High-resolution synchrotron data collection for charge-density work at 100 and 20 K

Luger, P.; Messerschmidt, M.; Scheins, S.; Wagner, A.

doi:10.1107/S0108767304014825

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High-resolution synchrotron data collection for charge-density work at 100 and 20 K

P. Luger, M. Messerschmidt, S. Scheins and A. Wagner

For the measurement of very accurate high-resolution X-ray data for charge-density work, synchrotron beamlines provide a bright radiation source of outstanding properties. Most important are the very high primary intensity and the possibility of choosing hard radiation with λ ≈ 0.5 Å or even shorter. This together with area detection and a stable low-temperature device means that accurate and large data sets can be measured in a short time. A number of data collections are reported, which were carried out at the beamlines F1 and D3 of Hasylab (DESY, Hamburg) first at 100 K and later at 15–20 K, demonstrating the quality of the measured intensities. A low temperature of around 20 K was obtained at beamline D3 with a double-stage closed-cycle helium cryostat where the standard beryllium cylinder of the vacuum chamber was replaced by a 0.1 mm Kapton film. Comparison of different data sets measured for a strychnine crystal demonstrated how I

σ ratios favorably improve if synchrotron radiation at a low temperature of 15 K was used. Synchrotron-based studies on several biologically active compounds are briefly summarized and a synchrotron experiment of an otherwise not sufficiently diffracting crystal of a tetraphenyl barbaralane derivative is described in detail. Atomic volumes and charges of a highly substituted C₆₀ fullerene are reported derived from a synchrotron data set of more than 350000 reflections.

Keywords: synchrotron radiation; charge density.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S0108767304014825/xc5002sup1.cif Contains datablock BARB
	Structure factor file (CIF format) https://doi.org/10.1107/S0108767304014825/xc5002Isup2.hkl Contains datablock I

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT (Siemens, 1996); program(s) used to refine structure: Koritsanszky et al., (1995); molecular graphics: Koritsanszky et al., (1995); software used to prepare material for publication: Koritsanszky et al., (1995).

Figures top

(I) top

Crystal data top

C₃₃H₂₆	F(000) = 1792
M_r = 422.54	D_x = 1.205 Mg m⁻³
Monoclinic, C2/c	Synchrotron radiation, λ = 0.56 Å
Hall symbol: -C 2yc	Cell parameters from 18180 reflections
a = 26.232 (5) Å	θ = 9.8–61.4°
b = 10.399 (2) Å	µ = 0.04 mm⁻¹
c = 19.618 (4) Å	T = 110 K
β = 119.45 (3)°	Prism, orange
V = 4659 (2) Å³	0.4 × 0.3 × 0.2 mm
Z = 8

Data collection top

Bruker SMART 1000 CCD Detector at DESY HASYLAB beamline F1 on kappa-axis diffractometer	R_int = 0.03
ω and ϕ scans	θ_max = 40.5°
62291 measured reflections	h = −59→60
27038 independent reflections	k = −16→24
17873 reflections with I > 3 σ(I)	l = −44→24

Refinement top

Refinement on F	H atoms treated by a mixture of independent and constrained refinement
R[F² > 2σ(F²)] = 0.032	Weighting scheme based on measured s.u.'s
wR(F²) = 0.046	(Δ/σ)_max = 0.003
S = 1.86	Δρ_max = 0.31 e Å⁻³
19554 reflections	Δρ_min = −0.37 e Å⁻³
584 parameters

Crystal data top

C₃₃H₂₆	V = 4659 (2) Å³
M_r = 422.54	Z = 8
Monoclinic, C2/c	Synchrotron radiation, λ = 0.56 Å
a = 26.232 (5) Å	µ = 0.04 mm⁻¹
b = 10.399 (2) Å	T = 110 K
c = 19.618 (4) Å	0.4 × 0.3 × 0.2 mm
β = 119.45 (3)°

Data collection top

Bruker SMART 1000 CCD Detector at DESY HASYLAB beamline F1 on kappa-axis diffractometer	17873 reflections with I > 3 σ(I)
62291 measured reflections	R_int = 0.03
27038 independent reflections

Refinement top

R[F² > 2σ(F²)] = 0.032	584 parameters
wR(F²) = 0.046	H atoms treated by a mixture of independent and constrained refinement
S = 1.86	Δρ_max = 0.31 e Å⁻³
19554 reflections	Δρ_min = −0.37 e Å⁻³

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
C(1)	0.21277 (1)	0.80011 (3)	0.13314 (2)	0.022
C(2)	0.18129 (1)	0.70648 (3)	0.15790 (2)	0.021
C(3)	0.20964 (1)	0.67505 (3)	0.24147 (2)	0.021
C(4)	0.26689 (1)	0.69715 (3)	0.29230 (2)	0.021
C(5)	0.30386 (1)	0.74984 (3)	0.25864 (2)	0.024
C(6)	0.31562 (1)	0.63599 (4)	0.22000 (2)	0.024
C(7)	0.27106 (1)	0.59627 (3)	0.15079 (2)	0.023
C(8)	0.21496 (1)	0.66391 (3)	0.10917 (2)	0.022
C(9)	0.26902 (2)	0.85433 (4)	0.19787 (2)	0.026
C(10)	0.11619 (1)	0.69444 (3)	0.11397 (2)	0.021
C(11)	0.08928 (1)	0.58831 (3)	0.12711 (2)	0.027
C(12)	0.02863 (1)	0.57666 (3)	0.08928 (2)	0.031
C(13)	−0.00646 (1)	0.67036 (4)	0.03612 (2)	0.029
C(14)	0.01967 (1)	0.77480 (4)	0.02158 (2)	0.027
C(15)	0.08038 (1)	0.78702 (3)	0.06031 (2)	0.024
C(16)	0.29382 (1)	0.66145 (2)	0.37572 (2)	0.020
C(17)	0.35394 (1)	0.63653 (3)	0.42031 (2)	0.022
C(18)	0.37903 (1)	0.59735 (3)	0.49808 (2)	0.023
C(19)	0.34472 (1)	0.58261 (3)	0.53358 (2)	0.026
C(20)	0.28496 (1)	0.60902 (4)	0.49023 (2)	0.030
C(21)	0.26001 (1)	0.64833 (3)	0.41274 (2)	0.026
C(22)	0.37176	0.56094	0.25410	0.021	0.5000
C(23)	0.42476	0.62599	0.29655	0.025	0.5000
C(24)	0.47805	0.56100	0.32718	0.032	0.5000
C(25)	0.47897	0.42914	0.31604	0.033	0.5000
C(26)	0.42669	0.36290	0.27523	0.032	0.5000
C(27)	0.37370	0.42779	0.24438	0.025	0.5000
C(28)	0.17642 (1)	0.62218 (3)	0.02652 (2)	0.022
C(29)	0.15749 (1)	0.49441 (3)	0.01020 (2)	0.028
C(30)	0.12334 (1)	0.45211 (4)	−0.06664 (2)	0.034
C(31)	0.10694 (2)	0.53777 (4)	−0.12854 (2)	0.037
C(32)	0.12555 (2)	0.66506 (4)	−0.11284 (2)	0.038
C(33)	0.16037 (1)	0.70649 (3)	−0.03590 (2)	0.031
C(40)	0.37401	0.58163	0.25976	0.029	0.5000
C(41)	0.42559	0.65504	0.29900	0.039	0.5000
C(42)	0.48025	0.59698	0.32802	0.055	0.5000
C(43)	0.48452	0.46480	0.31911	0.058	0.5000
C(44)	0.43365	0.39079	0.28183	0.056	0.5000
C(45)	0.37920	0.44874	0.25334	0.039	0.5000
H(1)	0.18604	0.86514	0.08600	0.042
H(3)	0.18223	0.62938	0.26122	0.034
H(5)	0.34349	0.79174	0.30484	0.040
H(7)	0.27700	0.51447	0.12147	0.043
H(9A)	0.25875	0.93019	0.22680	0.041
H(9B)	0.29535	0.89055	0.17367	0.045
H(11)	0.11642	0.51522	0.16803	0.054
H(12)	0.00892	0.49439	0.10095	0.055
H(13)	−0.05359	0.66183	0.00598	0.052
H(14)	−0.00604	0.85001	−0.01882	0.051
H(15)	0.09985	0.86928	0.04828	0.048
H(17)	0.38104	0.64434	0.39321	0.043
H(18)	0.42545	0.57749	0.52919	0.049
H(19)	0.36412	0.55269	0.59399	0.048
H(20)	0.25702	0.59887	0.51601	0.054
H(21)	0.21383	0.67064	0.38051	0.050
H(23)	0.42473	0.72862	0.30636	0.032	0.5000
H(24)	0.51874	0.61242	0.36023	0.035	0.5000
H(25)	0.52050	0.37866	0.33824	0.030	0.5000
H(26)	0.42674	0.26101	0.26691	0.035	0.5000
H(27)	0.33319	0.37615	0.21298	0.032	0.5000
H(29)	0.17003	0.42824	0.05832	0.052
H(30)	0.11005	0.35235	−0.07636	0.057
H(31)	0.08053	0.50600	−0.18834	0.061
H(32)	0.11508	0.73370	−0.15926	0.068
H(33)	0.17516	0.80515	−0.02429	0.058
H(41)	0.42256	0.75730	0.30587	0.036	0.5000
H(42)	0.51966	0.65327	0.35738	0.034	0.5000
H(43)	0.52690	0.42147	0.34196	0.035	0.5000
H(44)	0.43747	0.28600	0.27531	0.030	0.5000
H(45)	0.34016	0.38919	0.22608	0.036	0.5000

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C(1)	0.01751 (8)	0.01871 (9)	0.02317 (11)	0.00086 (8)	0.00776 (8)	0.00751 (8)
C(2)	0.01470 (8)	0.01933 (9)	0.02157 (10)	0.00122 (7)	0.00718 (8)	0.00616 (8)
C(3)	0.01528 (8)	0.02033 (9)	0.02143 (10)	0.00061 (7)	0.00773 (7)	0.00588 (8)
C(4)	0.01591 (9)	0.02051 (10)	0.02037 (11)	−0.00063 (8)	0.00742 (8)	0.00536 (9)
C(5)	0.01629 (8)	0.02431 (11)	0.02307 (11)	−0.00219 (8)	0.00724 (9)	0.00754 (9)
C(6)	0.01473 (9)	0.02786 (12)	0.02274 (12)	0.00278 (9)	0.00865 (9)	0.00984 (10)
C(7)	0.01576 (8)	0.02394 (10)	0.02378 (11)	0.00398 (8)	0.00930 (8)	0.00802 (9)
C(8)	0.01557 (8)	0.01978 (9)	0.02260 (11)	0.00219 (8)	0.00803 (8)	0.00661 (8)
C(9)	0.0202 (1)	0.0208 (1)	0.0263 (1)	−0.0028 (1)	0.0084 (1)	0.0072 (1)
C(10)	0.01481 (8)	0.02037 (9)	0.02111 (10)	0.00159 (6)	0.00723 (7)	0.00410 (8)
C(11)	0.01740 (9)	0.02234 (10)	0.03268 (13)	−0.00077 (8)	0.00941 (8)	0.00522 (10)
C(12)	0.01828 (9)	0.02795 (12)	0.03548 (15)	−0.00377 (9)	0.01033 (10)	0.00065 (11)
C(13)	0.01577 (9)	0.03515 (15)	0.02640 (12)	−0.00063 (9)	0.00693 (8)	−0.00155 (12)
C(14)	0.01640 (8)	0.03547 (14)	0.02047 (10)	0.00492 (9)	0.00629 (7)	0.00467 (10)
C(15)	0.01657 (8)	0.02683 (11)	0.02033 (10)	0.00410 (8)	0.00746 (7)	0.00632 (8)
C(16)	0.01709 (8)	0.01847 (8)	0.01909 (10)	0.00019 (6)	0.00826 (7)	0.00203 (7)
C(17)	0.01670 (8)	0.02572 (10)	0.01726 (9)	−0.00067 (7)	0.00693 (7)	0.00123 (8)
C(18)	0.01976 (9)	0.02722 (11)	0.01599 (9)	−0.00048 (8)	0.00654 (7)	−0.00022 (8)
C(19)	0.0257 (1)	0.0293 (1)	0.0174 (1)	−0.0008 (1)	0.0103 (1)	−0.0004 (1)
C(20)	0.0258 (1)	0.0350 (1)	0.0227 (1)	0.0013 (1)	0.0147 (1)	0.0019 (1)
C(21)	0.02048 (9)	0.02766 (11)	0.02310 (11)	0.00238 (8)	0.01215 (8)	0.00257 (9)
C(22)	0.0160	0.0242	0.0182	0.0035	0.0092	0.0050
C(23)	0.0151	0.0338	0.0193	0.0015	0.0072	0.0021
C(24)	0.0164	0.0514	0.0210	0.0067	0.0079	0.0039
C(25)	0.0226	0.0498	0.0215	0.0151	0.0122	0.0096
C(26)	0.0280	0.0341	0.0268	0.0151	0.0167	0.0116
C(27)	0.0214	0.0242	0.0230	0.0067	0.0127	0.0071
C(28)	0.01723 (8)	0.02156 (9)	0.02228 (11)	0.00181 (7)	0.00955 (8)	0.00587 (8)
C(29)	0.0237 (1)	0.0233 (1)	0.0279 (1)	−0.0011 (1)	0.0114 (1)	0.0042 (1)
C(30)	0.0290 (1)	0.0315 (1)	0.0315 (2)	−0.0059 (1)	0.0150 (1)	−0.0025 (1)
C(31)	0.0329 (1)	0.0426 (2)	0.0255 (1)	−0.0050 (1)	0.0145 (1)	−0.0017 (1)
C(32)	0.0412 (2)	0.0389 (2)	0.0225 (1)	−0.0013 (1)	0.0151 (1)	0.0059 (1)
C(33)	0.0331 (1)	0.0271 (1)	0.0231 (1)	−0.0002 (1)	0.0141 (1)	0.0070 (1)
C(40)	0.0156	0.0464	0.0195	0.0091	0.0099	0.0146
C(41)	0.0154	0.0764	0.0183	−0.0024	0.0069	0.0031
C(42)	0.0148	0.1266	0.0174	0.0085	0.0063	0.0035
C(43)	0.0259	0.1248	0.0185	0.0369	0.0123	0.0217
C(44)	0.0422	0.0815	0.0367	0.0423	0.0279	0.0344
C(45)	0.0321	0.0478	0.0324	0.0233	0.0221	0.0215

Geometric parameters (Å, º) top

C(1)—C(2)	1.5035 (4)	C(17)—C(18)	1.3927 (4)
C(1)—C(8)	1.5023 (4)	C(18)—C(19)	1.3911 (4)
C(1)—C(9)	1.5049 (5)	C(19)—C(20)	1.3947 (4)
C(2)—C(3)	1.4658 (4)	C(20)—C(21)	1.3885 (4)
C(2)—C(8)	1.6495 (5)	C(22)—C(23)	1.3947
C(2)—C(10)	1.4924 (4)	C(22)—C(27)	1.4019
C(3)—C(4)	1.3529 (4)	C(23)—C(24)	1.3951
C(4)—C(5)	1.5186 (4)	C(24)—C(25)	1.3906
C(4)—C(16)	1.4760 (4)	C(24)—C(41)	1.5517
C(5)—C(6)	1.5170 (5)	C(25)—C(26)	1.3844
C(5)—C(9)	1.5381 (5)	C(26)—C(27)	1.3879
C(6)—C(7)	1.3491 (5)	C(28)—C(29)	1.3993 (4)
C(6)—C(22)	1.5022 (3)	C(28)—C(33)	1.3923 (4)
C(6)—C(40)	1.4487 (3)	C(29)—C(30)	1.3930 (5)
C(7)—C(8)	1.4646 (4)	C(30)—C(31)	1.3926 (6)
C(8)—C(28)	1.4925 (4)	C(31)—C(32)	1.3918 (6)
C(10)—C(11)	1.4006 (4)	C(32)—C(33)	1.3937 (5)
C(10)—C(15)	1.3946 (4)	C(40)—C(41)	1.4078
C(11)—C(12)	1.3912 (4)	C(40)—C(45)	1.4004
C(12)—C(13)	1.3930 (5)	C(41)—C(42)	1.3936
C(13)—C(14)	1.3868 (5)	C(42)—C(43)	1.3970
C(14)—C(15)	1.3927 (4)	C(43)—C(44)	1.3957
C(16)—C(17)	1.4010 (3)	C(44)—C(45)	1.3894
C(16)—C(21)	1.4022 (4)	H(9A)—H(9B)	1.7785

C(2)—C(1)—C(8)	66.57 (2)	C(23)—C(24)—H(42)	105.50
C(2)—C(1)—C(9)	115.87 (3)	C(25)—C(24)—C(41)	130.26
C(8)—C(1)—C(9)	116.41 (3)	C(25)—C(24)—H(42)	134.13
C(1)—C(2)—C(3)	116.65 (2)	C(41)—C(24)—H(42)	95.30
C(1)—C(2)—C(8)	56.682 (18)	C(24)—C(25)—C(26)	119.52
C(1)—C(2)—C(10)	121.47 (2)	C(24)—C(25)—H(44)	147.04
C(3)—C(2)—C(8)	117.81 (2)	C(26)—C(25)—C(42)	121.28
C(3)—C(2)—C(10)	115.75 (2)	C(42)—C(25)—H(44)	148.74
C(8)—C(2)—C(10)	115.44 (2)	C(25)—C(26)—C(27)	120.35
C(2)—C(3)—C(4)	123.74 (3)	C(25)—C(26)—C(45)	109.59
C(3)—C(4)—C(5)	117.10 (3)	C(27)—C(26)—C(43)	111.81
C(3)—C(4)—C(16)	121.82 (3)	C(43)—C(26)—C(45)	101.18
C(5)—C(4)—C(16)	120.87 (2)	C(22)—C(27)—C(26)	121.08
C(4)—C(5)—C(6)	105.43 (3)	C(22)—C(27)—C(44)	107.55
C(4)—C(5)—C(9)	109.19 (2)	C(26)—C(27)—C(40)	118.97
C(6)—C(5)—C(9)	110.70 (3)	C(40)—C(27)—C(44)	105.46
C(5)—C(6)—C(7)	116.96 (3)	C(8)—C(28)—C(29)	119.95 (3)
C(5)—C(6)—C(22)	125.36 (3)	C(8)—C(28)—C(33)	121.52 (3)
C(5)—C(6)—C(40)	117.16 (3)	C(29)—C(28)—C(33)	118.48 (3)
C(7)—C(6)—C(22)	117.63 (3)	C(28)—C(29)—C(30)	120.96 (3)
C(7)—C(6)—C(40)	125.87 (3)	C(29)—C(30)—C(31)	120.01 (4)
C(6)—C(7)—C(8)	123.36 (3)	C(30)—C(31)—C(32)	119.40 (4)
C(1)—C(8)—C(2)	56.751 (18)	C(31)—C(32)—C(33)	120.36 (4)
C(1)—C(8)—C(7)	117.44 (3)	C(28)—C(33)—C(32)	120.77 (3)
C(1)—C(8)—C(28)	120.29 (2)	C(6)—C(40)—C(23)	135.323 (15)
C(2)—C(8)—C(7)	118.91 (2)	C(6)—C(40)—C(27)	112.096 (15)
C(2)—C(8)—C(28)	115.97 (2)	C(6)—C(40)—C(41)	124.074 (15)
C(7)—C(8)—C(28)	115.11 (3)	C(6)—C(40)—C(45)	117.414 (15)
C(1)—C(9)—C(5)	110.60 (3)	C(23)—C(40)—C(27)	112.14
C(2)—C(10)—C(11)	119.80 (2)	C(23)—C(40)—C(45)	107.05
C(2)—C(10)—C(15)	122.20 (2)	C(27)—C(40)—C(41)	123.39
C(11)—C(10)—C(15)	118.00 (3)	C(41)—C(40)—C(45)	118.33
C(10)—C(11)—C(12)	121.20 (3)	C(22)—C(41)—C(24)	101.59
C(11)—C(12)—C(13)	120.00 (3)	C(22)—C(41)—C(42)	114.63
C(12)—C(13)—C(14)	119.36 (3)	C(24)—C(41)—C(40)	107.38
C(13)—C(14)—C(15)	120.50 (3)	C(40)—C(41)—C(42)	120.51
C(10)—C(15)—C(14)	120.93 (3)	C(23)—C(42)—C(25)	102.84
C(4)—C(16)—C(17)	121.13 (2)	C(23)—C(42)—C(43)	107.89
C(4)—C(16)—C(21)	121.27 (2)	C(25)—C(42)—C(41)	115.28
C(17)—C(16)—C(21)	117.58 (3)	C(41)—C(42)—C(43)	120.32
C(16)—C(17)—C(18)	121.25 (3)	C(26)—C(43)—C(42)	124.82
C(17)—C(18)—C(19)	120.46 (3)	C(26)—C(43)—H(24)	154.65
C(18)—C(19)—C(20)	118.89 (3)	C(26)—C(43)—H(25)	93.51
C(19)—C(20)—C(21)	120.59 (3)	C(42)—C(43)—C(44)	119.56
C(16)—C(21)—C(20)	121.21 (3)	C(42)—C(43)—H(25)	141.45
C(6)—C(22)—C(23)	119.012 (14)	C(44)—C(43)—H(24)	149.47
C(6)—C(22)—C(27)	123.070 (14)	C(44)—C(43)—H(25)	98.76
C(6)—C(22)—C(41)	109.733 (14)	H(24)—C(43)—H(25)	110.88
C(23)—C(22)—C(27)	117.91	C(27)—C(44)—C(43)	130.59
C(27)—C(22)—C(41)	127.18	C(27)—C(44)—H(26)	99.15
C(22)—C(23)—C(24)	121.05	C(43)—C(44)—C(45)	120.04
C(22)—C(23)—C(42)	136.21	C(43)—C(44)—H(26)	130.18
C(22)—C(23)—H(41)	117.64	C(45)—C(44)—H(26)	109.79
C(24)—C(23)—C(40)	128.87	C(26)—C(45)—C(40)	134.78
C(24)—C(23)—H(41)	121.30	C(26)—C(45)—H(27)	103.40
C(40)—C(23)—C(42)	144.17	C(40)—C(45)—C(44)	121.20
C(40)—C(23)—H(41)	109.83	C(40)—C(45)—H(27)	121.46
C(42)—C(23)—H(41)	105.94	C(44)—C(45)—H(27)	116.93
C(23)—C(24)—C(25)	120.07

C(2)—C(1)—C(8)—C(2)	0.0 (1)	H(41)—C(23)—C(40)—C(45)	−179.1
C(8)—C(1)—C(2)—C(3)	107.2 (1)	H(41)—C(23)—C(42)—C(25)	178.4
C(2)—C(1)—C(8)—C(7)	−108.1 (1)	H(41)—C(23)—C(42)—C(41)	−1.5
C(8)—C(1)—C(2)—C(8)	0.0 (1)	H(41)—C(23)—C(42)—C(43)	−179.3
C(8)—C(1)—C(2)—C(10)	−101.6 (1)	C(23)—C(24)—C(25)—C(26)	−0.8
C(2)—C(1)—C(8)—C(28)	102.9 (1)	C(23)—C(24)—C(25)—C(42)	125.8
C(9)—C(1)—C(2)—C(3)	−2.0 (1)	C(23)—C(24)—C(25)—H(44)	−0.5
C(2)—C(1)—C(9)—C(5)	39.5 (1)	C(23)—C(24)—C(41)—C(22)	−2.5
C(9)—C(1)—C(2)—C(8)	−109.2 (1)	C(23)—C(24)—C(41)—C(40)	−0.6
C(9)—C(1)—C(2)—C(10)	149.3 (1)	C(23)—C(24)—C(41)—C(42)	−169.7
C(9)—C(1)—C(8)—C(2)	108.4 (1)	C(25)—C(24)—C(41)—C(22)	0.7
C(8)—C(1)—C(9)—C(5)	−35.9 (1)	C(41)—C(24)—C(25)—C(26)	−1.4
C(9)—C(1)—C(8)—C(7)	0.3 (1)	C(25)—C(24)—C(41)—C(40)	2.7
C(9)—C(1)—C(8)—C(28)	−148.7 (1)	C(41)—C(24)—C(25)—C(42)	125.1
C(1)—C(2)—C(3)—C(4)	−17.7 (1)	C(25)—C(24)—C(41)—C(42)	−166.4
C(1)—C(2)—C(8)—C(1)	0.0 (1)	C(41)—C(24)—C(25)—H(44)	−1.1
C(1)—C(2)—C(8)—C(7)	105.5 (1)	H(42)—C(24)—C(25)—C(26)	−173.4
C(1)—C(2)—C(8)—C(28)	−110.6 (1)	H(42)—C(24)—C(25)—C(42)	−46.8
C(1)—C(2)—C(10)—C(11)	165.6 (1)	H(42)—C(24)—C(25)—H(44)	−173.1
C(1)—C(2)—C(10)—C(15)	−15.4 (1)	H(42)—C(24)—C(41)—C(22)	174.9
C(3)—C(2)—C(8)—C(1)	−105.1 (1)	H(42)—C(24)—C(41)—C(40)	176.9
C(8)—C(2)—C(3)—C(4)	46.8 (1)	H(42)—C(24)—C(41)—C(42)	7.7
C(3)—C(2)—C(8)—C(7)	0.4 (1)	C(24)—C(25)—C(26)—C(27)	1.2
C(3)—C(2)—C(8)—C(28)	144.3 (1)	C(24)—C(25)—C(26)—C(43)	16.4
C(10)—C(2)—C(3)—C(4)	−170.6 (1)	C(24)—C(25)—C(26)—C(45)	−1.8
C(3)—C(2)—C(10)—C(11)	−42.9 (1)	C(24)—C(25)—C(42)—C(23)	−50.2
C(3)—C(2)—C(10)—C(15)	136.2 (1)	C(24)—C(25)—C(42)—C(41)	−50.2
C(10)—C(2)—C(8)—C(1)	112.3 (1)	C(24)—C(25)—C(42)—C(43)	152.5
C(10)—C(2)—C(8)—C(7)	−142.2 (1)	C(26)—C(25)—C(42)—C(23)	4.6
C(8)—C(2)—C(10)—C(11)	100.6 (1)	C(42)—C(25)—C(26)—C(27)	−1.7
C(8)—C(2)—C(10)—C(15)	−80.4 (1)	C(26)—C(25)—C(42)—C(41)	4.6
C(10)—C(2)—C(8)—C(28)	1.7 (1)	C(42)—C(25)—C(26)—C(43)	13.6
C(2)—C(3)—C(4)—C(5)	−3.9 (1)	C(26)—C(25)—C(42)—C(43)	−152.7
C(2)—C(3)—C(4)—C(16)	−178.7 (1)	C(42)—C(25)—C(26)—C(45)	−4.6
C(3)—C(4)—C(5)—C(6)	−76.7 (1)	H(44)—C(25)—C(26)—C(27)	−178.5
C(3)—C(4)—C(5)—C(9)	42.2 (1)	H(44)—C(25)—C(26)—C(43)	−163.2
C(3)—C(4)—C(16)—C(17)	154.6 (1)	H(44)—C(25)—C(26)—C(45)	178.6
C(3)—C(4)—C(16)—C(21)	−23.9 (1)	H(44)—C(25)—C(42)—C(23)	7.5
C(16)—C(4)—C(5)—C(6)	98.1 (1)	H(44)—C(25)—C(42)—C(41)	7.5
C(16)—C(4)—C(5)—C(9)	−142.9 (1)	H(44)—C(25)—C(42)—C(43)	−149.8
C(5)—C(4)—C(16)—C(17)	−20.0 (1)	C(25)—C(26)—C(27)—C(22)	−0.4
C(5)—C(4)—C(16)—C(21)	161.5 (1)	C(25)—C(26)—C(27)—C(40)	−2.3
C(4)—C(5)—C(6)—C(7)	75.4 (1)	C(25)—C(26)—C(27)—C(44)	1.2
C(4)—C(5)—C(6)—C(22)	−101.8 (1)	C(25)—C(26)—C(43)—C(42)	−162.0
C(4)—C(5)—C(6)—C(40)	−106.0 (1)	C(25)—C(26)—C(43)—C(44)	−162.4
C(4)—C(5)—C(9)—C(1)	−59.1 (1)	C(25)—C(26)—C(43)—H(24)	−150.8
C(6)—C(5)—C(9)—C(1)	56.6 (1)	C(25)—C(26)—C(43)—H(25)	13.6
C(9)—C(5)—C(6)—C(7)	−42.5 (1)	C(25)—C(26)—C(45)—C(40)	4.5
C(9)—C(5)—C(6)—C(22)	140.2 (1)	C(25)—C(26)—C(45)—C(44)	2.8
C(9)—C(5)—C(6)—C(40)	136.1 (1)	C(25)—C(26)—C(45)—H(27)	177.4
C(5)—C(6)—C(7)—C(8)	5.5 (1)	C(43)—C(26)—C(27)—C(22)	−2.9
C(5)—C(6)—C(22)—C(23)	−37.0 (1)	C(43)—C(26)—C(27)—C(40)	−4.8
C(5)—C(6)—C(22)—C(27)	144.0 (1)	C(27)—C(26)—C(43)—C(42)	3.8
C(5)—C(6)—C(22)—C(41)	−37.2 (1)	C(43)—C(26)—C(27)—C(44)	−1.3
C(5)—C(6)—C(40)—C(23)	−39.8 (1)	C(27)—C(26)—C(43)—C(44)	3.5
C(5)—C(6)—C(40)—C(27)	148.7 (1)	C(27)—C(26)—C(43)—H(24)	15.0
C(5)—C(6)—C(40)—C(41)	−38.7 (1)	C(27)—C(26)—C(43)—H(25)	179.4
C(5)—C(6)—C(40)—C(45)	146.4 (1)	C(45)—C(26)—C(27)—C(22)	14.2
C(22)—C(6)—C(7)—C(8)	−177.0 (1)	C(45)—C(26)—C(27)—C(40)	12.4
C(7)—C(6)—C(22)—C(23)	145.8 (1)	C(27)—C(26)—C(45)—C(40)	−162.1
C(7)—C(6)—C(22)—C(27)	−33.2 (1)	C(45)—C(26)—C(27)—C(44)	15.8
C(7)—C(6)—C(22)—C(41)	145.5 (1)	C(27)—C(26)—C(45)—C(44)	−163.9
C(40)—C(6)—C(7)—C(8)	−172.9 (1)	C(27)—C(26)—C(45)—H(27)	10.8
C(7)—C(6)—C(40)—C(23)	138.7 (1)	C(43)—C(26)—C(45)—C(40)	1.7
C(7)—C(6)—C(40)—C(27)	−32.8 (1)	C(45)—C(26)—C(43)—C(42)	0.5
C(7)—C(6)—C(40)—C(41)	139.8 (1)	C(45)—C(26)—C(43)—C(44)	0.1
C(7)—C(6)—C(40)—C(45)	−35.2 (1)	C(43)—C(26)—C(45)—C(44)	−0.1
C(40)—C(6)—C(22)—C(23)	−12.5 (1)	C(45)—C(26)—C(43)—H(24)	11.7
C(22)—C(6)—C(40)—C(23)	162.6 (1)	C(45)—C(26)—C(43)—H(25)	176.1
C(40)—C(6)—C(22)—C(27)	168.5 (1)	C(43)—C(26)—C(45)—H(27)	174.6
C(22)—C(6)—C(40)—C(27)	−8.9 (1)	C(22)—C(27)—C(40)—C(6)	33.8 (1)
C(40)—C(6)—C(22)—C(41)	−12.7 (1)	C(22)—C(27)—C(40)—C(23)	−139.7
C(22)—C(6)—C(40)—C(41)	163.7 (1)	C(22)—C(27)—C(40)—C(41)	−138.8
C(22)—C(6)—C(40)—C(45)	−11.3 (1)	C(22)—C(27)—C(40)—C(45)	−167.5
C(6)—C(7)—C(8)—C(1)	16.8 (1)	C(22)—C(27)—C(44)—C(43)	−3.4
C(6)—C(7)—C(8)—C(2)	−48.4 (1)	C(22)—C(27)—C(44)—C(45)	14.8
C(6)—C(7)—C(8)—C(28)	167.4 (1)	C(22)—C(27)—C(44)—H(26)	179.6
C(1)—C(8)—C(28)—C(29)	−150.5 (1)	C(26)—C(27)—C(40)—C(6)	176.6 (1)
C(1)—C(8)—C(28)—C(33)	32.1 (1)	C(26)—C(27)—C(40)—C(23)	3.1
C(2)—C(8)—C(28)—C(29)	−85.4 (1)	C(26)—C(27)—C(40)—C(41)	4.0
C(2)—C(8)—C(28)—C(33)	97.2 (1)	C(26)—C(27)—C(40)—C(45)	−24.7
C(7)—C(8)—C(28)—C(29)	59.8 (1)	C(26)—C(27)—C(44)—C(43)	178.0
C(7)—C(8)—C(28)—C(33)	−117.6 (1)	C(26)—C(27)—C(44)—C(45)	−163.8
C(2)—C(10)—C(11)—C(12)	177.6 (1)	C(26)—C(27)—C(44)—H(26)	1.0
C(2)—C(10)—C(15)—C(14)	−178.4 (1)	C(44)—C(27)—C(40)—C(6)	175.8 (1)
C(15)—C(10)—C(11)—C(12)	−1.5 (1)	C(44)—C(27)—C(40)—C(23)	2.3
C(11)—C(10)—C(15)—C(14)	0.6 (1)	C(44)—C(27)—C(40)—C(41)	3.1
C(10)—C(11)—C(12)—C(13)	1.2 (1)	C(40)—C(27)—C(44)—C(43)	−5.1
C(11)—C(12)—C(13)—C(14)	−0.1 (1)	C(44)—C(27)—C(40)—C(45)	−25.5
C(12)—C(13)—C(14)—C(15)	−0.7 (1)	C(40)—C(27)—C(44)—C(45)	13.1
C(13)—C(14)—C(15)—C(10)	0.5 (1)	C(40)—C(27)—C(44)—H(26)	177.9
C(4)—C(16)—C(17)—C(18)	−177.1 (1)	C(8)—C(28)—C(29)—C(30)	−177.5 (1)
C(4)—C(16)—C(21)—C(20)	177.0 (1)	C(8)—C(28)—C(33)—C(32)	178.4 (1)
C(21)—C(16)—C(17)—C(18)	1.4 (1)	C(33)—C(28)—C(29)—C(30)	0.0 (1)
C(17)—C(16)—C(21)—C(20)	−1.5 (1)	C(29)—C(28)—C(33)—C(32)	0.9 (1)
C(16)—C(17)—C(18)—C(19)	−0.3 (1)	C(28)—C(29)—C(30)—C(31)	−0.8 (1)
C(17)—C(18)—C(19)—C(20)	−0.7 (1)	C(29)—C(30)—C(31)—C(32)	0.7 (1)
C(18)—C(19)—C(20)—C(21)	0.5 (1)	C(30)—C(31)—C(32)—C(33)	0.1 (1)
C(19)—C(20)—C(21)—C(16)	0.6 (1)	C(31)—C(32)—C(33)—C(28)	−1.0 (1)
C(6)—C(22)—C(23)—C(24)	−177.9 (1)	C(6)—C(40)—C(41)—C(22)	−157.0 (1)
C(6)—C(22)—C(23)—C(40)	16.1 (1)	C(6)—C(40)—C(41)—C(24)	−175.4 (1)
C(6)—C(22)—C(23)—C(42)	−173.0 (1)	C(6)—C(40)—C(41)—C(42)	−172.5 (1)
C(6)—C(22)—C(23)—H(41)	0.9 (1)	C(6)—C(40)—C(45)—C(26)	172.0 (1)
C(6)—C(22)—C(27)—C(26)	178.3 (1)	C(6)—C(40)—C(45)—C(44)	172.5 (1)
C(6)—C(22)—C(27)—C(40)	−143.6 (1)	C(6)—C(40)—C(45)—H(27)	0.1 (1)
C(6)—C(22)—C(27)—C(44)	177.9 (1)	C(23)—C(40)—C(41)—C(22)	19.0
C(6)—C(22)—C(41)—C(24)	−178.6 (1)	C(23)—C(40)—C(41)—C(24)	0.6
C(6)—C(22)—C(41)—C(40)	19.4 (1)	C(23)—C(40)—C(41)—C(42)	3.5
C(6)—C(22)—C(41)—C(42)	−175.3 (1)	C(23)—C(40)—C(45)—C(26)	−3.4
C(27)—C(22)—C(23)—C(24)	1.1	C(23)—C(40)—C(45)—C(44)	−3.0
C(23)—C(22)—C(27)—C(26)	−0.7	C(23)—C(40)—C(45)—H(27)	−175.4
C(27)—C(22)—C(23)—C(40)	−164.9	C(27)—C(40)—C(41)—C(22)	14.8
C(23)—C(22)—C(27)—C(40)	37.4	C(27)—C(40)—C(41)—C(24)	−3.7
C(27)—C(22)—C(23)—C(42)	6.1	C(27)—C(40)—C(41)—C(42)	−0.8
C(23)—C(22)—C(27)—C(44)	−1.1	C(27)—C(40)—C(45)—C(26)	149.7
C(27)—C(22)—C(23)—H(41)	179.9	C(27)—C(40)—C(45)—C(44)	150.2
C(41)—C(22)—C(23)—C(24)	−176.5	C(27)—C(40)—C(45)—H(27)	−22.2
C(23)—C(22)—C(41)—C(24)	2.8	C(45)—C(40)—C(41)—C(22)	17.9
C(41)—C(22)—C(23)—C(40)	17.5	C(45)—C(40)—C(41)—C(24)	−0.5
C(23)—C(22)—C(41)—C(40)	−159.3	C(41)—C(40)—C(45)—C(26)	−3.2
C(41)—C(22)—C(23)—C(42)	−171.6	C(45)—C(40)—C(41)—C(42)	2.4
C(23)—C(22)—C(41)—C(42)	6.0	C(41)—C(40)—C(45)—C(44)	−2.7
C(41)—C(22)—C(23)—H(41)	2.3	C(41)—C(40)—C(45)—H(27)	−175.2
C(27)—C(22)—C(41)—C(24)	0.1	C(22)—C(41)—C(42)—C(23)	−4.8
C(41)—C(22)—C(27)—C(26)	−0.3	C(22)—C(41)—C(42)—C(25)	−4.8
C(41)—C(22)—C(27)—C(40)	37.9	C(22)—C(41)—C(42)—C(43)	−2.4
C(27)—C(22)—C(41)—C(40)	−161.9	C(24)—C(41)—C(42)—C(23)	9.0
C(27)—C(22)—C(41)—C(42)	3.4	C(24)—C(41)—C(42)—C(25)	9.0
C(41)—C(22)—C(27)—C(44)	−0.6	C(24)—C(41)—C(42)—C(43)	11.4
C(22)—C(23)—C(24)—C(25)	−0.4	C(40)—C(41)—C(42)—C(23)	−3.0
C(22)—C(23)—C(24)—C(41)	176.7	C(40)—C(41)—C(42)—C(25)	−3.0
C(22)—C(23)—C(24)—H(42)	174.1	C(40)—C(41)—C(42)—C(43)	−0.6
C(22)—C(23)—C(40)—C(6)	−159.1 (1)	C(23)—C(42)—C(43)—C(26)	−0.3
C(22)—C(23)—C(40)—C(27)	12.4	C(23)—C(42)—C(43)—C(44)	−0.3
C(22)—C(23)—C(40)—C(41)	−163.8	C(23)—C(42)—C(43)—H(24)	−170.9
C(22)—C(23)—C(40)—C(45)	15.2	C(23)—C(42)—C(43)—H(25)	−173.3
C(22)—C(23)—C(42)—C(25)	−7.2	C(25)—C(42)—C(43)—C(26)	23.0
C(22)—C(23)—C(42)—C(41)	172.8	C(25)—C(42)—C(43)—C(44)	23.0
C(22)—C(23)—C(42)—C(43)	−5.0	C(25)—C(42)—C(43)—H(24)	−147.6
C(24)—C(23)—C(40)—C(6)	−174.5 (1)	C(25)—C(42)—C(43)—H(25)	−150.0
C(40)—C(23)—C(24)—C(25)	2.1	C(41)—C(42)—C(43)—C(26)	−0.9
C(24)—C(23)—C(40)—C(27)	−3.0	C(41)—C(42)—C(43)—C(44)	−0.9
C(40)—C(23)—C(24)—C(41)	179.2	C(41)—C(42)—C(43)—H(24)	−171.5
C(24)—C(23)—C(40)—C(41)	−179.2	C(41)—C(42)—C(43)—H(25)	−173.8
C(24)—C(23)—C(40)—C(45)	−0.3	C(26)—C(43)—C(44)—C(27)	−175.9
C(40)—C(23)—C(24)—H(42)	176.6	C(26)—C(43)—C(44)—C(45)	−179.8
C(42)—C(23)—C(24)—C(25)	−167.7	C(26)—C(43)—C(44)—H(26)	0.3
C(24)—C(23)—C(42)—C(25)	8.6	C(42)—C(43)—C(44)—C(27)	4.4
C(42)—C(23)—C(24)—C(41)	9.4	C(42)—C(43)—C(44)—C(45)	0.5
C(24)—C(23)—C(42)—C(41)	−171.4	C(42)—C(43)—C(44)—H(26)	−179.4
C(24)—C(23)—C(42)—C(43)	10.8	H(24)—C(43)—C(44)—C(27)	13.8
C(42)—C(23)—C(24)—H(42)	6.8	H(24)—C(43)—C(44)—C(45)	9.9
H(41)—C(23)—C(24)—C(25)	−179.2	H(24)—C(43)—C(44)—H(26)	−170.0
H(41)—C(23)—C(24)—C(41)	−2.0	H(25)—C(43)—C(44)—C(27)	−180.0
H(41)—C(23)—C(24)—H(42)	−4.7	H(25)—C(43)—C(44)—C(45)	176.1
C(42)—C(23)—C(40)—C(6)	−169.9 (1)	H(25)—C(43)—C(44)—H(26)	−3.9
C(40)—C(23)—C(42)—C(25)	−5.0	C(27)—C(44)—C(45)—C(26)	15.8
C(42)—C(23)—C(40)—C(27)	1.6	C(27)—C(44)—C(45)—C(40)	−162.8
C(42)—C(23)—C(40)—C(41)	−174.5	C(27)—C(44)—C(45)—H(27)	10.0
C(40)—C(23)—C(42)—C(41)	175.0	C(43)—C(44)—C(45)—C(26)	179.9
C(40)—C(23)—C(42)—C(43)	−2.8	C(43)—C(44)—C(45)—C(40)	1.3
C(42)—C(23)—C(40)—C(45)	4.4	C(43)—C(44)—C(45)—H(27)	174.1
H(41)—C(23)—C(40)—C(6)	6.6 (1)	H(26)—C(44)—C(45)—C(26)	−0.2
H(41)—C(23)—C(40)—C(27)	178.1	H(26)—C(44)—C(45)—C(40)	−178.7
H(41)—C(23)—C(40)—C(41)	1.9	H(26)—C(44)—C(45)—H(27)	−6.0

Experimental details

Crystal data
Chemical formula	C₃₃H₂₆
M_r	422.54
Crystal system, space group	Monoclinic, C2/c
Temperature (K)	110
a, b, c (Å)	26.232 (5), 10.399 (2), 19.618 (4)
β (°)	119.45 (3)
V (Å³)	4659 (2)
Z	8
Radiation type	Synchrotron, λ = 0.56 Å
µ (mm⁻¹)	0.04
Crystal size (mm)	0.4 × 0.3 × 0.2

Data collection
Diffractometer	Bruker SMART 1000 CCD Detector at DESY HASYLAB beamline F1 on kappa-axis diffractometer
Absorption correction	–
No. of measured, independent and observed [I > 3 σ(I)] reflections	62291, 27038, 17873
R_int	0.03
(sin θ/λ)_max (Å⁻¹)	1.160

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.032, 0.046, 1.86
No. of reflections	19554
No. of parameters	584
No. of restraints	?
H-atom treatment	H atoms treated by a mixture of independent and constrained refinement
Δρ_max, Δρ_min (e Å⁻³)	0.31, −0.37

Computer programs: SMART (Siemens, 1996), SAINT (Siemens, 1996), Koritsanszky et al., (1995).

Selected geometric parameters (Å, º) top

C(1)—C(2)	1.5035 (4)	C(17)—C(18)	1.3927 (4)
C(1)—C(8)	1.5023 (4)	C(18)—C(19)	1.3911 (4)
C(1)—C(9)	1.5049 (5)	C(19)—C(20)	1.3947 (4)
C(2)—C(3)	1.4658 (4)	C(20)—C(21)	1.3885 (4)
C(2)—C(8)	1.6495 (5)	C(22)—C(23)	1.3947
C(2)—C(10)	1.4924 (4)	C(22)—C(27)	1.4019
C(3)—C(4)	1.3529 (4)	C(23)—C(24)	1.3951
C(4)—C(5)	1.5186 (4)	C(24)—C(25)	1.3906
C(4)—C(16)	1.4760 (4)	C(24)—C(41)	1.5517
C(5)—C(6)	1.5170 (5)	C(25)—C(26)	1.3844
C(5)—C(9)	1.5381 (5)	C(26)—C(27)	1.3879
C(6)—C(7)	1.3491 (5)	C(28)—C(29)	1.3993 (4)
C(6)—C(22)	1.5022 (3)	C(28)—C(33)	1.3923 (4)
C(6)—C(40)	1.4487 (3)	C(29)—C(30)	1.3930 (5)
C(7)—C(8)	1.4646 (4)	C(30)—C(31)	1.3926 (6)
C(8)—C(28)	1.4925 (4)	C(31)—C(32)	1.3918 (6)
C(10)—C(11)	1.4006 (4)	C(32)—C(33)	1.3937 (5)
C(10)—C(15)	1.3946 (4)	C(40)—C(41)	1.4078
C(11)—C(12)	1.3912 (4)	C(40)—C(45)	1.4004
C(12)—C(13)	1.3930 (5)	C(41)—C(42)	1.3936
C(13)—C(14)	1.3868 (5)	C(42)—C(43)	1.3970
C(14)—C(15)	1.3927 (4)	C(43)—C(44)	1.3957
C(16)—C(17)	1.4010 (3)	C(44)—C(45)	1.3894
C(16)—C(21)	1.4022 (4)	H(9A)—H(9B)	1.7785

C(2)—C(1)—C(8)	66.57 (2)	C(23)—C(24)—H(42)	105.50
C(2)—C(1)—C(9)	115.87 (3)	C(25)—C(24)—C(41)	130.26
C(8)—C(1)—C(9)	116.41 (3)	C(25)—C(24)—H(42)	134.13
C(1)—C(2)—C(3)	116.65 (2)	C(41)—C(24)—H(42)	95.30
C(1)—C(2)—C(8)	56.682 (18)	C(24)—C(25)—C(26)	119.52
C(1)—C(2)—C(10)	121.47 (2)	C(24)—C(25)—H(44)	147.04
C(3)—C(2)—C(8)	117.81 (2)	C(26)—C(25)—C(42)	121.28
C(3)—C(2)—C(10)	115.75 (2)	C(42)—C(25)—H(44)	148.74
C(8)—C(2)—C(10)	115.44 (2)	C(25)—C(26)—C(27)	120.35
C(2)—C(3)—C(4)	123.74 (3)	C(25)—C(26)—C(45)	109.59
C(3)—C(4)—C(5)	117.10 (3)	C(27)—C(26)—C(43)	111.81
C(3)—C(4)—C(16)	121.82 (3)	C(43)—C(26)—C(45)	101.18
C(5)—C(4)—C(16)	120.87 (2)	C(22)—C(27)—C(26)	121.08
C(4)—C(5)—C(6)	105.43 (3)	C(22)—C(27)—C(44)	107.55
C(4)—C(5)—C(9)	109.19 (2)	C(26)—C(27)—C(40)	118.97
C(6)—C(5)—C(9)	110.70 (3)	C(40)—C(27)—C(44)	105.46
C(5)—C(6)—C(7)	116.96 (3)	C(8)—C(28)—C(29)	119.95 (3)
C(5)—C(6)—C(22)	125.36 (3)	C(8)—C(28)—C(33)	121.52 (3)
C(5)—C(6)—C(40)	117.16 (3)	C(29)—C(28)—C(33)	118.48 (3)
C(7)—C(6)—C(22)	117.63 (3)	C(28)—C(29)—C(30)	120.96 (3)
C(7)—C(6)—C(40)	125.87 (3)	C(29)—C(30)—C(31)	120.01 (4)
C(6)—C(7)—C(8)	123.36 (3)	C(30)—C(31)—C(32)	119.40 (4)
C(1)—C(8)—C(2)	56.751 (18)	C(31)—C(32)—C(33)	120.36 (4)
C(1)—C(8)—C(7)	117.44 (3)	C(28)—C(33)—C(32)	120.77 (3)
C(1)—C(8)—C(28)	120.29 (2)	C(6)—C(40)—C(23)	135.323 (15)
C(2)—C(8)—C(7)	118.91 (2)	C(6)—C(40)—C(27)	112.096 (15)
C(2)—C(8)—C(28)	115.97 (2)	C(6)—C(40)—C(41)	124.074 (15)
C(7)—C(8)—C(28)	115.11 (3)	C(6)—C(40)—C(45)	117.414 (15)
C(1)—C(9)—C(5)	110.60 (3)	C(23)—C(40)—C(27)	112.14
C(2)—C(10)—C(11)	119.80 (2)	C(23)—C(40)—C(45)	107.05
C(2)—C(10)—C(15)	122.20 (2)	C(27)—C(40)—C(41)	123.39
C(11)—C(10)—C(15)	118.00 (3)	C(41)—C(40)—C(45)	118.33
C(10)—C(11)—C(12)	121.20 (3)	C(22)—C(41)—C(24)	101.59
C(11)—C(12)—C(13)	120.00 (3)	C(22)—C(41)—C(42)	114.63
C(12)—C(13)—C(14)	119.36 (3)	C(24)—C(41)—C(40)	107.38
C(13)—C(14)—C(15)	120.50 (3)	C(40)—C(41)—C(42)	120.51
C(10)—C(15)—C(14)	120.93 (3)	C(23)—C(42)—C(25)	102.84
C(4)—C(16)—C(17)	121.13 (2)	C(23)—C(42)—C(43)	107.89
C(4)—C(16)—C(21)	121.27 (2)	C(25)—C(42)—C(41)	115.28
C(17)—C(16)—C(21)	117.58 (3)	C(41)—C(42)—C(43)	120.32
C(16)—C(17)—C(18)	121.25 (3)	C(26)—C(43)—C(42)	124.82
C(17)—C(18)—C(19)	120.46 (3)	C(26)—C(43)—H(24)	154.65
C(18)—C(19)—C(20)	118.89 (3)	C(26)—C(43)—H(25)	93.51
C(19)—C(20)—C(21)	120.59 (3)	C(42)—C(43)—C(44)	119.56
C(16)—C(21)—C(20)	121.21 (3)	C(42)—C(43)—H(25)	141.45
C(6)—C(22)—C(23)	119.012 (14)	C(44)—C(43)—H(24)	149.47
C(6)—C(22)—C(27)	123.070 (14)	C(44)—C(43)—H(25)	98.76
C(6)—C(22)—C(41)	109.733 (14)	H(24)—C(43)—H(25)	110.88
C(23)—C(22)—C(27)	117.91	C(27)—C(44)—C(43)	130.59
C(27)—C(22)—C(41)	127.18	C(27)—C(44)—H(26)	99.15
C(22)—C(23)—C(24)	121.05	C(43)—C(44)—C(45)	120.04
C(22)—C(23)—C(42)	136.21	C(43)—C(44)—H(26)	130.18
C(22)—C(23)—H(41)	117.64	C(45)—C(44)—H(26)	109.79
C(24)—C(23)—C(40)	128.87	C(26)—C(45)—C(40)	134.78
C(24)—C(23)—H(41)	121.30	C(26)—C(45)—H(27)	103.40
C(40)—C(23)—C(42)	144.17	C(40)—C(45)—C(44)	121.20
C(40)—C(23)—H(41)	109.83	C(40)—C(45)—H(27)	121.46
C(42)—C(23)—H(41)	105.94	C(44)—C(45)—H(27)	116.93
C(23)—C(24)—C(25)	120.07

C(2)—C(1)—C(8)—C(2)	0.0 (1)	H(41)—C(23)—C(40)—C(45)	−179.1
C(8)—C(1)—C(2)—C(3)	107.2 (1)	H(41)—C(23)—C(42)—C(25)	178.4
C(2)—C(1)—C(8)—C(7)	−108.1 (1)	H(41)—C(23)—C(42)—C(41)	−1.5
C(8)—C(1)—C(2)—C(8)	0.0 (1)	H(41)—C(23)—C(42)—C(43)	−179.3
C(8)—C(1)—C(2)—C(10)	−101.6 (1)	C(23)—C(24)—C(25)—C(26)	−0.8
C(2)—C(1)—C(8)—C(28)	102.9 (1)	C(23)—C(24)—C(25)—C(42)	125.8
C(9)—C(1)—C(2)—C(3)	−2.0 (1)	C(23)—C(24)—C(25)—H(44)	−0.5
C(2)—C(1)—C(9)—C(5)	39.5 (1)	C(23)—C(24)—C(41)—C(22)	−2.5
C(9)—C(1)—C(2)—C(8)	−109.2 (1)	C(23)—C(24)—C(41)—C(40)	−0.6
C(9)—C(1)—C(2)—C(10)	149.3 (1)	C(23)—C(24)—C(41)—C(42)	−169.7
C(9)—C(1)—C(8)—C(2)	108.4 (1)	C(25)—C(24)—C(41)—C(22)	0.7
C(8)—C(1)—C(9)—C(5)	−35.9 (1)	C(41)—C(24)—C(25)—C(26)	−1.4
C(9)—C(1)—C(8)—C(7)	0.3 (1)	C(25)—C(24)—C(41)—C(40)	2.7
C(9)—C(1)—C(8)—C(28)	−148.7 (1)	C(41)—C(24)—C(25)—C(42)	125.1
C(1)—C(2)—C(3)—C(4)	−17.7 (1)	C(25)—C(24)—C(41)—C(42)	−166.4
C(1)—C(2)—C(8)—C(1)	0.0 (1)	C(41)—C(24)—C(25)—H(44)	−1.1
C(1)—C(2)—C(8)—C(7)	105.5 (1)	H(42)—C(24)—C(25)—C(26)	−173.4
C(1)—C(2)—C(8)—C(28)	−110.6 (1)	H(42)—C(24)—C(25)—C(42)	−46.8
C(1)—C(2)—C(10)—C(11)	165.6 (1)	H(42)—C(24)—C(25)—H(44)	−173.1
C(1)—C(2)—C(10)—C(15)	−15.4 (1)	H(42)—C(24)—C(41)—C(22)	174.9
C(3)—C(2)—C(8)—C(1)	−105.1 (1)	H(42)—C(24)—C(41)—C(40)	176.9
C(8)—C(2)—C(3)—C(4)	46.8 (1)	H(42)—C(24)—C(41)—C(42)	7.7
C(3)—C(2)—C(8)—C(7)	0.4 (1)	C(24)—C(25)—C(26)—C(27)	1.2
C(3)—C(2)—C(8)—C(28)	144.3 (1)	C(24)—C(25)—C(26)—C(43)	16.4
C(10)—C(2)—C(3)—C(4)	−170.6 (1)	C(24)—C(25)—C(26)—C(45)	−1.8
C(3)—C(2)—C(10)—C(11)	−42.9 (1)	C(24)—C(25)—C(42)—C(23)	−50.2
C(3)—C(2)—C(10)—C(15)	136.2 (1)	C(24)—C(25)—C(42)—C(41)	−50.2
C(10)—C(2)—C(8)—C(1)	112.3 (1)	C(24)—C(25)—C(42)—C(43)	152.5
C(10)—C(2)—C(8)—C(7)	−142.2 (1)	C(26)—C(25)—C(42)—C(23)	4.6
C(8)—C(2)—C(10)—C(11)	100.6 (1)	C(42)—C(25)—C(26)—C(27)	−1.7
C(8)—C(2)—C(10)—C(15)	−80.4 (1)	C(26)—C(25)—C(42)—C(41)	4.6
C(10)—C(2)—C(8)—C(28)	1.7 (1)	C(42)—C(25)—C(26)—C(43)	13.6
C(2)—C(3)—C(4)—C(5)	−3.9 (1)	C(26)—C(25)—C(42)—C(43)	−152.7
C(2)—C(3)—C(4)—C(16)	−178.7 (1)	C(42)—C(25)—C(26)—C(45)	−4.6
C(3)—C(4)—C(5)—C(6)	−76.7 (1)	H(44)—C(25)—C(26)—C(27)	−178.5
C(3)—C(4)—C(5)—C(9)	42.2 (1)	H(44)—C(25)—C(26)—C(43)	−163.2
C(3)—C(4)—C(16)—C(17)	154.6 (1)	H(44)—C(25)—C(26)—C(45)	178.6
C(3)—C(4)—C(16)—C(21)	−23.9 (1)	H(44)—C(25)—C(42)—C(23)	7.5
C(16)—C(4)—C(5)—C(6)	98.1 (1)	H(44)—C(25)—C(42)—C(41)	7.5
C(16)—C(4)—C(5)—C(9)	−142.9 (1)	H(44)—C(25)—C(42)—C(43)	−149.8
C(5)—C(4)—C(16)—C(17)	−20.0 (1)	C(25)—C(26)—C(27)—C(22)	−0.4
C(5)—C(4)—C(16)—C(21)	161.5 (1)	C(25)—C(26)—C(27)—C(40)	−2.3
C(4)—C(5)—C(6)—C(7)	75.4 (1)	C(25)—C(26)—C(27)—C(44)	1.2
C(4)—C(5)—C(6)—C(22)	−101.8 (1)	C(25)—C(26)—C(43)—C(42)	−162.0
C(4)—C(5)—C(6)—C(40)	−106.0 (1)	C(25)—C(26)—C(43)—C(44)	−162.4
C(4)—C(5)—C(9)—C(1)	−59.1 (1)	C(25)—C(26)—C(43)—H(24)	−150.8
C(6)—C(5)—C(9)—C(1)	56.6 (1)	C(25)—C(26)—C(43)—H(25)	13.6
C(9)—C(5)—C(6)—C(7)	−42.5 (1)	C(25)—C(26)—C(45)—C(40)	4.5
C(9)—C(5)—C(6)—C(22)	140.2 (1)	C(25)—C(26)—C(45)—C(44)	2.8
C(9)—C(5)—C(6)—C(40)	136.1 (1)	C(25)—C(26)—C(45)—H(27)	177.4
C(5)—C(6)—C(7)—C(8)	5.5 (1)	C(43)—C(26)—C(27)—C(22)	−2.9
C(5)—C(6)—C(22)—C(23)	−37.0 (1)	C(43)—C(26)—C(27)—C(40)	−4.8
C(5)—C(6)—C(22)—C(27)	144.0 (1)	C(27)—C(26)—C(43)—C(42)	3.8
C(5)—C(6)—C(22)—C(41)	−37.2 (1)	C(43)—C(26)—C(27)—C(44)	−1.3
C(5)—C(6)—C(40)—C(23)	−39.8 (1)	C(27)—C(26)—C(43)—C(44)	3.5
C(5)—C(6)—C(40)—C(27)	148.7 (1)	C(27)—C(26)—C(43)—H(24)	15.0
C(5)—C(6)—C(40)—C(41)	−38.7 (1)	C(27)—C(26)—C(43)—H(25)	179.4
C(5)—C(6)—C(40)—C(45)	146.4 (1)	C(45)—C(26)—C(27)—C(22)	14.2
C(22)—C(6)—C(7)—C(8)	−177.0 (1)	C(45)—C(26)—C(27)—C(40)	12.4
C(7)—C(6)—C(22)—C(23)	145.8 (1)	C(27)—C(26)—C(45)—C(40)	−162.1
C(7)—C(6)—C(22)—C(27)	−33.2 (1)	C(45)—C(26)—C(27)—C(44)	15.8
C(7)—C(6)—C(22)—C(41)	145.5 (1)	C(27)—C(26)—C(45)—C(44)	−163.9
C(40)—C(6)—C(7)—C(8)	−172.9 (1)	C(27)—C(26)—C(45)—H(27)	10.8
C(7)—C(6)—C(40)—C(23)	138.7 (1)	C(43)—C(26)—C(45)—C(40)	1.7
C(7)—C(6)—C(40)—C(27)	−32.8 (1)	C(45)—C(26)—C(43)—C(42)	0.5
C(7)—C(6)—C(40)—C(41)	139.8 (1)	C(45)—C(26)—C(43)—C(44)	0.1
C(7)—C(6)—C(40)—C(45)	−35.2 (1)	C(43)—C(26)—C(45)—C(44)	−0.1
C(40)—C(6)—C(22)—C(23)	−12.5 (1)	C(45)—C(26)—C(43)—H(24)	11.7
C(22)—C(6)—C(40)—C(23)	162.6 (1)	C(45)—C(26)—C(43)—H(25)	176.1
C(40)—C(6)—C(22)—C(27)	168.5 (1)	C(43)—C(26)—C(45)—H(27)	174.6
C(22)—C(6)—C(40)—C(27)	−8.9 (1)	C(22)—C(27)—C(40)—C(6)	33.8 (1)
C(40)—C(6)—C(22)—C(41)	−12.7 (1)	C(22)—C(27)—C(40)—C(23)	−139.7
C(22)—C(6)—C(40)—C(41)	163.7 (1)	C(22)—C(27)—C(40)—C(41)	−138.8
C(22)—C(6)—C(40)—C(45)	−11.3 (1)	C(22)—C(27)—C(40)—C(45)	−167.5
C(6)—C(7)—C(8)—C(1)	16.8 (1)	C(22)—C(27)—C(44)—C(43)	−3.4
C(6)—C(7)—C(8)—C(2)	−48.4 (1)	C(22)—C(27)—C(44)—C(45)	14.8
C(6)—C(7)—C(8)—C(28)	167.4 (1)	C(22)—C(27)—C(44)—H(26)	179.6
C(1)—C(8)—C(28)—C(29)	−150.5 (1)	C(26)—C(27)—C(40)—C(6)	176.6 (1)
C(1)—C(8)—C(28)—C(33)	32.1 (1)	C(26)—C(27)—C(40)—C(23)	3.1
C(2)—C(8)—C(28)—C(29)	−85.4 (1)	C(26)—C(27)—C(40)—C(41)	4.0
C(2)—C(8)—C(28)—C(33)	97.2 (1)	C(26)—C(27)—C(40)—C(45)	−24.7
C(7)—C(8)—C(28)—C(29)	59.8 (1)	C(26)—C(27)—C(44)—C(43)	178.0
C(7)—C(8)—C(28)—C(33)	−117.6 (1)	C(26)—C(27)—C(44)—C(45)	−163.8
C(2)—C(10)—C(11)—C(12)	177.6 (1)	C(26)—C(27)—C(44)—H(26)	1.0
C(2)—C(10)—C(15)—C(14)	−178.4 (1)	C(44)—C(27)—C(40)—C(6)	175.8 (1)
C(15)—C(10)—C(11)—C(12)	−1.5 (1)	C(44)—C(27)—C(40)—C(23)	2.3
C(11)—C(10)—C(15)—C(14)	0.6 (1)	C(44)—C(27)—C(40)—C(41)	3.1
C(10)—C(11)—C(12)—C(13)	1.2 (1)	C(40)—C(27)—C(44)—C(43)	−5.1
C(11)—C(12)—C(13)—C(14)	−0.1 (1)	C(44)—C(27)—C(40)—C(45)	−25.5
C(12)—C(13)—C(14)—C(15)	−0.7 (1)	C(40)—C(27)—C(44)—C(45)	13.1
C(13)—C(14)—C(15)—C(10)	0.5 (1)	C(40)—C(27)—C(44)—H(26)	177.9
C(4)—C(16)—C(17)—C(18)	−177.1 (1)	C(8)—C(28)—C(29)—C(30)	−177.5 (1)
C(4)—C(16)—C(21)—C(20)	177.0 (1)	C(8)—C(28)—C(33)—C(32)	178.4 (1)
C(21)—C(16)—C(17)—C(18)	1.4 (1)	C(33)—C(28)—C(29)—C(30)	0.0 (1)
C(17)—C(16)—C(21)—C(20)	−1.5 (1)	C(29)—C(28)—C(33)—C(32)	0.9 (1)
C(16)—C(17)—C(18)—C(19)	−0.3 (1)	C(28)—C(29)—C(30)—C(31)	−0.8 (1)
C(17)—C(18)—C(19)—C(20)	−0.7 (1)	C(29)—C(30)—C(31)—C(32)	0.7 (1)
C(18)—C(19)—C(20)—C(21)	0.5 (1)	C(30)—C(31)—C(32)—C(33)	0.1 (1)
C(19)—C(20)—C(21)—C(16)	0.6 (1)	C(31)—C(32)—C(33)—C(28)	−1.0 (1)
C(6)—C(22)—C(23)—C(24)	−177.9 (1)	C(6)—C(40)—C(41)—C(22)	−157.0 (1)
C(6)—C(22)—C(23)—C(40)	16.1 (1)	C(6)—C(40)—C(41)—C(24)	−175.4 (1)
C(6)—C(22)—C(23)—C(42)	−173.0 (1)	C(6)—C(40)—C(41)—C(42)	−172.5 (1)
C(6)—C(22)—C(23)—H(41)	0.9 (1)	C(6)—C(40)—C(45)—C(26)	172.0 (1)
C(6)—C(22)—C(27)—C(26)	178.3 (1)	C(6)—C(40)—C(45)—C(44)	172.5 (1)
C(6)—C(22)—C(27)—C(40)	−143.6 (1)	C(6)—C(40)—C(45)—H(27)	0.1 (1)
C(6)—C(22)—C(27)—C(44)	177.9 (1)	C(23)—C(40)—C(41)—C(22)	19.0
C(6)—C(22)—C(41)—C(24)	−178.6 (1)	C(23)—C(40)—C(41)—C(24)	0.6
C(6)—C(22)—C(41)—C(40)	19.4 (1)	C(23)—C(40)—C(41)—C(42)	3.5
C(6)—C(22)—C(41)—C(42)	−175.3 (1)	C(23)—C(40)—C(45)—C(26)	−3.4
C(27)—C(22)—C(23)—C(24)	1.1	C(23)—C(40)—C(45)—C(44)	−3.0
C(23)—C(22)—C(27)—C(26)	−0.7	C(23)—C(40)—C(45)—H(27)	−175.4
C(27)—C(22)—C(23)—C(40)	−164.9	C(27)—C(40)—C(41)—C(22)	14.8
C(23)—C(22)—C(27)—C(40)	37.4	C(27)—C(40)—C(41)—C(24)	−3.7
C(27)—C(22)—C(23)—C(42)	6.1	C(27)—C(40)—C(41)—C(42)	−0.8
C(23)—C(22)—C(27)—C(44)	−1.1	C(27)—C(40)—C(45)—C(26)	149.7
C(27)—C(22)—C(23)—H(41)	179.9	C(27)—C(40)—C(45)—C(44)	150.2
C(41)—C(22)—C(23)—C(24)	−176.5	C(27)—C(40)—C(45)—H(27)	−22.2
C(23)—C(22)—C(41)—C(24)	2.8	C(45)—C(40)—C(41)—C(22)	17.9
C(41)—C(22)—C(23)—C(40)	17.5	C(45)—C(40)—C(41)—C(24)	−0.5
C(23)—C(22)—C(41)—C(40)	−159.3	C(41)—C(40)—C(45)—C(26)	−3.2
C(41)—C(22)—C(23)—C(42)	−171.6	C(45)—C(40)—C(41)—C(42)	2.4
C(23)—C(22)—C(41)—C(42)	6.0	C(41)—C(40)—C(45)—C(44)	−2.7
C(41)—C(22)—C(23)—H(41)	2.3	C(41)—C(40)—C(45)—H(27)	−175.2
C(27)—C(22)—C(41)—C(24)	0.1	C(22)—C(41)—C(42)—C(23)	−4.8
C(41)—C(22)—C(27)—C(26)	−0.3	C(22)—C(41)—C(42)—C(25)	−4.8
C(41)—C(22)—C(27)—C(40)	37.9	C(22)—C(41)—C(42)—C(43)	−2.4
C(27)—C(22)—C(41)—C(40)	−161.9	C(24)—C(41)—C(42)—C(23)	9.0
C(27)—C(22)—C(41)—C(42)	3.4	C(24)—C(41)—C(42)—C(25)	9.0
C(41)—C(22)—C(27)—C(44)	−0.6	C(24)—C(41)—C(42)—C(43)	11.4
C(22)—C(23)—C(24)—C(25)	−0.4	C(40)—C(41)—C(42)—C(23)	−3.0
C(22)—C(23)—C(24)—C(41)	176.7	C(40)—C(41)—C(42)—C(25)	−3.0
C(22)—C(23)—C(24)—H(42)	174.1	C(40)—C(41)—C(42)—C(43)	−0.6
C(22)—C(23)—C(40)—C(6)	−159.1 (1)	C(23)—C(42)—C(43)—C(26)	−0.3
C(22)—C(23)—C(40)—C(27)	12.4	C(23)—C(42)—C(43)—C(44)	−0.3
C(22)—C(23)—C(40)—C(41)	−163.8	C(23)—C(42)—C(43)—H(24)	−170.9
C(22)—C(23)—C(40)—C(45)	15.2	C(23)—C(42)—C(43)—H(25)	−173.3
C(22)—C(23)—C(42)—C(25)	−7.2	C(25)—C(42)—C(43)—C(26)	23.0
C(22)—C(23)—C(42)—C(41)	172.8	C(25)—C(42)—C(43)—C(44)	23.0
C(22)—C(23)—C(42)—C(43)	−5.0	C(25)—C(42)—C(43)—H(24)	−147.6
C(24)—C(23)—C(40)—C(6)	−174.5 (1)	C(25)—C(42)—C(43)—H(25)	−150.0
C(40)—C(23)—C(24)—C(25)	2.1	C(41)—C(42)—C(43)—C(26)	−0.9
C(24)—C(23)—C(40)—C(27)	−3.0	C(41)—C(42)—C(43)—C(44)	−0.9
C(40)—C(23)—C(24)—C(41)	179.2	C(41)—C(42)—C(43)—H(24)	−171.5
C(24)—C(23)—C(40)—C(41)	−179.2	C(41)—C(42)—C(43)—H(25)	−173.8
C(24)—C(23)—C(40)—C(45)	−0.3	C(26)—C(43)—C(44)—C(27)	−175.9
C(40)—C(23)—C(24)—H(42)	176.6	C(26)—C(43)—C(44)—C(45)	−179.8
C(42)—C(23)—C(24)—C(25)	−167.7	C(26)—C(43)—C(44)—H(26)	0.3
C(24)—C(23)—C(42)—C(25)	8.6	C(42)—C(43)—C(44)—C(27)	4.4
C(42)—C(23)—C(24)—C(41)	9.4	C(42)—C(43)—C(44)—C(45)	0.5
C(24)—C(23)—C(42)—C(41)	−171.4	C(42)—C(43)—C(44)—H(26)	−179.4
C(24)—C(23)—C(42)—C(43)	10.8	H(24)—C(43)—C(44)—C(27)	13.8
C(42)—C(23)—C(24)—H(42)	6.8	H(24)—C(43)—C(44)—C(45)	9.9
H(41)—C(23)—C(24)—C(25)	−179.2	H(24)—C(43)—C(44)—H(26)	−170.0
H(41)—C(23)—C(24)—C(41)	−2.0	H(25)—C(43)—C(44)—C(27)	−180.0
H(41)—C(23)—C(24)—H(42)	−4.7	H(25)—C(43)—C(44)—C(45)	176.1
C(42)—C(23)—C(40)—C(6)	−169.9 (1)	H(25)—C(43)—C(44)—H(26)	−3.9
C(40)—C(23)—C(42)—C(25)	−5.0	C(27)—C(44)—C(45)—C(26)	15.8
C(42)—C(23)—C(40)—C(27)	1.6	C(27)—C(44)—C(45)—C(40)	−162.8
C(42)—C(23)—C(40)—C(41)	−174.5	C(27)—C(44)—C(45)—H(27)	10.0
C(40)—C(23)—C(42)—C(41)	175.0	C(43)—C(44)—C(45)—C(26)	179.9
C(40)—C(23)—C(42)—C(43)	−2.8	C(43)—C(44)—C(45)—C(40)	1.3
C(42)—C(23)—C(40)—C(45)	4.4	C(43)—C(44)—C(45)—H(27)	174.1
H(41)—C(23)—C(40)—C(6)	6.6 (1)	H(26)—C(44)—C(45)—C(26)	−0.2
H(41)—C(23)—C(40)—C(27)	178.1	H(26)—C(44)—C(45)—C(40)	−178.7
H(41)—C(23)—C(40)—C(41)	1.9	H(26)—C(44)—C(45)—H(27)	−6.0

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