The crystal structure of the Dess-Martin periodinane

Article abstract of DOI:10.3762/bjoc.8.172

We report the elusive X-ray structure of the Dess-Martin periodinane (DMP), a hypervalent iodine reagent popular amongst synthetic chemists. In the solid state, the highly crystalline compound forms an intricate coordination polymer held together by intermolecular halogen and hydrogen bonds.

Full text of DOI:10.3762/bjoc.8.172

Supporting Information
for
The crystal structure of the Dess–Martin periodinane
*
Albert Schröckeneder, Desiree Stichnoth, Peter Mayer and Dirk Trauner
Address: Department of Chemistry, Ludwig-Maximilians-Universität München,
Butenandtstraße 5-13, 81377 München, Germany. Tel: +49 (0)89 2180 77800; Fax: +49 (0)89
2
180 77972
Email: Dirk Trauner* - dirk.trauner@lmu.de
Corresponding author
*
Detailed crystallographic data of Dess–Martin periodinane (1)

Contents
Experimental procedure for 1
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1
H NMR spectrum of 1
1
3
C NMR spectrum of 1
S5
Crystallographic data of 1
ORTEP drawing of 1
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Experimental procedure for the synthesis of the Dess-Martin-Periodinane (1)
1
13
Proton ( H) and carbon ( C) spectra were recorded at 20 °C on Varian Mercury
spectrometers operating at 300 Hz for proton nuclei (75 MHz, for carbon nuclei). For
1
H NMR spectra, multiplicity is defined as: s = singlet; d = doublet; t = triplet; m = multiplet
or combinations of the above. The residual CHCl
3
peak (δ = 7.26 ppm) was used as
1
references for the H NMR spectrum. The central peak (δ = 77.13 ppm) of the CDCl 'triplet'
3
1
3
was used as references for the proton-decoupled C NMR spectrum.
The infrared spectrum was recorded on a Perkin-Elmer BXII-FTIR spectrometer. The sample
was analyzed as neat material.
O
O
oxone
Ac2O, pTsOH
(85%)
O
OH
O
O
O
O
H O
2
O
O
I
O
O
I
I
H
O
O
2
3
1
®
2
-iodobenzoic acid (100 g, 403 mmol) was added to a solution of oxone (2·KHSO
5
-KHSO
4
-
2 4
K SO ) (322 g, 524 mmol) in water (2 L) and stirred at 80 °C for 4 h. The suspension was
cooled to 4 °C under slow stirring. The mixture was filtered and the white precipitate was
washed with water (2x 100 ml) and acetone (2x 100 ml) and then dried under high vacuum to
yield a colorless powder of IBX (3) (98 g, 87%). IBX (3) (98 g, 350 mmol) was subsequently
2
added to acetic anhydride (400 mL) and pTsOH · H O (400 mg, 2.10 mmol) and stirred at
8
0 °C. After 2 h the clear solution was cooled to 4 °C and the white precipitate was filtered
off, washed with ether (2x 100 ml) and dried under high vacuum to yield 126 g (85%) of
DMP (1).
To obtain suitable crystals for X-ray analysis all filtrates were combined in a filter flask. A D3
glass frit was fitted and ether was allowed to evaporate under a gentle stream of nitrogen at
ambient temperature over the course of four days. Obtained single crystals of 1 were washed
with anhydrous ether at 0 °C and stored under Argon.
1
H NMR (300 MHz, CDCl
3
) δ = 8.33 – 8.24 (m, 2H), 8.11 – 8.04 (m, 1H), 7.90 (td, J = 0.9,
7
.4 Hz, 1H), 2.32 (s, 3H), 1.99 (s, 6H).
1
3
3
C NMR (75 MHz, CDCl ) δ = 175.82, 174.12, 166.23, 142.32, 135.87, 133.94, 131.87,
1
26.59, 126.02, 20.54, 20.39.
IR (ATR): ṽ = 1699.9, 1670.6.
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Crystallographic Data
TableꢀS1.ꢀCrystalꢀDataꢀandꢀDetailsꢀofꢀtheꢀStructureꢀDeterminationꢀ
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ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀfor:ꢀqo007ꢀꢀꢀꢀꢀPꢀ-1ꢀꢀꢀꢀꢀꢀꢀꢀꢀRꢀ=ꢀ0.02ꢀ
1ꢀ
netꢀformulaꢀ
13 8
C H13IO ꢀ
−
1
M
r
/gꢀmol ꢀ
424.142ꢀ
crystalꢀsize/mmꢀ
T/Kꢀ
0.30ꢀ×ꢀ0.21ꢀ×ꢀ0.15ꢀ
173(2)ꢀ
radiationꢀ
diffractometerꢀ
crystalꢀsystemꢀ
spaceꢀgroupꢀ
a/Åꢀ
MoKαꢀ
'OxfordꢀXCalibur'ꢀ
triclinicꢀ
P1barꢀ
8.3829(4)ꢀ
8.4906(6)ꢀ
11.6195(8)ꢀ
100.659(6)ꢀ
99.289(5)ꢀ
111.040(5)ꢀ
734.80(8)ꢀ
2ꢀ
b/Åꢀ
c/Åꢀ
α/°ꢀ
β/°ꢀ
γ/°ꢀ
3
V/Å ꢀ
Zꢀ
−
3
calc.ꢀdensity/gꢀcm ꢀ
1.9170(2)ꢀ
2.218ꢀ
−
1
μ/mm ꢀ
absorptionꢀcorrectionꢀ
transmissionꢀfactorꢀrangeꢀ
refls.ꢀmeasuredꢀ
'multi-scan'ꢀ
0.611–0.717ꢀ
6431ꢀ
R
int
ꢀ
0.0141ꢀ
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meanꢀσ(I)/Iꢀ
0.0263ꢀ
4.29–30.50ꢀ
4154ꢀ
θꢀrangeꢀ
observedꢀrefls.ꢀ
x,ꢀyꢀ(weightingꢀscheme)ꢀ
hydrogenꢀrefinementꢀ
reflsꢀinꢀrefinementꢀ
parametersꢀ
0.0244,ꢀ0.0931ꢀ
constrꢀ
4411ꢀ
202ꢀ
restraintsꢀ
0ꢀ
R(Fobs)ꢀ
0.0187ꢀ
0.0479ꢀ
1.060ꢀ
2
R
w
(F )ꢀ
Sꢀ
shift/errormax
maxꢀelectronꢀdensity/eꢀÅ ꢀ
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0.001ꢀ
−
3
0.548ꢀ
−
3
minꢀelectronꢀdensity/eꢀÅ ꢀ
−0.590ꢀ
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ꢀꢀꢀꢀꢀꢀꢀTableꢀS2ꢀ-ꢀFinalꢀCoordinatesꢀandꢀEquivalentꢀIsotropicꢀDisplacementꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀParametersꢀofꢀtheꢀnon-Hydrogenꢀatomsꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀfor:ꢀqo007ꢀꢀꢀꢀꢀPꢀ-1ꢀꢀꢀꢀꢀꢀꢀꢀꢀRꢀ=ꢀ0.02ꢀꢀꢀꢀꢀ
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ꢀꢀꢀꢀꢀꢀꢀAtomꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀxꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀyꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀzꢀꢀꢀꢀꢀꢀU(eq)ꢀ[Ang^2]ꢀ
ꢀꢀꢀꢀꢀꢀꢀ----ꢀꢀꢀꢀꢀꢀꢀꢀꢀ---ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ---ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ---ꢀꢀꢀꢀꢀ-----------ꢀ
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ꢀꢀꢀꢀꢀꢀꢀI1ꢀꢀꢀꢀꢀꢀꢀꢀ0.62320(1)ꢀꢀꢀ0.79523(1)ꢀꢀꢀ0.19489(1)ꢀꢀꢀꢀ0.0152(1)ꢀ
ꢀꢀꢀꢀꢀꢀꢀO1ꢀꢀꢀꢀꢀꢀꢀ0.86019(16)ꢀꢀ0.79844(18)ꢀꢀ0.28734(12)ꢀꢀꢀꢀ0.0236(3)ꢀ
ꢀꢀꢀꢀꢀꢀꢀO2ꢀꢀꢀꢀꢀꢀꢀ1.12754(18)ꢀꢀꢀꢀ0.9733(2)ꢀꢀ0.40553(15)ꢀꢀꢀꢀ0.0384(5)ꢀ
ꢀꢀꢀꢀꢀꢀꢀO3ꢀꢀꢀꢀꢀꢀꢀ0.54689(16)ꢀꢀ0.85251(16)ꢀꢀ0.35238(11)ꢀꢀꢀꢀ0.0197(3)ꢀ
ꢀꢀꢀꢀꢀꢀꢀO4ꢀꢀꢀꢀꢀꢀꢀ0.54732(19)ꢀꢀ0.59724(18)ꢀꢀ0.37384(13)ꢀꢀꢀꢀ0.0295(4)ꢀ
ꢀꢀꢀꢀꢀꢀꢀO5ꢀꢀꢀꢀꢀꢀꢀ0.42444(15)ꢀꢀ0.86188(16)ꢀꢀ0.11833(11)ꢀꢀꢀꢀ0.0192(3)ꢀ
ꢀꢀꢀꢀꢀꢀꢀO6ꢀꢀꢀꢀꢀꢀꢀ0.25756(17)ꢀꢀ0.59897(18)ꢀꢀ0.13599(14)ꢀꢀꢀꢀ0.0306(4)ꢀ
ꢀꢀꢀꢀꢀꢀꢀO7ꢀꢀꢀꢀꢀꢀꢀ0.73447(16)ꢀꢀ0.83331(17)ꢀꢀ0.04621(11)ꢀꢀꢀꢀ0.0224(3)ꢀ
ꢀꢀꢀꢀꢀꢀꢀO8ꢀꢀꢀꢀꢀꢀꢀ0.48396(17)ꢀꢀ0.61850(18)ꢀ-0.07201(12)ꢀꢀꢀꢀ0.0255(4)ꢀ
ꢀꢀꢀꢀꢀꢀꢀC1ꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.9868(2)ꢀꢀꢀꢀ0.9559(3)ꢀꢀ0.34624(16)ꢀꢀꢀꢀ0.0234(5)ꢀ
ꢀꢀꢀꢀꢀꢀꢀC2ꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.9389(2)ꢀꢀꢀꢀ1.1042(2)ꢀꢀ0.32833(15)ꢀꢀꢀꢀ0.0201(4)ꢀ
ꢀꢀꢀꢀꢀꢀꢀC3ꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.7759(2)ꢀꢀꢀꢀ1.0662(2)ꢀꢀ0.25412(14)ꢀꢀꢀꢀ0.0165(4)ꢀ
ꢀꢀꢀꢀꢀꢀꢀC4ꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.7211(2)ꢀꢀꢀꢀ1.1915(2)ꢀꢀ0.22474(17)ꢀꢀꢀꢀ0.0227(5)ꢀ
ꢀꢀꢀꢀꢀꢀꢀC5ꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.8378(3)ꢀꢀꢀꢀ1.3662(2)ꢀꢀ0.27538(18)ꢀꢀꢀꢀ0.0273(5)ꢀ
ꢀꢀꢀꢀꢀꢀꢀC6ꢀꢀꢀꢀꢀꢀꢀꢀꢀ1.0008(3)ꢀꢀꢀꢀ1.4085(3)ꢀꢀ0.35153(19)ꢀꢀꢀꢀ0.0297(5)ꢀ
ꢀꢀꢀꢀꢀꢀꢀC7ꢀꢀꢀꢀꢀꢀꢀꢀꢀ1.0531(2)ꢀꢀꢀꢀ1.2793(3)ꢀꢀ0.37890(18)ꢀꢀꢀꢀ0.0276(5)ꢀ
ꢀꢀꢀꢀꢀꢀꢀC8ꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.5171(2)ꢀꢀꢀꢀ0.7244(2)ꢀꢀ0.40938(15)ꢀꢀꢀꢀ0.0196(4)ꢀ
ꢀꢀꢀꢀꢀꢀꢀC9ꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.4489(3)ꢀꢀꢀꢀ0.7614(3)ꢀꢀ0.51805(17)ꢀꢀꢀꢀ0.0257(5)ꢀ
ꢀꢀꢀꢀꢀꢀꢀC10ꢀꢀꢀꢀꢀꢀꢀꢀ0.2677(2)ꢀꢀꢀꢀ0.7289(2)ꢀꢀ0.10250(16)ꢀꢀꢀꢀ0.0208(4)ꢀ
ꢀꢀꢀꢀꢀꢀꢀC11ꢀꢀꢀꢀꢀꢀꢀꢀ0.1131(2)ꢀꢀꢀꢀ0.7594(3)ꢀꢀ0.04381(19)ꢀꢀꢀꢀ0.0296(5)ꢀ
S8ꢀ

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ꢀꢀꢀꢀꢀꢀꢀC12ꢀꢀꢀꢀꢀꢀꢀꢀ0.6320(2)ꢀꢀꢀꢀ0.7251(2)ꢀ-0.06104(15)ꢀꢀꢀꢀ0.0200(4)ꢀ
ꢀꢀꢀꢀꢀꢀꢀC13ꢀꢀꢀꢀꢀꢀꢀꢀ0.7170(3)ꢀꢀꢀꢀ0.7567(3)ꢀ-0.16363(16)ꢀꢀꢀꢀ0.0270(5)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀU(eq)ꢀ=ꢀ1/3ꢀofꢀtheꢀtraceꢀofꢀtheꢀorthogonalizedꢀUꢀTensorꢀ
TableꢀS3ꢀ-ꢀHydrogenꢀAtomꢀPositionsꢀandꢀIsotropicꢀDisplacementꢀ
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ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀParametersꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀfor:ꢀqo007ꢀꢀꢀꢀꢀPꢀ-1ꢀꢀꢀꢀꢀꢀꢀꢀꢀRꢀ=ꢀ0.02ꢀꢀꢀꢀꢀꢀ
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ꢀꢀꢀꢀꢀꢀꢀAtomꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀxꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀyꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀzꢀꢀꢀꢀꢀU(iso)ꢀ[Ang^2]ꢀ
ꢀꢀꢀꢀꢀꢀꢀ----ꢀꢀꢀꢀꢀꢀꢀꢀꢀ---ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ---ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ---ꢀꢀꢀꢀꢀ-----------ꢀ
ꢀꢀꢀꢀꢀꢀꢀH4ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.60890ꢀꢀꢀꢀꢀꢀ1.16070ꢀꢀꢀꢀꢀꢀ0.17240ꢀꢀꢀꢀꢀꢀꢀ0.0270ꢀ
ꢀꢀꢀꢀꢀꢀꢀH5ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.80510ꢀꢀꢀꢀꢀꢀ1.45680ꢀꢀꢀꢀꢀꢀ0.25740ꢀꢀꢀꢀꢀꢀꢀ0.0330ꢀ
ꢀꢀꢀꢀꢀꢀꢀH6ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ1.07800ꢀꢀꢀꢀꢀꢀ1.52800ꢀꢀꢀꢀꢀꢀ0.38560ꢀꢀꢀꢀꢀꢀꢀ0.0360ꢀ
ꢀꢀꢀꢀꢀꢀꢀH7ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ1.16510ꢀꢀꢀꢀꢀꢀ1.30970ꢀꢀꢀꢀꢀꢀ0.43130ꢀꢀꢀꢀꢀꢀꢀ0.0330ꢀ
ꢀꢀꢀꢀꢀꢀꢀH9Aꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.41500ꢀꢀꢀꢀꢀꢀ0.65850ꢀꢀꢀꢀꢀꢀ0.55030ꢀꢀꢀꢀꢀꢀꢀ0.0390ꢀ
ꢀꢀꢀꢀꢀꢀꢀH9Bꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.34580ꢀꢀꢀꢀꢀꢀ0.78830ꢀꢀꢀꢀꢀꢀ0.49520ꢀꢀꢀꢀꢀꢀꢀ0.0390ꢀ
ꢀꢀꢀꢀꢀꢀꢀH9Cꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.54120ꢀꢀꢀꢀꢀꢀ0.86150ꢀꢀꢀꢀꢀꢀ0.57990ꢀꢀꢀꢀꢀꢀꢀ0.0390ꢀ
ꢀꢀꢀꢀꢀꢀꢀH11Aꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.03310ꢀꢀꢀꢀꢀꢀ0.65460ꢀꢀꢀꢀꢀ-0.02020ꢀꢀꢀꢀꢀꢀꢀ0.0440ꢀ
ꢀꢀꢀꢀꢀꢀꢀH11Bꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.15430ꢀꢀꢀꢀꢀꢀ0.85880ꢀꢀꢀꢀꢀꢀ0.00880ꢀꢀꢀꢀꢀꢀꢀ0.0440ꢀ
ꢀꢀꢀꢀꢀꢀꢀH11Cꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.05050ꢀꢀꢀꢀꢀꢀ0.78480ꢀꢀꢀꢀꢀꢀ0.10430ꢀꢀꢀꢀꢀꢀꢀ0.0440ꢀ
ꢀꢀꢀꢀꢀꢀꢀH13Aꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.66670ꢀꢀꢀꢀꢀꢀ0.64930ꢀꢀꢀꢀꢀ-0.22980ꢀꢀꢀꢀꢀꢀꢀ0.0400ꢀ
ꢀꢀꢀꢀꢀꢀꢀH13Bꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.84440ꢀꢀꢀꢀꢀꢀ0.79080ꢀꢀꢀꢀꢀ-0.13570ꢀꢀꢀꢀꢀꢀꢀ0.0400ꢀ
ꢀꢀꢀꢀꢀꢀꢀH13Cꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.69540ꢀꢀꢀꢀꢀꢀ0.85050ꢀꢀꢀꢀꢀ-0.19230ꢀꢀꢀꢀꢀꢀꢀ0.0400ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ=======================================================ꢀ
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ꢀꢀꢀꢀꢀꢀꢀꢀTheꢀTemperatureꢀFactorꢀhasꢀtheꢀFormꢀofꢀExp(-T)ꢀWhereꢀ
ꢀꢀꢀꢀꢀꢀꢀTꢀ=ꢀ8*(Pi**2)*U*(Sin(Theta)/Lambda)**2ꢀꢀforꢀIsotropicꢀAtomsꢀ
S9ꢀ

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TableꢀS4ꢀ-ꢀ(An)isotropicꢀꢀDisplacementꢀParametersꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀfor:ꢀqo007ꢀꢀꢀꢀꢀPꢀ-1ꢀꢀꢀꢀꢀꢀꢀꢀꢀRꢀ=ꢀ0.02ꢀꢀꢀꢀꢀꢀ
ꢀ
ꢀꢀꢀAtomꢀꢀꢀꢀU(1,1)ꢀorꢀUꢀꢀU(2,2)ꢀꢀꢀꢀꢀU(3,3)ꢀꢀꢀꢀꢀU(2,3)ꢀꢀꢀꢀꢀU(1,3)ꢀꢀꢀꢀꢀU(1,2)ꢀ
ꢀꢀꢀ----ꢀꢀꢀꢀꢀꢀ------ꢀꢀꢀꢀꢀ------ꢀꢀꢀꢀꢀ------ꢀꢀꢀꢀꢀ------ꢀꢀꢀꢀꢀ------ꢀꢀꢀꢀꢀ------ꢀ
ꢀꢀꢀI1ꢀꢀꢀꢀꢀꢀꢀ0.0151(1)ꢀꢀ0.0140(1)ꢀꢀ0.0160(1)ꢀꢀ0.0037(1)ꢀꢀ0.0014(1)ꢀꢀ0.0063(1)ꢀ
ꢀꢀꢀO1ꢀꢀꢀꢀꢀꢀꢀ0.0209(6)ꢀꢀ0.0244(6)ꢀꢀ0.0261(6)ꢀꢀ0.0069(5)ꢀꢀ0.0002(5)ꢀꢀ0.0122(5)ꢀ
ꢀꢀꢀO2ꢀꢀꢀꢀꢀꢀꢀ0.0219(6)ꢀꢀ0.0435(9)ꢀꢀ0.0446(9)ꢀꢀ0.0119(8)ꢀ-0.0055(6)ꢀꢀ0.0131(6)ꢀ
ꢀꢀꢀO3ꢀꢀꢀꢀꢀꢀꢀ0.0259(6)ꢀꢀ0.0164(6)ꢀꢀ0.0194(6)ꢀꢀ0.0065(5)ꢀꢀ0.0082(5)ꢀꢀ0.0094(5)ꢀ
ꢀꢀꢀO4ꢀꢀꢀꢀꢀꢀꢀ0.0452(8)ꢀꢀ0.0219(7)ꢀꢀ0.0270(7)ꢀꢀ0.0089(5)ꢀꢀ0.0106(6)ꢀꢀ0.0178(6)ꢀ
ꢀꢀꢀO5ꢀꢀꢀꢀꢀꢀꢀ0.0144(5)ꢀꢀ0.0173(6)ꢀꢀ0.0240(6)ꢀꢀ0.0068(5)ꢀꢀ0.0001(4)ꢀꢀ0.0056(4)ꢀ
ꢀꢀꢀO6ꢀꢀꢀꢀꢀꢀꢀ0.0214(6)ꢀꢀ0.0214(7)ꢀꢀ0.0452(8)ꢀꢀ0.0143(6)ꢀꢀ0.0025(6)ꢀꢀ0.0040(5)ꢀ
ꢀꢀꢀO7ꢀꢀꢀꢀꢀꢀꢀ0.0230(6)ꢀꢀ0.0249(6)ꢀꢀ0.0167(6)ꢀꢀ0.0030(5)ꢀꢀ0.0052(5)ꢀꢀ0.0079(5)ꢀ
ꢀꢀꢀO8ꢀꢀꢀꢀꢀꢀꢀ0.0274(6)ꢀꢀ0.0235(7)ꢀꢀ0.0235(6)ꢀꢀ0.0056(5)ꢀꢀ0.0033(5)ꢀꢀ0.0095(5)ꢀ
ꢀꢀꢀC1ꢀꢀꢀꢀꢀꢀꢀ0.0191(7)ꢀꢀ0.0294(9)ꢀꢀ0.0211(8)ꢀꢀ0.0065(7)ꢀꢀ0.0025(6)ꢀꢀ0.0102(7)ꢀ
ꢀꢀꢀC2ꢀꢀꢀꢀꢀꢀꢀ0.0163(7)ꢀꢀ0.0232(8)ꢀꢀ0.0185(7)ꢀꢀ0.0046(6)ꢀꢀ0.0035(6)ꢀꢀ0.0061(6)ꢀ
ꢀꢀꢀC3ꢀꢀꢀꢀꢀꢀꢀ0.0155(7)ꢀꢀ0.0146(7)ꢀꢀ0.0164(7)ꢀꢀ0.0033(6)ꢀꢀ0.0033(5)ꢀꢀ0.0034(6)ꢀ
ꢀꢀꢀC4ꢀꢀꢀꢀꢀꢀꢀ0.0209(8)ꢀꢀ0.0184(8)ꢀꢀ0.0265(9)ꢀꢀ0.0066(7)ꢀꢀ0.0021(6)ꢀꢀ0.0066(6)ꢀ
ꢀꢀꢀC5ꢀꢀꢀꢀꢀꢀꢀ0.0308(9)ꢀꢀ0.0181(8)ꢀ0.0313(10)ꢀꢀ0.0067(7)ꢀꢀ0.0069(8)ꢀꢀ0.0080(7)ꢀ
ꢀꢀꢀC6ꢀꢀꢀꢀꢀꢀꢀ0.0277(9)ꢀꢀ0.0178(8)ꢀ0.0317(10)ꢀ-0.0004(7)ꢀꢀ0.0058(8)ꢀ-0.0003(7)ꢀ
ꢀꢀꢀC7ꢀꢀꢀꢀꢀꢀꢀ0.0196(8)ꢀ0.0283(10)ꢀꢀ0.0258(9)ꢀꢀ0.0030(8)ꢀꢀ0.0006(7)ꢀꢀ0.0033(7)ꢀ
ꢀꢀꢀC8ꢀꢀꢀꢀꢀꢀꢀ0.0204(7)ꢀꢀ0.0167(7)ꢀꢀ0.0177(7)ꢀꢀ0.0049(6)ꢀꢀ0.0021(6)ꢀꢀ0.0039(6)ꢀ
ꢀꢀꢀC9ꢀꢀꢀꢀꢀꢀꢀ0.0308(9)ꢀꢀ0.0227(9)ꢀꢀ0.0215(8)ꢀꢀ0.0062(7)ꢀꢀ0.0101(7)ꢀꢀ0.0065(7)ꢀ
ꢀꢀꢀC10ꢀꢀꢀꢀꢀꢀ0.0168(7)ꢀꢀ0.0183(8)ꢀꢀ0.0237(8)ꢀꢀ0.0033(6)ꢀꢀ0.0022(6)ꢀꢀ0.0054(6)ꢀ
ꢀꢀꢀC11ꢀꢀꢀꢀꢀꢀ0.0164(8)ꢀꢀ0.0255(9)ꢀ0.0410(11)ꢀꢀ0.0075(8)ꢀ-0.0020(7)ꢀꢀ0.0064(7)ꢀ
ꢀꢀꢀC12ꢀꢀꢀꢀꢀꢀ0.0277(8)ꢀꢀ0.0191(8)ꢀꢀ0.0176(7)ꢀꢀ0.0061(6)ꢀꢀ0.0038(6)ꢀꢀ0.0145(7)ꢀ
ꢀꢀꢀC13ꢀꢀꢀꢀꢀ0.0374(10)ꢀꢀ0.0253(9)ꢀꢀ0.0187(8)ꢀꢀ0.0060(7)ꢀꢀ0.0080(7)ꢀꢀ0.0125(8)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ=======================================================ꢀ
S1ꢀ0ꢀ

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ꢀꢀꢀꢀꢀꢀꢀꢀTheꢀTemperatureꢀFactorꢀhasꢀtheꢀFormꢀofꢀExp(-T)ꢀWhereꢀ
ꢀꢀꢀꢀꢀꢀꢀTꢀ=ꢀ8*(Pi**2)*U*(Sin(Theta)/Lambda)**2ꢀꢀforꢀIsotropicꢀAtomsꢀ
ꢀꢀꢀꢀꢀꢀꢀTꢀ=ꢀ2*(Pi**2)*Sumij(h(i)*h(j)*U(i,j)*Astar(i)*Astar(j)),ꢀforꢀ
ꢀꢀꢀꢀꢀAnisotropicꢀAtoms.ꢀAstar(i)ꢀareꢀReciprocalꢀAxialꢀLengthsꢀandꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀh(i)ꢀareꢀtheꢀReflectionꢀIndices.ꢀ
TableꢀS5ꢀ-ꢀBondꢀDistancesꢀ(Angstrom)ꢀ
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ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀfor:ꢀqo007ꢀꢀꢀꢀꢀPꢀ-1ꢀꢀꢀꢀꢀꢀꢀꢀꢀRꢀ=ꢀ0.02ꢀꢀꢀꢀꢀꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀI1ꢀꢀꢀꢀꢀ-O1ꢀꢀꢀꢀꢀꢀꢀ2.0888(14)ꢀꢀꢀꢀꢀC5ꢀꢀꢀꢀꢀ-C6ꢀꢀꢀꢀꢀꢀꢀꢀꢀ1.385(3)ꢀ
ꢀꢀꢀꢀꢀꢀꢀI1ꢀꢀꢀꢀꢀ-O3ꢀꢀꢀꢀꢀꢀꢀ2.0656(13)ꢀꢀꢀꢀꢀC6ꢀꢀꢀꢀꢀ-C7ꢀꢀꢀꢀꢀꢀꢀꢀꢀ1.388(3)ꢀ
ꢀꢀꢀꢀꢀꢀꢀI1ꢀꢀꢀꢀꢀ-O5ꢀꢀꢀꢀꢀꢀꢀ2.0670(13)ꢀꢀꢀꢀꢀC8ꢀꢀꢀꢀꢀ-C9ꢀꢀꢀꢀꢀꢀꢀꢀꢀ1.495(3)ꢀ
ꢀꢀꢀꢀꢀꢀꢀI1ꢀꢀꢀꢀꢀ-O7ꢀꢀꢀꢀꢀꢀꢀ2.1141(13)ꢀꢀꢀꢀꢀC10ꢀꢀꢀꢀ-C11ꢀꢀꢀꢀꢀꢀꢀꢀ1.494(3)ꢀ
ꢀꢀꢀꢀꢀꢀꢀI1ꢀꢀꢀꢀꢀ-C3ꢀꢀꢀꢀꢀꢀꢀ2.1025(16)ꢀꢀꢀꢀꢀC12ꢀꢀꢀꢀ-C13ꢀꢀꢀꢀꢀꢀꢀꢀ1.502(3)ꢀ
ꢀꢀꢀꢀꢀꢀꢀO1ꢀꢀꢀꢀꢀ-C1ꢀꢀꢀꢀꢀꢀꢀꢀꢀ1.338(3)ꢀꢀꢀꢀꢀC4ꢀꢀꢀꢀꢀ-H4ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.9500ꢀ
ꢀꢀꢀꢀꢀꢀꢀO2ꢀꢀꢀꢀꢀ-C1ꢀꢀꢀꢀꢀꢀꢀꢀꢀ1.210(3)ꢀꢀꢀꢀꢀC5ꢀꢀꢀꢀꢀ-H5ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.9500ꢀ
ꢀꢀꢀꢀꢀꢀꢀO3ꢀꢀꢀꢀꢀ-C8ꢀꢀꢀꢀꢀꢀꢀꢀꢀ1.345(2)ꢀꢀꢀꢀꢀC6ꢀꢀꢀꢀꢀ-H6ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.9500ꢀ
ꢀꢀꢀꢀꢀꢀꢀO4ꢀꢀꢀꢀꢀ-C8ꢀꢀꢀꢀꢀꢀꢀꢀꢀ1.211(2)ꢀꢀꢀꢀꢀC7ꢀꢀꢀꢀꢀ-H7ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.9500ꢀ
ꢀꢀꢀꢀꢀꢀꢀO5ꢀꢀꢀꢀꢀ-C10ꢀꢀꢀꢀꢀꢀꢀꢀ1.347(2)ꢀꢀꢀꢀꢀC9ꢀꢀꢀꢀꢀ-H9Aꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.9800ꢀ
ꢀꢀꢀꢀꢀꢀꢀO6ꢀꢀꢀꢀꢀ-C10ꢀꢀꢀꢀꢀꢀꢀꢀ1.216(2)ꢀꢀꢀꢀꢀC9ꢀꢀꢀꢀꢀ-H9Bꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.9800ꢀ
ꢀꢀꢀꢀꢀꢀꢀO7ꢀꢀꢀꢀꢀ-C12ꢀꢀꢀꢀꢀꢀꢀꢀ1.341(2)ꢀꢀꢀꢀꢀC9ꢀꢀꢀꢀꢀ-H9Cꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.9800ꢀ
ꢀꢀꢀꢀꢀꢀꢀO8ꢀꢀꢀꢀꢀ-C12ꢀꢀꢀꢀꢀꢀꢀꢀ1.215(2)ꢀꢀꢀꢀꢀC11ꢀꢀꢀꢀ-H11Aꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.9800ꢀ
ꢀꢀꢀꢀꢀꢀꢀC1ꢀꢀꢀꢀꢀ-C2ꢀꢀꢀꢀꢀꢀꢀꢀꢀ1.491(3)ꢀꢀꢀꢀꢀC11ꢀꢀꢀꢀ-H11Bꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.9800ꢀ
ꢀꢀꢀꢀꢀꢀꢀC2ꢀꢀꢀꢀꢀ-C3ꢀꢀꢀꢀꢀꢀꢀꢀꢀ1.384(2)ꢀꢀꢀꢀꢀC11ꢀꢀꢀꢀ-H11Cꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.9800ꢀ
ꢀꢀꢀꢀꢀꢀꢀC2ꢀꢀꢀꢀꢀ-C7ꢀꢀꢀꢀꢀꢀꢀꢀꢀ1.395(3)ꢀꢀꢀꢀꢀC13ꢀꢀꢀꢀ-H13Aꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.9800ꢀ
ꢀꢀꢀꢀꢀꢀꢀC3ꢀꢀꢀꢀꢀ-C4ꢀꢀꢀꢀꢀꢀꢀꢀꢀ1.376(2)ꢀꢀꢀꢀꢀC13ꢀꢀꢀꢀ-H13Bꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.9800ꢀ
ꢀꢀꢀꢀꢀꢀꢀC4ꢀꢀꢀꢀꢀ-C5ꢀꢀꢀꢀꢀꢀꢀꢀꢀ1.397(2)ꢀꢀꢀꢀꢀC13ꢀꢀꢀꢀ-H13Cꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.9800ꢀ
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S1ꢀ1ꢀ

TableꢀS6ꢀ-ꢀBondꢀAnglesꢀꢀꢀꢀ(Degrees)ꢀ
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ꢀ
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ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀfor:ꢀqo007ꢀꢀꢀꢀꢀPꢀ-1ꢀꢀꢀꢀꢀꢀꢀꢀꢀRꢀ=ꢀ0.02ꢀꢀꢀꢀꢀꢀ
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ꢀ
ꢀꢀꢀO1ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-O3ꢀꢀꢀꢀꢀꢀꢀꢀꢀ92.84(5)ꢀꢀꢀꢀ
ꢀꢀꢀO1ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-O5ꢀꢀꢀꢀꢀꢀꢀꢀ165.06(5)ꢀꢀꢀꢀ
ꢀꢀꢀO1ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-O7ꢀꢀꢀꢀꢀꢀꢀꢀꢀ88.66(5)ꢀꢀꢀꢀ
O3ꢀꢀꢀꢀꢀ-C8ꢀꢀꢀꢀꢀ-C9ꢀꢀꢀꢀꢀꢀꢀ112.51(16)ꢀ
O4ꢀꢀꢀꢀꢀ-C8ꢀꢀꢀꢀꢀ-C9ꢀꢀꢀꢀꢀꢀꢀ126.21(17)ꢀ
O5ꢀꢀꢀꢀꢀ-C10ꢀꢀꢀꢀ-O6ꢀꢀꢀꢀꢀꢀꢀ121.45(17)ꢀ
ꢀꢀꢀO1ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-C3ꢀꢀꢀꢀꢀꢀꢀꢀꢀ79.66(6)ꢀꢀꢀ ꢀO 5ꢀꢀꢀꢀꢀ-C10ꢀꢀꢀꢀ-C11ꢀꢀꢀꢀꢀꢀ113.91(16)ꢀ
ꢀꢀꢀO3ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-O5ꢀꢀꢀꢀꢀꢀꢀꢀꢀ84.32(5)ꢀꢀꢀꢀ
ꢀꢀꢀO3ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-O7ꢀꢀꢀꢀꢀꢀꢀꢀ159.77(5)ꢀꢀꢀꢀ
O6ꢀꢀꢀꢀꢀ-C10ꢀꢀꢀꢀ-C11ꢀꢀꢀꢀꢀꢀ124.62(18)ꢀ
O7ꢀꢀꢀꢀꢀ-C12ꢀꢀꢀꢀ-O8ꢀꢀꢀꢀꢀꢀꢀ122.29(16)ꢀ
ꢀꢀꢀO3ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-C3ꢀꢀꢀꢀꢀꢀꢀꢀꢀ80.50(6)ꢀꢀꢀ ꢀO 7ꢀꢀꢀꢀꢀ-C12ꢀꢀꢀꢀ-C13ꢀꢀꢀꢀꢀꢀ112.84(16)ꢀ
ꢀꢀꢀO5ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-O7ꢀꢀꢀꢀꢀꢀꢀꢀꢀ89.05(5)ꢀꢀꢀꢀ O8ꢀꢀꢀꢀꢀ-C12ꢀꢀꢀꢀ-C13ꢀꢀꢀꢀꢀꢀ124.81(17)ꢀ
ꢀꢀꢀO5ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-C3ꢀꢀꢀꢀꢀꢀꢀꢀꢀ85.40(6)ꢀꢀꢀ ꢀC 3ꢀꢀꢀꢀꢀ-C4ꢀꢀꢀꢀꢀ-H4ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ122.00ꢀ
ꢀꢀꢀO7ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-C3ꢀꢀꢀꢀꢀꢀꢀꢀꢀ79.93(6)ꢀꢀꢀ ꢀC 5ꢀꢀꢀꢀꢀ-C4ꢀꢀꢀꢀꢀ-H4ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ121.00ꢀ
ꢀꢀꢀI1ꢀꢀꢀꢀꢀ-O1ꢀꢀꢀꢀꢀ-C1ꢀꢀꢀꢀꢀꢀꢀ116.42(13)ꢀꢀꢀꢀ
ꢀꢀꢀI1ꢀꢀꢀꢀꢀ-O3ꢀꢀꢀꢀꢀ-C8ꢀꢀꢀꢀꢀꢀꢀ113.04(11)ꢀꢀꢀꢀ
ꢀꢀꢀI1ꢀꢀꢀꢀꢀ-O5ꢀꢀꢀꢀꢀ-C10ꢀꢀꢀꢀꢀꢀ108.88(11)ꢀꢀꢀꢀ
ꢀꢀꢀI1ꢀꢀꢀꢀꢀ-O7ꢀꢀꢀꢀꢀ-C12ꢀꢀꢀꢀꢀꢀ114.84(11)ꢀꢀꢀꢀ
ꢀꢀꢀO1ꢀꢀꢀꢀꢀ-C1ꢀꢀꢀꢀꢀ-O2ꢀꢀꢀꢀꢀꢀꢀꢀꢀ122.2(2)ꢀꢀꢀꢀ
ꢀꢀꢀO1ꢀꢀꢀꢀꢀ-C1ꢀꢀꢀꢀꢀ-C2ꢀꢀꢀꢀꢀꢀꢀ113.64(16)ꢀꢀꢀꢀ
ꢀꢀꢀO2ꢀꢀꢀꢀꢀ-C1ꢀꢀꢀꢀꢀ-C2ꢀꢀꢀꢀꢀꢀꢀꢀꢀ124.2(2)ꢀꢀꢀꢀ
ꢀꢀꢀC1ꢀꢀꢀꢀꢀ-C2ꢀꢀꢀꢀꢀ-C3ꢀꢀꢀꢀꢀꢀꢀ118.35(15)ꢀꢀꢀꢀ
ꢀꢀꢀC1ꢀꢀꢀꢀꢀ-C2ꢀꢀꢀꢀꢀ-C7ꢀꢀꢀꢀꢀꢀꢀ123.16(17)ꢀꢀꢀꢀ
ꢀꢀꢀC3ꢀꢀꢀꢀꢀ-C2ꢀꢀꢀꢀꢀ-C7ꢀꢀꢀꢀꢀꢀꢀ118.44(16)ꢀꢀꢀꢀ
ꢀꢀꢀI1ꢀꢀꢀꢀꢀ-C3ꢀꢀꢀꢀꢀ-C2ꢀꢀꢀꢀꢀꢀꢀ111.58(12)ꢀꢀꢀꢀ
ꢀꢀꢀI1ꢀꢀꢀꢀꢀ-C3ꢀꢀꢀꢀꢀ-C4ꢀꢀꢀꢀꢀꢀꢀ124.68(13)ꢀꢀꢀꢀ
C4ꢀꢀꢀꢀꢀ-C5ꢀꢀꢀꢀꢀ-H5ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ120.00ꢀ
C6ꢀꢀꢀꢀꢀ-C5ꢀꢀꢀꢀꢀ-H5ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ120.00ꢀ
C5ꢀꢀꢀꢀꢀ-C6ꢀꢀꢀꢀꢀ-H6ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ119.00ꢀ
C7ꢀꢀꢀꢀꢀ-C6ꢀꢀꢀꢀꢀ-H6ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ119.00ꢀ
C2ꢀꢀꢀꢀꢀ-C7ꢀꢀꢀꢀꢀ-H7ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ120.00ꢀ
C6ꢀꢀꢀꢀꢀ-C7ꢀꢀꢀꢀꢀ-H7ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ120.00ꢀ
C8ꢀꢀꢀꢀꢀ-C9ꢀꢀꢀꢀꢀ-H9Aꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ109.00ꢀ
C8ꢀꢀꢀꢀꢀ-C9ꢀꢀꢀꢀꢀ-H9Bꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ109.00ꢀ
C8ꢀꢀꢀꢀꢀ-C9ꢀꢀꢀꢀꢀ-H9Cꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ109.00ꢀ
H9Aꢀꢀꢀꢀ-C9ꢀꢀꢀꢀꢀ-H9Bꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ109.00ꢀ
H9Aꢀꢀꢀꢀ-C9ꢀꢀꢀꢀꢀ-H9Cꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ109.00ꢀ
H9Bꢀꢀꢀꢀ-C9ꢀꢀꢀꢀꢀ-H9Cꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ109.00ꢀ
C10ꢀꢀꢀꢀ-C11ꢀꢀꢀꢀ-H11Aꢀꢀꢀꢀꢀꢀꢀꢀꢀ109.00ꢀ
ꢀ
ꢀ
ꢀꢀꢀC2ꢀꢀꢀꢀꢀ-C3ꢀꢀꢀꢀꢀ-C4ꢀꢀꢀꢀꢀꢀꢀ123.73(16)ꢀꢀꢀꢀ
ꢀꢀꢀC3ꢀꢀꢀꢀꢀ-C4ꢀꢀꢀꢀꢀ-C5ꢀꢀꢀꢀꢀꢀꢀ117.04(18)ꢀꢀꢀꢀ
C10ꢀꢀꢀꢀ-C11ꢀꢀꢀꢀ-H11Bꢀꢀꢀꢀꢀꢀꢀꢀꢀ109.00ꢀ
S1ꢀ2ꢀ

ꢀꢀꢀꢀC4ꢀꢀꢀꢀꢀ-C5ꢀꢀꢀꢀꢀ-C6ꢀꢀꢀꢀꢀꢀꢀ120.59(19)ꢀꢀꢀꢀ
ꢀꢀꢀꢀC5ꢀꢀꢀꢀꢀ-C6ꢀꢀꢀꢀꢀ-C7ꢀꢀꢀꢀꢀꢀꢀꢀꢀ121.1(2)ꢀꢀꢀꢀ
ꢀꢀꢀꢀC2ꢀꢀꢀꢀꢀ-C7ꢀꢀꢀꢀꢀ-C6ꢀꢀꢀꢀꢀꢀꢀ119.06(19)ꢀꢀꢀꢀ
ꢀꢀꢀꢀO3ꢀꢀꢀꢀꢀ-C8ꢀꢀꢀꢀꢀ-O4ꢀꢀꢀꢀꢀꢀꢀ121.27(16)ꢀꢀꢀꢀ
ꢀꢀꢀꢀC12ꢀꢀꢀꢀ-C13ꢀꢀꢀꢀ-H13Aꢀꢀꢀꢀꢀꢀꢀꢀꢀ109.0ꢀꢀꢀꢀ
ꢀꢀꢀꢀC12ꢀꢀꢀꢀ-C13ꢀꢀꢀꢀ-H13Bꢀꢀꢀꢀꢀꢀꢀꢀꢀ109.0ꢀꢀꢀꢀ
ꢀꢀꢀꢀC12ꢀꢀꢀꢀ-C13ꢀꢀꢀꢀ-H13Cꢀꢀꢀꢀꢀꢀꢀꢀꢀ109.0ꢀꢀꢀꢀ
ꢀꢀ
C10ꢀꢀꢀꢀ-C11ꢀꢀꢀꢀ-H11Cꢀꢀꢀꢀꢀꢀꢀꢀꢀ109.00ꢀ
H11Aꢀꢀꢀ-C11ꢀꢀꢀꢀ-H11Bꢀꢀꢀꢀꢀꢀꢀꢀꢀ109.00ꢀ
H11Aꢀꢀꢀ-C11ꢀꢀꢀꢀ-H11Cꢀꢀꢀꢀꢀꢀꢀꢀꢀ109.00ꢀ
H11Bꢀꢀꢀ-C11ꢀꢀꢀꢀ-H11Cꢀꢀꢀꢀꢀꢀꢀꢀꢀ109.00ꢀ
H13Aꢀꢀꢀ-C13ꢀꢀꢀꢀ-H13Bꢀꢀꢀꢀꢀꢀꢀꢀꢀ109.00ꢀ
H13Aꢀꢀꢀ-C13ꢀꢀꢀꢀ-H13Cꢀꢀꢀꢀꢀꢀꢀꢀꢀ109.00ꢀ
H13Bꢀꢀꢀ-C13ꢀꢀꢀꢀ-H13Cꢀꢀꢀꢀꢀꢀꢀꢀꢀ109.00ꢀ
TableꢀS7ꢀ-ꢀTorsionꢀAnglesꢀ(Degrees)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀfor:ꢀqo007ꢀꢀꢀꢀꢀPꢀ-1ꢀꢀꢀꢀꢀꢀꢀꢀꢀRꢀ=ꢀ0.02ꢀꢀꢀꢀꢀꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀO3ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-O1ꢀꢀꢀꢀꢀ-C1ꢀꢀꢀꢀꢀꢀꢀ-74.77(13)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀO7ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-O1ꢀꢀꢀꢀꢀ-C1ꢀꢀꢀꢀꢀꢀꢀꢀ85.04(13)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀC3ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-O1ꢀꢀꢀꢀꢀ-C1ꢀꢀꢀꢀꢀꢀꢀꢀꢀ5.03(13)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀO1ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-O3ꢀꢀꢀꢀꢀ-C8ꢀꢀꢀꢀꢀꢀꢀ-65.71(12)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀO5ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-O3ꢀꢀꢀꢀꢀ-C8ꢀꢀꢀꢀꢀꢀꢀ129.01(12)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀO7ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-O3ꢀꢀꢀꢀꢀ-C8ꢀꢀꢀꢀꢀꢀ-159.57(14)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀC3ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-O3ꢀꢀꢀꢀꢀ-C8ꢀꢀꢀꢀꢀꢀ-144.72(13)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀO3ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-O5ꢀꢀꢀꢀꢀ-C10ꢀꢀꢀꢀꢀꢀ-76.68(11)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀO7ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-O5ꢀꢀꢀꢀꢀ-C10ꢀꢀꢀꢀꢀꢀ122.46(11)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀC3ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-O5ꢀꢀꢀꢀꢀ-C10ꢀꢀꢀꢀꢀ-157.57(12)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀO1ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-O7ꢀꢀꢀꢀꢀ-C12ꢀꢀꢀꢀꢀꢀ131.87(12)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀO3ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-O7ꢀꢀꢀꢀꢀ-C12ꢀꢀꢀꢀꢀ-133.53(16)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀO5ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-O7ꢀꢀꢀꢀꢀ-C12ꢀꢀꢀꢀꢀꢀ-62.90(12)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀC3ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-O7ꢀꢀꢀꢀꢀ-C12ꢀꢀꢀꢀꢀ-148.40(13)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀO1ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-C3ꢀꢀꢀꢀꢀ-C2ꢀꢀꢀꢀꢀꢀꢀꢀ-5.15(12)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀO1ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-C3ꢀꢀꢀꢀꢀ-C4ꢀꢀꢀꢀꢀꢀꢀ175.69(16)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀO3ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-C3ꢀꢀꢀꢀꢀ-C2ꢀꢀꢀꢀꢀꢀꢀꢀ89.53(12)ꢀ
S1ꢀ3ꢀ

ꢀꢀꢀꢀꢀꢀꢀꢀꢀO3ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-C3ꢀꢀꢀꢀꢀ-C4ꢀꢀꢀꢀꢀꢀꢀ-89.62(15)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀO5ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-C3ꢀꢀꢀꢀꢀ-C2ꢀꢀꢀꢀꢀꢀꢀ174.52(13)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀO5ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-C3ꢀꢀꢀꢀꢀ-C4ꢀꢀꢀꢀꢀꢀꢀꢀ-4.63(15)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀO7ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-C3ꢀꢀꢀꢀꢀ-C2ꢀꢀꢀꢀꢀꢀꢀ-95.63(13)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀO7ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀ-C3ꢀꢀꢀꢀꢀ-C4ꢀꢀꢀꢀꢀꢀꢀꢀ85.22(15)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀI1ꢀꢀꢀꢀꢀ-O1ꢀꢀꢀꢀꢀ-C1ꢀꢀꢀꢀꢀ-O2ꢀꢀꢀꢀꢀꢀꢀ177.92(15)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀI1ꢀꢀꢀꢀꢀ-O1ꢀꢀꢀꢀꢀ-C1ꢀꢀꢀꢀꢀ-C2ꢀꢀꢀꢀꢀꢀꢀꢀ-3.78(19)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀI1ꢀꢀꢀꢀꢀ-O3ꢀꢀꢀꢀꢀ-C8ꢀꢀꢀꢀꢀ-O4ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ5.5(2)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀI1ꢀꢀꢀꢀꢀ-O3ꢀꢀꢀꢀꢀ-C8ꢀꢀꢀꢀꢀ-C9ꢀꢀꢀꢀꢀꢀ-175.66(13)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀI1ꢀꢀꢀꢀꢀ-O5ꢀꢀꢀꢀꢀ-C10ꢀꢀꢀꢀ-O6ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ3.1(2)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀI1ꢀꢀꢀꢀꢀ-O5ꢀꢀꢀꢀꢀ-C10ꢀꢀꢀꢀ-C11ꢀꢀꢀꢀꢀ-178.16(12)ꢀꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀI1ꢀꢀꢀꢀꢀ-O7ꢀꢀꢀꢀꢀ-C12ꢀꢀꢀꢀ-O8ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.9(2)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀI1ꢀꢀꢀꢀꢀ-O7ꢀꢀꢀꢀꢀ-C12ꢀꢀꢀꢀ-C13ꢀꢀꢀꢀꢀ-179.75(13)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀO1ꢀꢀꢀꢀꢀ-C1ꢀꢀꢀꢀꢀ-C2ꢀꢀꢀꢀꢀ-C3ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ-0.9(2)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀO1ꢀꢀꢀꢀꢀ-C1ꢀꢀꢀꢀꢀ-C2ꢀꢀꢀꢀꢀ-C7ꢀꢀꢀꢀꢀꢀ-178.31(17)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀO2ꢀꢀꢀꢀꢀ-C1ꢀꢀꢀꢀꢀ-C2ꢀꢀꢀꢀꢀ-C3ꢀꢀꢀꢀꢀꢀꢀ177.34(18)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀO2ꢀꢀꢀꢀꢀ-C1ꢀꢀꢀꢀꢀ-C2ꢀꢀꢀꢀꢀ-C7ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.0(3)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀC1ꢀꢀꢀꢀꢀ-C2ꢀꢀꢀꢀꢀ-C3ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ5.0(2)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀC1ꢀꢀꢀꢀꢀ-C2ꢀꢀꢀꢀꢀ-C3ꢀꢀꢀꢀꢀ-C4ꢀꢀꢀꢀꢀꢀ-175.89(17)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀC7ꢀꢀꢀꢀꢀ-C2ꢀꢀꢀꢀꢀ-C3ꢀꢀꢀꢀꢀ-I1ꢀꢀꢀꢀꢀꢀ-177.53(14)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀC7ꢀꢀꢀꢀꢀ-C2ꢀꢀꢀꢀꢀ-C3ꢀꢀꢀꢀꢀ-C4ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ1.6(3)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀC1ꢀꢀꢀꢀꢀ-C2ꢀꢀꢀꢀꢀ-C7ꢀꢀꢀꢀꢀ-C6ꢀꢀꢀꢀꢀꢀꢀ176.30(18)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀC3ꢀꢀꢀꢀꢀ-C2ꢀꢀꢀꢀꢀ-C7ꢀꢀꢀꢀꢀ-C6ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ-1.1(3)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀI1ꢀꢀꢀꢀꢀ-C3ꢀꢀꢀꢀꢀ-C4ꢀꢀꢀꢀꢀ-C5ꢀꢀꢀꢀꢀꢀꢀ177.98(14)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀC2ꢀꢀꢀꢀꢀ-C3ꢀꢀꢀꢀꢀ-C4ꢀꢀꢀꢀꢀ-C5ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ-1.1(3)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀC3ꢀꢀꢀꢀꢀ-C4ꢀꢀꢀꢀꢀ-C5ꢀꢀꢀꢀꢀ-C6ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.0(3)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀC4ꢀꢀꢀꢀꢀ-C5ꢀꢀꢀꢀꢀ-C6ꢀꢀꢀꢀꢀ-C7ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.5(3)ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀC5ꢀꢀꢀꢀꢀ-C6ꢀꢀꢀꢀꢀ-C7ꢀꢀꢀꢀꢀ-C2ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.1(3)ꢀ
S1ꢀ4ꢀ

TableꢀS8ꢀ-ꢀContactꢀDistances(Angstrom)ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀfor:ꢀqo007ꢀꢀꢀꢀꢀPꢀ-1ꢀꢀꢀꢀꢀꢀꢀꢀꢀRꢀ=ꢀ0.02ꢀꢀꢀꢀꢀꢀꢀ
ꢀ
ꢀꢀꢀꢀꢀꢀꢀI1ꢀꢀꢀꢀꢀ.O4ꢀꢀꢀꢀꢀꢀꢀ2.9166(15)ꢀꢀꢀꢀꢀꢀ O1ꢀꢀꢀꢀꢀ.H11C_cꢀꢀꢀꢀꢀꢀꢀ2.8700ꢀ
ꢀꢀꢀꢀꢀꢀꢀI1ꢀꢀꢀꢀꢀ.O6ꢀꢀꢀꢀꢀꢀꢀ2.8060(16)ꢀꢀꢀꢀꢀꢀ O2ꢀꢀꢀꢀꢀ.H9C_dꢀꢀꢀꢀꢀꢀꢀꢀ2.5800ꢀ
ꢀꢀꢀꢀꢀꢀꢀI1ꢀꢀꢀꢀꢀ.O8ꢀꢀꢀꢀꢀꢀꢀ3.0140(14)ꢀꢀꢀꢀꢀꢀ O2ꢀꢀꢀꢀꢀ.H7ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.7100ꢀ
ꢀꢀꢀꢀꢀꢀꢀI1ꢀꢀꢀꢀꢀ.O8_aꢀꢀꢀꢀꢀ3.2635(15)ꢀꢀꢀꢀꢀ ꢀO 3ꢀꢀꢀꢀꢀ.H9C_eꢀꢀꢀꢀꢀꢀꢀꢀ2.8000ꢀ
ꢀꢀꢀꢀꢀꢀꢀO1ꢀꢀꢀꢀꢀ.O4ꢀꢀꢀꢀꢀꢀꢀꢀꢀ3.013(2)ꢀꢀꢀꢀꢀꢀ O4ꢀꢀꢀꢀꢀ.H7_dꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.7900ꢀ
ꢀꢀꢀꢀꢀꢀꢀO2ꢀꢀꢀꢀꢀ.C1_dꢀꢀꢀꢀꢀꢀꢀ3.204(2)ꢀꢀꢀꢀꢀꢀO4ꢀꢀꢀꢀꢀ.H13A_aꢀꢀꢀꢀꢀꢀꢀ2.3300ꢀ
ꢀꢀꢀꢀꢀꢀꢀO2ꢀꢀꢀꢀꢀ.C2_dꢀꢀꢀꢀꢀꢀꢀ3.369(2)ꢀꢀꢀꢀꢀꢀO4ꢀꢀꢀꢀꢀ.H9A_fꢀꢀꢀꢀꢀꢀꢀꢀ2.5900ꢀ
ꢀꢀꢀꢀꢀꢀꢀO2ꢀꢀꢀꢀꢀ.C8_dꢀꢀꢀꢀꢀꢀꢀ3.238(2)ꢀꢀꢀꢀꢀꢀO5ꢀꢀꢀꢀꢀ.H4ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.3500ꢀ
ꢀꢀꢀꢀꢀꢀꢀO2ꢀꢀꢀꢀꢀ.C9_dꢀꢀꢀꢀꢀꢀꢀ3.312(3)ꢀꢀꢀꢀꢀꢀO6ꢀꢀꢀꢀꢀ.H11A_gꢀꢀꢀꢀꢀꢀꢀ2.5500ꢀ
ꢀꢀꢀꢀꢀꢀꢀO3ꢀꢀꢀꢀꢀ.O6ꢀꢀꢀꢀꢀꢀꢀꢀꢀ3.020(2)ꢀꢀꢀꢀꢀꢀ O6ꢀꢀꢀꢀꢀ.H13A_aꢀꢀꢀꢀꢀꢀꢀ2.7600ꢀ
ꢀꢀꢀꢀꢀꢀꢀO3ꢀꢀꢀꢀꢀ.C9_eꢀꢀꢀꢀꢀꢀꢀ3.330(3)ꢀꢀꢀꢀꢀꢀ O7ꢀꢀꢀꢀꢀ.H11C_cꢀꢀꢀꢀꢀꢀꢀ2.8200ꢀ
ꢀꢀꢀꢀꢀꢀꢀO4ꢀꢀꢀꢀꢀ.O1ꢀꢀꢀꢀꢀꢀꢀꢀꢀ3.013(2)ꢀꢀꢀꢀꢀꢀ O7ꢀꢀꢀꢀꢀ.H11B_hꢀꢀꢀꢀꢀꢀꢀ2.6800ꢀ
ꢀꢀꢀꢀꢀꢀꢀO4ꢀꢀꢀꢀꢀ.C13_aꢀꢀꢀꢀꢀꢀ3.265(3)ꢀꢀꢀꢀꢀ ꢀO 8ꢀꢀꢀꢀꢀ.H4_hꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.6500ꢀ
ꢀꢀꢀꢀꢀꢀꢀO4ꢀꢀꢀꢀꢀ.I1ꢀꢀꢀꢀꢀꢀꢀ2.9166(15)ꢀꢀꢀꢀꢀꢀ O8ꢀꢀꢀꢀꢀ.H5_hꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.7600ꢀ
ꢀꢀꢀꢀꢀꢀꢀO5ꢀꢀꢀꢀꢀ.O8ꢀꢀꢀꢀꢀꢀꢀ2.9693(19)ꢀꢀꢀꢀꢀꢀC1ꢀꢀꢀꢀꢀ.O2_dꢀꢀꢀꢀꢀꢀꢀ3.204(2)ꢀ
ꢀꢀꢀꢀꢀꢀꢀO6ꢀꢀꢀꢀꢀ.C8ꢀꢀꢀꢀꢀꢀꢀꢀꢀ3.288(2)ꢀꢀꢀꢀꢀꢀ C1ꢀꢀꢀꢀꢀ.C1_dꢀꢀꢀꢀꢀꢀꢀ3.466(3)ꢀ
ꢀꢀꢀꢀꢀꢀꢀO6ꢀꢀꢀꢀꢀ.O3ꢀꢀꢀꢀꢀꢀꢀꢀꢀ3.020(2)ꢀꢀꢀꢀꢀꢀ C2ꢀꢀꢀꢀꢀ.O2_dꢀꢀꢀꢀꢀꢀꢀ3.369(2)ꢀ
ꢀꢀꢀꢀꢀꢀꢀO6ꢀꢀꢀꢀꢀ.C12_aꢀꢀꢀꢀꢀꢀ3.223(2)ꢀꢀꢀꢀꢀ ꢀC 4ꢀꢀꢀꢀꢀ.O8_hꢀꢀꢀꢀꢀꢀꢀ3.282(2)ꢀ
ꢀꢀꢀꢀꢀꢀꢀO6ꢀꢀꢀꢀꢀ.C13_aꢀꢀꢀꢀꢀꢀ3.173(3)ꢀꢀꢀꢀꢀ ꢀC 4ꢀꢀꢀꢀꢀ.C9_eꢀꢀꢀꢀꢀꢀꢀ3.531(3)ꢀ
ꢀꢀꢀꢀꢀꢀꢀO6ꢀꢀꢀꢀꢀ.I1ꢀꢀꢀꢀꢀꢀꢀ2.8060(16)ꢀꢀꢀꢀꢀꢀ C5ꢀꢀꢀꢀꢀ.O8_hꢀꢀꢀꢀꢀꢀꢀ3.344(3)ꢀ
ꢀꢀꢀꢀꢀꢀꢀO8ꢀꢀꢀꢀꢀ.O8_aꢀꢀꢀꢀꢀꢀꢀ2.900(2)ꢀꢀꢀꢀꢀꢀC6ꢀꢀꢀꢀꢀ.C6_iꢀꢀꢀꢀꢀꢀꢀ3.517(3)ꢀ
ꢀꢀꢀꢀꢀꢀꢀO8ꢀꢀꢀꢀꢀ.C10ꢀꢀꢀꢀꢀꢀꢀꢀ3.159(2)ꢀꢀꢀꢀꢀꢀ C7ꢀꢀꢀꢀꢀ.C13_jꢀꢀꢀꢀꢀꢀ3.429(3)ꢀ
ꢀꢀꢀꢀꢀꢀꢀO8ꢀꢀꢀꢀꢀ.I1_aꢀꢀꢀꢀꢀ3.2635(15)ꢀꢀꢀꢀꢀ ꢀC 8ꢀꢀꢀꢀꢀ.O2_dꢀꢀꢀꢀꢀꢀꢀ3.238(2)ꢀ
ꢀꢀꢀꢀꢀꢀꢀO8ꢀꢀꢀꢀꢀ.O5ꢀꢀꢀꢀꢀꢀꢀ2.9693(19)ꢀꢀꢀꢀꢀꢀC8ꢀꢀꢀꢀꢀ.O6ꢀꢀꢀꢀꢀꢀꢀꢀꢀ3.288(2)ꢀ
ꢀꢀꢀꢀꢀꢀꢀO8ꢀꢀꢀꢀꢀ.C4_hꢀꢀꢀꢀꢀꢀꢀ3.282(2)ꢀꢀꢀꢀꢀꢀC9ꢀꢀꢀꢀꢀ.C4_eꢀꢀꢀꢀꢀꢀꢀ3.531(3)ꢀ
S1ꢀ5ꢀ

ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀ
ꢀꢀꢀꢀꢀꢀꢀO8ꢀꢀꢀꢀꢀ.C5_hꢀꢀꢀꢀꢀꢀꢀ3.344(3)ꢀꢀꢀꢀꢀꢀC9ꢀꢀꢀꢀꢀ.O3_eꢀꢀꢀꢀꢀꢀꢀ3.330(3)ꢀ
ꢀꢀꢀꢀꢀꢀꢀO8ꢀꢀꢀꢀꢀ.I1ꢀꢀꢀꢀꢀꢀꢀ3.0140(14)ꢀꢀꢀꢀꢀꢀ C9ꢀꢀꢀꢀꢀ.O2_dꢀꢀꢀꢀꢀꢀꢀ3.312(3)ꢀ
ꢀꢀꢀꢀꢀꢀꢀO1ꢀꢀꢀꢀꢀ.H5_bꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.7100ꢀꢀꢀꢀꢀꢀ C10ꢀꢀꢀꢀ.O8ꢀꢀꢀꢀꢀꢀꢀꢀꢀ3.159(2)ꢀ
ꢀꢀꢀꢀꢀꢀꢀC12ꢀꢀꢀꢀ.O6_aꢀꢀꢀꢀꢀꢀꢀ3.223(2)ꢀꢀꢀꢀꢀ ꢀH 6ꢀꢀꢀꢀꢀ.H9B_nꢀꢀꢀꢀꢀꢀꢀꢀ2.4500ꢀ
ꢀꢀꢀꢀꢀꢀꢀC13ꢀꢀꢀꢀ.C7_jꢀꢀꢀꢀꢀꢀꢀ3.429(3)ꢀꢀꢀꢀꢀꢀ H7ꢀꢀꢀꢀꢀ.O2ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.7100ꢀ
ꢀꢀꢀꢀꢀꢀꢀC13ꢀꢀꢀꢀ.O6_aꢀꢀꢀꢀꢀꢀꢀ3.173(3)ꢀꢀꢀꢀꢀ ꢀH 7ꢀꢀꢀꢀꢀ.O4_dꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.7900ꢀ
ꢀꢀꢀꢀꢀꢀꢀC13ꢀꢀꢀꢀ.O4_aꢀꢀꢀꢀꢀꢀꢀ3.265(3)ꢀꢀꢀꢀꢀ ꢀH 9Aꢀꢀꢀꢀ.O4_fꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.5900ꢀ
ꢀꢀꢀꢀꢀꢀꢀC4ꢀꢀꢀꢀꢀ.H11B_hꢀꢀꢀꢀꢀꢀꢀ3.0700ꢀꢀꢀꢀꢀꢀ
H9Bꢀꢀꢀꢀ.H6_kꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.4500ꢀ
ꢀꢀꢀꢀꢀꢀꢀC7ꢀꢀꢀꢀꢀ.H13B_jꢀꢀꢀꢀꢀꢀꢀ3.1000ꢀꢀꢀꢀꢀꢀH9Cꢀꢀꢀꢀ.O2_dꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.5800ꢀ
ꢀꢀꢀꢀꢀꢀꢀC7ꢀꢀꢀꢀꢀ.H13A_jꢀꢀꢀꢀꢀꢀꢀ3.0900ꢀꢀꢀꢀꢀꢀH9Cꢀꢀꢀꢀ.O3_eꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.8000ꢀ
ꢀꢀꢀꢀꢀꢀꢀC9ꢀꢀꢀꢀꢀ.H6_kꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.9800ꢀꢀꢀꢀꢀꢀ H11Aꢀꢀꢀ.O6_gꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.5500ꢀ
ꢀꢀꢀꢀꢀꢀꢀC11ꢀꢀꢀꢀ.H13B_lꢀꢀꢀꢀꢀꢀꢀ2.9400ꢀꢀꢀꢀꢀꢀ
H11Bꢀꢀꢀ.O7_hꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.6800ꢀ
ꢀꢀꢀꢀꢀꢀꢀC12ꢀꢀꢀꢀ.H4_hꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.7800ꢀꢀꢀꢀꢀꢀH11Bꢀꢀꢀ.C4_hꢀꢀꢀꢀꢀꢀꢀꢀꢀ3.0700ꢀ
ꢀꢀꢀꢀꢀꢀꢀC13ꢀꢀꢀꢀ.H4_hꢀꢀꢀꢀꢀꢀꢀꢀꢀ3.0500ꢀꢀꢀꢀꢀꢀH11Cꢀꢀꢀ.O1_lꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.8700ꢀ
ꢀꢀꢀꢀꢀꢀꢀH4ꢀꢀꢀꢀꢀ.O5ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.3500ꢀꢀꢀꢀꢀꢀ H11Cꢀꢀꢀ.O7_lꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.8200ꢀ
ꢀꢀꢀꢀꢀꢀꢀH4ꢀꢀꢀꢀꢀ.O8_hꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.6500ꢀꢀꢀꢀꢀꢀ H13Aꢀꢀꢀ.O4_aꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.3300ꢀ
ꢀꢀꢀꢀꢀꢀꢀH4ꢀꢀꢀꢀꢀ.C12_hꢀꢀꢀꢀꢀꢀꢀꢀ2.7800ꢀꢀꢀꢀꢀꢀH13Aꢀꢀꢀ.O6_aꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.7600ꢀ
ꢀꢀꢀꢀꢀꢀꢀH4ꢀꢀꢀꢀꢀ.C13_hꢀꢀꢀꢀꢀꢀꢀꢀ3.0500ꢀꢀꢀꢀꢀꢀH13Aꢀꢀꢀ.C7_jꢀꢀꢀꢀꢀꢀꢀꢀꢀ3.0900ꢀ
ꢀꢀꢀꢀꢀꢀꢀH4ꢀꢀꢀꢀꢀ.H13C_hꢀꢀꢀꢀꢀꢀꢀ2.5700ꢀꢀꢀꢀꢀꢀ
H13Bꢀꢀꢀ.C11_cꢀꢀꢀꢀꢀꢀꢀꢀ2.9400ꢀ
ꢀꢀꢀꢀꢀꢀꢀH5ꢀꢀꢀꢀꢀ.O1_mꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.7100ꢀꢀꢀꢀꢀꢀH13Bꢀꢀꢀ.C7_jꢀꢀꢀꢀꢀꢀꢀꢀꢀ3.1000ꢀ
ꢀꢀꢀꢀꢀꢀꢀH5ꢀꢀꢀꢀꢀ.O8_hꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.7600ꢀꢀꢀꢀꢀꢀ H13Cꢀꢀꢀ.H4_hꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.5700ꢀ
ꢀꢀꢀꢀꢀꢀꢀH6ꢀꢀꢀꢀꢀ.C9_nꢀꢀꢀꢀꢀꢀꢀꢀꢀ2.9800ꢀ
S1ꢀ6ꢀ

ꢀ
TableꢀS9ꢀ-ꢀHydrogenꢀBondsꢀ(Angstrom,ꢀDeg)ꢀ
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ꢀ
ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀfor:ꢀqo007ꢀꢀꢀꢀꢀPꢀ-1ꢀꢀꢀꢀꢀꢀꢀꢀꢀRꢀ=ꢀ0.02ꢀꢀꢀꢀꢀꢀ
ꢀ
C9ꢀꢀꢀ--ꢀH9Aꢀꢀ..ꢀO4ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.9800ꢀꢀꢀꢀꢀ2.5900ꢀꢀꢀ3.510(3)ꢀꢀꢀꢀꢀ157.00ꢀꢀꢀ2_666ꢀ
C9ꢀꢀꢀ--ꢀH9Cꢀꢀ..ꢀO2ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.9800ꢀꢀꢀꢀꢀ2.5800ꢀꢀꢀ3.312(3)ꢀꢀꢀꢀꢀ131.00ꢀꢀꢀ2_776ꢀ
C11ꢀꢀ--ꢀH11Aꢀ..ꢀO6ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.9800ꢀꢀꢀꢀꢀ2.5500ꢀꢀꢀ3.470(3)ꢀꢀꢀꢀꢀ157.00ꢀꢀꢀ2_565ꢀ
C13ꢀꢀ--ꢀH13Aꢀ..ꢀO4ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ0.9800ꢀꢀꢀꢀꢀ2.3300ꢀꢀꢀ3.265(3)ꢀꢀꢀꢀꢀ159.00ꢀꢀꢀ2_665ꢀ
ꢀ
TranslationꢀofꢀSymmetryꢀCodeꢀtoꢀEquiv.Posꢀ
ꢀ
ꢀ
ꢀ
ꢀ
aꢀ=[ꢀꢀ2665.00ꢀ]ꢀꢀ=ꢀ1-x,1-y,-zꢀ
bꢀ=[ꢀꢀ1545.00ꢀ]ꢀꢀ=ꢀx,-1+y,zꢀ
cꢀ=[ꢀꢀ1655.00ꢀ]ꢀꢀ=ꢀ1+x,y,zꢀ
dꢀ=[ꢀꢀ2776.00ꢀ]ꢀꢀ=ꢀ2-x,2-y,1-zꢀ
eꢀ=[ꢀꢀ2676.00ꢀ]ꢀꢀ=ꢀ1-x,2-y,1-zꢀ
fꢀ=[ꢀꢀ2666.00ꢀ]ꢀꢀ=ꢀ1-x,1-y,1-zꢀ
gꢀ=[ꢀꢀ2565.00ꢀ]ꢀꢀ=ꢀ-x,1-y,-zꢀ
hꢀ=[ꢀꢀ2675.00ꢀ]ꢀꢀ=ꢀ1-x,2-y,-zꢀ
iꢀ=[ꢀꢀ2786.00ꢀ]ꢀꢀ=ꢀ2-x,3-y,1-zꢀ
jꢀ=[ꢀꢀ2775.00ꢀ]ꢀꢀ=ꢀ2-x,2-y,-zꢀ
kꢀ=[ꢀꢀ1445.00ꢀ]ꢀꢀ=ꢀ-1+x,-1+y,zꢀ
lꢀ=[ꢀꢀ1455.00ꢀ]ꢀꢀ=ꢀ-1+x,y,zꢀ
mꢀ=[ꢀꢀ1565.00ꢀ]ꢀꢀ=ꢀx,1+y,zꢀ
nꢀ=[ꢀꢀ1665.00ꢀ]ꢀꢀ=ꢀ1+x,1+y,zꢀ
ꢀ
ꢀ
S1ꢀ7ꢀ

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ꢀ
ꢀ
ꢀ
S1ꢀ8ꢀ