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Acta Crystallogr Sect E Struct Rep Online. 2009 June 1; 65(Pt 6): o1242–o1243.
Published online 2009 May 14. doi:  10.1107/S160053680901650X
PMCID: PMC2969595

4-{[(E)-(4-Chloro­phen­yl)methyl­idene]amino}-3-{2-[4-(2-methyl­prop­yl)phen­yl]eth­yl}-1H-1,2,4-triazole-5(4H)-thione

Abstract

The asymmetric unit of the title compound, C21H23ClN4S, contains nine crystallographically independent mol­ecules, labelled A to I. The orientation of the 2-[4-(2-methyl­prop­yl)phen­yl]ethyl unit with respect to the rest of the mol­ecule is significantly different in mol­ecules E, F, H and I compared to the other independent mol­ecules. The isobutyl group of mol­ecule B is disordered over two orientations, with occupancies of 0.764 (7) and 0.236 (7). The benzene rings of the chloro­phenyl and methyl­propyl­phenyl units form dihedral angles of 21.90 (11) and 71.47 (11)°, respectively, with the triazole ring in mol­ecule A [9.15 (11) and 80.37 (11)° in B, 7.14 (11) and 84.06 (11)° in C, 25.76 (11) and 76.59 (11)° in D, 13.68 (11) and 76.82 (10)° in E, 8.38 (11) and 69.77 (10)° in F, 30.34 (11) and 78.12 (11)° in G, 21.20 (11) and 71.58 (10)° in H, and 27.65 (11) and 65.23 (11)° in I]. In each independent mol­ecule, a C—H(...)S hydrogen bond is observed. The crystal packing is stabilized by N—H(...)S and C—H(...)S hydrogen bonds, and by C—H(...)π inter­actions involving the methyl­propyl­phenyl ring.

Related literature

For the activity of ibuprofen, see: Amir & Kumar (2007 [triangle]). For the activity of 1,2,4-triazol-5-one compounds, see: Demirbas et al. (2002 [triangle], 2004 [triangle]). For bond-length data, see: Allen et al. (1987 [triangle]). For related structures, see: Fun et al. (2008a [triangle],b [triangle]). For hydrogen-bond motifs, see: Bernstein et al. (1995 [triangle]). For the stability of the temperature controller used in the data collection, see: Cosier & Glazer (1986 [triangle]).

An external file that holds a picture, illustration, etc.
Object name is e-65-o1242-scheme1.jpg

Experimental

Crystal data

  • C21H23ClN4S
  • M r = 398.94
  • Triclinic, An external file that holds a picture, illustration, etc.
Object name is e-65-o1242-efi1.jpg
  • a = 13.1781 (2) Å
  • b = 23.7731 (4) Å
  • c = 30.8550 (5) Å
  • α = 92.861 (1)°
  • β = 101.520 (1)°
  • γ = 92.254 (1)°
  • V = 9447.8 (3) Å3
  • Z = 18
  • Mo Kα radiation
  • μ = 0.29 mm−1
  • T = 100 K
  • 0.55 × 0.34 × 0.13 mm

Data collection

  • Bruker SMART APEXII CCD area-detector diffractometer
  • Absorption correction: multi-scan (SADABS; Bruker, 2005 [triangle]) T min = 0.855, T max = 0.962
  • 157626 measured reflections
  • 38430 independent reflections
  • 27090 reflections with I > 2σ(I)
  • R int = 0.044

Refinement

  • R[F 2 > 2σ(F 2)] = 0.046
  • wR(F 2) = 0.139
  • S = 1.01
  • 38430 reflections
  • 2230 parameters
  • 71 restraints
  • H-atom parameters constrained
  • Δρmax = 0.84 e Å−3
  • Δρmin = −0.63 e Å−3

Data collection: APEX2 (Bruker, 2005 [triangle]); cell refinement: SAINT (Bruker, 2005 [triangle]); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 [triangle]); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, 2009 [triangle]).

Table 1
Hydrogen-bond geometry (Å, °)

Supplementary Material

Crystal structure: contains datablocks global, I. DOI: 10.1107/S160053680901650X/ci2794sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S160053680901650X/ci2794Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Acknowledgments

HKF and SRJ thank the Malaysian Government and Universiti Sains Malaysia for the Science Fund grant No. 305/PFIZIK/613312. SRJ thanks Universiti Sains Malaysia for a postdoctoral research fellowship. HKF also thanks Universiti Sains Malaysia for the Research University Golden Goose grant No. 1001/PFIZIK/811012.

supplementary crystallographic information

Comment

1,2,4-Triazoles and their derivatives represent an overwhelming and rapid developing field in modern heterocyclic chemistry. Similarly, ibuprofen belongs to the class of non-steroidal anti-inflammatory drugs (NSAIDs) with antipyretic, anti-inflammatory and analgesic properties (Amir & Kumar, 2007). Our earlier studies involved synthesis of heterocyclic compounds containing in their structures both the ibuprofen and 1,2,4-triazole fragments (Fun et al., 2008a,b). Schiff base derivatives of 1,2,4-triazol-5-ones are found to possess antitumor activity (Demirbas et al., 2004). Some Schiff base derivatives of acetic acid hydrazides containing 1,2,4-triazol-5-one ring have displayed antitumoral activity against breast cancer, while 2-phenyl ethylidenamino and 2-phenyl ethylamino derivatives of 4-amino-1,2,4-triazol-5-ones have been found to be effective towards non-small cell lung cancer, CNC and breast cancer (Demirbas et al., 2002). In this connection and in continuation of our interest in the synthesis of chemically and biologically important heterocycles, we now report the title compound which is a substituted 1,2,4-triazole Schiff base carrying ibuprofen moiety.

The asymmetric unit of the title compound (Fig. 1) contains nine crystallographically independent molecules (say A to I; their atoms are labelled with suffixes A to I). The orientation of the 1-[4-(2-methylpropyl)phenyl]ethyl unit with respect to the rest of the molecule is different in some of these molecules. This is indicated by the C(H3)—C···C—C(H2) i.e. the C21—C10···C17—C18 torsion angle of -10.8 (2), 3.2 (2), 7.0 (2), -2.1 (2), 151.60 (18), 156.32 (18), 42.1 (3), 154.01 (18) and 156.10 (18)°, respectively, in molecules A, B, C, D, E, F, G, H and I. This is also clearly shown in a superimposed fit (Fig. 3) of molecule A (solid) and other molecules (dashed lines). Bond lengths (Allen et al., 1987) and angles are normal. The isobutyl group of the molecule B is disordered over two orientations with occupancies of 0.764 (7) and 0.236 (7). The C1–C6 and C11–C16 benzene rings form dihedral angles of 21.90 (11) and 71.47 (11)°, respectively, with the triazole ring in molecule A [9.15 (11)° and 80.37 (11)° in B, 7.14 (11)° and 84.06 (11)° in C, 25.76 (11)° and 76.59 (11)° in D, 13.68 (11)° and 76.82 (10)° in E, 8.38 (11)° and 69.77 (10)° in F, 30.34 (11)° and 78.12 (11)° in G, 21.20 (11)° and 71.58 (10)° in H, and 27.65 (11)° and 65.23 (11)° in molecule I]. In six of the molecules, the C1–C6 and C11–C16 benzene rings are almost perpendicular to each other [dihedral angles are: 87.65 (10)° (A), 89.42 (10)° (B), 89.02 (10)° (C), 89.52 (10) (E), 87.24 (10)° (H) and 87.15 (10)° (I)]. The dihedral angle between the two benzene rings in the other three molecules are 79.74 (10)° (D), 78.13 (10)° (F), and 74.11 (10)° (G). In each independent molecule a C—H···S hydrogen bond is observed (Bernstein et al., 1995).

The crystal packing is stabilized by N—H···S and C—H···S hydrogen bonds, and C—H···π interactions involving the methylpropylphenyl ring.

Experimental

The title compound, a Schiff base, was obtained by refluxing 4-amino-5-[1-(4-isobutylphenyl)ethyl]-4H-1,2,4-triazole-3-thiol (0.01 mol) and 4-chlorobenzaldehyde (0.01 mol) in ethanol (50 ml) by adding 3 drops of concentrated sulfuric acid for 3 h. The solid product obtained was collected by filtration, washed with ethanol and dried. It was then recrystallized using ethanol. Single crystals suitable for X-ray analysis were obtained by slow evaporation of an ethanol–N,N-dimethylformamide (3:1) solution.

Refinement

H atoms were positioned geometrically [C—H = 0.93–0.98 Å and N—H = 0.86 Å] and refined using a riding model, with Uiso(H) = 1.2Ueq(C, N) and 1.5Ueq(methyl C). A rotating group model was used for the methyl groups. The methylpropyl unit of molecule B is disordered over two sites with occupancies of 0.764 (7) and 0.236 (7).

Figures

Fig. 1.
The asymmetric unit of the title compound, showing 30% probability displacement ellipsoids and the atom numbering scheme of molecule A and molecule B. For clarity labelling is not shown for the remaining seven molecules.
Fig. 2.
One of the nine independent molecules in the asymmertic unit to show clearly the atomic labelling. The other eight molecules are labelled in a similar manner.
Fig. 3.
Superimposed fit of molecule A (solid lines) and molecules B to I (dashed lines).

Crystal data

C21H23ClN4SZ = 18
Mr = 398.94F(000) = 3780
Triclinic, P1Dx = 1.262 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 13.1781 (2) ÅCell parameters from 9483 reflections
b = 23.7731 (4) Åθ = 2.4–30.9°
c = 30.8550 (5) ŵ = 0.29 mm1
α = 92.861 (1)°T = 100 K
β = 101.520 (1)°Block, colourless
γ = 92.254 (1)°0.55 × 0.34 × 0.13 mm
V = 9447.8 (3) Å3

Data collection

Bruker SMART APEXII CCD area-detector diffractometer38430 independent reflections
Radiation source: fine-focus sealed tube27090 reflections with I > 2σ(I)
graphiteRint = 0.044
[var phi] and ω scansθmax = 26.5°, θmin = 0.7°
Absorption correction: multi-scan (SADABS; Bruker, 2005)h = −16→14
Tmin = 0.855, Tmax = 0.962k = −29→29
157626 measured reflectionsl = −38→38

Refinement

Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.046Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.139H-atom parameters constrained
S = 1.01w = 1/[σ2(Fo2) + (0.0694P)2 + 3.1587P] where P = (Fo2 + 2Fc2)/3
38430 reflections(Δ/σ)max = 0.001
2230 parametersΔρmax = 0.84 e Å3
71 restraintsΔρmin = −0.63 e Å3

Special details

Experimental. The crystal was placed in the cold stream of an Oxford Cyrosystems Cobra open-flow nitrogen cryostat (Cosier & Glazer, 1986) operating at 100.0 (1) K.
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

xyzUiso*/UeqOcc. (<1)
Cl1A0.85383 (5)0.82060 (3)0.703247 (19)0.03750 (15)
S1A0.25870 (5)0.80270 (2)0.780325 (18)0.02729 (13)
N1A0.23128 (14)0.88548 (7)0.84039 (6)0.0237 (4)
H1AB0.17240.87110.84340.028*
N2A0.27375 (14)0.93578 (7)0.86153 (6)0.0246 (4)
N3A0.37677 (13)0.89701 (7)0.82143 (5)0.0202 (4)
N4A0.46114 (14)0.89728 (7)0.80031 (5)0.0211 (4)
C1A0.64370 (17)0.88998 (9)0.76293 (7)0.0231 (5)
H1AA0.63000.92580.77320.028*
C2A0.72680 (17)0.88322 (9)0.74275 (7)0.0262 (5)
H2AA0.76930.91410.73930.031*
C3A0.74637 (18)0.82949 (9)0.72757 (7)0.0260 (5)
C4A0.68417 (18)0.78280 (9)0.73183 (7)0.0267 (5)
H4AA0.69790.74720.72120.032*
C5A0.60083 (18)0.79017 (9)0.75234 (7)0.0246 (5)
H5AA0.55850.75910.75560.030*
C6A0.57929 (16)0.84360 (8)0.76826 (6)0.0202 (4)
C7A0.49208 (17)0.84877 (9)0.79050 (6)0.0223 (5)
H7AA0.45850.81640.79770.027*
C8A0.28930 (17)0.86102 (9)0.81480 (6)0.0217 (5)
C9A0.36170 (17)0.94227 (8)0.84916 (7)0.0213 (5)
C10A0.43785 (17)0.99199 (8)0.86148 (7)0.0224 (5)
H10A0.46491.00070.83510.027*
C11A0.52965 (17)0.97921 (8)0.89767 (7)0.0220 (5)
C12A0.51540 (18)0.96624 (9)0.93983 (7)0.0249 (5)
H12A0.44880.96320.94560.030*
C13A0.60008 (18)0.95797 (9)0.97309 (7)0.0278 (5)
H13A0.58920.94951.00100.033*
C14A0.70079 (18)0.96204 (9)0.96593 (7)0.0288 (5)
C15A0.71414 (18)0.97422 (9)0.92368 (7)0.0295 (5)
H15A0.78080.97700.91800.035*
C16A0.63030 (18)0.98220 (9)0.89010 (7)0.0262 (5)
H16A0.64130.98970.86200.031*
C17A0.7925 (2)0.95564 (10)1.00328 (8)0.0371 (6)
H17A0.78000.92191.01830.045*
H17B0.85360.95040.99080.045*
C18A0.8142 (2)1.00507 (11)1.03694 (8)0.0423 (7)
H18A0.75321.00751.05050.051*
C19A0.9063 (2)0.99401 (14)1.07425 (10)0.0664 (10)
H19A0.91621.02471.09640.100*
H19B0.96780.99091.06230.100*
H19C0.89220.95951.08740.100*
C20A0.8294 (3)1.06006 (12)1.01865 (11)0.0753 (11)
H20A0.77001.06680.99630.113*
H20B0.89011.05991.00580.113*
H20C0.83821.08931.04190.113*
C21A0.38360 (18)1.04385 (9)0.87514 (7)0.0296 (5)
H21A0.32941.05260.85100.044*
H21B0.43301.07530.88250.044*
H21C0.35441.03610.90050.044*
Cl1B−0.13778 (5)0.99741 (3)0.82181 (2)0.03966 (16)
S1B0.48175 (5)1.06825 (2)0.758803 (18)0.02621 (13)
N1B0.51925 (14)0.98842 (7)0.69898 (5)0.0238 (4)
H1BB0.57651.00520.69630.029*
N2B0.48270 (14)0.93719 (7)0.67713 (6)0.0245 (4)
N3B0.37483 (13)0.97019 (7)0.71727 (5)0.0198 (4)
N4B0.28658 (13)0.96490 (7)0.73551 (5)0.0208 (4)
C1B0.09189 (17)0.95660 (8)0.76112 (7)0.0231 (5)
H1BA0.11020.92540.74550.028*
C2B0.00098 (18)0.95409 (9)0.77678 (7)0.0262 (5)
H2BA−0.04250.92170.77140.031*
C3B−0.02473 (18)1.00067 (10)0.80065 (7)0.0266 (5)
C4B0.03792 (19)1.04946 (9)0.80802 (7)0.0292 (5)
H4BA0.01981.08040.82400.035*
C5B0.12753 (18)1.05204 (9)0.79153 (7)0.0261 (5)
H5BA0.16911.08520.79590.031*
C6B0.15686 (17)1.00537 (8)0.76832 (6)0.0211 (5)
C7B0.25204 (17)1.00978 (9)0.75097 (6)0.0220 (5)
H7BA0.28711.04450.75110.026*
C8B0.45772 (17)1.00959 (8)0.72473 (6)0.0216 (5)
C9B0.39551 (17)0.92678 (8)0.68903 (6)0.0210 (5)
C10B0.32423 (16)0.87562 (8)0.67458 (7)0.0227 (5)
H10B0.30050.86230.70060.027*
C11B0.22964 (17)0.89028 (8)0.64081 (7)0.0213 (5)
C12B0.24070 (17)0.91431 (9)0.60174 (7)0.0243 (5)
H12B0.30670.92240.59660.029*
C13B0.15441 (18)0.92629 (9)0.57037 (7)0.0264 (5)
H13B0.16360.94240.54450.032*
C14B0.05462 (18)0.91472 (9)0.57686 (7)0.0270 (5)
C15B0.04343 (18)0.89046 (9)0.61604 (7)0.0300 (5)
H15B−0.02260.88220.62120.036*
C16B0.13016 (17)0.87850 (9)0.64746 (7)0.0253 (5)
H16B0.12120.86230.67340.030*
C17B−0.03791 (19)0.92605 (10)0.54174 (8)0.0358 (6)
H17C−0.03150.96470.53360.043*0.764 (7)
H17Q−0.10000.92210.55400.043*0.764 (7)
H17R−0.01450.94850.52030.043*0.236 (7)
H17S−0.08350.94830.55540.043*0.236 (7)
C18B−0.0503 (3)0.88723 (13)0.50063 (10)0.0308 (10)0.764 (7)
H18B0.00620.89890.48610.037*0.764 (7)
C19B−0.0382 (4)0.8256 (2)0.50700 (19)0.0389 (12)0.764 (7)
H19D0.03030.81990.52330.058*0.764 (7)
H19E−0.04890.80530.47860.058*0.764 (7)
H19F−0.08840.81200.52320.058*0.764 (7)
C20B−0.1495 (4)0.8974 (2)0.46773 (15)0.0476 (12)0.764 (7)
H20D−0.15190.87500.44080.071*0.764 (7)
H20E−0.15090.93660.46150.071*0.764 (7)
H20F−0.20840.88720.48020.071*0.764 (7)
C18X−0.0996 (8)0.8745 (4)0.5164 (3)0.017 (3)*0.236 (7)
H18J−0.14470.86580.53720.020*0.236 (7)
C19X−0.0640 (16)0.8310 (9)0.5134 (7)0.037 (5)*0.236 (7)
H19G−0.06300.81190.54020.055*0.236 (7)
H19H0.00550.83630.50870.055*0.236 (7)
H19I−0.10510.80870.48880.055*0.236 (7)
C20X−0.1838 (12)0.8951 (7)0.4767 (5)0.031 (3)*0.236 (7)
H20G−0.23310.86450.46510.046*0.236 (7)
H20H−0.15010.90740.45380.046*0.236 (7)
H20I−0.21910.92580.48740.046*0.236 (7)
C21B0.38263 (17)0.82869 (9)0.65628 (7)0.0277 (5)
H21D0.44020.81950.67870.041*
H21E0.40760.84120.63100.041*
H21F0.33680.79590.64760.041*
Cl1C0.38051 (5)0.10472 (3)0.632486 (19)0.03874 (15)
S1C−0.23891 (4)0.02693 (2)0.695205 (17)0.02521 (13)
N1C−0.28244 (14)0.11008 (7)0.75088 (5)0.0232 (4)
H1CB−0.33880.09280.75410.028*
N2C−0.24996 (14)0.16287 (7)0.77044 (6)0.0244 (4)
N3C−0.13860 (13)0.12876 (7)0.73237 (5)0.0199 (4)
N4C−0.04987 (13)0.13417 (7)0.71452 (5)0.0201 (4)
C1C0.14639 (17)0.14414 (9)0.69089 (7)0.0234 (5)
H1CA0.12630.17530.70590.028*
C2C0.23754 (17)0.14752 (9)0.67526 (7)0.0261 (5)
H2CA0.27890.18070.67970.031*
C3C0.26654 (17)0.10072 (10)0.65291 (7)0.0261 (5)
C4C0.20609 (18)0.05100 (9)0.64595 (7)0.0279 (5)
H4CA0.22610.02010.63060.033*
C5C0.11595 (18)0.04784 (9)0.66201 (7)0.0248 (5)
H5CA0.07570.01420.65790.030*
C6C0.08405 (16)0.09423 (8)0.68433 (6)0.0203 (5)
C7C−0.01182 (16)0.08933 (8)0.70132 (6)0.0212 (5)
H7CA−0.04450.05420.70250.025*
C8C−0.21894 (17)0.08805 (8)0.72646 (7)0.0212 (5)
C9C−0.16298 (17)0.17350 (8)0.75831 (6)0.0204 (5)
C10C−0.09444 (17)0.22588 (8)0.77116 (7)0.0224 (5)
H10C−0.07220.23850.74460.027*
C11C0.00160 (17)0.21418 (8)0.80516 (7)0.0226 (5)
C12C−0.00735 (18)0.18729 (9)0.84341 (7)0.0254 (5)
H12C−0.07260.17540.84770.030*
C13C0.07946 (18)0.17800 (9)0.87509 (7)0.0286 (5)
H13C0.07160.15990.90030.034*
C14C0.17827 (18)0.19510 (9)0.87012 (7)0.0307 (5)
C15C0.18699 (19)0.22212 (10)0.83171 (7)0.0336 (6)
H15C0.25220.23400.82750.040*
C16C0.09996 (18)0.23145 (10)0.79982 (7)0.0298 (5)
H16C0.10760.24950.77450.036*
C17C0.2725 (2)0.18702 (11)0.90596 (8)0.0385 (6)
H17D0.33440.19830.89540.046*
H17E0.27590.14730.91160.046*
C18C0.2714 (2)0.22064 (11)0.94913 (8)0.0395 (6)
H18C0.21540.20420.96180.047*
C19C0.2511 (2)0.28123 (10)0.94309 (8)0.0358 (6)
H19J0.18240.28430.92600.054*
H19K0.30070.29760.92780.054*
H19L0.25710.30080.97150.054*
C20C0.3740 (2)0.21397 (12)0.98213 (9)0.0560 (8)
H20J0.37190.23361.00990.084*
H20K0.43060.22950.97050.084*
H20L0.38340.17470.98660.084*
C21C−0.15519 (17)0.27256 (9)0.78850 (7)0.0273 (5)
H21G−0.21450.27970.76610.041*
H21H−0.11150.30640.79570.041*
H21I−0.17780.26090.81450.041*
Cl1D0.37045 (5)0.28423 (3)0.74544 (2)0.04183 (16)
S1D0.96227 (5)0.30506 (2)0.666660 (19)0.02873 (14)
N1D0.99868 (14)0.21702 (7)0.61318 (6)0.0242 (4)
H1DB1.05720.23160.60980.029*
N2D0.95998 (14)0.16449 (7)0.59513 (6)0.0239 (4)
N3D0.85226 (13)0.20589 (7)0.63133 (5)0.0192 (4)
N4D0.76695 (13)0.20644 (7)0.65203 (5)0.0204 (4)
C1D0.58706 (17)0.21390 (9)0.69013 (7)0.0234 (5)
H1DA0.60550.17770.68310.028*
C2D0.50422 (18)0.22107 (9)0.71066 (7)0.0274 (5)
H2DA0.46750.18990.71800.033*
C3D0.47642 (18)0.27519 (10)0.72026 (7)0.0271 (5)
C4D0.53066 (19)0.32223 (9)0.71050 (7)0.0292 (5)
H4DA0.51140.35830.71740.035*
C5D0.61388 (18)0.31474 (9)0.69028 (7)0.0261 (5)
H5DA0.65090.34610.68350.031*
C6D0.64357 (17)0.26058 (8)0.67978 (6)0.0216 (5)
C7D0.73190 (17)0.25500 (9)0.65830 (7)0.0231 (5)
H7DA0.76290.28690.64910.028*
C8D0.93738 (17)0.24321 (8)0.63626 (7)0.0221 (5)
C9D0.87164 (17)0.15822 (8)0.60703 (7)0.0207 (5)
C10D0.79832 (17)0.10732 (8)0.59684 (7)0.0219 (5)
H10D0.77500.09880.62420.026*
C11D0.70285 (16)0.11824 (8)0.56214 (7)0.0205 (5)
C12D0.71159 (17)0.13153 (9)0.51955 (7)0.0245 (5)
H12D0.77680.13550.51260.029*
C13D0.62404 (18)0.13894 (9)0.48753 (7)0.0259 (5)
H13D0.63160.14830.45940.031*
C14D0.52500 (17)0.13275 (8)0.49657 (7)0.0237 (5)
C15D0.51685 (17)0.11976 (9)0.53907 (7)0.0252 (5)
H15D0.45160.11550.54600.030*
C16D0.60436 (17)0.11306 (8)0.57150 (7)0.0234 (5)
H16D0.59690.10500.59990.028*
C17D0.42990 (18)0.13953 (10)0.46129 (7)0.0306 (5)
H17F0.43300.17740.45110.037*
H17G0.36930.13600.47460.037*
C18D0.4155 (2)0.09812 (10)0.42165 (8)0.0373 (6)
H18D0.47420.10510.40720.045*
C19D0.3172 (2)0.10925 (12)0.38805 (9)0.0489 (7)
H19M0.31880.14810.38090.073*
H19N0.25750.10110.40050.073*
H19O0.31370.08560.36160.073*
C20D0.4168 (3)0.03784 (11)0.43289 (10)0.0654 (10)
H20M0.48240.03100.45140.098*
H20N0.40670.01410.40610.098*
H20O0.36210.02970.44840.098*
C21D0.85355 (18)0.05629 (9)0.58289 (7)0.0284 (5)
H21J0.91290.05020.60560.043*
H21K0.87560.06300.55570.043*
H21L0.80690.02350.57860.043*
Cl1E0.83044 (5)0.32101 (4)0.52096 (2)0.0523 (2)
S1E0.23746 (4)0.26006 (2)0.605360 (18)0.02509 (13)
N1E0.18327 (14)0.35298 (7)0.64801 (6)0.0245 (4)
H1EB0.12990.33580.65430.029*
N2E0.20849 (14)0.40927 (7)0.65912 (6)0.0243 (4)
N3E0.32237 (13)0.36989 (7)0.62506 (5)0.0191 (4)
N4E0.40700 (13)0.37266 (7)0.60432 (5)0.0204 (4)
C1E0.59372 (17)0.37713 (9)0.57074 (7)0.0254 (5)
H1EA0.56850.41170.57780.031*
C2E0.68195 (18)0.37577 (10)0.55298 (7)0.0308 (5)
H2EA0.71660.40900.54820.037*
C3E0.71792 (18)0.32367 (11)0.54239 (7)0.0316 (6)
C4E0.66797 (19)0.27400 (10)0.54895 (7)0.0340 (6)
H4EA0.69290.23960.54130.041*
C5E0.58016 (18)0.27578 (9)0.56701 (7)0.0281 (5)
H5EA0.54610.24230.57170.034*
C6E0.54213 (16)0.32738 (9)0.57820 (6)0.0206 (5)
C7E0.45121 (17)0.32657 (8)0.59876 (7)0.0216 (5)
H7EA0.42580.29290.60770.026*
C8E0.24898 (17)0.32730 (8)0.62652 (7)0.0214 (5)
C9E0.29259 (16)0.41873 (8)0.64459 (6)0.0203 (5)
C10E0.35474 (16)0.47371 (8)0.64964 (7)0.0205 (5)
H10E0.38200.47820.62260.025*
C11E0.44614 (16)0.47289 (8)0.68857 (7)0.0193 (4)
C12E0.42888 (17)0.47057 (8)0.73171 (7)0.0239 (5)
H12E0.36130.46870.73640.029*
C13E0.51114 (18)0.47104 (8)0.76738 (7)0.0249 (5)
H13E0.49790.47000.79580.030*
C14E0.61355 (17)0.47297 (8)0.76179 (7)0.0222 (5)
C15E0.63021 (17)0.47492 (9)0.71866 (7)0.0242 (5)
H15E0.69770.47630.71390.029*
C16E0.54792 (17)0.47485 (8)0.68273 (7)0.0225 (5)
H16E0.56120.47610.65430.027*
C17E0.70236 (18)0.47314 (9)0.80112 (7)0.0288 (5)
H17H0.67970.48900.82700.035*
H17I0.75850.49770.79580.035*
C18E0.74432 (17)0.41484 (9)0.81149 (7)0.0267 (5)
H18E0.76400.39820.78480.032*
C19E0.84109 (19)0.42163 (11)0.84840 (8)0.0375 (6)
H19P0.86930.38540.85390.056*
H19Q0.82300.43750.87490.056*
H19R0.89180.44630.83960.056*
C20E0.66371 (19)0.37535 (9)0.82456 (7)0.0304 (5)
H20P0.60360.37120.80100.046*
H20Q0.64440.39070.85100.046*
H20R0.69210.33920.83000.046*
C21E0.28509 (17)0.52254 (9)0.65482 (7)0.0265 (5)
H21M0.23090.52270.62890.040*
H21N0.32560.55750.65840.040*
H21O0.25510.51800.68040.040*
Cl1F0.61591 (5)0.22275 (3)0.07918 (2)0.04443 (17)
S1F0.01418 (5)0.15690 (2)0.156284 (18)0.02538 (13)
N1F−0.03279 (14)0.24510 (7)0.20618 (6)0.0230 (4)
H1FB−0.08730.22760.21120.028*
N2F−0.00403 (14)0.29996 (7)0.22143 (6)0.0237 (4)
N3F0.10801 (13)0.26323 (7)0.18493 (5)0.0191 (4)
N4F0.19458 (13)0.26727 (7)0.16541 (5)0.0203 (4)
C1F0.38710 (17)0.27321 (9)0.13664 (7)0.0229 (5)
H1FA0.36700.30670.14860.028*
C2F0.47581 (17)0.27338 (9)0.11922 (7)0.0262 (5)
H2FA0.51570.30660.11950.031*
C3F0.50449 (18)0.22315 (10)0.10123 (7)0.0274 (5)
C4F0.44603 (18)0.17331 (10)0.10040 (7)0.0290 (5)
H4FA0.46560.14010.08790.035*
C5F0.35829 (17)0.17378 (9)0.11835 (7)0.0252 (5)
H5FA0.31920.14030.11830.030*
C6F0.32706 (16)0.22344 (8)0.13659 (6)0.0204 (5)
C7F0.23444 (16)0.22115 (8)0.15585 (6)0.0209 (5)
H7FA0.20480.18660.16110.025*
C8F0.03097 (16)0.22131 (8)0.18287 (6)0.0207 (5)
C9F0.08118 (17)0.31028 (8)0.20781 (6)0.0208 (5)
C10F0.14413 (16)0.36518 (8)0.21492 (7)0.0210 (5)
H10F0.17320.37070.18850.025*
C11F0.23369 (16)0.36485 (8)0.25454 (7)0.0197 (4)
C12F0.21410 (17)0.36079 (9)0.29701 (7)0.0235 (5)
H12F0.14610.35620.30090.028*
C13F0.29481 (17)0.36354 (9)0.33353 (7)0.0243 (5)
H13F0.27990.36100.36160.029*
C14F0.39763 (17)0.36997 (8)0.32934 (7)0.0223 (5)
C15F0.41655 (17)0.37352 (9)0.28657 (7)0.0238 (5)
H15F0.48460.37770.28270.029*
C16F0.33629 (17)0.37100 (8)0.24988 (7)0.0225 (5)
H16F0.35110.37340.22180.027*
C17F0.48446 (18)0.37296 (9)0.36946 (7)0.0286 (5)
H17J0.45760.38600.39510.034*
H17K0.53700.40070.36530.034*
C18F0.53579 (18)0.31678 (10)0.37932 (7)0.0293 (5)
H18F0.55960.30300.35280.035*
C19F0.6300 (2)0.32591 (12)0.41714 (8)0.0424 (7)
H19S0.66260.29080.42250.064*
H19T0.60830.33980.44340.064*
H19U0.67840.35290.40930.064*
C20F0.46005 (19)0.27271 (10)0.39009 (8)0.0334 (6)
H20S0.40260.26640.36550.050*
H20T0.43520.28560.41590.050*
H20U0.49420.23810.39570.050*
C21F0.07324 (17)0.41368 (9)0.22009 (7)0.0260 (5)
H21P0.01970.41400.19400.039*
H21Q0.11330.44890.22420.039*
H21R0.04240.40850.24540.039*
Cl1G0.58511 (5)0.40958 (3)0.18862 (2)0.04281 (16)
S1G1.16825 (4)0.42348 (2)0.104365 (18)0.02504 (13)
N1G1.21206 (14)0.32959 (7)0.05923 (6)0.0233 (4)
H1GB1.26980.34420.05500.028*
N2G1.17793 (14)0.27500 (7)0.04536 (6)0.0231 (4)
N3G1.06574 (13)0.31906 (7)0.07773 (5)0.0185 (4)
N4G0.98101 (13)0.32122 (7)0.09861 (5)0.0203 (4)
C1G0.80628 (17)0.33359 (9)0.14017 (7)0.0240 (5)
H1GA0.82920.29730.13790.029*
C2G0.72490 (18)0.34339 (9)0.16089 (7)0.0263 (5)
H2GA0.69360.31410.17310.032*
C3G0.68998 (18)0.39769 (9)0.16335 (7)0.0272 (5)
C4G0.73655 (18)0.44226 (9)0.14642 (7)0.0287 (5)
H4GA0.71290.47840.14870.034*
C5G0.81881 (18)0.43217 (9)0.12609 (7)0.0253 (5)
H5GA0.85080.46190.11460.030*
C6G0.85492 (16)0.37790 (9)0.12243 (6)0.0214 (5)
C7G0.94166 (16)0.36968 (9)0.10018 (7)0.0221 (5)
H7GA0.96850.39970.08710.027*
C8G1.14795 (16)0.35804 (9)0.07979 (6)0.0209 (5)
C9G1.08977 (17)0.26937 (8)0.05733 (6)0.0202 (5)
C10G1.01953 (16)0.21699 (8)0.04971 (7)0.0200 (4)
H10G0.99090.21240.07640.024*
C11G0.92961 (16)0.22226 (8)0.01104 (7)0.0202 (5)
C12G0.94703 (18)0.22974 (9)−0.03141 (7)0.0241 (5)
H12G1.01450.2316−0.03620.029*
C13G0.86454 (18)0.23437 (9)−0.06671 (7)0.0279 (5)
H13G0.87780.2394−0.09480.033*
C14G0.76256 (18)0.23168 (9)−0.06087 (7)0.0270 (5)
C15G0.74543 (18)0.22366 (9)−0.01858 (8)0.0284 (5)
H15G0.67780.2213−0.01390.034*
C16G0.82765 (17)0.21918 (8)0.01690 (7)0.0242 (5)
H16G0.81430.21410.04500.029*
C17G0.67432 (19)0.23786 (10)−0.09968 (8)0.0392 (6)
H17L0.62760.2644−0.09040.047*
H17M0.70270.2546−0.12300.047*
C18G0.6130 (3)0.18650 (13)−0.11869 (11)0.0737 (11)
H18G0.57270.1778−0.09620.088*
C19G0.5293 (2)0.19908 (13)−0.15886 (9)0.0615 (9)
H19V0.48310.1664−0.16750.092*
H19W0.56160.2084−0.18300.092*
H19X0.49100.2303−0.15110.092*
C20G0.6627 (2)0.13471 (10)−0.12500 (9)0.0512 (8)
H20V0.70500.1255−0.09740.077*
H20W0.70540.1392−0.14660.077*
H20X0.61090.1049−0.13530.077*
C21G1.08169 (17)0.16519 (9)0.04283 (7)0.0270 (5)
H21S1.13690.16270.06810.041*
H21T1.11020.16870.01670.041*
H21U1.03680.13180.03940.041*
Cl1H1.02420 (5)0.40189 (3)−0.045821 (19)0.03688 (15)
S1H0.43759 (5)0.37605 (2)0.041519 (18)0.02556 (13)
N1H0.38960 (14)0.47216 (7)0.08227 (6)0.0239 (4)
H1HB0.33660.45640.09000.029*
N2H0.41720 (14)0.52880 (7)0.09088 (6)0.0239 (4)
N3H0.52718 (13)0.48497 (7)0.05740 (5)0.0196 (4)
N4H0.61012 (13)0.48358 (7)0.03534 (5)0.0205 (4)
C1H0.79151 (17)0.47527 (9)−0.00335 (7)0.0235 (5)
H1HA0.76690.5113−0.00150.028*
C2H0.87734 (17)0.46685 (9)−0.02172 (7)0.0257 (5)
H2HA0.91070.4969−0.03230.031*
C3H0.91316 (17)0.41282 (9)−0.02425 (7)0.0244 (5)
C4H0.86412 (17)0.36714 (9)−0.00976 (7)0.0261 (5)
H4HA0.88830.3311−0.01230.031*
C5H0.77832 (17)0.37606 (9)0.00866 (7)0.0243 (5)
H5HA0.74470.34570.01870.029*
C6H0.74128 (16)0.43015 (8)0.01248 (6)0.0199 (4)
C7H0.65312 (16)0.43635 (9)0.03395 (6)0.0206 (5)
H7HA0.62780.40560.04680.025*
C8H0.45228 (16)0.44400 (8)0.06095 (6)0.0209 (5)
C9H0.50066 (16)0.53573 (8)0.07510 (6)0.0197 (4)
C10H0.56260 (16)0.59010 (8)0.07582 (7)0.0211 (5)
H10H0.58890.59040.04830.025*
C11H0.65567 (16)0.59353 (8)0.11423 (7)0.0194 (4)
C12H0.64300 (17)0.60276 (9)0.15775 (7)0.0241 (5)
H12H0.57670.60590.16350.029*
C13H0.72808 (17)0.60732 (8)0.19258 (7)0.0251 (5)
H13H0.71780.61330.22140.030*
C14H0.82834 (17)0.60317 (8)0.18542 (7)0.0218 (5)
C15H0.84039 (17)0.59375 (9)0.14183 (7)0.0236 (5)
H15H0.90670.59070.13610.028*
C16H0.75610 (16)0.58881 (8)0.10692 (7)0.0220 (5)
H16H0.76650.58230.07820.026*
C17H0.92053 (17)0.60769 (9)0.22347 (7)0.0268 (5)
H17N0.90060.62640.24890.032*
H17O0.97500.63110.21540.032*
C18H0.96387 (17)0.55080 (9)0.23681 (7)0.0255 (5)
H18H0.98320.53200.21090.031*
C19H1.06095 (19)0.55962 (10)0.27334 (7)0.0351 (6)
H19Y1.11210.58240.26310.053*
H19Z1.08820.52370.28090.053*
H1911.04360.57820.29900.053*
C20H0.88276 (19)0.51299 (9)0.25169 (8)0.0319 (6)
H20Y0.91060.47700.25830.048*
H20Z0.82220.50800.22840.048*
H21V0.86440.53020.27770.048*
C21H0.49287 (17)0.64007 (9)0.07671 (7)0.0266 (5)
H21W0.43610.63600.05170.040*
H21X0.53240.67450.07550.040*
H21Y0.46640.64100.10350.040*
Cl1I1.21296 (5)0.48789 (3)0.37854 (2)0.04423 (17)
S1I0.63155 (5)0.47533 (2)0.466598 (18)0.02747 (13)
N1I0.59003 (14)0.57092 (7)0.51038 (6)0.0244 (4)
H1IB0.53570.55590.51750.029*
N2I0.62130 (14)0.62674 (7)0.52048 (6)0.0247 (4)
N3I0.72941 (13)0.58167 (7)0.48649 (5)0.0201 (4)
N4I0.81187 (13)0.57847 (7)0.46423 (5)0.0213 (4)
C1I0.98724 (17)0.56479 (9)0.42320 (7)0.0248 (5)
H1IA0.96240.60090.42390.030*
C2I1.06996 (18)0.55470 (9)0.40310 (7)0.0268 (5)
H2IA1.10060.58350.39010.032*
C3I1.10663 (18)0.50063 (10)0.40270 (7)0.0282 (5)
C4I1.06109 (18)0.45684 (9)0.42097 (7)0.0284 (5)
H4IA1.08580.42080.41990.034*
C5I0.97828 (17)0.46743 (9)0.44087 (7)0.0254 (5)
H5IA0.94730.43820.45330.030*
C6I0.94023 (16)0.52160 (8)0.44255 (6)0.0207 (5)
C7I0.85423 (16)0.53067 (8)0.46493 (7)0.0214 (5)
H7IA0.82980.50160.47980.026*
C8I0.65090 (17)0.54208 (9)0.48856 (7)0.0226 (5)
C9I0.70565 (17)0.63272 (8)0.50505 (7)0.0216 (5)
C10I0.76918 (16)0.68664 (8)0.50607 (7)0.0212 (5)
H10I0.79680.68640.47880.025*
C11I0.86090 (16)0.69193 (8)0.54503 (7)0.0193 (4)
C12I0.84706 (18)0.70529 (9)0.58789 (7)0.0253 (5)
H12I0.78040.70900.59310.030*
C13I0.93140 (18)0.71319 (9)0.62292 (7)0.0268 (5)
H13I0.92020.72200.65120.032*
C14I1.03210 (17)0.70825 (8)0.61671 (7)0.0231 (5)
C15I1.04555 (18)0.69423 (9)0.57389 (7)0.0261 (5)
H15I1.11220.69040.56880.031*
C16I0.96180 (17)0.68593 (9)0.53876 (7)0.0239 (5)
H16I0.97300.67620.51060.029*
C17I1.12368 (18)0.71675 (9)0.65488 (7)0.0282 (5)
H17T1.10160.73590.67970.034*
H17U1.17600.74110.64620.034*
C18I1.17252 (18)0.66182 (9)0.67021 (7)0.0273 (5)
H18I1.19520.64300.64510.033*
C19I1.2675 (2)0.67446 (11)0.70738 (8)0.0379 (6)
H1921.29970.63990.71540.057*
H1931.24650.69200.73270.057*
H1941.31600.69940.69740.057*
C20I1.0944 (2)0.62250 (9)0.68511 (8)0.0346 (6)
H21Z1.12600.58790.69340.052*
H22A1.03570.61470.66130.052*
H22B1.07210.64000.71010.052*
C21I0.69959 (17)0.73684 (9)0.50584 (7)0.0252 (5)
H22C0.64430.73270.48020.038*
H22D0.73980.77120.50500.038*
H22E0.67110.73800.53220.038*

Atomic displacement parameters (Å2)

U11U22U33U12U13U23
Cl1A0.0357 (4)0.0464 (4)0.0350 (3)0.0158 (3)0.0155 (3)0.0025 (3)
S1A0.0278 (3)0.0259 (3)0.0285 (3)−0.0075 (2)0.0104 (2)−0.0070 (2)
N1A0.0207 (11)0.0243 (9)0.0258 (9)−0.0042 (8)0.0058 (8)−0.0031 (7)
N2A0.0250 (11)0.0230 (9)0.0242 (9)−0.0010 (8)0.0029 (8)−0.0034 (7)
N3A0.0186 (10)0.0210 (9)0.0207 (9)−0.0006 (7)0.0044 (7)−0.0012 (7)
N4A0.0197 (10)0.0246 (9)0.0191 (9)0.0000 (8)0.0043 (7)0.0000 (7)
C1A0.0269 (13)0.0203 (11)0.0214 (11)0.0039 (9)0.0027 (9)0.0008 (8)
C2A0.0243 (13)0.0263 (12)0.0281 (12)0.0038 (10)0.0047 (10)0.0040 (9)
C3A0.0274 (14)0.0336 (12)0.0178 (10)0.0086 (10)0.0053 (9)0.0022 (9)
C4A0.0360 (15)0.0237 (11)0.0197 (11)0.0100 (10)0.0024 (10)−0.0006 (9)
C5A0.0299 (14)0.0221 (11)0.0200 (10)0.0013 (9)0.0003 (9)0.0014 (8)
C6A0.0196 (12)0.0248 (11)0.0153 (10)0.0022 (9)0.0011 (8)0.0008 (8)
C7A0.0244 (13)0.0206 (11)0.0197 (10)−0.0005 (9)−0.0010 (9)0.0021 (8)
C8A0.0236 (13)0.0232 (11)0.0181 (10)−0.0027 (9)0.0047 (9)0.0014 (8)
C9A0.0226 (13)0.0200 (10)0.0205 (10)0.0029 (9)0.0022 (9)0.0008 (8)
C10A0.0252 (13)0.0211 (11)0.0204 (10)−0.0015 (9)0.0047 (9)−0.0012 (8)
C11A0.0251 (13)0.0153 (10)0.0239 (11)−0.0014 (9)0.0027 (9)−0.0038 (8)
C12A0.0230 (13)0.0238 (11)0.0270 (11)−0.0013 (9)0.0048 (10)−0.0033 (9)
C13A0.0348 (15)0.0229 (11)0.0248 (11)0.0006 (10)0.0046 (10)−0.0016 (9)
C14A0.0287 (14)0.0196 (11)0.0339 (13)0.0033 (10)−0.0019 (10)−0.0075 (9)
C15A0.0239 (14)0.0283 (12)0.0351 (13)0.0024 (10)0.0053 (10)−0.0067 (10)
C16A0.0318 (14)0.0219 (11)0.0249 (11)−0.0018 (10)0.0078 (10)−0.0041 (9)
C17A0.0360 (16)0.0351 (13)0.0356 (13)0.0107 (11)−0.0045 (11)−0.0034 (11)
C18A0.0392 (17)0.0420 (15)0.0381 (14)0.0069 (12)−0.0090 (12)−0.0080 (12)
C19A0.061 (2)0.072 (2)0.0506 (18)0.0190 (17)−0.0242 (16)−0.0159 (16)
C20A0.087 (3)0.0431 (18)0.076 (2)−0.0200 (17)−0.027 (2)−0.0015 (16)
C21A0.0308 (14)0.0229 (11)0.0323 (12)0.0032 (10)0.0000 (10)−0.0003 (9)
Cl1B0.0323 (4)0.0573 (4)0.0332 (3)0.0098 (3)0.0144 (3)0.0024 (3)
S1B0.0276 (3)0.0255 (3)0.0246 (3)−0.0095 (2)0.0070 (2)−0.0059 (2)
N1B0.0206 (11)0.0253 (9)0.0243 (9)−0.0070 (8)0.0048 (8)−0.0035 (7)
N2B0.0242 (11)0.0235 (9)0.0234 (9)−0.0033 (8)0.0010 (8)−0.0036 (7)
N3B0.0190 (10)0.0217 (9)0.0177 (8)−0.0033 (7)0.0022 (7)0.0000 (7)
N4B0.0184 (10)0.0257 (9)0.0177 (9)−0.0026 (8)0.0023 (7)0.0021 (7)
C1B0.0253 (13)0.0192 (10)0.0244 (11)0.0019 (9)0.0033 (9)0.0011 (8)
C2B0.0252 (13)0.0263 (12)0.0274 (11)0.0019 (10)0.0050 (10)0.0066 (9)
C3B0.0247 (13)0.0355 (13)0.0205 (11)0.0075 (10)0.0049 (9)0.0063 (9)
C4B0.0350 (15)0.0292 (12)0.0220 (11)0.0094 (10)0.0020 (10)−0.0030 (9)
C5B0.0289 (14)0.0219 (11)0.0250 (11)0.0006 (9)−0.0001 (10)0.0005 (9)
C6B0.0221 (12)0.0218 (11)0.0181 (10)0.0008 (9)0.0006 (9)0.0024 (8)
C7B0.0236 (13)0.0200 (10)0.0201 (10)−0.0020 (9)−0.0003 (9)0.0022 (8)
C8B0.0210 (12)0.0227 (11)0.0199 (10)−0.0041 (9)0.0016 (9)0.0036 (8)
C9B0.0207 (13)0.0230 (11)0.0181 (10)0.0006 (9)0.0016 (9)0.0007 (8)
C10B0.0223 (13)0.0201 (10)0.0238 (11)−0.0025 (9)0.0015 (9)−0.0009 (8)
C11B0.0235 (13)0.0168 (10)0.0222 (11)−0.0003 (9)0.0025 (9)−0.0037 (8)
C12B0.0212 (13)0.0237 (11)0.0270 (11)−0.0032 (9)0.0040 (9)−0.0023 (9)
C13B0.0335 (15)0.0209 (11)0.0230 (11)−0.0019 (10)0.0024 (10)0.0000 (9)
C14B0.0261 (14)0.0219 (11)0.0301 (12)0.0044 (9)0.0005 (10)−0.0085 (9)
C15B0.0229 (13)0.0342 (13)0.0319 (12)0.0001 (10)0.0054 (10)−0.0075 (10)
C16B0.0244 (13)0.0258 (11)0.0248 (11)−0.0040 (9)0.0052 (10)−0.0031 (9)
C17B0.0306 (15)0.0362 (14)0.0372 (14)0.0087 (11)−0.0009 (11)−0.0025 (11)
C18B0.031 (2)0.0341 (18)0.0262 (17)−0.0017 (14)0.0021 (14)0.0033 (13)
C19B0.029 (3)0.033 (2)0.049 (3)−0.003 (2)0.000 (2)−0.0151 (18)
C20B0.038 (3)0.068 (3)0.033 (2)0.017 (2)−0.005 (2)−0.0003 (19)
C21B0.0259 (13)0.0214 (11)0.0325 (12)0.0011 (9)−0.0010 (10)−0.0019 (9)
Cl1C0.0294 (4)0.0600 (4)0.0309 (3)0.0093 (3)0.0140 (3)0.0042 (3)
S1C0.0275 (3)0.0221 (3)0.0255 (3)−0.0078 (2)0.0071 (2)−0.0038 (2)
N1C0.0199 (10)0.0236 (9)0.0253 (9)−0.0060 (8)0.0048 (8)−0.0031 (7)
N2C0.0234 (11)0.0232 (9)0.0250 (9)−0.0023 (8)0.0028 (8)−0.0028 (7)
N3C0.0212 (10)0.0185 (9)0.0194 (9)−0.0032 (7)0.0037 (7)0.0000 (7)
N4C0.0163 (10)0.0232 (9)0.0209 (9)−0.0028 (7)0.0045 (7)0.0012 (7)
C1C0.0250 (13)0.0192 (10)0.0259 (11)0.0027 (9)0.0048 (9)−0.0001 (9)
C2C0.0224 (13)0.0265 (12)0.0297 (12)0.0010 (9)0.0049 (10)0.0054 (9)
C3C0.0232 (13)0.0375 (13)0.0189 (10)0.0081 (10)0.0046 (9)0.0070 (9)
C4C0.0332 (15)0.0294 (12)0.0205 (11)0.0099 (10)0.0033 (10)−0.0030 (9)
C5C0.0285 (14)0.0224 (11)0.0212 (11)0.0038 (9)−0.0009 (9)0.0005 (8)
C6C0.0214 (12)0.0236 (11)0.0155 (10)0.0029 (9)0.0025 (9)0.0023 (8)
C7C0.0226 (13)0.0193 (10)0.0194 (10)−0.0030 (9)−0.0003 (9)0.0015 (8)
C8C0.0210 (12)0.0220 (11)0.0199 (10)−0.0021 (9)0.0029 (9)0.0026 (8)
C9C0.0195 (12)0.0217 (11)0.0194 (10)0.0008 (9)0.0029 (9)0.0002 (8)
C10C0.0240 (13)0.0202 (10)0.0228 (11)−0.0024 (9)0.0056 (9)−0.0016 (8)
C11C0.0232 (13)0.0194 (10)0.0243 (11)−0.0006 (9)0.0046 (9)−0.0055 (8)
C12C0.0250 (13)0.0219 (11)0.0274 (11)−0.0054 (9)0.0032 (10)−0.0038 (9)
C13C0.0344 (15)0.0207 (11)0.0277 (12)−0.0005 (10)0.0006 (10)−0.0037 (9)
C14C0.0280 (14)0.0306 (12)0.0304 (12)0.0066 (10)0.0011 (10)−0.0120 (10)
C15C0.0215 (14)0.0480 (15)0.0313 (13)−0.0022 (11)0.0086 (10)−0.0098 (11)
C16C0.0271 (14)0.0376 (13)0.0238 (11)−0.0019 (10)0.0054 (10)−0.0048 (10)
C17C0.0301 (15)0.0505 (16)0.0327 (13)0.0126 (12)0.0007 (11)−0.0052 (11)
C18C0.0409 (17)0.0408 (15)0.0329 (13)0.0005 (12)−0.0017 (12)0.0015 (11)
C19C0.0377 (16)0.0370 (14)0.0304 (13)−0.0084 (11)0.0043 (11)−0.0032 (10)
C20C0.060 (2)0.0511 (18)0.0441 (16)0.0034 (15)−0.0195 (15)0.0040 (13)
C21C0.0242 (13)0.0227 (11)0.0339 (12)0.0010 (9)0.0041 (10)−0.0019 (9)
Cl1D0.0416 (4)0.0476 (4)0.0427 (4)0.0160 (3)0.0221 (3)−0.0010 (3)
S1D0.0286 (3)0.0255 (3)0.0324 (3)−0.0097 (2)0.0119 (3)−0.0102 (2)
N1D0.0212 (11)0.0228 (9)0.0285 (10)−0.0054 (8)0.0077 (8)−0.0048 (7)
N2D0.0216 (11)0.0221 (9)0.0266 (10)−0.0014 (8)0.0036 (8)−0.0038 (7)
N3D0.0192 (10)0.0184 (9)0.0200 (9)−0.0028 (7)0.0053 (7)−0.0017 (7)
N4D0.0176 (10)0.0238 (9)0.0188 (9)−0.0018 (7)0.0029 (7)−0.0018 (7)
C1D0.0246 (13)0.0213 (11)0.0237 (11)0.0030 (9)0.0040 (9)−0.0012 (8)
C2D0.0289 (14)0.0255 (12)0.0283 (12)0.0019 (10)0.0067 (10)0.0020 (9)
C3D0.0252 (13)0.0351 (13)0.0222 (11)0.0100 (10)0.0071 (9)−0.0028 (9)
C4D0.0372 (15)0.0242 (12)0.0253 (11)0.0115 (10)0.0034 (10)−0.0029 (9)
C5D0.0307 (14)0.0215 (11)0.0248 (11)0.0028 (10)0.0029 (10)−0.0019 (9)
C6D0.0218 (12)0.0235 (11)0.0176 (10)0.0016 (9)0.0003 (9)−0.0029 (8)
C7D0.0234 (13)0.0208 (11)0.0222 (11)−0.0021 (9)−0.0007 (9)−0.0018 (8)
C8D0.0215 (13)0.0214 (11)0.0226 (11)−0.0014 (9)0.0037 (9)0.0001 (8)
C9D0.0211 (13)0.0188 (10)0.0209 (10)0.0002 (9)0.0017 (9)−0.0009 (8)
C10D0.0248 (13)0.0199 (10)0.0203 (10)−0.0013 (9)0.0039 (9)−0.0009 (8)
C11D0.0208 (12)0.0165 (10)0.0237 (11)−0.0018 (9)0.0051 (9)−0.0043 (8)
C12D0.0212 (13)0.0281 (12)0.0243 (11)−0.0031 (9)0.0062 (9)−0.0017 (9)
C13D0.0299 (14)0.0274 (12)0.0195 (11)−0.0018 (10)0.0038 (10)0.0012 (9)
C14D0.0234 (13)0.0198 (11)0.0262 (11)0.0015 (9)0.0021 (9)−0.0022 (9)
C15D0.0196 (13)0.0255 (11)0.0312 (12)−0.0014 (9)0.0086 (10)−0.0030 (9)
C16D0.0267 (13)0.0223 (11)0.0213 (11)−0.0023 (9)0.0058 (9)−0.0007 (8)
C17D0.0289 (14)0.0312 (12)0.0300 (12)0.0047 (10)0.0019 (10)0.0008 (10)
C18D0.0345 (15)0.0368 (14)0.0350 (13)0.0036 (11)−0.0049 (11)−0.0042 (11)
C19D0.0443 (18)0.0543 (17)0.0391 (15)0.0077 (14)−0.0124 (13)−0.0045 (13)
C20D0.080 (2)0.0307 (15)0.064 (2)−0.0105 (15)−0.0362 (17)0.0045 (13)
C21D0.0261 (14)0.0229 (11)0.0335 (12)−0.0011 (9)0.0015 (10)−0.0037 (9)
Cl1E0.0261 (4)0.0951 (6)0.0372 (4)0.0076 (4)0.0134 (3)−0.0141 (4)
S1E0.0274 (3)0.0191 (3)0.0300 (3)−0.0041 (2)0.0109 (2)−0.0024 (2)
N1E0.0218 (11)0.0224 (9)0.0297 (10)−0.0046 (8)0.0083 (8)−0.0031 (8)
N2E0.0212 (11)0.0221 (9)0.0293 (10)−0.0024 (8)0.0067 (8)−0.0036 (7)
N3E0.0173 (10)0.0179 (9)0.0222 (9)−0.0011 (7)0.0045 (7)0.0008 (7)
N4E0.0167 (10)0.0234 (9)0.0222 (9)0.0004 (7)0.0063 (7)0.0010 (7)
C1E0.0237 (13)0.0261 (11)0.0269 (11)0.0051 (9)0.0048 (10)0.0039 (9)
C2E0.0265 (14)0.0397 (14)0.0273 (12)0.0024 (11)0.0064 (10)0.0069 (10)
C3E0.0192 (13)0.0550 (16)0.0208 (11)0.0088 (11)0.0043 (9)−0.0032 (10)
C4E0.0294 (15)0.0393 (14)0.0315 (13)0.0139 (11)0.0031 (11)−0.0109 (11)
C5E0.0275 (14)0.0250 (12)0.0298 (12)0.0063 (10)0.0014 (10)−0.0035 (9)
C6E0.0179 (12)0.0252 (11)0.0182 (10)0.0032 (9)0.0021 (9)−0.0004 (8)
C7E0.0227 (13)0.0187 (10)0.0228 (11)0.0006 (9)0.0028 (9)0.0016 (8)
C8E0.0205 (12)0.0229 (11)0.0206 (10)−0.0011 (9)0.0036 (9)0.0020 (8)
C9E0.0187 (12)0.0210 (10)0.0209 (10)0.0023 (9)0.0035 (9)−0.0003 (8)
C10E0.0202 (12)0.0170 (10)0.0249 (11)−0.0006 (9)0.0066 (9)−0.0008 (8)
C11E0.0199 (12)0.0128 (9)0.0256 (11)0.0017 (8)0.0060 (9)−0.0017 (8)
C12E0.0204 (13)0.0233 (11)0.0300 (12)0.0030 (9)0.0102 (10)0.0000 (9)
C13E0.0336 (14)0.0191 (11)0.0242 (11)0.0044 (9)0.0107 (10)0.0007 (8)
C14E0.0225 (13)0.0157 (10)0.0279 (11)−0.0004 (9)0.0043 (9)0.0004 (8)
C15E0.0187 (12)0.0231 (11)0.0314 (12)−0.0028 (9)0.0076 (10)0.0011 (9)
C16E0.0229 (13)0.0209 (11)0.0248 (11)−0.0020 (9)0.0079 (9)0.0022 (8)
C17E0.0293 (14)0.0259 (12)0.0289 (12)−0.0026 (10)0.0013 (10)−0.0001 (9)
C18E0.0260 (13)0.0329 (12)0.0221 (11)0.0055 (10)0.0071 (9)0.0002 (9)
C19E0.0312 (15)0.0457 (15)0.0341 (13)0.0092 (12)0.0015 (11)0.0032 (11)
C20E0.0371 (15)0.0266 (12)0.0289 (12)0.0047 (10)0.0097 (11)0.0020 (9)
C21E0.0230 (13)0.0223 (11)0.0343 (12)0.0033 (9)0.0050 (10)0.0015 (9)
Cl1F0.0291 (4)0.0704 (5)0.0380 (3)0.0105 (3)0.0165 (3)−0.0011 (3)
S1F0.0295 (3)0.0197 (3)0.0282 (3)−0.0033 (2)0.0103 (2)−0.0012 (2)
N1F0.0211 (11)0.0208 (9)0.0273 (10)−0.0040 (8)0.0071 (8)−0.0019 (7)
N2F0.0221 (11)0.0214 (9)0.0269 (9)−0.0015 (8)0.0044 (8)−0.0024 (7)
N3F0.0188 (10)0.0176 (8)0.0216 (9)−0.0004 (7)0.0060 (7)0.0008 (7)
N4F0.0182 (10)0.0237 (9)0.0199 (9)0.0012 (7)0.0058 (7)0.0007 (7)
C1F0.0219 (13)0.0223 (11)0.0245 (11)0.0056 (9)0.0035 (9)0.0013 (9)
C2F0.0238 (13)0.0293 (12)0.0262 (11)0.0015 (10)0.0050 (10)0.0059 (9)
C3F0.0221 (13)0.0424 (14)0.0191 (11)0.0089 (10)0.0058 (9)0.0032 (9)
C4F0.0320 (15)0.0331 (13)0.0208 (11)0.0131 (11)0.0016 (10)−0.0041 (9)
C5F0.0265 (13)0.0209 (11)0.0268 (11)0.0062 (9)0.0017 (10)−0.0005 (9)
C6F0.0192 (12)0.0223 (11)0.0194 (10)0.0033 (9)0.0027 (9)0.0024 (8)
C7F0.0201 (12)0.0195 (10)0.0220 (10)−0.0007 (9)0.0019 (9)0.0019 (8)
C8F0.0199 (12)0.0215 (11)0.0204 (10)0.0008 (9)0.0028 (9)0.0052 (8)
C9F0.0200 (12)0.0213 (11)0.0204 (10)0.0022 (9)0.0020 (9)0.0006 (8)
C10F0.0217 (12)0.0202 (10)0.0214 (10)0.0007 (9)0.0051 (9)0.0005 (8)
C11F0.0204 (12)0.0136 (10)0.0255 (11)0.0009 (8)0.0060 (9)−0.0006 (8)
C12F0.0196 (12)0.0253 (11)0.0278 (11)0.0033 (9)0.0097 (9)0.0000 (9)
C13F0.0287 (14)0.0236 (11)0.0229 (11)0.0033 (9)0.0106 (10)0.0010 (9)
C14F0.0233 (13)0.0174 (10)0.0246 (11)−0.0015 (9)0.0023 (9)−0.0008 (8)
C15F0.0168 (12)0.0243 (11)0.0307 (12)−0.0049 (9)0.0073 (9)0.0008 (9)
C16F0.0266 (13)0.0196 (10)0.0225 (11)−0.0037 (9)0.0090 (9)−0.0007 (8)
C17F0.0263 (14)0.0286 (12)0.0289 (12)−0.0046 (10)0.0022 (10)0.0008 (9)
C18F0.0247 (14)0.0399 (14)0.0240 (11)0.0057 (10)0.0062 (10)0.0011 (10)
C19F0.0321 (16)0.0569 (17)0.0358 (14)0.0064 (13)−0.0003 (12)0.0064 (12)
C20F0.0380 (16)0.0311 (13)0.0326 (13)0.0079 (11)0.0089 (11)0.0048 (10)
C21F0.0235 (13)0.0214 (11)0.0330 (12)0.0048 (9)0.0048 (10)0.0018 (9)
Cl1G0.0428 (4)0.0482 (4)0.0446 (4)0.0182 (3)0.0234 (3)0.0004 (3)
S1G0.0277 (3)0.0206 (3)0.0276 (3)−0.0052 (2)0.0100 (2)−0.0041 (2)
N1G0.0215 (11)0.0215 (9)0.0265 (9)−0.0042 (8)0.0061 (8)−0.0024 (7)
N2G0.0217 (11)0.0216 (9)0.0255 (9)−0.0007 (8)0.0048 (8)−0.0030 (7)
N3G0.0174 (10)0.0173 (8)0.0212 (9)0.0000 (7)0.0054 (7)−0.0003 (7)
N4G0.0174 (10)0.0232 (9)0.0201 (9)0.0007 (7)0.0038 (7)−0.0008 (7)
C1G0.0243 (13)0.0219 (11)0.0253 (11)0.0042 (9)0.0034 (9)0.0003 (9)
C2G0.0278 (14)0.0274 (12)0.0246 (11)0.0049 (10)0.0064 (10)0.0023 (9)
C3G0.0264 (14)0.0338 (13)0.0223 (11)0.0092 (10)0.0065 (10)−0.0038 (9)
C4G0.0354 (15)0.0238 (11)0.0255 (11)0.0115 (10)0.0018 (10)−0.0027 (9)
C5G0.0283 (14)0.0215 (11)0.0240 (11)0.0039 (9)0.0001 (10)−0.0001 (9)
C6G0.0193 (12)0.0231 (11)0.0194 (10)0.0037 (9)−0.0010 (9)−0.0031 (8)
C7G0.0222 (13)0.0206 (11)0.0216 (11)0.0000 (9)0.0007 (9)−0.0002 (8)
C8G0.0192 (12)0.0236 (11)0.0188 (10)−0.0012 (9)0.0016 (9)0.0007 (8)
C9G0.0203 (13)0.0210 (10)0.0185 (10)0.0017 (9)0.0020 (9)0.0001 (8)
C10G0.0196 (12)0.0174 (10)0.0232 (10)0.0005 (8)0.0051 (9)0.0004 (8)
C11G0.0201 (12)0.0142 (10)0.0257 (11)−0.0007 (8)0.0045 (9)−0.0023 (8)
C12G0.0230 (13)0.0247 (11)0.0254 (11)−0.0004 (9)0.0078 (9)−0.0017 (9)
C13G0.0328 (15)0.0270 (12)0.0232 (11)−0.0001 (10)0.0054 (10)−0.0020 (9)
C14G0.0265 (14)0.0173 (10)0.0340 (13)0.0008 (9)−0.0011 (10)−0.0009 (9)
C15G0.0190 (13)0.0254 (12)0.0407 (13)−0.0001 (9)0.0067 (10)−0.0017 (10)
C16G0.0237 (13)0.0228 (11)0.0275 (11)−0.0011 (9)0.0094 (10)−0.0001 (9)
C17G0.0332 (15)0.0323 (13)0.0448 (15)0.0038 (11)−0.0097 (12)0.0017 (11)
C18G0.084 (3)0.0505 (18)0.061 (2)0.0240 (17)−0.0443 (18)−0.0234 (15)
C19G0.063 (2)0.0565 (19)0.0480 (17)0.0131 (16)−0.0270 (15)−0.0160 (14)
C20G0.062 (2)0.0312 (14)0.0505 (17)−0.0050 (13)−0.0091 (15)−0.0001 (12)
C21G0.0243 (13)0.0200 (11)0.0348 (12)0.0023 (9)0.0019 (10)−0.0024 (9)
Cl1H0.0265 (3)0.0524 (4)0.0345 (3)0.0095 (3)0.0128 (3)−0.0033 (3)
S1H0.0278 (3)0.0208 (3)0.0297 (3)−0.0036 (2)0.0114 (2)−0.0023 (2)
N1H0.0217 (11)0.0224 (9)0.0290 (10)−0.0044 (8)0.0107 (8)−0.0020 (7)
N2H0.0221 (11)0.0211 (9)0.0286 (10)−0.0011 (8)0.0069 (8)−0.0032 (7)
N3H0.0170 (10)0.0205 (9)0.0224 (9)0.0015 (7)0.0063 (7)0.0013 (7)
N4H0.0178 (10)0.0231 (9)0.0210 (9)0.0013 (7)0.0054 (7)0.0001 (7)
C1H0.0224 (13)0.0229 (11)0.0247 (11)0.0036 (9)0.0026 (9)0.0026 (9)
C2H0.0229 (13)0.0285 (12)0.0261 (11)0.0014 (10)0.0049 (10)0.0058 (9)
C3H0.0188 (12)0.0364 (13)0.0175 (10)0.0076 (10)0.0021 (9)−0.0031 (9)
C4H0.0264 (14)0.0266 (12)0.0242 (11)0.0071 (10)0.0029 (10)−0.0039 (9)
C5H0.0238 (13)0.0224 (11)0.0255 (11)0.0010 (9)0.0027 (9)−0.0012 (9)
C6H0.0170 (12)0.0232 (11)0.0182 (10)0.0012 (9)0.0011 (8)−0.0008 (8)
C7H0.0177 (12)0.0219 (11)0.0216 (10)−0.0003 (9)0.0024 (9)0.0023 (8)
C8H0.0198 (12)0.0224 (11)0.0209 (10)0.0014 (9)0.0046 (9)0.0030 (8)
C9H0.0164 (12)0.0209 (10)0.0219 (10)0.0026 (9)0.0041 (9)0.0000 (8)
C10H0.0176 (12)0.0209 (10)0.0255 (11)0.0007 (9)0.0061 (9)0.0024 (8)
C11H0.0198 (12)0.0140 (10)0.0251 (11)0.0012 (8)0.0060 (9)0.0027 (8)
C12H0.0211 (13)0.0241 (11)0.0295 (12)0.0040 (9)0.0101 (10)0.0006 (9)
C13H0.0314 (14)0.0226 (11)0.0231 (11)0.0060 (10)0.0098 (10)−0.0012 (9)
C14H0.0216 (13)0.0146 (10)0.0289 (11)0.0008 (9)0.0045 (9)0.0010 (8)
C15H0.0164 (12)0.0256 (11)0.0306 (12)0.0009 (9)0.0092 (9)0.0031 (9)
C16H0.0222 (13)0.0224 (11)0.0235 (11)−0.0002 (9)0.0100 (9)0.0016 (8)
C17H0.0270 (14)0.0237 (11)0.0276 (12)−0.0025 (10)0.0023 (10)−0.0010 (9)
C18H0.0279 (14)0.0261 (11)0.0239 (11)0.0063 (10)0.0079 (10)0.0001 (9)
C19H0.0362 (16)0.0386 (14)0.0289 (12)0.0106 (11)0.0020 (11)−0.0023 (10)
C20H0.0391 (16)0.0269 (12)0.0331 (13)0.0069 (11)0.0136 (11)0.0057 (10)
C21H0.0207 (13)0.0234 (11)0.0362 (13)0.0030 (9)0.0067 (10)0.0015 (9)
Cl1I0.0440 (4)0.0502 (4)0.0469 (4)0.0210 (3)0.0258 (3)0.0029 (3)
S1I0.0290 (3)0.0224 (3)0.0327 (3)−0.0040 (2)0.0125 (3)−0.0031 (2)
N1I0.0218 (11)0.0218 (9)0.0309 (10)−0.0042 (8)0.0104 (8)−0.0017 (8)
N2I0.0229 (11)0.0220 (9)0.0299 (10)−0.0022 (8)0.0085 (8)−0.0026 (8)
N3I0.0181 (10)0.0199 (9)0.0231 (9)0.0004 (7)0.0060 (7)0.0008 (7)
N4I0.0192 (10)0.0228 (9)0.0228 (9)0.0014 (8)0.0072 (8)−0.0012 (7)
C1I0.0248 (13)0.0226 (11)0.0266 (11)0.0055 (9)0.0035 (10)−0.0004 (9)
C2I0.0282 (14)0.0275 (12)0.0265 (11)0.0064 (10)0.0081 (10)0.0040 (9)
C3I0.0278 (14)0.0347 (13)0.0233 (11)0.0100 (10)0.0075 (10)−0.0014 (9)
C4I0.0343 (15)0.0222 (11)0.0277 (12)0.0111 (10)0.0035 (10)−0.0032 (9)
C5I0.0278 (14)0.0220 (11)0.0250 (11)0.0035 (9)0.0022 (10)−0.0010 (9)
C6I0.0182 (12)0.0225 (11)0.0203 (10)0.0038 (9)0.0017 (9)−0.0022 (8)
C7I0.0198 (12)0.0199 (10)0.0227 (11)−0.0003 (9)0.0007 (9)0.0008 (8)
C8I0.0204 (13)0.0251 (11)0.0228 (11)0.0004 (9)0.0052 (9)0.0027 (9)
C9I0.0210 (13)0.0212 (11)0.0228 (11)0.0031 (9)0.0049 (9)0.0005 (8)
C10I0.0210 (12)0.0201 (10)0.0241 (11)0.0023 (9)0.0080 (9)0.0005 (8)
C11I0.0203 (12)0.0135 (9)0.0253 (11)0.0003 (8)0.0069 (9)0.0030 (8)
C12I0.0215 (13)0.0268 (11)0.0305 (12)0.0030 (9)0.0118 (10)0.0019 (9)
C13I0.0325 (14)0.0256 (11)0.0245 (11)0.0037 (10)0.0111 (10)−0.0017 (9)
C14I0.0261 (13)0.0150 (10)0.0292 (11)−0.0001 (9)0.0075 (10)0.0027 (8)
C15I0.0194 (13)0.0282 (12)0.0329 (12)0.0023 (9)0.0096 (10)0.0043 (9)
C16I0.0252 (13)0.0249 (11)0.0246 (11)0.0029 (9)0.0117 (9)0.0024 (9)
C17I0.0311 (14)0.0246 (11)0.0267 (12)−0.0029 (10)0.0019 (10)−0.0001 (9)
C18I0.0328 (14)0.0281 (12)0.0232 (11)0.0076 (10)0.0100 (10)0.0020 (9)
C19I0.0388 (16)0.0445 (15)0.0298 (13)0.0106 (12)0.0041 (11)0.0018 (11)
C20I0.0454 (17)0.0281 (12)0.0353 (13)0.0103 (11)0.0174 (12)0.0073 (10)
C21I0.0223 (13)0.0226 (11)0.0316 (12)0.0047 (9)0.0069 (10)0.0003 (9)

Geometric parameters (Å, °)

Cl1A—C3A1.745 (2)C6E—C7E1.463 (3)
S1A—C8A1.689 (2)C7E—H7EA0.93
N1A—C8A1.333 (3)C9E—C10E1.499 (3)
N1A—N2A1.376 (2)C10E—C11E1.523 (3)
N1A—H1AB0.86C10E—C21E1.529 (3)
N2A—C9A1.297 (3)C10E—H10E0.98
N3A—C8A1.383 (3)C11E—C16E1.388 (3)
N3A—C9A1.386 (3)C11E—C12E1.398 (3)
N3A—N4A1.396 (2)C12E—C13E1.381 (3)
N4A—C7A1.280 (3)C12E—H12E0.93
C1A—C2A1.375 (3)C13E—C14E1.394 (3)
C1A—C6A1.401 (3)C13E—H13E0.93
C1A—H1AA0.93C14E—C15E1.394 (3)
C2A—C3A1.390 (3)C14E—C17E1.508 (3)
C2A—H2AA0.93C15E—C16E1.387 (3)
C3A—C4A1.381 (3)C15E—H15E0.93
C4A—C5A1.385 (3)C16E—H16E0.93
C4A—H4AA0.93C17E—C18E1.537 (3)
C5A—C6A1.399 (3)C17E—H17H0.97
C5A—H5AA0.93C17E—H17I0.97
C6A—C7A1.458 (3)C18E—C20E1.518 (3)
C7A—H7AA0.93C18E—C19E1.528 (3)
C9A—C10A1.503 (3)C18E—H18E0.98
C10A—C11A1.525 (3)C19E—H19P0.96
C10A—C21A1.532 (3)C19E—H19Q0.96
C10A—H10A0.98C19E—H19R0.96
C11A—C16A1.392 (3)C20E—H20P0.96
C11A—C12A1.399 (3)C20E—H20Q0.96
C12A—C13A1.384 (3)C20E—H20R0.96
C12A—H12A0.93C21E—H21M0.96
C13A—C14A1.389 (3)C21E—H21N0.96
C13A—H13A0.93C21E—H21O0.96
C14A—C15A1.393 (3)Cl1F—C3F1.737 (2)
C14A—C17A1.512 (3)S1F—C8F1.686 (2)
C15A—C16A1.382 (3)N1F—C8F1.335 (3)
C15A—H15A0.93N1F—N2F1.376 (2)
C16A—H16A0.93N1F—H1FB0.86
C17A—C18A1.508 (3)N2F—C9F1.294 (3)
C17A—H17A0.97N3F—C8F1.384 (3)
C17A—H17B0.97N3F—C9F1.388 (3)
C18A—C20A1.472 (4)N3F—N4F1.395 (2)
C18A—C19A1.538 (3)N4F—C7F1.281 (3)
C18A—H18A0.98C1F—C2F1.381 (3)
C19A—H19A0.96C1F—C6F1.397 (3)
C19A—H19B0.96C1F—H1FA0.93
C19A—H19C0.96C2F—C3F1.389 (3)
C20A—H20A0.96C2F—H2FA0.93
C20A—H20B0.96C3F—C4F1.384 (3)
C20A—H20C0.96C4F—C5F1.378 (3)
C21A—H21A0.96C4F—H4FA0.93
C21A—H21B0.96C5F—C6F1.394 (3)
C21A—H21C0.96C5F—H5FA0.93
Cl1B—C3B1.742 (2)C6F—C7F1.461 (3)
S1B—C8B1.684 (2)C7F—H7FA0.93
N1B—C8B1.338 (3)C9F—C10F1.501 (3)
N1B—N2B1.383 (2)C10F—C11F1.521 (3)
N1B—H1BB0.86C10F—C21F1.534 (3)
N2B—C9B1.293 (3)C10F—H10F0.98
N3B—C8B1.386 (3)C11F—C16F1.391 (3)
N3B—C9B1.387 (3)C11F—C12F1.392 (3)
N3B—N4B1.394 (2)C12F—C13F1.383 (3)
N4B—C7B1.283 (3)C12F—H12F0.93
C1B—C2B1.379 (3)C13F—C14F1.390 (3)
C1B—C6B1.395 (3)C13F—H13F0.93
C1B—H1BA0.93C14F—C15F1.397 (3)
C2B—C3B1.390 (3)C14F—C17F1.505 (3)
C2B—H2BA0.93C15F—C16F1.383 (3)
C3B—C4B1.379 (3)C15F—H15F0.93
C4B—C5B1.376 (3)C16F—H16F0.93
C4B—H4BA0.93C17F—C18F1.537 (3)
C5B—C6B1.399 (3)C17F—H17J0.97
C5B—H5BA0.93C17F—H17K0.97
C6B—C7B1.461 (3)C18F—C20F1.513 (3)
C7B—H7BA0.93C18F—C19F1.525 (3)
C9B—C10B1.500 (3)C18F—H18F0.98
C10B—C11B1.521 (3)C19F—H19S0.96
C10B—C21B1.528 (3)C19F—H19T0.96
C10B—H10B0.98C19F—H19U0.96
C11B—C16B1.387 (3)C20F—H20S0.96
C11B—C12B1.390 (3)C20F—H20T0.96
C12B—C13B1.387 (3)C20F—H20U0.96
C12B—H12B0.93C21F—H21P0.96
C13B—C14B1.388 (3)C21F—H21Q0.96
C13B—H13B0.93C21F—H21R0.96
C14B—C15B1.396 (3)Cl1G—C3G1.743 (2)
C14B—C17B1.504 (3)S1G—C8G1.684 (2)
C15B—C16B1.392 (3)N1G—C8G1.338 (3)
C15B—H15B0.93N1G—N2G1.375 (2)
C16B—H16B0.93N1G—H1GB0.86
C17B—C18B1.509 (4)N2G—C9G1.292 (3)
C17B—C18X1.532 (9)N3G—C8G1.387 (3)
C17B—H17C0.97N3G—C9G1.388 (2)
C17B—H17Q0.97N3G—N4G1.397 (2)
C17B—H17R0.96N4G—C7G1.284 (3)
C17B—H17S0.96C1G—C2G1.375 (3)
C18B—C19B1.499 (6)C1G—C6G1.402 (3)
C18B—C20B1.523 (5)C1G—H1GA0.93
C18B—H18B0.98C2G—C3G1.391 (3)
C19B—H19D0.96C2G—H2GA0.93
C19B—H19E0.96C3G—C4G1.380 (3)
C19B—H19F0.96C4G—C5G1.380 (3)
C20B—H20D0.96C4G—H4GA0.93
C20B—H20E0.96C5G—C6G1.400 (3)
C20B—H20F0.96C5G—H5GA0.93
C18X—C19X1.16 (2)C6G—C7G1.461 (3)
C18X—C20X1.591 (17)C7G—H7GA0.93
C18X—H18J0.98C9G—C10G1.502 (3)
C19X—H19G0.96C10G—C11G1.518 (3)
C19X—H19H0.96C10G—C21G1.535 (3)
C19X—H19I0.96C10G—H10G0.98
C20X—H20G0.96C11G—C16G1.391 (3)
C20X—H20H0.96C11G—C12G1.393 (3)
C20X—H20I0.96C12G—C13G1.389 (3)
C21B—H21D0.96C12G—H12G0.93
C21B—H21E0.96C13G—C14G1.391 (3)
C21B—H21F0.96C13G—H13G0.93
Cl1C—C3C1.742 (2)C14G—C15G1.389 (3)
S1C—C8C1.685 (2)C14G—C17G1.511 (3)
N1C—C8C1.338 (3)C15G—C16G1.389 (3)
N1C—N2C1.379 (2)C15G—H15G0.93
N1C—H1CB0.86C16G—H16G0.93
N2C—C9C1.295 (3)C17G—C18G1.466 (4)
N3C—C8C1.384 (3)C17G—H17L0.97
N3C—C9C1.386 (3)C17G—H17M0.97
N3C—N4C1.393 (2)C18G—C20G1.440 (4)
N4C—C7C1.278 (3)C18G—C19G1.536 (4)
C1C—C2C1.382 (3)C18G—H18G0.98
C1C—C6C1.399 (3)C19G—H19V0.96
C1C—H1CA0.93C19G—H19W0.96
C2C—C3C1.386 (3)C19G—H19X0.96
C2C—H2CA0.93C20G—H20V0.96
C3C—C4C1.382 (3)C20G—H20W0.96
C4C—C5C1.376 (3)C20G—H20X0.96
C4C—H4CA0.93C21G—H21S0.96
C5C—C6C1.394 (3)C21G—H21T0.96
C5C—H5CA0.93C21G—H21U0.96
C6C—C7C1.464 (3)Cl1H—C3H1.747 (2)
C7C—H7CA0.93S1H—C8H1.685 (2)
C9C—C10C1.498 (3)N1H—C8H1.334 (3)
C10C—C11C1.519 (3)N1H—N2H1.379 (2)
C10C—C21C1.530 (3)N1H—H1HB0.86
C10C—H10C0.98N2H—C9H1.297 (3)
C11C—C16C1.388 (3)N3H—C8H1.383 (3)
C11C—C12C1.393 (3)N3H—C9H1.386 (2)
C12C—C13C1.381 (3)N3H—N4H1.399 (2)
C12C—H12C0.93N4H—C7H1.280 (3)
C13C—C14C1.389 (3)C1H—C2H1.380 (3)
C13C—H13C0.93C1H—C6H1.398 (3)
C14C—C15C1.398 (3)C1H—H1HA0.93
C14C—C17C1.515 (3)C2H—C3H1.390 (3)
C15C—C16C1.387 (3)C2H—H2HA0.93
C15C—H15C0.93C3H—C4H1.380 (3)
C16C—H16C0.93C4H—C5H1.382 (3)
C17C—C18C1.522 (3)C4H—H4HA0.93
C17C—H17D0.97C5H—C6H1.401 (3)
C17C—H17E0.97C5H—H5HA0.93
C18C—C19C1.490 (3)C6H—C7H1.456 (3)
C18C—C20C1.540 (3)C7H—H7HA0.93
C18C—H18C0.98C9H—C10H1.498 (3)
C19C—H19J0.96C10H—C11H1.522 (3)
C19C—H19K0.96C10H—C21H1.533 (3)
C19C—H19L0.96C10H—H10H0.98
C20C—H20J0.96C11H—C12H1.394 (3)
C20C—H20K0.96C11H—C16H1.394 (3)
C20C—H20L0.96C12H—C13H1.386 (3)
C21C—H21G0.96C12H—H12H0.93
C21C—H21H0.96C13H—C14H1.389 (3)
C21C—H21I0.96C13H—H13H0.93
Cl1D—C3D1.744 (2)C14H—C15H1.394 (3)
S1D—C8D1.688 (2)C14H—C17H1.508 (3)
N1D—C8D1.331 (3)C15H—C16H1.381 (3)
N1D—N2D1.377 (2)C15H—H15H0.93
N1D—H1DB0.86C16H—H16H0.93
N2D—C9D1.294 (3)C17H—C18H1.532 (3)
N3D—C8D1.382 (3)C17H—H17N0.97
N3D—C9D1.388 (2)C17H—H17O0.97
N3D—N4D1.400 (2)C18H—C20H1.524 (3)
N4D—C7D1.280 (3)C18H—C19H1.527 (3)
C1D—C2D1.379 (3)C18H—H18H0.98
C1D—C6D1.398 (3)C19H—H19Y0.96
C1D—H1DA0.93C19H—H19Z0.96
C2D—C3D1.386 (3)C19H—H1910.96
C2D—H2DA0.93C20H—H20Y0.96
C3D—C4D1.382 (3)C20H—H20Z0.96
C4D—C5D1.379 (3)C20H—H21V0.96
C4D—H4DA0.93C21H—H21W0.96
C5D—C6D1.401 (3)C21H—H21X0.96
C5D—H5DA0.93C21H—H21Y0.96
C6D—C7D1.457 (3)Cl1I—C3I1.743 (2)
C7D—H7DA0.93S1I—C8I1.683 (2)
C9D—C10D1.499 (3)N1I—C8I1.334 (3)
C10D—C11D1.521 (3)N1I—N2I1.376 (2)
C10D—C21D1.526 (3)N1I—H1IB0.86
C10D—H10D0.98N2I—C9I1.299 (3)
C11D—C16D1.387 (3)N3I—C8I1.384 (3)
C11D—C12D1.392 (3)N3I—C9I1.390 (3)
C12D—C13D1.384 (3)N3I—N4I1.399 (2)
C12D—H12D0.93N4I—C7I1.285 (3)
C13D—C14D1.392 (3)C1I—C2I1.381 (3)
C13D—H13D0.93C1I—C6I1.398 (3)
C14D—C15D1.386 (3)C1I—H1IA0.93
C14D—C17D1.507 (3)C2I—C3I1.391 (3)
C15D—C16D1.388 (3)C2I—H2IA0.93
C15D—H15D0.93C3I—C4I1.381 (3)
C16D—H16D0.93C4I—C5I1.380 (3)
C17D—C18D1.508 (3)C4I—H4IA0.93
C17D—H17F0.97C5I—C6I1.403 (3)
C17D—H17G0.97C5I—H5IA0.93
C18D—C20D1.491 (3)C6I—C7I1.458 (3)
C18D—C19D1.530 (3)C7I—H7IA0.93
C18D—H18D0.98C9I—C10I1.499 (3)
C19D—H19M0.96C10I—C11I1.521 (3)
C19D—H19N0.96C10I—C21I1.533 (3)
C19D—H19O0.96C10I—H10I0.98
C20D—H20M0.96C11I—C16I1.393 (3)
C20D—H20N0.96C11I—C12I1.394 (3)
C20D—H20O0.96C12I—C13I1.386 (3)
C21D—H21J0.96C12I—H12I0.93
C21D—H21K0.96C13I—C14I1.387 (3)
C21D—H21L0.96C13I—H13I0.93
Cl1E—C3E1.742 (2)C14I—C15I1.394 (3)
S1E—C8E1.686 (2)C14I—C17I1.508 (3)
N1E—C8E1.339 (3)C15I—C16I1.384 (3)
N1E—N2E1.376 (2)C15I—H15I0.93
N1E—H1EB0.86C16I—H16I0.93
N2E—C9E1.292 (3)C17I—C18I1.533 (3)
N3E—C8E1.381 (3)C17I—H17T0.97
N3E—C9E1.388 (2)C17I—H17U0.97
N3E—N4E1.393 (2)C18I—C20I1.517 (3)
N4E—C7E1.281 (3)C18I—C19I1.528 (3)
C1E—C2E1.382 (3)C18I—H18I0.98
C1E—C6E1.393 (3)C19I—H1920.96
C1E—H1EA0.93C19I—H1930.96
C2E—C3E1.390 (3)C19I—H1940.96
C2E—H2EA0.93C20I—H21Z0.96
C3E—C4E1.373 (3)C20I—H22A0.96
C4E—C5E1.382 (3)C20I—H22B0.96
C4E—H4EA0.93C21I—H22C0.96
C5E—C6E1.397 (3)C21I—H22D0.96
C5E—H5EA0.93C21I—H22E0.96
C8A—N1A—N2A114.17 (18)C9E—C10E—C11E109.83 (16)
C8A—N1A—H1AB122.9C9E—C10E—C21E109.97 (18)
N2A—N1A—H1AB122.9C11E—C10E—C21E112.18 (16)
C9A—N2A—N1A104.14 (17)C9E—C10E—H10E108.3
C8A—N3A—C9A107.86 (17)C11E—C10E—H10E108.3
C8A—N3A—N4A130.26 (16)C21E—C10E—H10E108.3
C9A—N3A—N4A121.09 (17)C16E—C11E—C12E118.05 (19)
C7A—N4A—N3A115.75 (17)C16E—C11E—C10E121.86 (18)
C2A—C1A—C6A120.8 (2)C12E—C11E—C10E120.09 (19)
C2A—C1A—H1AA119.6C13E—C12E—C11E120.7 (2)
C6A—C1A—H1AA119.6C13E—C12E—H12E119.7
C1A—C2A—C3A119.0 (2)C11E—C12E—H12E119.7
C1A—C2A—H2AA120.5C12E—C13E—C14E121.6 (2)
C3A—C2A—H2AA120.5C12E—C13E—H13E119.2
C4A—C3A—C2A121.9 (2)C14E—C13E—H13E119.2
C4A—C3A—Cl1A119.05 (17)C13E—C14E—C15E117.4 (2)
C2A—C3A—Cl1A119.06 (18)C13E—C14E—C17E120.9 (2)
C3A—C4A—C5A118.5 (2)C15E—C14E—C17E121.7 (2)
C3A—C4A—H4AA120.7C16E—C15E—C14E121.2 (2)
C5A—C4A—H4AA120.7C16E—C15E—H15E119.4
C4A—C5A—C6A121.1 (2)C14E—C15E—H15E119.4
C4A—C5A—H5AA119.4C15E—C16E—C11E121.0 (2)
C6A—C5A—H5AA119.4C15E—C16E—H16E119.5
C5A—C6A—C1A118.6 (2)C11E—C16E—H16E119.5
C5A—C6A—C7A118.84 (19)C14E—C17E—C18E114.69 (17)
C1A—C6A—C7A122.52 (19)C14E—C17E—H17H108.6
N4A—C7A—C6A120.83 (19)C18E—C17E—H17H108.6
N4A—C7A—H7AA119.6C14E—C17E—H17I108.6
C6A—C7A—H7AA119.6C18E—C17E—H17I108.6
N1A—C8A—N3A102.95 (17)H17H—C17E—H17I107.6
N1A—C8A—S1A127.91 (16)C20E—C18E—C19E110.29 (19)
N3A—C8A—S1A129.03 (16)C20E—C18E—C17E111.94 (19)
N2A—C9A—N3A110.79 (18)C19E—C18E—C17E109.42 (18)
N2A—C9A—C10A126.12 (19)C20E—C18E—H18E108.4
N3A—C9A—C10A123.07 (19)C19E—C18E—H18E108.4
C9A—C10A—C11A112.02 (17)C17E—C18E—H18E108.4
C9A—C10A—C21A110.50 (18)C18E—C19E—H19P109.5
C11A—C10A—C21A111.09 (16)C18E—C19E—H19Q109.5
C9A—C10A—H10A107.7H19P—C19E—H19Q109.5
C11A—C10A—H10A107.7C18E—C19E—H19R109.5
C21A—C10A—H10A107.7H19P—C19E—H19R109.5
C16A—C11A—C12A118.2 (2)H19Q—C19E—H19R109.5
C16A—C11A—C10A120.83 (19)C18E—C20E—H20P109.5
C12A—C11A—C10A120.9 (2)C18E—C20E—H20Q109.5
C13A—C12A—C11A120.2 (2)H20P—C20E—H20Q109.5
C13A—C12A—H12A119.9C18E—C20E—H20R109.5
C11A—C12A—H12A119.9H20P—C20E—H20R109.5
C12A—C13A—C14A121.7 (2)H20Q—C20E—H20R109.5
C12A—C13A—H13A119.1C10E—C21E—H21M109.5
C14A—C13A—H13A119.1C10E—C21E—H21N109.5
C13A—C14A—C15A117.6 (2)H21M—C21E—H21N109.5
C13A—C14A—C17A120.9 (2)C10E—C21E—H21O109.5
C15A—C14A—C17A121.5 (2)H21M—C21E—H21O109.5
C16A—C15A—C14A121.3 (2)H21N—C21E—H21O109.5
C16A—C15A—H15A119.4C8F—N1F—N2F114.33 (17)
C14A—C15A—H15A119.4C8F—N1F—H1FB122.8
C15A—C16A—C11A120.9 (2)N2F—N1F—H1FB122.8
C15A—C16A—H16A119.5C9F—N2F—N1F104.13 (17)
C11A—C16A—H16A119.5C8F—N3F—C9F107.97 (17)
C18A—C17A—C14A114.17 (19)C8F—N3F—N4F132.49 (16)
C18A—C17A—H17A108.7C9F—N3F—N4F119.16 (16)
C14A—C17A—H17A108.7C7F—N4F—N3F117.26 (17)
C18A—C17A—H17B108.7C2F—C1F—C6F120.9 (2)
C14A—C17A—H17B108.7C2F—C1F—H1FA119.5
H17A—C17A—H17B107.6C6F—C1F—H1FA119.5
C20A—C18A—C17A115.0 (2)C1F—C2F—C3F118.9 (2)
C20A—C18A—C19A110.7 (2)C1F—C2F—H2FA120.5
C17A—C18A—C19A110.4 (2)C3F—C2F—H2FA120.5
C20A—C18A—H18A106.7C4F—C3F—C2F121.4 (2)
C17A—C18A—H18A106.7C4F—C3F—Cl1F119.17 (18)
C19A—C18A—H18A106.7C2F—C3F—Cl1F119.44 (18)
C18A—C19A—H19A109.5C5F—C4F—C3F118.9 (2)
C18A—C19A—H19B109.5C5F—C4F—H4FA120.5
H19A—C19A—H19B109.5C3F—C4F—H4FA120.5
C18A—C19A—H19C109.5C4F—C5F—C6F121.3 (2)
H19A—C19A—H19C109.5C4F—C5F—H5FA119.4
H19B—C19A—H19C109.5C6F—C5F—H5FA119.4
C18A—C20A—H20A109.5C5F—C6F—C1F118.6 (2)
C18A—C20A—H20B109.5C5F—C6F—C7F118.79 (19)
H20A—C20A—H20B109.5C1F—C6F—C7F122.60 (19)
C18A—C20A—H20C109.5N4F—C7F—C6F119.14 (19)
H20A—C20A—H20C109.5N4F—C7F—H7FA120.4
H20B—C20A—H20C109.5C6F—C7F—H7FA120.4
C10A—C21A—H21A109.5N1F—C8F—N3F102.68 (17)
C10A—C21A—H21B109.5N1F—C8F—S1F126.67 (16)
H21A—C21A—H21B109.5N3F—C8F—S1F130.59 (16)
C10A—C21A—H21C109.5N2F—C9F—N3F110.81 (18)
H21A—C21A—H21C109.5N2F—C9F—C10F125.90 (19)
H21B—C21A—H21C109.5N3F—C9F—C10F123.29 (19)
C8B—N1B—N2B114.07 (17)C9F—C10F—C11F111.67 (16)
C8B—N1B—H1BB123.0C9F—C10F—C21F109.44 (18)
N2B—N1B—H1BB123.0C11F—C10F—C21F111.37 (16)
C9B—N2B—N1B104.32 (17)C9F—C10F—H10F108.1
C8B—N3B—C9B108.34 (17)C11F—C10F—H10F108.1
C8B—N3B—N4B132.47 (17)C21F—C10F—H10F108.1
C9B—N3B—N4B118.85 (16)C16F—C11F—C12F118.24 (19)
C7B—N4B—N3B118.20 (17)C16F—C11F—C10F121.56 (18)
C2B—C1B—C6B120.9 (2)C12F—C11F—C10F120.14 (19)
C2B—C1B—H1BA119.6C13F—C12F—C11F120.6 (2)
C6B—C1B—H1BA119.6C13F—C12F—H12F119.7
C1B—C2B—C3B119.1 (2)C11F—C12F—H12F119.7
C1B—C2B—H2BA120.4C12F—C13F—C14F121.7 (2)
C3B—C2B—H2BA120.4C12F—C13F—H13F119.2
C4B—C3B—C2B121.1 (2)C14F—C13F—H13F119.2
C4B—C3B—Cl1B119.35 (18)C13F—C14F—C15F117.27 (19)
C2B—C3B—Cl1B119.54 (18)C13F—C14F—C17F120.96 (19)
C5B—C4B—C3B119.5 (2)C15F—C14F—C17F121.8 (2)
C5B—C4B—H4BA120.3C16F—C15F—C14F121.4 (2)
C3B—C4B—H4BA120.3C16F—C15F—H15F119.3
C4B—C5B—C6B120.8 (2)C14F—C15F—H15F119.3
C4B—C5B—H5BA119.6C15F—C16F—C11F120.7 (2)
C6B—C5B—H5BA119.6C15F—C16F—H16F119.6
C1B—C6B—C5B118.6 (2)C11F—C16F—H16F119.6
C1B—C6B—C7B122.04 (19)C14F—C17F—C18F114.48 (18)
C5B—C6B—C7B119.28 (19)C14F—C17F—H17J108.6
N4B—C7B—C6B118.94 (19)C18F—C17F—H17J108.6
N4B—C7B—H7BA120.5C14F—C17F—H17K108.6
C6B—C7B—H7BA120.5C18F—C17F—H17K108.6
N1B—C8B—N3B102.51 (17)H17J—C17F—H17K107.6
N1B—C8B—S1B127.01 (16)C20F—C18F—C19F110.59 (19)
N3B—C8B—S1B130.43 (17)C20F—C18F—C17F111.55 (19)
N2B—C9B—N3B110.67 (18)C19F—C18F—C17F110.11 (19)
N2B—C9B—C10B125.86 (19)C20F—C18F—H18F108.2
N3B—C9B—C10B123.46 (19)C19F—C18F—H18F108.2
C9B—C10B—C11B110.61 (17)C17F—C18F—H18F108.2
C9B—C10B—C21B110.03 (18)C18F—C19F—H19S109.5
C11B—C10B—C21B111.56 (17)C18F—C19F—H19T109.5
C9B—C10B—H10B108.2H19S—C19F—H19T109.5
C11B—C10B—H10B108.2C18F—C19F—H19U109.5
C21B—C10B—H10B108.2H19S—C19F—H19U109.5
C16B—C11B—C12B118.2 (2)H19T—C19F—H19U109.5
C16B—C11B—C10B121.04 (19)C18F—C20F—H20S109.5
C12B—C11B—C10B120.7 (2)C18F—C20F—H20T109.5
C13B—C12B—C11B120.8 (2)H20S—C20F—H20T109.5
C13B—C12B—H12B119.6C18F—C20F—H20U109.5
C11B—C12B—H12B119.6H20S—C20F—H20U109.5
C12B—C13B—C14B121.3 (2)H20T—C20F—H20U109.5
C12B—C13B—H13B119.3C10F—C21F—H21P109.5
C14B—C13B—H13B119.3C10F—C21F—H21Q109.5
C13B—C14B—C15B118.0 (2)H21P—C21F—H21Q109.5
C13B—C14B—C17B120.5 (2)C10F—C21F—H21R109.5
C15B—C14B—C17B121.5 (2)H21P—C21F—H21R109.5
C16B—C15B—C14B120.6 (2)H21Q—C21F—H21R109.5
C16B—C15B—H15B119.7C8G—N1G—N2G114.40 (17)
C14B—C15B—H15B119.7C8G—N1G—H1GB122.8
C11B—C16B—C15B121.2 (2)N2G—N1G—H1GB122.8
C11B—C16B—H16B119.4C9G—N2G—N1G104.05 (17)
C15B—C16B—H16B119.4C8G—N3G—C9G107.77 (17)
C14B—C17B—C18B113.5 (2)C8G—N3G—N4G129.69 (16)
C14B—C17B—C18X116.7 (4)C9G—N3G—N4G121.51 (16)
C14B—C17B—H17C108.9C7G—N4G—N3G115.11 (17)
C18B—C17B—H17C108.9C2G—C1G—C6G120.5 (2)
C18X—C17B—H17C130.9C2G—C1G—H1GA119.7
C14B—C17B—H17Q108.9C6G—C1G—H1GA119.7
C18B—C17B—H17Q108.9C1G—C2G—C3G119.2 (2)
C18X—C17B—H17Q74.6C1G—C2G—H2GA120.4
H17C—C17B—H17Q107.7C3G—C2G—H2GA120.4
C14B—C17B—H17R108.2C4G—C3G—C2G121.6 (2)
C18X—C17B—H17R107.2C4G—C3G—Cl1G119.35 (17)
H17Q—C17B—H17R136.7C2G—C3G—Cl1G119.04 (18)
C14B—C17B—H17S108.0C5G—C4G—C3G118.8 (2)
C18B—C17B—H17S135.2C5G—C4G—H4GA120.6
C18X—C17B—H17S109.0C3G—C4G—H4GA120.6
H17C—C17B—H17S71.3C4G—C5G—C6G121.1 (2)
H17R—C17B—H17S107.3C4G—C5G—H5GA119.4
C19B—C18B—C17B117.3 (3)C6G—C5G—H5GA119.4
C19B—C18B—C20B111.4 (4)C5G—C6G—C1G118.7 (2)
C17B—C18B—C20B111.3 (3)C5G—C6G—C7G118.67 (19)
C19B—C18B—H17R145.3C1G—C6G—C7G122.63 (19)
C20B—C18B—H17R101.8N4G—C7G—C6G120.40 (19)
C19B—C18B—H18B105.2N4G—C7G—H7GA119.8
C17B—C18B—H18B105.2C6G—C7G—H7GA119.8
C20B—C18B—H18B105.2N1G—C8G—N3G102.59 (17)
H17R—C18B—H18B74.4N1G—C8G—S1G127.49 (16)
C19X—C18X—C17B122.8 (13)N3G—C8G—S1G129.83 (16)
C19X—C18X—C20X120.4 (14)N2G—C9G—N3G111.14 (18)
C17B—C18X—C20X109.0 (8)N2G—C9G—C10G125.57 (18)
C19X—C18X—H18J99.4N3G—C9G—C10G123.28 (19)
C17B—C18X—H18J99.4C9G—C10G—C11G111.04 (16)
C20X—C18X—H18J99.4C9G—C10G—C21G110.10 (17)
C18X—C19X—H19G109.5C11G—C10G—C21G111.67 (16)
C18X—C19X—H19H109.5C9G—C10G—H10G108.0
H19G—C19X—H19H109.5C11G—C10G—H10G108.0
C18X—C19X—H19I109.5C21G—C10G—H10G108.0
H19G—C19X—H19I109.5C16G—C11G—C12G118.2 (2)
H19H—C19X—H19I109.5C16G—C11G—C10G120.99 (19)
C18X—C20X—H20G109.5C12G—C11G—C10G120.83 (19)
C18X—C20X—H20H109.5C13G—C12G—C11G120.6 (2)
H20G—C20X—H20H109.5C13G—C12G—H12G119.7
C18X—C20X—H20I109.5C11G—C12G—H12G119.7
H20G—C20X—H20I109.5C12G—C13G—C14G121.3 (2)
H20H—C20X—H20I109.5C12G—C13G—H13G119.4
C10B—C21B—H21D109.5C14G—C13G—H13G119.4
C10B—C21B—H21E109.5C15G—C14G—C13G117.9 (2)
H21D—C21B—H21E109.5C15G—C14G—C17G121.9 (2)
C10B—C21B—H21F109.5C13G—C14G—C17G120.2 (2)
H21D—C21B—H21F109.5C14G—C15G—C16G121.1 (2)
H21E—C21B—H21F109.5C14G—C15G—H15G119.5
C8C—N1C—N2C114.32 (17)C16G—C15G—H15G119.5
C8C—N1C—H1CB122.8C15G—C16G—C11G120.9 (2)
N2C—N1C—H1CB122.8C15G—C16G—H16G119.5
C9C—N2C—N1C103.96 (17)C11G—C16G—H16G119.5
C8C—N3C—C9C108.14 (17)C18G—C17G—C14G117.2 (2)
C8C—N3C—N4C132.89 (17)C18G—C17G—H17L108.0
C9C—N3C—N4C118.64 (16)C14G—C17G—H17L108.0
C7C—N4C—N3C118.28 (17)C18G—C17G—H17M108.0
C2C—C1C—C6C120.6 (2)C14G—C17G—H17M108.0
C2C—C1C—H1CA119.7H17L—C17G—H17M107.2
C6C—C1C—H1CA119.7C20G—C18G—C17G120.7 (3)
C1C—C2C—C3C119.1 (2)C20G—C18G—C19G113.0 (2)
C1C—C2C—H2CA120.4C17G—C18G—C19G111.2 (2)
C3C—C2C—H2CA120.4C20G—C18G—H18G103.1
C4C—C3C—C2C121.3 (2)C17G—C18G—H18G103.1
C4C—C3C—Cl1C119.15 (18)C19G—C18G—H18G103.1
C2C—C3C—Cl1C119.52 (18)C18G—C19G—H19V109.5
C5C—C4C—C3C119.2 (2)C18G—C19G—H19W109.5
C5C—C4C—H4CA120.4H19V—C19G—H19W109.5
C3C—C4C—H4CA120.4C18G—C19G—H19X109.5
C4C—C5C—C6C121.0 (2)H19V—C19G—H19X109.5
C4C—C5C—H5CA119.5H19W—C19G—H19X109.5
C6C—C5C—H5CA119.5C18G—C20G—H20V109.5
C5C—C6C—C1C118.8 (2)C18G—C20G—H20W109.5
C5C—C6C—C7C119.64 (19)H20V—C20G—H20W109.5
C1C—C6C—C7C121.57 (19)C18G—C20G—H20X109.5
N4C—C7C—C6C118.86 (19)H20V—C20G—H20X109.5
N4C—C7C—H7CA120.6H20W—C20G—H20X109.5
C6C—C7C—H7CA120.6C10G—C21G—H21S109.5
N1C—C8C—N3C102.54 (17)C10G—C21G—H21T109.5
N1C—C8C—S1C126.85 (16)H21S—C21G—H21T109.5
N3C—C8C—S1C130.57 (16)C10G—C21G—H21U109.5
N2C—C9C—N3C110.95 (18)H21S—C21G—H21U109.5
N2C—C9C—C10C125.71 (19)H21T—C21G—H21U109.5
N3C—C9C—C10C123.32 (19)C8H—N1H—N2H114.15 (17)
C9C—C10C—C11C110.89 (17)C8H—N1H—H1HB122.9
C9C—C10C—C21C109.96 (18)N2H—N1H—H1HB122.9
C11C—C10C—C21C111.27 (17)C9H—N2H—N1H104.22 (16)
C9C—C10C—H10C108.2C8H—N3H—C9H108.30 (17)
C11C—C10C—H10C108.2C8H—N3H—N4H131.08 (16)
C21C—C10C—H10C108.2C9H—N3H—N4H120.06 (16)
C16C—C11C—C12C118.2 (2)C7H—N4H—N3H115.93 (17)
C16C—C11C—C10C121.25 (19)C2H—C1H—C6H120.5 (2)
C12C—C11C—C10C120.5 (2)C2H—C1H—H1HA119.7
C13C—C12C—C11C120.8 (2)C6H—C1H—H1HA119.7
C13C—C12C—H12C119.6C1H—C2H—C3H119.0 (2)
C11C—C12C—H12C119.6C1H—C2H—H2HA120.5
C12C—C13C—C14C121.5 (2)C3H—C2H—H2HA120.5
C12C—C13C—H13C119.3C4H—C3H—C2H121.9 (2)
C14C—C13C—H13C119.3C4H—C3H—Cl1H118.53 (17)
C13C—C14C—C15C117.6 (2)C2H—C3H—Cl1H119.54 (18)
C13C—C14C—C17C121.1 (2)C3H—C4H—C5H118.6 (2)
C15C—C14C—C17C121.3 (2)C3H—C4H—H4HA120.7
C16C—C15C—C14C121.1 (2)C5H—C4H—H4HA120.7
C16C—C15C—H15C119.5C4H—C5H—C6H121.0 (2)
C14C—C15C—H15C119.5C4H—C5H—H5HA119.5
C15C—C16C—C11C120.9 (2)C6H—C5H—H5HA119.5
C15C—C16C—H16C119.6C1H—C6H—C5H118.9 (2)
C11C—C16C—H16C119.6C1H—C6H—C7H123.45 (19)
C14C—C17C—C18C113.1 (2)C5H—C6H—C7H117.59 (19)
C14C—C17C—H17D109.0N4H—C7H—C6H120.79 (19)
C18C—C17C—H17D109.0N4H—C7H—H7HA119.6
C14C—C17C—H17E109.0C6H—C7H—H7HA119.6
C18C—C17C—H17E109.0N1H—C8H—N3H102.69 (17)
H17D—C17C—H17E107.8N1H—C8H—S1H127.36 (16)
C19C—C18C—C17C113.4 (2)N3H—C8H—S1H129.88 (16)
C19C—C18C—C20C111.2 (2)N2H—C9H—N3H110.54 (18)
C17C—C18C—C20C109.5 (2)N2H—C9H—C10H126.10 (18)
C19C—C18C—H18C107.5N3H—C9H—C10H123.35 (18)
C17C—C18C—H18C107.5C9H—C10H—C11H110.34 (16)
C20C—C18C—H18C107.5C9H—C10H—C21H110.16 (17)
C18C—C19C—H19J109.5C11H—C10H—C21H112.99 (17)
C18C—C19C—H19K109.5C9H—C10H—H10H107.7
H19J—C19C—H19K109.5C11H—C10H—H10H107.7
C18C—C19C—H19L109.5C21H—C10H—H10H107.7
H19J—C19C—H19L109.5C12H—C11H—C16H118.03 (19)
H19K—C19C—H19L109.5C12H—C11H—C10H120.81 (19)
C18C—C20C—H20J109.5C16H—C11H—C10H121.15 (18)
C18C—C20C—H20K109.5C13H—C12H—C11H120.7 (2)
H20J—C20C—H20K109.5C13H—C12H—H12H119.6
C18C—C20C—H20L109.5C11H—C12H—H12H119.6
H20J—C20C—H20L109.5C12H—C13H—C14H121.5 (2)
H20K—C20C—H20L109.5C12H—C13H—H13H119.3
C10C—C21C—H21G109.5C14H—C13H—H13H119.3
C10C—C21C—H21H109.5C13H—C14H—C15H117.5 (2)
H21G—C21C—H21H109.5C13H—C14H—C17H121.22 (19)
C10C—C21C—H21I109.5C15H—C14H—C17H121.3 (2)
H21G—C21C—H21I109.5C16H—C15H—C14H121.5 (2)
H21H—C21C—H21I109.5C16H—C15H—H15H119.3
C8D—N1D—N2D113.98 (17)C14H—C15H—H15H119.3
C8D—N1D—H1DB123.0C15H—C16H—C11H120.80 (19)
N2D—N1D—H1DB123.0C15H—C16H—H16H119.6
C9D—N2D—N1D104.35 (17)C11H—C16H—H16H119.6
C8D—N3D—C9D107.92 (17)C14H—C17H—C18H113.95 (17)
C8D—N3D—N4D130.32 (16)C14H—C17H—H17N108.8
C9D—N3D—N4D120.82 (16)C18H—C17H—H17N108.8
C7D—N4D—N3D115.62 (17)C14H—C17H—H17O108.8
C2D—C1D—C6D120.5 (2)C18H—C17H—H17O108.8
C2D—C1D—H1DA119.7H17N—C17H—H17O107.7
C6D—C1D—H1DA119.7C20H—C18H—C19H110.51 (19)
C1D—C2D—C3D119.2 (2)C20H—C18H—C17H111.16 (19)
C1D—C2D—H2DA120.4C19H—C18H—C17H110.33 (18)
C3D—C2D—H2DA120.4C20H—C18H—H18H108.2
C4D—C3D—C2D121.7 (2)C19H—C18H—H18H108.2
C4D—C3D—Cl1D119.10 (17)C17H—C18H—H18H108.2
C2D—C3D—Cl1D119.18 (18)C18H—C19H—H19Y109.5
C5D—C4D—C3D118.8 (2)C18H—C19H—H19Z109.5
C5D—C4D—H4DA120.6H19Y—C19H—H19Z109.5
C3D—C4D—H4DA120.6C18H—C19H—H191109.5
C4D—C5D—C6D121.0 (2)H19Y—C19H—H191109.5
C4D—C5D—H5DA119.5H19Z—C19H—H191109.5
C6D—C5D—H5DA119.5C18H—C20H—H20Y109.5
C1D—C6D—C5D118.8 (2)C18H—C20H—H20Z109.5
C1D—C6D—C7D122.42 (19)H20Y—C20H—H20Z109.5
C5D—C6D—C7D118.81 (19)C18H—C20H—H21V109.5
N4D—C7D—C6D120.3 (2)H20Y—C20H—H21V109.5
N4D—C7D—H7DA119.9H20Z—C20H—H21V109.5
C6D—C7D—H7DA119.9C10H—C21H—H21W109.5
N1D—C8D—N3D103.06 (17)C10H—C21H—H21X109.5
N1D—C8D—S1D127.89 (17)H21W—C21H—H21X109.5
N3D—C8D—S1D128.94 (16)C10H—C21H—H21Y109.5
N2D—C9D—N3D110.60 (18)H21W—C21H—H21Y109.5
N2D—C9D—C10D126.23 (19)H21X—C21H—H21Y109.5
N3D—C9D—C10D123.16 (19)C8I—N1I—N2I114.45 (18)
C9D—C10D—C11D111.68 (17)C8I—N1I—H1IB122.8
C9D—C10D—C21D110.64 (18)N2I—N1I—H1IB122.8
C11D—C10D—C21D111.45 (16)C9I—N2I—N1I104.16 (17)
C9D—C10D—H10D107.6C8I—N3I—C9I108.13 (17)
C11D—C10D—H10D107.6C8I—N3I—N4I130.08 (16)
C21D—C10D—H10D107.6C9I—N3I—N4I121.03 (16)
C16D—C11D—C12D118.1 (2)C7I—N4I—N3I115.07 (17)
C16D—C11D—C10D120.92 (18)C2I—C1I—C6I120.9 (2)
C12D—C11D—C10D120.90 (19)C2I—C1I—H1IA119.5
C13D—C12D—C11D120.6 (2)C6I—C1I—H1IA119.5
C13D—C12D—H12D119.7C1I—C2I—C3I118.8 (2)
C11D—C12D—H12D119.7C1I—C2I—H2IA120.6
C12D—C13D—C14D121.4 (2)C3I—C2I—H2IA120.6
C12D—C13D—H13D119.3C4I—C3I—C2I121.7 (2)
C14D—C13D—H13D119.3C4I—C3I—Cl1I119.16 (17)
C15D—C14D—C13D117.7 (2)C2I—C3I—Cl1I119.10 (18)
C15D—C14D—C17D121.1 (2)C5I—C4I—C3I118.9 (2)
C13D—C14D—C17D121.2 (2)C5I—C4I—H4IA120.5
C14D—C15D—C16D121.2 (2)C3I—C4I—H4IA120.5
C14D—C15D—H15D119.4C4I—C5I—C6I121.0 (2)
C16D—C15D—H15D119.4C4I—C5I—H5IA119.5
C11D—C16D—C15D120.9 (2)C6I—C5I—H5IA119.5
C11D—C16D—H16D119.5C1I—C6I—C5I118.6 (2)
C15D—C16D—H16D119.5C1I—C6I—C7I122.74 (19)
C14D—C17D—C18D115.32 (19)C5I—C6I—C7I118.63 (19)
C14D—C17D—H17F108.4N4I—C7I—C6I120.53 (19)
C18D—C17D—H17F108.4N4I—C7I—H7IA119.7
C14D—C17D—H17G108.4C6I—C7I—H7IA119.7
C18D—C17D—H17G108.4N1I—C8I—N3I102.65 (17)
H17F—C17D—H17G107.5N1I—C8I—S1I127.94 (17)
C20D—C18D—C17D114.2 (2)N3I—C8I—S1I129.32 (16)
C20D—C18D—C19D111.0 (2)N2I—C9I—N3I110.48 (18)
C17D—C18D—C19D110.7 (2)N2I—C9I—C10I125.84 (19)
C20D—C18D—H18D106.8N3I—C9I—C10I123.68 (19)
C17D—C18D—H18D106.8C9I—C10I—C11I112.16 (16)
C19D—C18D—H18D106.8C9I—C10I—C21I109.69 (18)
C18D—C19D—H19M109.5C11I—C10I—C21I111.88 (17)
C18D—C19D—H19N109.5C9I—C10I—H10I107.6
H19M—C19D—H19N109.5C11I—C10I—H10I107.6
C18D—C19D—H19O109.5C21I—C10I—H10I107.6
H19M—C19D—H19O109.5C16I—C11I—C12I117.9 (2)
H19N—C19D—H19O109.5C16I—C11I—C10I121.08 (18)
C18D—C20D—H20M109.5C12I—C11I—C10I121.01 (19)
C18D—C20D—H20N109.5C13I—C12I—C11I120.8 (2)
H20M—C20D—H20N109.5C13I—C12I—H12I119.6
C18D—C20D—H20O109.5C11I—C12I—H12I119.6
H20M—C20D—H20O109.5C12I—C13I—C14I121.5 (2)
H20N—C20D—H20O109.5C12I—C13I—H13I119.2
C10D—C21D—H21J109.5C14I—C13I—H13I119.2
C10D—C21D—H21K109.5C13I—C14I—C15I117.5 (2)
H21J—C21D—H21K109.5C13I—C14I—C17I121.4 (2)
C10D—C21D—H21L109.5C15I—C14I—C17I121.1 (2)
H21J—C21D—H21L109.5C16I—C15I—C14I121.4 (2)
H21K—C21D—H21L109.5C16I—C15I—H15I119.3
C8E—N1E—N2E114.19 (17)C14I—C15I—H15I119.3
C8E—N1E—H1EB122.9C15I—C16I—C11I120.9 (2)
N2E—N1E—H1EB122.9C15I—C16I—H16I119.6
C9E—N2E—N1E104.14 (17)C11I—C16I—H16I119.6
C8E—N3E—C9E108.02 (17)C14I—C17I—C18I113.82 (18)
C8E—N3E—N4E132.23 (16)C14I—C17I—H17T108.8
C9E—N3E—N4E119.29 (16)C18I—C17I—H17T108.8
C7E—N4E—N3E117.06 (17)C14I—C17I—H17U108.8
C2E—C1E—C6E120.8 (2)C18I—C17I—H17U108.8
C2E—C1E—H1EA119.6H17T—C17I—H17U107.7
C6E—C1E—H1EA119.6C20I—C18I—C19I110.63 (19)
C1E—C2E—C3E118.6 (2)C20I—C18I—C17I111.09 (19)
C1E—C2E—H2EA120.7C19I—C18I—C17I110.35 (18)
C3E—C2E—H2EA120.7C20I—C18I—H18I108.2
C4E—C3E—C2E121.8 (2)C19I—C18I—H18I108.2
C4E—C3E—Cl1E118.83 (19)C17I—C18I—H18I108.2
C2E—C3E—Cl1E119.4 (2)C18I—C19I—H192109.5
C3E—C4E—C5E119.2 (2)C18I—C19I—H193109.5
C3E—C4E—H4EA120.4H192—C19I—H193109.5
C5E—C4E—H4EA120.4C18I—C19I—H194109.5
C4E—C5E—C6E120.6 (2)H192—C19I—H194109.5
C4E—C5E—H5EA119.7H193—C19I—H194109.5
C6E—C5E—H5EA119.7C18I—C20I—H21Z109.5
C1E—C6E—C5E119.1 (2)C18I—C20I—H22A109.5
C1E—C6E—C7E122.86 (19)H21Z—C20I—H22A109.5
C5E—C6E—C7E118.05 (19)C18I—C20I—H22B109.5
N4E—C7E—C6E119.29 (19)H21Z—C20I—H22B109.5
N4E—C7E—H7EA120.4H22A—C20I—H22B109.5
C6E—C7E—H7EA120.4C10I—C21I—H22C109.5
N1E—C8E—N3E102.67 (17)C10I—C21I—H22D109.5
N1E—C8E—S1E126.68 (16)H22C—C21I—H22D109.5
N3E—C8E—S1E130.60 (16)C10I—C21I—H22E109.5
N2E—C9E—N3E110.93 (18)H22C—C21I—H22E109.5
N2E—C9E—C10E125.83 (19)H22D—C21I—H22E109.5
N3E—C9E—C10E123.17 (19)
C8A—N1A—N2A—C9A−1.0 (2)N4E—N3E—C8E—S1E3.5 (3)
C8A—N3A—N4A—C7A−38.0 (3)N1E—N2E—C9E—N3E−0.8 (2)
C9A—N3A—N4A—C7A153.48 (18)N1E—N2E—C9E—C10E−177.80 (19)
C6A—C1A—C2A—C3A0.0 (3)C8E—N3E—C9E—N2E1.9 (2)
C1A—C2A—C3A—C4A0.6 (3)N4E—N3E—C9E—N2E175.02 (16)
C1A—C2A—C3A—Cl1A−178.34 (16)C8E—N3E—C9E—C10E179.00 (18)
C2A—C3A—C4A—C5A−0.8 (3)N4E—N3E—C9E—C10E−7.9 (3)
Cl1A—C3A—C4A—C5A178.16 (15)N2E—C9E—C10E—C11E98.4 (2)
C3A—C4A—C5A—C6A0.3 (3)N3E—C9E—C10E—C11E−78.3 (2)
C4A—C5A—C6A—C1A0.2 (3)N2E—C9E—C10E—C21E−25.5 (3)
C4A—C5A—C6A—C7A−178.57 (18)N3E—C9E—C10E—C21E157.83 (18)
C2A—C1A—C6A—C5A−0.4 (3)C9E—C10E—C11E—C16E114.4 (2)
C2A—C1A—C6A—C7A178.34 (19)C21E—C10E—C11E—C16E−123.0 (2)
N3A—N4A—C7A—C6A179.79 (16)C9E—C10E—C11E—C12E−66.1 (2)
C5A—C6A—C7A—N4A−170.67 (19)C21E—C10E—C11E—C12E56.5 (2)
C1A—C6A—C7A—N4A10.6 (3)C16E—C11E—C12E—C13E0.9 (3)
N2A—N1A—C8A—N3A2.5 (2)C10E—C11E—C12E—C13E−178.59 (18)
N2A—N1A—C8A—S1A−173.89 (15)C11E—C12E—C13E—C14E−1.0 (3)
C9A—N3A—C8A—N1A−2.9 (2)C12E—C13E—C14E—C15E0.6 (3)
N4A—N3A—C8A—N1A−172.66 (18)C12E—C13E—C14E—C17E−179.68 (19)
C9A—N3A—C8A—S1A173.38 (16)C13E—C14E—C15E—C16E−0.1 (3)
N4A—N3A—C8A—S1A3.7 (3)C17E—C14E—C15E—C16E−179.88 (19)
N1A—N2A—C9A—N3A−1.0 (2)C14E—C15E—C16E—C11E0.1 (3)
N1A—N2A—C9A—C10A177.51 (19)C12E—C11E—C16E—C15E−0.5 (3)
C8A—N3A—C9A—N2A2.6 (2)C10E—C11E—C16E—C15E179.01 (18)
N4A—N3A—C9A—N2A173.44 (17)C13E—C14E—C17E—C18E95.5 (2)
C8A—N3A—C9A—C10A−175.99 (18)C15E—C14E—C17E—C18E−84.7 (3)
N4A—N3A—C9A—C10A−5.2 (3)C14E—C17E—C18E—C20E−63.8 (2)
N2A—C9A—C10A—C11A102.4 (2)C14E—C17E—C18E—C19E173.6 (2)
N3A—C9A—C10A—C11A−79.2 (2)C8F—N1F—N2F—C9F−1.1 (2)
N2A—C9A—C10A—C21A−22.0 (3)C8F—N3F—N4F—C7F−27.3 (3)
N3A—C9A—C10A—C21A156.34 (19)C9F—N3F—N4F—C7F160.66 (18)
C9A—C10A—C11A—C16A119.5 (2)C6F—C1F—C2F—C3F0.4 (3)
C21A—C10A—C11A—C16A−116.4 (2)C1F—C2F—C3F—C4F0.1 (3)
C9A—C10A—C11A—C12A−63.0 (2)C1F—C2F—C3F—Cl1F179.98 (16)
C21A—C10A—C11A—C12A61.2 (2)C2F—C3F—C4F—C5F−0.8 (3)
C16A—C11A—C12A—C13A1.4 (3)Cl1F—C3F—C4F—C5F179.36 (16)
C10A—C11A—C12A—C13A−176.23 (18)C3F—C4F—C5F—C6F0.9 (3)
C11A—C12A—C13A—C14A−0.2 (3)C4F—C5F—C6F—C1F−0.4 (3)
C12A—C13A—C14A—C15A−0.7 (3)C4F—C5F—C6F—C7F−178.90 (19)
C12A—C13A—C14A—C17A177.0 (2)C2F—C1F—C6F—C5F−0.3 (3)
C13A—C14A—C15A—C16A0.2 (3)C2F—C1F—C6F—C7F178.16 (19)
C17A—C14A—C15A—C16A−177.4 (2)N3F—N4F—C7F—C6F−178.16 (16)
C14A—C15A—C16A—C11A1.1 (3)C5F—C6F—C7F—N4F−167.62 (19)
C12A—C11A—C16A—C15A−1.9 (3)C1F—C6F—C7F—N4F13.9 (3)
C10A—C11A—C16A—C15A175.78 (18)N2F—N1F—C8F—N3F2.5 (2)
C13A—C14A—C17A—C18A−72.5 (3)N2F—N1F—C8F—S1F−175.03 (15)
C15A—C14A—C17A—C18A105.1 (3)C9F—N3F—C8F—N1F−2.8 (2)
C14A—C17A—C18A—C20A−55.5 (3)N4F—N3F—C8F—N1F−175.50 (18)
C14A—C17A—C18A—C19A178.3 (3)C9F—N3F—C8F—S1F174.51 (16)
C8B—N1B—N2B—C9B1.1 (2)N4F—N3F—C8F—S1F1.9 (3)
C8B—N3B—N4B—C7B26.7 (3)N1F—N2F—C9F—N3F−0.9 (2)
C9B—N3B—N4B—C7B−160.85 (18)N1F—N2F—C9F—C10F178.77 (19)
C6B—C1B—C2B—C3B−1.1 (3)C8F—N3F—C9F—N2F2.4 (2)
C1B—C2B—C3B—C4B1.4 (3)N4F—N3F—C9F—N2F176.25 (16)
C1B—C2B—C3B—Cl1B−178.41 (16)C8F—N3F—C9F—C10F−177.23 (18)
C2B—C3B—C4B—C5B−0.1 (3)N4F—N3F—C9F—C10F−3.4 (3)
Cl1B—C3B—C4B—C5B179.68 (16)N2F—C9F—C10F—C11F97.1 (2)
C3B—C4B—C5B—C6B−1.5 (3)N3F—C9F—C10F—C11F−83.3 (2)
C2B—C1B—C6B—C5B−0.5 (3)N2F—C9F—C10F—C21F−26.7 (3)
C2B—C1B—C6B—C7B−178.14 (19)N3F—C9F—C10F—C21F152.90 (19)
C4B—C5B—C6B—C1B1.8 (3)C9F—C10F—C11F—C16F118.0 (2)
C4B—C5B—C6B—C7B179.50 (19)C21F—C10F—C11F—C16F−119.3 (2)
N3B—N4B—C7B—C6B177.14 (16)C9F—C10F—C11F—C12F−64.9 (2)
C1B—C6B—C7B—N4B−12.5 (3)C21F—C10F—C11F—C12F57.8 (2)
C5B—C6B—C7B—N4B169.91 (18)C16F—C11F—C12F—C13F0.8 (3)
N2B—N1B—C8B—N3B−2.4 (2)C10F—C11F—C12F—C13F−176.46 (18)
N2B—N1B—C8B—S1B175.16 (15)C11F—C12F—C13F—C14F−0.5 (3)
C9B—N3B—C8B—N1B2.8 (2)C12F—C13F—C14F—C15F−0.1 (3)
N4B—N3B—C8B—N1B175.81 (18)C12F—C13F—C14F—C17F179.92 (19)
C9B—N3B—C8B—S1B−174.68 (16)C13F—C14F—C15F—C16F0.3 (3)
N4B—N3B—C8B—S1B−1.6 (3)C17F—C14F—C15F—C16F−179.69 (19)
N1B—N2B—C9B—N3B0.8 (2)C14F—C15F—C16F—C11F0.0 (3)
N1B—N2B—C9B—C10B−179.74 (19)C12F—C11F—C16F—C15F−0.6 (3)
C8B—N3B—C9B—N2B−2.4 (2)C10F—C11F—C16F—C15F176.64 (18)
N4B—N3B—C9B—N2B−176.51 (16)C13F—C14F—C17F—C18F97.2 (2)
C8B—N3B—C9B—C10B178.19 (18)C15F—C14F—C17F—C18F−82.8 (3)
N4B—N3B—C9B—C10B4.0 (3)C14F—C17F—C18F—C20F−63.3 (3)
N2B—C9B—C10B—C11B−105.3 (2)C14F—C17F—C18F—C19F173.6 (2)
N3B—C9B—C10B—C11B74.0 (2)C8G—N1G—N2G—C9G0.4 (2)
N2B—C9B—C10B—C21B18.4 (3)C8G—N3G—N4G—C7G40.0 (3)
N3B—C9B—C10B—C21B−162.29 (18)C9G—N3G—N4G—C7G−153.14 (18)
C9B—C10B—C11B—C16B−125.0 (2)C6G—C1G—C2G—C3G1.2 (3)
C21B—C10B—C11B—C16B112.1 (2)C1G—C2G—C3G—C4G−1.5 (3)
C9B—C10B—C11B—C12B57.0 (3)C1G—C2G—C3G—Cl1G178.69 (16)
C21B—C10B—C11B—C12B−65.9 (2)C2G—C3G—C4G—C5G0.9 (3)
C16B—C11B—C12B—C13B0.2 (3)Cl1G—C3G—C4G—C5G−179.34 (16)
C10B—C11B—C12B—C13B178.24 (18)C3G—C4G—C5G—C6G0.1 (3)
C11B—C12B—C13B—C14B−0.1 (3)C4G—C5G—C6G—C1G−0.4 (3)
C12B—C13B—C14B—C15B−0.1 (3)C4G—C5G—C6G—C7G179.42 (19)
C12B—C13B—C14B—C17B−177.75 (19)C2G—C1G—C6G—C5G−0.2 (3)
C13B—C14B—C15B—C16B0.1 (3)C2G—C1G—C6G—C7G179.93 (19)
C17B—C14B—C15B—C16B177.7 (2)N3G—N4G—C7G—C6G−177.98 (16)
C12B—C11B—C16B—C15B−0.2 (3)C5G—C6G—C7G—N4G175.69 (18)
C10B—C11B—C16B—C15B−178.22 (18)C1G—C6G—C7G—N4G−4.5 (3)
C14B—C15B—C16B—C11B0.0 (3)N2G—N1G—C8G—N3G−1.7 (2)
C13B—C14B—C17B—C18B68.9 (3)N2G—N1G—C8G—S1G175.02 (15)
C15B—C14B—C17B—C18B−108.6 (3)C9G—N3G—C8G—N1G2.2 (2)
C13B—C14B—C17B—C18X108.6 (5)N4G—N3G—C8G—N1G170.47 (17)
C15B—C14B—C17B—C18X−69.0 (6)C9G—N3G—C8G—S1G−174.39 (16)
C14B—C17B—C18B—C19B45.6 (4)N4G—N3G—C8G—S1G−6.1 (3)
C18X—C17B—C18B—C19B−58.0 (6)N1G—N2G—C9G—N3G1.1 (2)
C14B—C17B—C18B—C20B175.5 (3)N1G—N2G—C9G—C10G179.70 (18)
C18X—C17B—C18B—C20B72.0 (6)C8G—N3G—C9G—N2G−2.1 (2)
C14B—C17B—C18X—C19X−23.2 (16)N4G—N3G—C9G—N2G−171.58 (16)
C18B—C17B—C18X—C19X70.6 (14)C8G—N3G—C9G—C10G179.18 (18)
C14B—C17B—C18X—C20X−172.3 (6)N4G—N3G—C9G—C10G9.7 (3)
C18B—C17B—C18X—C20X−78.4 (8)N2G—C9G—C10G—C11G−102.0 (2)
C8C—N1C—N2C—C9C−0.9 (2)N3G—C9G—C10G—C11G76.5 (2)
C8C—N3C—N4C—C7C−26.4 (3)N2G—C9G—C10G—C21G22.2 (3)
C9C—N3C—N4C—C7C161.12 (18)N3G—C9G—C10G—C21G−159.32 (18)
C6C—C1C—C2C—C3C0.0 (3)C9G—C10G—C11G—C16G−119.3 (2)
C1C—C2C—C3C—C4C0.1 (3)C21G—C10G—C11G—C16G117.4 (2)
C1C—C2C—C3C—Cl1C179.25 (16)C9G—C10G—C11G—C12G61.4 (2)
C2C—C3C—C4C—C5C−0.7 (3)C21G—C10G—C11G—C12G−61.9 (2)
Cl1C—C3C—C4C—C5C−179.90 (16)C16G—C11G—C12G—C13G0.5 (3)
C3C—C4C—C5C—C6C1.3 (3)C10G—C11G—C12G—C13G179.80 (18)
C4C—C5C—C6C—C1C−1.1 (3)C11G—C12G—C13G—C14G0.0 (3)
C4C—C5C—C6C—C7C−179.52 (18)C12G—C13G—C14G—C15G−0.6 (3)
C2C—C1C—C6C—C5C0.4 (3)C12G—C13G—C14G—C17G178.9 (2)
C2C—C1C—C6C—C7C178.83 (19)C13G—C14G—C15G—C16G0.8 (3)
N3C—N4C—C7C—C6C−177.29 (16)C17G—C14G—C15G—C16G−178.7 (2)
C5C—C6C—C7C—N4C−167.63 (18)C14G—C15G—C16G—C11G−0.4 (3)
C1C—C6C—C7C—N4C14.0 (3)C12G—C11G—C16G—C15G−0.2 (3)
N2C—N1C—C8C—N3C2.4 (2)C10G—C11G—C16G—C15G−179.59 (18)
N2C—N1C—C8C—S1C−175.25 (15)C15G—C14G—C17G—C18G−75.6 (3)
C9C—N3C—C8C—N1C−2.9 (2)C13G—C14G—C17G—C18G104.9 (3)
N4C—N3C—C8C—N1C−175.97 (19)C14G—C17G—C18G—C20G−41.9 (5)
C9C—N3C—C8C—S1C174.67 (16)C14G—C17G—C18G—C19G−177.7 (3)
N4C—N3C—C8C—S1C1.6 (3)C8H—N1H—N2H—C9H−1.1 (2)
N1C—N2C—C9C—N3C−1.0 (2)C8H—N3H—N4H—C7H−33.6 (3)
N1C—N2C—C9C—C10C−179.25 (19)C9H—N3H—N4H—C7H156.05 (18)
C8C—N3C—C9C—N2C2.6 (2)C6H—C1H—C2H—C3H0.0 (3)
N4C—N3C—C9C—N2C176.81 (16)C1H—C2H—C3H—C4H1.4 (3)
C8C—N3C—C9C—C10C−179.15 (18)C1H—C2H—C3H—Cl1H−177.98 (16)
N4C—N3C—C9C—C10C−4.9 (3)C2H—C3H—C4H—C5H−1.5 (3)
N2C—C9C—C10C—C11C106.1 (2)Cl1H—C3H—C4H—C5H177.87 (16)
N3C—C9C—C10C—C11C−71.9 (2)C3H—C4H—C5H—C6H0.2 (3)
N2C—C9C—C10C—C21C−17.3 (3)C2H—C1H—C6H—C5H−1.2 (3)
N3C—C9C—C10C—C21C164.63 (18)C2H—C1H—C6H—C7H177.29 (19)
C9C—C10C—C11C—C16C130.7 (2)C4H—C5H—C6H—C1H1.0 (3)
C21C—C10C—C11C—C16C−106.5 (2)C4H—C5H—C6H—C7H−177.50 (18)
C9C—C10C—C11C—C12C−51.4 (3)N3H—N4H—C7H—C6H−179.00 (16)
C21C—C10C—C11C—C12C71.4 (2)C1H—C6H—C7H—N4H7.3 (3)
C16C—C11C—C12C—C13C−0.1 (3)C5H—C6H—C7H—N4H−174.28 (19)
C10C—C11C—C12C—C13C−178.07 (18)N2H—N1H—C8H—N3H2.6 (2)
C11C—C12C—C13C—C14C0.1 (3)N2H—N1H—C8H—S1H−174.78 (15)
C12C—C13C—C14C—C15C−0.1 (3)C9H—N3H—C8H—N1H−2.9 (2)
C12C—C13C—C14C—C17C177.3 (2)N4H—N3H—C8H—N1H−174.13 (18)
C13C—C14C—C15C—C16C0.0 (3)C9H—N3H—C8H—S1H174.33 (16)
C17C—C14C—C15C—C16C−177.4 (2)N4H—N3H—C8H—S1H3.1 (3)
C14C—C15C—C16C—C11C0.0 (3)N1H—N2H—C9H—N3H−0.9 (2)
C12C—C11C—C16C—C15C0.1 (3)N1H—N2H—C9H—C10H179.89 (19)
C10C—C11C—C16C—C15C177.99 (19)C8H—N3H—C9H—N2H2.5 (2)
C13C—C14C—C17C—C18C−63.8 (3)N4H—N3H—C9H—N2H174.82 (16)
C15C—C14C—C17C—C18C113.5 (3)C8H—N3H—C9H—C10H−178.25 (18)
C14C—C17C—C18C—C19C−50.4 (3)N4H—N3H—C9H—C10H−5.9 (3)
C14C—C17C—C18C—C20C−175.1 (2)N2H—C9H—C10H—C11H98.5 (2)
C8D—N1D—N2D—C9D0.6 (2)N3H—C9H—C10H—C11H−80.7 (2)
C8D—N3D—N4D—C7D38.7 (3)N2H—C9H—C10H—C21H−26.9 (3)
C9D—N3D—N4D—C7D−153.84 (18)N3H—C9H—C10H—C21H153.90 (19)
C6D—C1D—C2D—C3D1.1 (3)C9H—C10H—C11H—C12H−72.8 (2)
C1D—C2D—C3D—C4D−1.1 (3)C21H—C10H—C11H—C12H51.1 (3)
C1D—C2D—C3D—Cl1D179.03 (16)C9H—C10H—C11H—C16H108.7 (2)
C2D—C3D—C4D—C5D0.7 (3)C21H—C10H—C11H—C16H−127.5 (2)
Cl1D—C3D—C4D—C5D−179.51 (16)C16H—C11H—C12H—C13H0.3 (3)
C3D—C4D—C5D—C6D−0.1 (3)C10H—C11H—C12H—C13H−178.33 (18)
C2D—C1D—C6D—C5D−0.6 (3)C11H—C12H—C13H—C14H0.3 (3)
C2D—C1D—C6D—C7D179.71 (19)C12H—C13H—C14H—C15H−0.5 (3)
C4D—C5D—C6D—C1D0.1 (3)C12H—C13H—C14H—C17H−179.49 (19)
C4D—C5D—C6D—C7D179.81 (19)C13H—C14H—C15H—C16H0.1 (3)
N3D—N4D—C7D—C6D−179.68 (16)C17H—C14H—C15H—C16H179.10 (19)
C1D—C6D—C7D—N4D−6.8 (3)C14H—C15H—C16H—C11H0.5 (3)
C5D—C6D—C7D—N4D173.47 (19)C12H—C11H—C16H—C15H−0.7 (3)
N2D—N1D—C8D—N3D−2.2 (2)C10H—C11H—C16H—C15H177.94 (18)
N2D—N1D—C8D—S1D174.31 (15)C13H—C14H—C17H—C18H101.3 (2)
C9D—N3D—C8D—N1D2.9 (2)C15H—C14H—C17H—C18H−77.6 (3)
N4D—N3D—C8D—N1D171.54 (18)C14H—C17H—C18H—C20H−60.8 (2)
C9D—N3D—C8D—S1D−173.61 (16)C14H—C17H—C18H—C19H176.25 (19)
N4D—N3D—C8D—S1D−4.9 (3)C8I—N1I—N2I—C9I−1.0 (2)
N1D—N2D—C9D—N3D1.3 (2)C8I—N3I—N4I—C7I−39.2 (3)
N1D—N2D—C9D—C10D−178.53 (19)C9I—N3I—N4I—C7I151.99 (18)
C8D—N3D—C9D—N2D−2.7 (2)C6I—C1I—C2I—C3I−0.5 (3)
N4D—N3D—C9D—N2D−172.69 (16)C1I—C2I—C3I—C4I1.4 (3)
C8D—N3D—C9D—C10D177.12 (18)C1I—C2I—C3I—Cl1I−178.51 (16)
N4D—N3D—C9D—C10D7.2 (3)C2I—C3I—C4I—C5I−1.3 (3)
N2D—C9D—C10D—C11D−107.3 (2)Cl1I—C3I—C4I—C5I178.67 (16)
N3D—C9D—C10D—C11D72.9 (2)C3I—C4I—C5I—C6I0.2 (3)
N2D—C9D—C10D—C21D17.5 (3)C2I—C1I—C6I—C5I−0.5 (3)
N3D—C9D—C10D—C21D−162.32 (18)C2I—C1I—C6I—C7I178.65 (19)
C9D—C10D—C11D—C16D−120.5 (2)C4I—C5I—C6I—C1I0.7 (3)
C21D—C10D—C11D—C16D115.2 (2)C4I—C5I—C6I—C7I−178.52 (19)
C9D—C10D—C11D—C12D62.1 (2)N3I—N4I—C7I—C6I179.33 (16)
C21D—C10D—C11D—C12D−62.3 (2)C1I—C6I—C7I—N4I6.3 (3)
C16D—C11D—C12D—C13D−0.4 (3)C5I—C6I—C7I—N4I−174.55 (19)
C10D—C11D—C12D—C13D177.09 (18)N2I—N1I—C8I—N3I3.0 (2)
C11D—C12D—C13D—C14D−0.8 (3)N2I—N1I—C8I—S1I−173.70 (16)
C12D—C13D—C14D—C15D1.0 (3)C9I—N3I—C8I—N1I−3.7 (2)
C12D—C13D—C14D—C17D−178.55 (19)N4I—N3I—C8I—N1I−173.59 (18)
C13D—C14D—C15D—C16D−0.1 (3)C9I—N3I—C8I—S1I172.94 (16)
C17D—C14D—C15D—C16D179.48 (19)N4I—N3I—C8I—S1I3.0 (3)
C12D—C11D—C16D—C15D1.3 (3)N1I—N2I—C9I—N3I−1.5 (2)
C10D—C11D—C16D—C15D−176.17 (18)N1I—N2I—C9I—C10I177.74 (19)
C14D—C15D—C16D—C11D−1.1 (3)C8I—N3I—C9I—N2I3.4 (2)
C15D—C14D—C17D—C18D−117.8 (2)N4I—N3I—C9I—N2I174.36 (17)
C13D—C14D—C17D—C18D61.7 (3)C8I—N3I—C9I—C10I−175.84 (18)
C14D—C17D—C18D—C20D54.2 (3)N4I—N3I—C9I—C10I−4.9 (3)
C14D—C17D—C18D—C19D−179.6 (2)N2I—C9I—C10I—C11I97.1 (2)
C8E—N1E—N2E—C9E−0.6 (2)N3I—C9I—C10I—C11I−83.8 (2)
C8E—N3E—N4E—C7E−29.4 (3)N2I—C9I—C10I—C21I−27.9 (3)
C9E—N3E—N4E—C7E159.46 (18)N3I—C9I—C10I—C21I151.21 (19)
C6E—C1E—C2E—C3E0.4 (3)C9I—C10I—C11I—C16I107.3 (2)
C1E—C2E—C3E—C4E0.3 (3)C21I—C10I—C11I—C16I−129.0 (2)
C1E—C2E—C3E—Cl1E−178.77 (16)C9I—C10I—C11I—C12I−75.5 (2)
C2E—C3E—C4E—C5E−0.7 (3)C21I—C10I—C11I—C12I48.3 (3)
Cl1E—C3E—C4E—C5E178.35 (17)C16I—C11I—C12I—C13I1.0 (3)
C3E—C4E—C5E—C6E0.4 (3)C10I—C11I—C12I—C13I−176.34 (19)
C2E—C1E—C6E—C5E−0.7 (3)C11I—C12I—C13I—C14I0.1 (3)
C2E—C1E—C6E—C7E177.17 (19)C12I—C13I—C14I—C15I−0.9 (3)
C4E—C5E—C6E—C1E0.3 (3)C12I—C13I—C14I—C17I−179.87 (19)
C4E—C5E—C6E—C7E−177.70 (19)C13I—C14I—C15I—C16I0.5 (3)
N3E—N4E—C7E—C6E−178.41 (16)C17I—C14I—C15I—C16I179.47 (19)
C1E—C6E—C7E—N4E10.7 (3)C14I—C15I—C16I—C11I0.7 (3)
C5E—C6E—C7E—N4E−171.40 (19)C12I—C11I—C16I—C15I−1.4 (3)
N2E—N1E—C8E—N3E1.7 (2)C10I—C11I—C16I—C15I175.94 (18)
N2E—N1E—C8E—S1E−175.93 (15)C13I—C14I—C17I—C18I105.0 (2)
C9E—N3E—C8E—N1E−2.1 (2)C15I—C14I—C17I—C18I−73.9 (3)
N4E—N3E—C8E—N1E−173.99 (18)C14I—C17I—C18I—C20I−59.6 (3)
C9E—N3E—C8E—S1E175.43 (17)C14I—C17I—C18I—C19I177.32 (19)

Hydrogen-bond geometry (Å, °)

D—H···AD—HH···AD···AD—H···A
N1A—H1AB···S1Fi0.862.523.373 (2)170
N1B—H1BB···S1Cii0.862.473.3072 (19)163
N1C—H1CB···S1Biii0.862.453.285 (2)165
N1D—H1DB···S1Eiv0.862.483.3289 (19)171
N1E—H1EB···S1Dv0.862.413.253 (2)168
N1F—H1FB···S1Ai0.862.413.256 (2)167
N1G—H1GB···S1Hiv0.862.433.287 (2)174
N1H—H1HB···S1Gv0.862.453.3047 (19)170
N1I—H1IB···S1Ivi0.862.453.301 (2)172
C10D—H10D···S1Civ0.982.873.769 (2)152
C10G—H10G···S1Fiv0.982.823.662 (2)144
C7A—H7AA···S1A0.932.583.174 (2)122
C7B—H7BA···S1B0.932.573.240 (2)130
C7C—H7CA···S1C0.932.583.254 (2)130
C7D—H7DA···S1D0.932.593.174 (2)121
C7E—H7EA···S1E0.932.563.223 (2)129
C7F—H7FA···S1F0.932.563.229 (2)130
C7G—H7GA···S1G0.932.613.178 (2)120
C7H—H7HA···S1H0.932.553.187 (2)126
C7I—H7IA···S1I0.932.613.179 (2)120
C4D—H4DA···Cg10.932.723.588 (2)156
C4E—H4EA···Cg20.932.843.566 (3)136
C4G—H4GA···Cg30.932.863.701 (2)152
C4H—H4HA···Cg40.932.513.338 (2)148
C4A—H4AA···Cg5vi0.932.723.606 (2)159
C4C—H4CA···Cg6vii0.932.963.670 (2)134
C4F—H4FA···Cg7vi0.932.783.524 (3)137
C4I—H4IA···Cg8viii0.932.883.719 (2)151

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

Footnotes

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: CI2794).

References

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