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The determination of molecular absolute configuration from an X-ray analysis for structures that contain only light elements is challenging owing to the weak anomalous dispersion signal. The achievable precision of the Flack x parameter for such structures is therefore limited, especially when the independent-atom model is employed. Invariom modelling can improve this situation. Invarioms are theoretically predicted pseudoatoms within the Hansen & Coppens multipole formalism. They are transferable from one molecule to another and provide generalized aspherical atomic form factors. It is shown that, by application of the invariom approach, the precision and standard uncertainty of the Flack x parameter and therefore the reliability of deducing molecular chirality in an absolute structure determination can be improved.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108767306010336/cn5008sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108767306010336/cn5008Isup2.hkl
Contains datablock I

CCDC references: 1165458; 1203699

Computing details top

Data collection: Bruker SMART; cell refinement: Bruker SMART; data reduction: Bruker SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: Koritsanszky et al., (2003); molecular graphics: Koritsanszky et al., (2003); software used to prepare material for publication: Koritsanszky et al., (2003).

Figures top
[Figure 1] Fig. 1.  
'Z-17alpha-Propenyl-3,3-trimethylenedioxy-estr-5(10)-ene-17-ole' top
Crystal data top
C24H36O3Dx = 1.201 Mg m3
Mr = 372.53Cu Kα radiation, λ = 1.54178 Å
Orthorhombic, P212121Cell parameters from 2693 reflections
a = 7.7228 (4) Åθ = 3.9–58.7°
b = 14.2576 (8) ŵ = 0.60 mm1
c = 18.7153 (10) ÅT = 100 K
V = 2060.72 (19) Å3Stick, colorless
Z = 40.25 × 0.10 × 0.10 mm
F(000) = 816
Data collection top
CCD
diffractometer
3194 reflections with I > 2σ(I)
Radiation source: rotating anodeRint = 0.075
Mirror monochromatorθmax = 70.0°, θmin = 3.9°
phi and ω scansh = 88
3729 measured reflectionsk = 016
12736 independent reflectionsl = 022
Refinement top
Refinement on F3194 reflections
Least-squares matrix: full389 parameters
R[F2 > 2σ(F2)] = 0.0380 restraints
wR(F2) = 0.036 w1 = 1/[s2(Fo)]
S = 1.24(Δ/σ)max = 0.001
Crystal data top
C24H36O3V = 2060.72 (19) Å3
Mr = 372.53Z = 4
Orthorhombic, P212121Cu Kα radiation
a = 7.7228 (4) ŵ = 0.60 mm1
b = 14.2576 (8) ÅT = 100 K
c = 18.7153 (10) Å0.25 × 0.10 × 0.10 mm
Data collection top
CCD
diffractometer
3194 reflections with I > 2σ(I)
3729 measured reflectionsRint = 0.075
12736 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0383194 reflections
wR(F2) = 0.036389 parameters
S = 1.240 restraints
Special details top

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) top
xyzUiso*/Ueq
O(31)0.1968 (2)0.60840 (10)0.09950 (10)0.024
O(35)0.1453 (2)0.63930 (10)0.02100 (10)0.028
O(17)0.4866 (3)0.01260 (10)0.29970 (10)0.036
C(1)0.0914 (3)0.4150 (2)0.08330 (10)0.024
C(2)0.0478 (3)0.4901 (2)0.02860 (10)0.025
C(3)0.1815 (3)0.5690 (2)0.03010 (10)0.022
C(32)0.0476 (3)0.6596 (2)0.12160 (10)0.03
C(33)0.0059 (4)0.7361 (2)0.06810 (10)0.031
C(34)0.0056 (4)0.6934 (2)0.00590 (10)0.031
C(4)0.3576 (3)0.5289 (2)0.01150 (10)0.024
C(5)0.3976 (3)0.4347 (2)0.04500 (10)0.022
C(6)0.5827 (3)0.4046 (2)0.03780 (10)0.027
C(7)0.6110 (3)0.3012 (2)0.05650 (10)0.026
C(8)0.5155 (3)0.27670 (10)0.12480 (10)0.021
C(9)0.3198 (3)0.2888 (2)0.11290 (10)0.02
C(10)0.2772 (3)0.3836 (2)0.07900 (10)0.021
C(11)0.2180 (3)0.2667 (2)0.18110 (10)0.026
C(12)0.2562 (3)0.1664 (2)0.20760 (10)0.026
C(13)0.4499 (3)0.1509 (2)0.21890 (10)0.024
C(131)0.5094 (4)0.2095 (2)0.28270 (10)0.034
C(14)0.5471 (3)0.1762 (2)0.14970 (10)0.023
C(15)0.7322 (3)0.1422 (2)0.16240 (10)0.031
C(16)0.7111 (4)0.0557 (2)0.21180 (10)0.032
C(17)0.5143 (3)0.0475 (2)0.22950 (10)0.027
C(20)0.4317 (3)0.0204 (2)0.17740 (10)0.026
C(21)0.2867 (4)0.0695 (2)0.18500 (10)0.033
C(22)0.1629 (4)0.0706 (2)0.2464 (2)0.042
H(1A)0.007 (4)0.356 (2)0.0740 (10)0.038 (7)
H(1B)0.053 (3)0.438 (2)0.1380 (10)0.026 (6)
H(2A)0.050 (3)0.461 (2)0.0230 (10)0.037 (7)
H(2B)0.082 (4)0.514 (2)0.0340 (10)0.041 (8)
H(32A)0.060 (4)0.614 (2)0.1280 (10)0.037 (8)
H(32B)0.077 (4)0.682 (2)0.1740 (10)0.041 (8)
H(33A)0.115 (4)0.767 (2)0.0830 (10)0.044 (8)
H(33B)0.114 (4)0.787 (2)0.0700 (10)0.038 (8)
H(34A)0.003 (4)0.746 (2)0.0470 (10)0.039 (7)
H(34B)0.119 (4)0.652 (2)0.009 (2)0.049 (9)
H(4A)0.370 (3)0.526 (2)0.0450 (10)0.040 (8)
H(4B)0.454 (3)0.579 (2)0.0280 (10)0.031 (7)
H(6A)0.636 (3)0.418 (2)0.0160 (10)0.036 (7)
H(6B)0.658 (4)0.447 (2)0.072 (2)0.051 (9)
H(7A)0.751 (4)0.289 (2)0.0600 (10)0.038 (8)
H(7B)0.558 (3)0.256 (2)0.0150 (10)0.029 (7)
H(8)0.555 (3)0.324 (2)0.1670 (10)0.021 (6)
H(9)0.280 (3)0.232 (2)0.0740 (10)0.028 (7)
H(11A)0.250 (3)0.316 (2)0.2240 (10)0.033 (7)
H(11B)0.077 (4)0.274 (2)0.1710 (10)0.031 (7)
H(12A)0.210 (3)0.119 (2)0.1690 (10)0.035 (7)
H(12B)0.186 (3)0.153 (2)0.2550 (10)0.032 (7)
H(13A)0.438 (4)0.190 (2)0.3280 (10)0.036 (8)
H(13B)0.641 (4)0.199 (2)0.298 (2)0.048 (9)
H(13C)0.492 (4)0.282 (2)0.2760 (10)0.039 (8)
H(14)0.488 (3)0.130 (2)0.1090 (10)0.018 (6)
H(15A)0.803 (4)0.131 (2)0.1150 (10)0.035 (7)
H(15B)0.807 (4)0.194 (2)0.188 (2)0.049 (9)
H(16A)0.752 (4)0.004 (2)0.1910 (10)0.041 (8)
H(16B)0.782 (4)0.063 (2)0.263 (2)0.047 (8)
H(17)0.575 (4)0.034 (2)0.330 (2)0.035 (9)
H(20)0.506 (3)0.031 (2)0.1290 (10)0.027 (6)
H(21)0.247 (4)0.114 (2)0.144 (2)0.052 (9)
H(22A)0.187 (5)0.018 (2)0.286 (2)0.070 (10)
H(22B)0.034 (6)0.055 (3)0.226 (2)0.080 (10)
H(22C)0.143 (4)0.140 (3)0.267 (2)0.070 (10)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O(31)0.0273 (9)0.0244 (9)0.0200 (7)0.0009 (7)0.0043 (6)0.0005 (6)
O(35)0.0390 (10)0.0220 (10)0.0230 (10)0.0030 (10)0.0020 (10)0.0050 (10)
O(17)0.0570 (10)0.0290 (10)0.0240 (10)0.0070 (10)0.0050 (10)0.0060 (10)
C(1)0.0220 (10)0.0200 (10)0.0290 (10)0.0040 (10)0.0000 (10)0.0040 (10)
C(2)0.028 (2)0.0200 (10)0.0270 (10)0.0030 (10)0.0070 (10)0.0020 (10)
C(3)0.0270 (10)0.0190 (10)0.0200 (10)0.0030 (10)0.0030 (10)0.0010 (10)
C(32)0.031 (2)0.0340 (10)0.0250 (10)0.0020 (10)0.0010 (10)0.0030 (10)
C(33)0.033 (2)0.0230 (10)0.0370 (10)0.0050 (10)0.0050 (10)0.0010 (10)
C(34)0.038 (2)0.0220 (10)0.0310 (10)0.0000 (10)0.0090 (10)0.0070 (10)
C(4)0.0310 (10)0.0210 (10)0.0200 (10)0.0030 (10)0.0040 (10)0.0000 (10)
C(5)0.0250 (10)0.0220 (10)0.0200 (10)0.0040 (10)0.0030 (10)0.0010 (10)
C(6)0.0290 (10)0.0260 (10)0.0280 (10)0.0060 (10)0.0090 (10)0.0010 (10)
C(7)0.0250 (10)0.0240 (10)0.0300 (10)0.0010 (10)0.0070 (10)0.0020 (10)
C(8)0.0240 (10)0.0180 (10)0.0210 (10)0.0000 (10)0.0010 (10)0.0040 (10)
C(9)0.0230 (10)0.0180 (10)0.0180 (10)0.0020 (10)0.0000 (10)0.0000 (10)
C(10)0.0250 (10)0.0210 (10)0.0170 (10)0.0010 (10)0.0010 (10)0.0040 (10)
C(11)0.028 (2)0.0240 (10)0.0260 (10)0.0030 (10)0.0040 (10)0.0060 (10)
C(12)0.033 (2)0.0230 (10)0.0220 (10)0.0010 (10)0.0070 (10)0.0050 (10)
C(13)0.0300 (10)0.0200 (10)0.0200 (10)0.0030 (10)0.0020 (10)0.0000 (10)
C(131)0.053 (2)0.0250 (10)0.0240 (10)0.0060 (10)0.0080 (10)0.0030 (10)
C(14)0.0250 (10)0.0200 (10)0.0220 (10)0.0010 (10)0.0020 (10)0.0010 (10)
C(15)0.027 (2)0.0260 (10)0.0410 (10)0.0020 (10)0.0030 (10)0.0010 (10)
C(16)0.035 (2)0.0250 (10)0.0370 (10)0.0070 (10)0.0090 (10)0.0020 (10)
C(17)0.0370 (10)0.0210 (10)0.0230 (10)0.0050 (10)0.0050 (10)0.0010 (10)
C(20)0.036 (2)0.0220 (10)0.0210 (10)0.0000 (10)0.0020 (10)0.0020 (10)
C(21)0.039 (2)0.0230 (10)0.0350 (10)0.0040 (10)0.0040 (10)0.0020 (10)
C(22)0.036 (2)0.036 (2)0.054 (2)0.0040 (10)0.0080 (10)0.0120 (10)
Geometric parameters (Å, º) top
O(31)—C(3)1.419 (2)C(7)—H(7B)1.09 (2)
O(31)—C(32)1.425 (3)C(8)—C(9)1.537 (3)
O(35)—C(3)1.414 (3)C(8)—C(14)1.527 (3)
O(35)—C(34)1.425 (3)C(8)—H(8)1.09 (2)
O(17)—C(17)1.422 (3)C(9)—C(10)1.529 (3)
O(17)—H(17)0.93 (3)C(9)—C(11)1.532 (3)
C(1)—C(2)1.520 (3)C(9)—H(9)1.14 (3)
C(1)—C(10)1.505 (3)C(11)—H(11A)1.09 (3)
C(1)—H(1A)1.08 (3)C(11)—H(11B)1.11 (3)
C(1)—H(1B)1.12 (2)C(12)—C(13)1.527 (4)
C(2)—C(3)1.527 (3)C(12)—H(12A)1.05 (3)
C(2)—H(2A)1.05 (3)C(12)—H(12B)1.05 (3)
C(2)—H(2B)1.06 (3)C(13)—C(131)1.529 (3)
C(3)—C(4)1.516 (3)C(13)—C(14)1.539 (3)
C(32)—C(33)1.515 (3)C(131)—H(13A)1.05 (3)
C(32)—H(32A)1.06 (3)C(131)—H(13B)1.07 (3)
C(32)—H(32B)1.06 (3)C(131)—H(13C)1.05 (3)
C(33)—C(34)1.515 (3)C(14)—C(15)1.528 (4)
C(33)—H(33A)1.07 (3)C(14)—H(14)1.11 (2)
C(33)—H(33B)1.11 (3)C(15)—H(15A)1.05 (3)
C(34)—H(34A)1.08 (3)C(15)—H(15B)1.05 (3)
C(34)—H(34B)1.05 (3)C(16)—H(16A)0.99 (3)
C(4)—C(5)1.515 (3)C(16)—H(16B)1.10 (3)
C(4)—H(4A)1.06 (3)C(17)—C(20)1.516 (3)
C(4)—H(4B)1.07 (3)C(20)—C(21)1.329 (4)
C(5)—C(6)1.498 (3)C(20)—H(20)1.08 (2)
C(5)—C(10)1.342 (3)C(21)—C(22)1.494 (4)
C(6)—C(7)1.530 (3)C(21)—H(21)1.04 (3)
C(6)—H(6A)1.11 (3)C(22)—H(22A)1.07 (3)
C(6)—H(6B)1.06 (3)C(22)—H(22B)1.09 (4)
C(7)—C(8)1.518 (3)C(22)—H(22C)1.08 (4)
C(7)—H(7A)1.09 (3)
C(3)—O(31)—C(32)113.64 (17)C(8)—C(7)—H(7A)112.8 (14)
C(3)—O(35)—C(34)114.27 (17)C(8)—C(7)—H(7B)106.7 (13)
C(17)—O(17)—H(17)109.4 (18)H(7A)—C(7)—H(7B)108.9 (19)
C(2)—C(1)—C(10)112.58 (19)C(7)—C(8)—C(9)109.29 (18)
C(2)—C(1)—H(1A)108.0 (14)C(7)—C(8)—C(14)113.32 (19)
C(2)—C(1)—H(1B)110.5 (12)C(7)—C(8)—H(8)109.5 (12)
C(10)—C(1)—H(1A)109.7 (14)C(9)—C(8)—C(14)107.83 (18)
C(10)—C(1)—H(1B)113.0 (12)C(9)—C(8)—H(8)108.0 (12)
H(1A)—C(1)—H(1B)102.5 (17)C(14)—C(8)—H(8)108.8 (11)
C(1)—C(2)—C(3)110.89 (19)C(8)—C(9)—C(10)111.76 (18)
C(1)—C(2)—H(2A)109.5 (14)C(8)—C(9)—C(11)111.17 (18)
C(1)—C(2)—H(2B)111.8 (14)C(8)—C(9)—H(9)106.4 (13)
C(3)—C(2)—H(2A)107.5 (14)C(10)—C(9)—C(11)114.65 (18)
C(3)—C(2)—H(2B)113.7 (15)C(10)—C(9)—H(9)107.6 (12)
H(2A)—C(2)—H(2B)103.0 (19)C(11)—C(9)—H(9)104.6 (12)
O(31)—C(3)—O(35)110.73 (17)C(1)—C(10)—C(5)121.7 (2)
O(31)—C(3)—C(2)111.44 (17)C(1)—C(10)—C(9)116.46 (19)
O(31)—C(3)—C(4)106.57 (18)C(5)—C(10)—C(9)121.8 (2)
O(35)—C(3)—C(2)112.09 (18)C(9)—C(11)—H(11A)111.1 (13)
O(35)—C(3)—C(4)106.77 (17)C(9)—C(11)—H(11B)109.8 (12)
C(2)—C(3)—C(4)108.95 (19)H(11A)—C(11)—H(11B)106.5 (18)
O(31)—C(32)—C(33)110.4 (2)C(13)—C(12)—H(12A)109.6 (14)
O(31)—C(32)—H(32A)110.9 (15)C(13)—C(12)—H(12B)111.1 (14)
O(31)—C(32)—H(32B)104.7 (15)H(12A)—C(12)—H(12B)106.4 (19)
C(33)—C(32)—H(32A)110.3 (15)C(12)—C(13)—C(131)108.9 (2)
C(33)—C(32)—H(32B)115.9 (15)C(12)—C(13)—C(14)109.09 (18)
H(32A)—C(32)—H(32B)104 (2)C(131)—C(13)—C(14)112.5 (2)
C(32)—C(33)—C(34)109.1 (2)C(13)—C(131)—H(13A)109.5 (15)
C(32)—C(33)—H(33A)108.2 (15)C(13)—C(131)—H(13B)114.7 (16)
C(32)—C(33)—H(33B)107.2 (14)C(13)—C(131)—H(13C)113.5 (14)
C(34)—C(33)—H(33A)110.3 (15)H(13A)—C(131)—H(13B)105 (2)
C(34)—C(33)—H(33B)109.6 (14)H(13A)—C(131)—H(13C)107 (2)
H(33A)—C(33)—H(33B)112.4 (19)H(13B)—C(131)—H(13C)107 (2)
O(35)—C(34)—C(33)110.5 (2)C(8)—C(14)—C(13)113.54 (19)
O(35)—C(34)—H(34A)102.8 (15)C(8)—C(14)—C(15)119.7 (2)
O(35)—C(34)—H(34B)111.4 (16)C(8)—C(14)—H(14)106.5 (11)
C(33)—C(34)—H(34A)111.7 (14)C(13)—C(14)—C(15)104.55 (19)
C(33)—C(34)—H(34B)108.4 (16)C(13)—C(14)—H(14)103.9 (11)
H(34A)—C(34)—H(34B)112 (2)C(15)—C(14)—H(14)107.6 (12)
C(3)—C(4)—C(5)114.94 (19)C(14)—C(15)—H(15A)114.0 (14)
C(3)—C(4)—H(4A)108.8 (14)C(14)—C(15)—H(15B)111.2 (17)
C(3)—C(4)—H(4B)108.0 (13)H(15A)—C(15)—H(15B)102 (2)
C(5)—C(4)—H(4A)111.1 (14)H(16A)—C(16)—H(16B)105 (2)
C(5)—C(4)—H(4B)109.0 (13)O(17)—C(17)—C(20)107.92 (19)
H(4A)—C(4)—H(4B)104.5 (18)C(17)—C(20)—C(21)128.5 (2)
C(4)—C(5)—C(6)114.28 (19)C(17)—C(20)—H(20)113.8 (13)
C(4)—C(5)—C(10)122.5 (2)C(21)—C(20)—H(20)117.7 (13)
C(6)—C(5)—C(10)123.3 (2)C(20)—C(21)—C(22)128.9 (3)
C(5)—C(6)—C(7)113.1 (2)C(20)—C(21)—H(21)119.2 (17)
C(5)—C(6)—H(6A)112.9 (13)C(22)—C(21)—H(21)112.0 (16)
C(5)—C(6)—H(6B)107.6 (16)C(21)—C(22)—H(22A)114.5 (19)
C(7)—C(6)—H(6A)108.6 (13)C(21)—C(22)—H(22B)108.4 (19)
C(7)—C(6)—H(6B)109.6 (16)C(21)—C(22)—H(22C)112.5 (18)
H(6A)—C(6)—H(6B)104.6 (19)H(22A)—C(22)—H(22B)105 (3)
C(6)—C(7)—C(8)110.13 (19)H(22A)—C(22)—H(22C)115 (2)
C(6)—C(7)—H(7A)108.0 (14)H(22B)—C(22)—H(22C)101 (3)
C(6)—C(7)—H(7B)110.3 (14)

Experimental details

Crystal data
Chemical formulaC24H36O3
Mr372.53
Crystal system, space groupOrthorhombic, P212121
Temperature (K)100
a, b, c (Å)7.7228 (4), 14.2576 (8), 18.7153 (10)
V3)2060.72 (19)
Z4
Radiation typeCu Kα
µ (mm1)0.60
Crystal size (mm)0.25 × 0.10 × 0.10
Data collection
DiffractometerCCD
diffractometer
Absorption correction
No. of measured, independent and
observed [I > 2σ(I)] reflections
3729, 12736, 3194
Rint0.075
(sin θ/λ)max1)0.609
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.038, 0.036, 1.24
No. of reflections3194
No. of parameters389
Δρmax, Δρmin (e Å3)?, ?

Computer programs: Bruker SMART, Bruker SAINT, SHELXS97 (Sheldrick, 1990), Koritsanszky et al., (2003).

Selected geometric parameters (Å, º) top
O(31)—C(3)1.419 (2)C(7)—H(7B)1.09 (2)
O(31)—C(32)1.425 (3)C(8)—C(9)1.537 (3)
O(35)—C(3)1.414 (3)C(8)—C(14)1.527 (3)
O(35)—C(34)1.425 (3)C(8)—H(8)1.09 (2)
O(17)—C(17)1.422 (3)C(9)—C(10)1.529 (3)
O(17)—H(17)0.93 (3)C(9)—C(11)1.532 (3)
C(1)—C(2)1.520 (3)C(9)—H(9)1.14 (3)
C(1)—C(10)1.505 (3)C(11)—H(11A)1.09 (3)
C(1)—H(1A)1.08 (3)C(11)—H(11B)1.11 (3)
C(1)—H(1B)1.12 (2)C(12)—C(13)1.527 (4)
C(2)—C(3)1.527 (3)C(12)—H(12A)1.05 (3)
C(2)—H(2A)1.05 (3)C(12)—H(12B)1.05 (3)
C(2)—H(2B)1.06 (3)C(13)—C(131)1.529 (3)
C(3)—C(4)1.516 (3)C(13)—C(14)1.539 (3)
C(32)—C(33)1.515 (3)C(131)—H(13A)1.05 (3)
C(32)—H(32A)1.06 (3)C(131)—H(13B)1.07 (3)
C(32)—H(32B)1.06 (3)C(131)—H(13C)1.05 (3)
C(33)—C(34)1.515 (3)C(14)—C(15)1.528 (4)
C(33)—H(33A)1.07 (3)C(14)—H(14)1.11 (2)
C(33)—H(33B)1.11 (3)C(15)—H(15A)1.05 (3)
C(34)—H(34A)1.08 (3)C(15)—H(15B)1.05 (3)
C(34)—H(34B)1.05 (3)C(16)—H(16A)0.99 (3)
C(4)—C(5)1.515 (3)C(16)—H(16B)1.10 (3)
C(4)—H(4A)1.06 (3)C(17)—C(20)1.516 (3)
C(4)—H(4B)1.07 (3)C(20)—C(21)1.329 (4)
C(5)—C(6)1.498 (3)C(20)—H(20)1.08 (2)
C(5)—C(10)1.342 (3)C(21)—C(22)1.494 (4)
C(6)—C(7)1.530 (3)C(21)—H(21)1.04 (3)
C(6)—H(6A)1.11 (3)C(22)—H(22A)1.07 (3)
C(6)—H(6B)1.06 (3)C(22)—H(22B)1.09 (4)
C(7)—C(8)1.518 (3)C(22)—H(22C)1.08 (4)
C(7)—H(7A)1.09 (3)
C(3)—O(31)—C(32)113.64 (17)C(8)—C(7)—H(7A)112.8 (14)
C(3)—O(35)—C(34)114.27 (17)C(8)—C(7)—H(7B)106.7 (13)
C(17)—O(17)—H(17)109.4 (18)H(7A)—C(7)—H(7B)108.9 (19)
C(2)—C(1)—C(10)112.58 (19)C(7)—C(8)—C(9)109.29 (18)
C(2)—C(1)—H(1A)108.0 (14)C(7)—C(8)—C(14)113.32 (19)
C(2)—C(1)—H(1B)110.5 (12)C(7)—C(8)—H(8)109.5 (12)
C(10)—C(1)—H(1A)109.7 (14)C(9)—C(8)—C(14)107.83 (18)
C(10)—C(1)—H(1B)113.0 (12)C(9)—C(8)—H(8)108.0 (12)
H(1A)—C(1)—H(1B)102.5 (17)C(14)—C(8)—H(8)108.8 (11)
C(1)—C(2)—C(3)110.89 (19)C(8)—C(9)—C(10)111.76 (18)
C(1)—C(2)—H(2A)109.5 (14)C(8)—C(9)—C(11)111.17 (18)
C(1)—C(2)—H(2B)111.8 (14)C(8)—C(9)—H(9)106.4 (13)
C(3)—C(2)—H(2A)107.5 (14)C(10)—C(9)—C(11)114.65 (18)
C(3)—C(2)—H(2B)113.7 (15)C(10)—C(9)—H(9)107.6 (12)
H(2A)—C(2)—H(2B)103.0 (19)C(11)—C(9)—H(9)104.6 (12)
O(31)—C(3)—O(35)110.73 (17)C(1)—C(10)—C(5)121.7 (2)
O(31)—C(3)—C(2)111.44 (17)C(1)—C(10)—C(9)116.46 (19)
O(31)—C(3)—C(4)106.57 (18)C(5)—C(10)—C(9)121.8 (2)
O(35)—C(3)—C(2)112.09 (18)C(9)—C(11)—H(11A)111.1 (13)
O(35)—C(3)—C(4)106.77 (17)C(9)—C(11)—H(11B)109.8 (12)
C(2)—C(3)—C(4)108.95 (19)H(11A)—C(11)—H(11B)106.5 (18)
O(31)—C(32)—C(33)110.4 (2)C(13)—C(12)—H(12A)109.6 (14)
O(31)—C(32)—H(32A)110.9 (15)C(13)—C(12)—H(12B)111.1 (14)
O(31)—C(32)—H(32B)104.7 (15)H(12A)—C(12)—H(12B)106.4 (19)
C(33)—C(32)—H(32A)110.3 (15)C(12)—C(13)—C(131)108.9 (2)
C(33)—C(32)—H(32B)115.9 (15)C(12)—C(13)—C(14)109.09 (18)
H(32A)—C(32)—H(32B)104 (2)C(131)—C(13)—C(14)112.5 (2)
C(32)—C(33)—C(34)109.1 (2)C(13)—C(131)—H(13A)109.5 (15)
C(32)—C(33)—H(33A)108.2 (15)C(13)—C(131)—H(13B)114.7 (16)
C(32)—C(33)—H(33B)107.2 (14)C(13)—C(131)—H(13C)113.5 (14)
C(34)—C(33)—H(33A)110.3 (15)H(13A)—C(131)—H(13B)105 (2)
C(34)—C(33)—H(33B)109.6 (14)H(13A)—C(131)—H(13C)107 (2)
H(33A)—C(33)—H(33B)112.4 (19)H(13B)—C(131)—H(13C)107 (2)
O(35)—C(34)—C(33)110.5 (2)C(8)—C(14)—C(13)113.54 (19)
O(35)—C(34)—H(34A)102.8 (15)C(8)—C(14)—C(15)119.7 (2)
O(35)—C(34)—H(34B)111.4 (16)C(8)—C(14)—H(14)106.5 (11)
C(33)—C(34)—H(34A)111.7 (14)C(13)—C(14)—C(15)104.55 (19)
C(33)—C(34)—H(34B)108.4 (16)C(13)—C(14)—H(14)103.9 (11)
H(34A)—C(34)—H(34B)112 (2)C(15)—C(14)—H(14)107.6 (12)
C(3)—C(4)—C(5)114.94 (19)C(14)—C(15)—H(15A)114.0 (14)
C(3)—C(4)—H(4A)108.8 (14)C(14)—C(15)—H(15B)111.2 (17)
C(3)—C(4)—H(4B)108.0 (13)H(15A)—C(15)—H(15B)102 (2)
C(5)—C(4)—H(4A)111.1 (14)H(16A)—C(16)—H(16B)105 (2)
C(5)—C(4)—H(4B)109.0 (13)O(17)—C(17)—C(20)107.92 (19)
H(4A)—C(4)—H(4B)104.5 (18)C(17)—C(20)—C(21)128.5 (2)
C(4)—C(5)—C(6)114.28 (19)C(17)—C(20)—H(20)113.8 (13)
C(4)—C(5)—C(10)122.5 (2)C(21)—C(20)—H(20)117.7 (13)
C(6)—C(5)—C(10)123.3 (2)C(20)—C(21)—C(22)128.9 (3)
C(5)—C(6)—C(7)113.1 (2)C(20)—C(21)—H(21)119.2 (17)
C(5)—C(6)—H(6A)112.9 (13)C(22)—C(21)—H(21)112.0 (16)
C(5)—C(6)—H(6B)107.6 (16)C(21)—C(22)—H(22A)114.5 (19)
C(7)—C(6)—H(6A)108.6 (13)C(21)—C(22)—H(22B)108.4 (19)
C(7)—C(6)—H(6B)109.6 (16)C(21)—C(22)—H(22C)112.5 (18)
H(6A)—C(6)—H(6B)104.6 (19)H(22A)—C(22)—H(22B)105 (3)
C(6)—C(7)—C(8)110.13 (19)H(22A)—C(22)—H(22C)115 (2)
C(6)—C(7)—H(7A)108.0 (14)H(22B)—C(22)—H(22C)101 (3)
C(6)—C(7)—H(7B)110.3 (14)
 

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