Literature DB >> 23795046

Tetra-phenyl-phospho-nium iodide-1,3,5-tri-fluoro-2,4,6-tri-iodo-benzene-methanol (3/4/1).

Gabriella Cavallo1, Pierangelo Metrangolo, Tullio Pilati, Giuseppe Resnati, Giancarlo Terraneo.   

Abstract

The crystallization of a 1:1 molar solution of 1,3,5-tri-fluoro-2,4,6-di-iodo-benzene (TFTIB) and tetra-phenyl-phosponium iodide (TPPI) from methanol produced tetra-gonal needles of pure TPPI and tabular pseudo-hexa-gonal truncated bipyramids of the title compound, 3C24H20P(+)·3I(-)·4C6F3I3·CH4O or (TPPI)3(TFTIB)4·MeOH. The asymmetric unit is composed of six TPPI mol-ecules, eight TFTIB mol-ecules and two methanol mol-ecules, overall 16 constituents. The formation of the architecture is essentially guided by a number of C-I⋯I(-) halogen bonds (XB), whose lengths are in the range 3.276 (1)-3.625 (1) Å. Layers of supra-molecular polyanions are formed parallel to (10-1) wherein iodide anions function as penta-, tetra- or bidentate XB acceptors. The structure is not far from being P21/n, but the centrosymmetry is lost due to a different conformation of a single couple of cations and the small asymmetry in the formed supra-molecular anion. One methanol mol-ecule is hydrogen bonded to an iodide anion, while the second is linked to the first one via an O-H⋯O contact. This second methanol mol-ecule is more loosely pinned in its position than the first and presents very high anisotropic displacement parameters and a seeming shortening of the C-O bond length. The crystal studied was refined as a perfect inversion twin.

Entities:  

Year:  2013        PMID： 23795046      PMCID： PMC3685027          DOI： 10.1107/S1600536813012397

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN： 1600-5368


Related literature

For the structure of pure TPPI, see: Schweizer et al. (1989 ▶), for the structure of pure TFTIB, see: Nath et al. (2008 ▶); Reddy et al. (2006 ▶) and for the structure of TPPI/TFTIB·CHCl3, see: Metrangolo et al. (2008 ▶, 2009 ▶). For the use of TFTIB in crystal engineering based on halogen bonding, see: Lucassen et al. (2007 ▶).

Experimental

Crystal data

3C24H20P+·3I−·4C6F3I3·CH4O M = 3469.89 Monoclinic, a = 17.233 (3) Å b = 22.001 (4) Å c = 28.260 (5) Å β = 92.49 (2)° V = 10704 (3) Å3 Z = 4 Mo Kα radiation μ = 4.45 mm−1 T = 90 K 0.34 × 0.20 × 0.12 mm

Data collection

Bruker SMART APEX diffractometer Absorption correction: multi-scan (SADABS; Bruker, 1998) ▶ T min = 0.614, T max = 1.000 105822 measured reflections 28547 independent reflections 26385 reflections with I > 2σ(I) R int = 0.047

Refinement

R[F 2 > 2σ(F 2)] = 0.040 wR(F 2) = 0.081 S = 1.09 28547 reflections 2304 parameters 13 restraints H-atom parameters constrained Δρmax = 2.46 e Å−3 Δρmin = −0.89 e Å−3 Data collection: APEX2 (Bruker, 1998 ▶); cell refinement: SAINT (Bruker, 1998 ▶); data reduction: SAINT; program(s) used to solve structure: SIR2002 (Burla et al., 2003 ▶); program(s) used to refine structure: SHELXL2012 (Sheldrick, 2008) ▶; molecular graphics: ORTEP-3 for Windows (Farrugia, 2012 ▶) and Mercury (Macrae et al., 2006 ▶); software used to prepare material for publication: SHELXL2012. Click here for additional data file. Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S1600536813012397/im2426sup1.cif Click here for additional data file. Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536813012397/im2426Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
3C24H20P+·3I−·4C6F3I3·CH4OF(000) = 6408
Mr = 3469.89Dx = 2.153 Mg m−3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
a = 17.233 (3) ÅCell parameters from 23933 reflections
b = 22.001 (4) Åθ = 2.3–28.2°
c = 28.260 (5) ŵ = 4.45 mm−1
β = 92.49 (2)°T = 90 K
V = 10704 (3) Å3Irregular prism, colourless
Z = 40.34 × 0.20 × 0.12 mm
Bruker SMART APEX diffractometer26385 reflections with I > 2σ(I)
Radiation source: sealed tubeRint = 0.047
phi and ω scansθmax = 29.5°, θmin = 1.5°
Absorption correction: multi-scan (SADABS; Bruker, 1998)h = −23→23
Tmin = 0.614, Tmax = 1.000k = −30→30
105822 measured reflectionsl = −38→38
28547 independent reflections
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.040Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.081H-atom parameters constrained
S = 1.09w = 1/[σ2(Fo2) + (0.0397P)2 + 2.7944P] where P = (Fo2 + 2Fc2)/3
28547 reflections(Δ/σ)max = 0.002
2304 parametersΔρmax = 2.46 e Å−3
13 restraintsΔρmin = −0.89 e Å−3
Geometry. All e.s.d.'s 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 used only when they are defined by crystal symmetry.
xyzUiso*/Ueq
I10.48788 (4)0.42157 (3)0.87134 (2)0.02089 (12)
I20.35374 (3)0.60861 (3)0.45407 (2)0.02348 (13)
I31.27368 (3)0.08604 (3)0.68027 (2)0.02004 (12)
I40.99320 (4)0.58570 (3)0.63416 (2)0.02230 (12)
I51.15821 (3)0.42256 (3)1.04672 (2)0.02239 (12)
I60.22490 (3)0.91480 (3)0.81920 (2)0.01906 (11)
I1A0.53202 (4)0.48501 (3)0.76090 (2)0.02227 (12)
I2A0.78941 (3)0.56014 (3)0.63496 (2)0.02262 (12)
I3A0.45612 (3)0.56198 (3)0.55623 (2)0.02090 (12)
F1A0.6947 (3)0.5224 (2)0.72370 (17)0.0232 (11)
F2A0.6384 (3)0.5722 (3)0.56453 (17)0.0258 (12)
F3A0.4378 (3)0.5137 (3)0.66250 (18)0.0261 (12)
C1A0.5646 (5)0.5166 (4)0.6948 (3)0.0220 (19)
C2A0.6435 (5)0.5285 (4)0.6870 (3)0.0182 (18)
C3A0.6700 (5)0.5471 (4)0.6440 (3)0.0203 (18)
C4A0.6149 (5)0.5538 (4)0.6071 (3)0.0190 (18)
C5A0.5367 (5)0.5454 (4)0.6126 (3)0.0206 (19)
C6A0.5143 (5)0.5261 (4)0.6564 (3)0.0211 (19)
I1B0.56506 (3)0.28204 (3)0.84399 (2)0.02083 (12)
I2B0.74521 (3)0.04470 (3)0.86393 (2)0.02143 (12)
I3B0.63264 (3)0.13315 (3)0.67009 (2)0.01979 (12)
F1B0.6519 (3)0.1648 (2)0.88909 (17)0.0239 (12)
F2B0.7098 (3)0.0536 (2)0.75318 (17)0.0232 (11)
F3B0.5750 (3)0.2382 (2)0.73825 (18)0.0249 (12)
C1B0.6145 (6)0.2043 (4)0.8144 (3)0.0213 (19)
C2B0.6496 (5)0.1595 (4)0.8418 (3)0.0180 (18)
C3B0.6843 (4)0.1086 (4)0.8220 (3)0.0168 (17)
C4B0.6786 (5)0.1034 (4)0.7734 (3)0.0179 (18)
C5B0.6418 (5)0.1457 (4)0.7440 (3)0.0139 (16)
C6B0.6111 (5)0.1954 (4)0.7659 (3)0.0186 (18)
I1C1.13008 (3)0.17623 (3)0.64724 (2)0.01700 (11)
I2C0.99571 (3)0.43226 (3)0.61722 (2)0.02144 (12)
I3C0.79691 (3)0.21021 (3)0.57610 (2)0.02054 (12)
F1C1.1147 (3)0.3228 (2)0.6401 (2)0.0271 (12)
F2C0.8552 (3)0.3475 (2)0.58535 (18)0.0221 (11)
F3C0.9579 (3)0.1522 (2)0.60831 (19)0.0238 (12)
C1C1.0374 (5)0.2353 (4)0.6253 (3)0.0171 (17)
C2C1.0454 (5)0.2989 (4)0.6259 (3)0.0153 (17)
C3C0.9851 (5)0.3378 (4)0.6129 (3)0.0210 (19)
C4C0.9168 (5)0.3118 (4)0.5980 (3)0.0208 (19)
C5C0.9036 (5)0.2490 (4)0.5971 (3)0.0151 (16)
C6C0.9663 (5)0.2121 (4)0.6099 (3)0.0202 (18)
I1D0.70112 (3)0.39095 (3)0.29119 (2)0.02127 (12)
I2D0.46797 (3)0.48346 (3)0.42597 (2)0.02289 (12)
I3D0.62780 (4)0.24274 (3)0.46782 (2)0.03187 (15)
F1D0.5743 (3)0.4689 (2)0.33943 (18)0.0246 (12)
F2D0.5162 (3)0.3557 (3)0.47358 (18)0.0313 (13)
F3D0.7077 (3)0.2874 (3)0.3733 (2)0.0319 (13)
C1D0.6430 (6)0.3783 (4)0.3535 (3)0.023 (2)
C2D0.5865 (5)0.4198 (4)0.3668 (3)0.0183 (17)
C3D0.5445 (5)0.4137 (4)0.4063 (3)0.0223 (19)
C4D0.5575 (6)0.3628 (5)0.4349 (3)0.024 (2)
C5D0.6108 (6)0.3194 (4)0.4241 (3)0.025 (2)
C6D0.6530 (5)0.3285 (4)0.3842 (3)0.0216 (19)
I1E0.94880 (3)0.53018 (3)0.74804 (2)0.02023 (12)
I2E0.70087 (3)0.43824 (3)0.87455 (2)0.02251 (12)
I3E1.03676 (3)0.44957 (3)0.94998 (2)0.01902 (12)
F1E0.7889 (3)0.4850 (2)0.78615 (17)0.0225 (11)
F2E0.8554 (3)0.4246 (3)0.94140 (17)0.0258 (12)
F3E1.0459 (3)0.5047 (2)0.84530 (17)0.0212 (11)
C1E0.9178 (5)0.4964 (4)0.8141 (3)0.0208 (19)
C2E0.8435 (5)0.4781 (4)0.8222 (3)0.0173 (17)
C3E0.8193 (5)0.4568 (4)0.8646 (3)0.0194 (18)
C4E0.8754 (5)0.4481 (4)0.8995 (3)0.0216 (19)
C5E0.9531 (5)0.4632 (4)0.8941 (3)0.0210 (19)
C6E0.9722 (5)0.4882 (4)0.8515 (3)0.0179 (17)
I1F0.92817 (3)0.72748 (3)0.66130 (2)0.02239 (12)
I2F0.74139 (4)0.96267 (3)0.64622 (2)0.02765 (14)
I3F0.88425 (4)0.88532 (3)0.83422 (2)0.02367 (13)
F1F0.8317 (3)0.8415 (3)0.61781 (17)0.0276 (13)
F2F0.7977 (3)0.9593 (2)0.75376 (17)0.0224 (11)
F3F0.9392 (3)0.7780 (2)0.76541 (18)0.0249 (12)
C1F0.8849 (5)0.8085 (4)0.6916 (3)0.0187 (18)
C2F0.8428 (5)0.8504 (4)0.6649 (3)0.0191 (18)
C3F0.8112 (5)0.9015 (4)0.6852 (3)0.0158 (17)
C4F0.8269 (5)0.9101 (4)0.7332 (3)0.0206 (19)
C5F0.8692 (6)0.8698 (4)0.7614 (3)0.0212 (19)
C6F0.8972 (5)0.8186 (4)0.7394 (3)0.0191 (18)
I1G0.37461 (3)0.82873 (2)0.85027 (2)0.01662 (11)
I2G0.50870 (3)0.57598 (2)0.89093 (2)0.01950 (12)
I3G0.71177 (3)0.80152 (3)0.91375 (2)0.02290 (12)
F1G0.3906 (3)0.6839 (2)0.86649 (19)0.0234 (11)
F2G0.6546 (3)0.6628 (2)0.91318 (18)0.0228 (11)
F3G0.5507 (3)0.8559 (2)0.87860 (18)0.0208 (11)
C1G0.4685 (5)0.7711 (4)0.8710 (3)0.0169 (17)
C2G0.4618 (5)0.7088 (5)0.8758 (3)0.024 (2)
C3G0.5223 (5)0.6711 (4)0.8891 (3)0.0156 (17)
C4G0.5937 (5)0.6979 (4)0.8992 (3)0.0182 (18)
C5G0.6062 (5)0.7599 (4)0.8954 (3)0.0178 (18)
C6G0.5414 (5)0.7948 (4)0.8818 (3)0.0172 (17)
I1H0.79723 (3)0.61341 (3)1.21145 (2)0.02091 (12)
I2H1.03764 (3)0.54967 (3)1.07214 (2)0.02596 (13)
I3H0.84358 (5)0.77698 (4)1.03897 (3)0.04102 (18)
F1H0.9330 (3)0.5503 (2)1.15952 (18)0.0238 (11)
F2H0.9701 (3)0.6751 (3)1.02808 (19)0.0356 (14)
F3H0.7745 (3)0.7220 (3)1.1333 (2)0.0332 (14)
C1H0.8539 (5)0.6365 (4)1.1490 (3)0.0203 (18)
C2H0.9139 (5)0.5993 (4)1.1339 (3)0.0209 (19)
C3H0.9539 (5)0.6116 (4)1.0934 (3)0.024 (2)
C4H0.9326 (6)0.6627 (4)1.0677 (3)0.026 (2)
C5H0.8724 (6)0.7001 (4)1.0805 (3)0.025 (2)
C6H0.8339 (5)0.6860 (4)1.1209 (3)0.024 (2)
P1I0.39219 (13)0.31893 (10)0.61178 (7)0.0148 (4)
C1I0.3701 (6)0.2518 (4)0.5784 (3)0.0213 (19)
C2I0.4271 (6)0.2152 (5)0.5598 (4)0.031 (2)
H2I0.48020.22620.56440.038*
C3I0.4077 (7)0.1641 (5)0.5349 (4)0.042 (3)
H3I0.44690.13980.52170.050*
C4I0.3277 (7)0.1471 (5)0.5290 (3)0.035 (3)
H4I0.31320.11130.51190.042*
C5I0.2724 (6)0.1829 (5)0.5481 (3)0.034 (3)
H5I0.21950.17110.54460.041*
C6I0.2911 (6)0.2353 (4)0.5721 (3)0.023 (2)
H6I0.25150.26010.58440.028*
C7I0.4932 (5)0.3383 (4)0.6067 (3)0.0139 (16)
C8I0.5471 (5)0.2992 (4)0.6286 (3)0.0212 (19)
H8I0.53020.26610.64710.025*
C9I0.6251 (5)0.3090 (5)0.6231 (3)0.028 (2)
H9I0.66240.28260.63790.033*
C10I0.6488 (5)0.3572 (4)0.5961 (4)0.026 (2)
H10I0.70250.36330.59150.031*
C11I0.5958 (6)0.3959 (5)0.5763 (3)0.028 (2)
H11I0.61300.42970.55860.033*
C12I0.5162 (5)0.3871 (4)0.5812 (3)0.0223 (19)
H12I0.47930.41450.56720.027*
C13I0.3303 (5)0.3780 (4)0.5895 (3)0.0211 (19)
C14I0.3296 (5)0.3919 (5)0.5406 (3)0.024 (2)
H14I0.36290.37060.52040.029*
C15I0.2801 (6)0.4370 (6)0.5222 (4)0.041 (3)
H15I0.28050.44800.48970.049*
C16I0.2298 (7)0.4657 (6)0.5525 (5)0.050 (3)
H16I0.19550.49600.53990.060*
C17I0.2279 (7)0.4517 (6)0.6001 (4)0.045 (3)
H17I0.19180.47120.61960.054*
C18I0.2787 (6)0.4093 (5)0.6187 (4)0.038 (3)
H18I0.27940.40080.65170.046*
C19I0.3772 (5)0.3061 (4)0.6735 (3)0.0139 (16)
C20I0.3472 (5)0.2519 (4)0.6890 (3)0.0182 (18)
H20I0.33250.22070.66710.022*
C21I0.3388 (5)0.2437 (4)0.7379 (3)0.0183 (18)
H21I0.31930.20640.74940.022*
C22I0.3593 (5)0.2905 (5)0.7695 (3)0.026 (2)
H22I0.35160.28580.80240.031*
C23I0.3908 (6)0.3435 (5)0.7527 (4)0.029 (2)
H23I0.40610.37460.77450.035*
C24I0.4005 (6)0.3522 (5)0.7057 (3)0.027 (2)
H24I0.42270.38880.69470.033*
P1J0.42376 (13)0.06838 (10)0.93211 (8)0.0172 (4)
C1J0.4271 (5)0.0734 (4)0.8694 (3)0.0168 (17)
C2J0.4132 (5)0.0198 (5)0.8435 (3)0.026 (2)
H2J0.4055−0.01780.85920.031*
C3J0.4111 (6)0.0232 (6)0.7935 (3)0.035 (3)
H3J0.3975−0.01130.77470.042*
C4J0.4295 (6)0.0790 (7)0.7722 (4)0.045 (3)
H4J0.43140.08120.73870.054*
C5J0.4445 (5)0.1299 (5)0.7984 (4)0.035 (3)
H5J0.45550.16700.78290.042*
C6J0.4439 (5)0.1285 (4)0.8477 (3)0.023 (2)
H6J0.45470.16400.86590.028*
C7J0.4566 (5)0.1383 (4)0.9591 (3)0.0222 (19)
C8J0.4071 (7)0.1885 (5)0.9574 (4)0.034 (2)
H8J0.35650.18480.94290.040*
C9J0.4308 (7)0.2431 (5)0.9765 (4)0.044 (3)
H9J0.39690.27710.97610.052*
C10J0.5073 (7)0.2471 (5)0.9967 (4)0.036 (3)
H10J0.52490.28501.00910.044*
C11J0.5556 (6)0.1993 (5)0.9989 (4)0.034 (2)
H11J0.60650.20351.01290.041*
C12J0.5306 (6)0.1433 (4)0.9804 (3)0.023 (2)
H12J0.56390.10890.98240.028*
C13J0.3274 (5)0.0540 (4)0.9499 (3)0.0199 (18)
C14J0.2718 (5)0.0304 (4)0.9177 (3)0.0209 (19)
H14J0.28380.02490.88550.025*
C15J0.1975 (5)0.0149 (4)0.9330 (3)0.0178 (18)
H15J0.1589−0.00080.91130.021*
C16J0.1820 (5)0.0230 (4)0.9807 (3)0.0232 (19)
H16J0.13220.01260.99150.028*
C17J0.2380 (5)0.0460 (4)1.0126 (3)0.023 (2)
H17J0.22680.05061.04500.028*
C18J0.3105 (6)0.0623 (5)0.9972 (3)0.026 (2)
H18J0.34840.07911.01880.031*
C19J0.4862 (5)0.0074 (4)0.9515 (3)0.0202 (18)
C20J0.4632 (6)−0.0339 (4)0.9848 (3)0.024 (2)
H20J0.4131−0.03080.99740.029*
C21J0.5139 (7)−0.0805 (4)1.0000 (3)0.032 (2)
H21J0.4986−0.10971.02250.038*
C22J0.5880 (7)−0.0830 (5)0.9811 (3)0.034 (2)
H22J0.6240−0.11300.99230.040*
C23J0.6093 (6)−0.0432 (4)0.9469 (4)0.030 (2)
H23J0.6587−0.04690.93350.036*
C24J0.5589 (5)0.0025 (4)0.9318 (3)0.024 (2)
H24J0.57360.03040.90810.028*
P1K0.08894 (13)0.76538 (11)0.21289 (8)0.0178 (5)
C1K0.1611 (5)0.8145 (4)0.2413 (3)0.0179 (18)
C2K0.2338 (5)0.8187 (4)0.2229 (3)0.0200 (18)
H2K0.24450.79830.19430.024*
C3K0.2909 (6)0.8528 (4)0.2464 (3)0.026 (2)
H3K0.34130.85550.23420.031*
C4K0.2739 (6)0.8838 (4)0.2886 (3)0.024 (2)
H4K0.31280.90670.30550.029*
C5K0.1997 (6)0.8800 (4)0.3045 (3)0.028 (2)
H5K0.18750.90190.33220.034*
C6K0.1427 (6)0.8458 (4)0.2821 (3)0.025 (2)
H6K0.09210.84360.29390.029*
C7K0.1010 (5)0.6905 (4)0.2381 (3)0.0178 (18)
C8K0.1352 (5)0.6819 (4)0.2830 (3)0.024 (2)
H8K0.15550.71580.30030.028*
C9K0.1398 (5)0.6255 (4)0.3024 (3)0.0223 (19)
H9K0.16420.62010.33290.027*
C10K0.1094 (5)0.5762 (4)0.2782 (3)0.024 (2)
H10K0.11060.53730.29280.029*
C11K0.0771 (5)0.5825 (4)0.2330 (3)0.0226 (19)
H11K0.05890.54780.21590.027*
C12K0.0714 (5)0.6406 (4)0.2124 (3)0.0228 (19)
H12K0.04800.64590.18160.027*
C13K0.1026 (5)0.7593 (4)0.1501 (3)0.0193 (18)
C14K0.1595 (5)0.7210 (4)0.1342 (3)0.0238 (19)
H14K0.18950.69690.15610.029*
C15K0.1725 (6)0.7180 (5)0.0863 (3)0.027 (2)
H15K0.21160.69170.07540.033*
C16K0.1300 (6)0.7526 (4)0.0544 (3)0.027 (2)
H16K0.14030.75130.02170.032*
C17K0.0718 (5)0.7893 (4)0.0703 (3)0.026 (2)
H17K0.04110.81220.04800.031*
C18K0.0569 (5)0.7938 (4)0.1181 (3)0.0224 (19)
H18K0.01690.81950.12870.027*
C19K−0.0049 (5)0.7961 (4)0.2231 (3)0.0176 (17)
C20K−0.0662 (5)0.7575 (4)0.2355 (3)0.0225 (19)
H20K−0.05700.71520.24000.027*
C21K−0.1390 (5)0.7809 (5)0.2409 (3)0.026 (2)
H21K−0.18050.75470.24850.032*
C22K−0.1524 (5)0.8426 (5)0.2353 (4)0.029 (2)
H22K−0.20300.85870.23880.035*
C23K−0.0919 (6)0.8806 (4)0.2245 (4)0.032 (2)
H23K−0.10050.92310.22170.038*
C24K−0.0193 (6)0.8573 (4)0.2178 (4)0.028 (2)
H24K0.02150.88370.20950.034*
P1L0.12556 (13)0.68545 (10)0.88726 (8)0.0172 (4)
C1L0.1517 (6)0.7546 (4)0.9187 (3)0.025 (2)
C2L0.0998 (7)0.7990 (4)0.9281 (3)0.031 (2)
H2L0.04690.79450.91770.037*
C3L0.1236 (7)0.8518 (5)0.9530 (4)0.037 (3)
H3L0.08700.88260.95990.044*
C4L0.1999 (7)0.8580 (5)0.9671 (3)0.036 (3)
H4L0.21600.89350.98390.044*
C5L0.2536 (7)0.8146 (5)0.9577 (3)0.038 (3)
H5L0.30640.82010.96770.046*
C6L0.2304 (6)0.7616 (5)0.9330 (3)0.027 (2)
H6L0.26720.73110.92620.01 (2)*
C7L0.0247 (5)0.6711 (4)0.8940 (3)0.0176 (17)
C8L−0.0295 (6)0.7069 (5)0.8693 (3)0.027 (2)
H8L−0.01270.73580.84700.033*
C9L−0.1070 (6)0.7010 (5)0.8770 (4)0.033 (2)
H9L−0.14370.72650.86060.039*
C10L−0.1321 (6)0.6575 (5)0.9088 (4)0.034 (2)
H10L−0.18570.65420.91480.040*
C11L−0.0797 (5)0.6194 (4)0.9313 (3)0.025 (2)
H11L−0.09760.58790.95110.031*
C12L−0.0001 (5)0.6265 (5)0.9253 (3)0.024 (2)
H12L0.03650.60150.94210.02 (3)*
C13L0.1857 (5)0.6259 (4)0.9115 (3)0.0188 (18)
C14L0.1893 (6)0.6162 (5)0.9605 (3)0.030 (2)
H14L0.15890.64040.98040.036*
C15L0.2373 (7)0.5711 (5)0.9798 (4)0.043 (3)
H15L0.24040.56461.01310.051*
C16L0.2804 (7)0.5361 (6)0.9504 (5)0.052 (4)
H16L0.31250.50470.96360.062*
C17L0.2779 (7)0.5458 (5)0.9023 (5)0.043 (3)
H17L0.30900.52190.88260.051*
C18L0.2294 (6)0.5910 (5)0.8823 (4)0.028 (2)
H18L0.22670.59740.84900.034*
C19L0.1375 (5)0.6942 (4)0.8255 (3)0.0200 (18)
C20L0.1712 (6)0.7468 (4)0.8073 (3)0.025 (2)
H20L0.19150.77750.82800.030*
C21L0.1745 (6)0.7536 (4)0.7582 (4)0.030 (2)
H21L0.19510.78990.74550.036*
C22L0.1481 (5)0.7083 (5)0.7282 (3)0.025 (2)
H22L0.15220.71320.69500.030*
C23L0.1155 (6)0.6554 (5)0.7457 (3)0.029 (2)
H23L0.09750.62420.72470.035*
C24L0.1098 (6)0.6493 (4)0.7946 (3)0.024 (2)
H24L0.08660.61380.80690.029*
P1M0.05641 (14)0.93686 (11)0.56977 (8)0.0220 (5)
C1M0.0547 (5)0.9384 (5)0.6339 (3)0.023 (2)
C2M0.0602 (5)0.9943 (5)0.6557 (3)0.027 (2)
H2M0.06101.03030.63710.032*
C3M0.0645 (5)0.9981 (6)0.7044 (4)0.033 (3)
H3M0.06811.03670.71940.040*
C4M0.0637 (6)0.9467 (6)0.7310 (4)0.035 (3)
H4M0.06690.94930.76460.042*
C5M0.0582 (6)0.8902 (6)0.7089 (4)0.034 (2)
H5M0.05640.85430.72750.041*
C6M0.0554 (6)0.8861 (5)0.6606 (4)0.031 (2)
H6M0.05400.84750.64570.037*
C7M0.0265 (6)0.8646 (5)0.5464 (3)0.028 (2)
C8M0.0779 (8)0.8152 (5)0.5505 (5)0.048 (3)
H8M0.12780.82020.56570.058*
C9M0.0553 (8)0.7589 (6)0.5324 (5)0.056 (4)
H9M0.09040.72570.53480.067*
C10M−0.0163 (8)0.7506 (6)0.5112 (5)0.053 (4)
H10M−0.03140.71150.50000.063*
C11M−0.0673 (8)0.7992 (6)0.5059 (4)0.049 (3)
H11M−0.11650.79400.49000.059*
C12M−0.0456 (6)0.8553 (5)0.5242 (4)0.036 (3)
H12M−0.08110.88830.52150.044*
C13M0.1524 (5)0.9524 (4)0.5515 (3)0.025 (2)
C14M0.2079 (5)0.9785 (4)0.5818 (3)0.0191 (18)
H14M0.19670.98650.61380.023*
C15M0.2796 (5)0.9928 (4)0.5653 (3)0.0226 (19)
H15M0.31751.01120.58610.027*
C16M0.2974 (5)0.9811 (5)0.5195 (3)0.026 (2)
H16M0.34780.98990.50900.031*
C17M0.2406 (6)0.9559 (5)0.4879 (4)0.035 (2)
H17M0.25190.94950.45570.042*
C18M0.1682 (6)0.9405 (5)0.5038 (3)0.035 (3)
H18M0.13010.92230.48310.042*
C19M−0.0092 (6)0.9938 (4)0.5484 (3)0.0222 (19)
C20M0.0078 (7)1.0319 (5)0.5096 (3)0.035 (3)
H20M0.05581.02840.49450.041*
C21M−0.0465 (7)1.0737 (5)0.4944 (4)0.038 (3)
H21M−0.03491.09950.46880.045*
C22M−0.1161 (7)1.0800 (5)0.5143 (4)0.036 (3)
H22M−0.15201.10980.50270.043*
C23M−0.1349 (6)1.0426 (5)0.5520 (4)0.033 (2)
H23M−0.18371.04600.56610.040*
C24M−0.0802 (6)1.0000 (4)0.5683 (4)0.029 (2)
H24M−0.09230.97440.59400.034*
P1N0.40258 (14)0.25108 (11)1.28879 (8)0.0211 (5)
C1N0.3412 (5)0.1999 (4)1.2568 (3)0.0216 (19)
C2N0.2597 (6)0.2032 (5)1.2610 (3)0.031 (2)
H2N0.23800.23041.28290.037*
C3N0.2120 (6)0.1659 (5)1.2324 (4)0.034 (2)
H3N0.15730.16871.23470.040*
C4N0.2405 (6)0.1265 (5)1.2019 (3)0.029 (2)
H4N0.20610.10141.18340.034*
C5N0.3201 (7)0.1216 (5)1.1971 (4)0.036 (3)
H5N0.34010.09341.17530.043*
C6N0.3702 (6)0.1581 (5)1.2241 (3)0.026 (2)
H6N0.42460.15491.22060.031*
C7N0.4024 (5)0.3228 (4)1.2601 (3)0.023 (2)
C8N0.4579 (7)0.3662 (5)1.2737 (4)0.041 (3)
H8N0.49760.35641.29680.049*
C9N0.4557 (7)0.4229 (6)1.2539 (4)0.043 (3)
H9N0.49220.45291.26430.051*
C10N0.4000 (6)0.4367 (5)1.2184 (3)0.028 (2)
H10N0.39930.47591.20430.033*
C11N0.3468 (6)0.3948 (4)1.2038 (3)0.026 (2)
H11N0.30920.40481.17940.032*
C12N0.3464 (6)0.3372 (4)1.2241 (3)0.025 (2)
H12N0.30880.30791.21370.029*
C13N0.3653 (6)0.2607 (5)1.3474 (3)0.029 (2)
C14N0.3746 (6)0.3136 (4)1.3719 (3)0.025 (2)
H14N0.39790.34761.35740.030*
C15N0.3501 (6)0.3182 (5)1.4180 (4)0.036 (3)
H15N0.35630.35551.43470.043*
C16N0.3180 (7)0.2704 (5)1.4389 (4)0.038 (3)
H16N0.30410.27351.47100.046*
C17N0.3046 (6)0.2170 (5)1.4149 (4)0.036 (2)
H17N0.27870.18431.42950.043*
C18N0.3293 (6)0.2115 (5)1.3696 (4)0.035 (2)
H18N0.32200.17421.35310.041*
C19N0.4986 (5)0.2233 (4)1.2934 (3)0.026 (2)
C20N0.5469 (6)0.2317 (6)1.2563 (4)0.045 (3)
H20N0.52850.25411.22940.054*
C21N0.6224 (6)0.2079 (7)1.2574 (4)0.047 (3)
H21N0.65570.21461.23200.057*
C22N0.6473 (7)0.1735 (6)1.2975 (4)0.044 (3)
H22N0.69740.15521.29850.053*
C23N0.6003 (6)0.1660 (5)1.3353 (4)0.035 (2)
H23N0.61870.14371.36230.042*
C24N0.5261 (6)0.1907 (5)1.3342 (4)0.033 (2)
H24N0.49410.18591.36050.039*
O1S0.2860 (9)0.4190 (7)0.8386 (5)0.124 (5)
H1S0.33450.42030.84560.185*
C1S0.2488 (16)0.3864 (13)0.8752 (9)0.145 (8)
H11S0.20020.38480.86860.217*
H12S0.25690.40450.90150.217*
H13S0.26700.35060.87710.217*
O2S0.2281 (15)0.5108 (13)0.7859 (6)0.232 (9)
H2S0.24530.48220.80360.348*
C2S0.257 (3)0.505 (3)0.7458 (13)0.260 (12)
H21S0.24010.53350.72760.390*
H22S0.24360.47100.73400.390*
H23S0.30600.50710.74880.390*
U11U22U33U12U13U23
I10.0303 (3)0.0157 (3)0.0168 (3)0.0010 (2)0.0020 (2)−0.0018 (2)
I20.0202 (3)0.0338 (3)0.0161 (3)0.0116 (3)−0.0037 (2)0.0005 (2)
I30.0193 (3)0.0168 (3)0.0236 (3)0.0046 (2)−0.0036 (2)−0.0025 (2)
I40.0320 (3)0.0160 (3)0.0192 (3)0.0014 (2)0.0048 (2)−0.0020 (2)
I50.0170 (3)0.0310 (3)0.0189 (3)0.0064 (2)−0.0020 (2)0.0058 (2)
I60.0202 (3)0.0154 (3)0.0214 (3)0.0019 (2)−0.0011 (2)−0.0017 (2)
I1A0.0296 (3)0.0223 (3)0.0145 (3)−0.0053 (2)−0.0040 (2)0.0031 (2)
I2A0.0212 (3)0.0237 (3)0.0227 (3)0.0015 (2)−0.0021 (2)−0.0012 (2)
I3A0.0241 (3)0.0243 (3)0.0137 (3)0.0033 (2)−0.0057 (2)0.0007 (2)
F1A0.022 (3)0.029 (3)0.018 (2)−0.004 (2)−0.009 (2)0.001 (2)
F2A0.029 (3)0.032 (3)0.017 (2)0.002 (2)0.002 (2)0.006 (2)
F3A0.020 (3)0.036 (3)0.022 (3)−0.008 (2)−0.003 (2)0.005 (2)
C1A0.025 (5)0.020 (5)0.021 (4)−0.004 (4)−0.004 (4)0.003 (4)
C2A0.033 (5)0.014 (4)0.007 (4)−0.005 (4)−0.009 (3)−0.002 (3)
C3A0.020 (4)0.022 (5)0.019 (4)−0.001 (4)−0.004 (3)−0.003 (3)
C4A0.024 (4)0.020 (4)0.013 (4)0.004 (4)0.002 (3)−0.005 (3)
C5A0.018 (4)0.023 (5)0.019 (4)0.002 (4)−0.013 (3)−0.005 (4)
C6A0.027 (5)0.013 (4)0.022 (4)0.002 (4)−0.002 (4)0.002 (3)
I1B0.0236 (3)0.0159 (3)0.0233 (3)0.0014 (2)0.0032 (2)−0.0047 (2)
I2B0.0204 (3)0.0221 (3)0.0214 (3)0.0045 (2)−0.0033 (2)−0.0011 (2)
I3B0.0247 (3)0.0176 (3)0.0171 (3)0.0023 (2)0.0002 (2)−0.0003 (2)
F1B0.030 (3)0.023 (3)0.019 (3)0.006 (2)0.003 (2)−0.002 (2)
F2B0.028 (3)0.018 (3)0.023 (3)0.011 (2)0.001 (2)−0.002 (2)
F3B0.032 (3)0.017 (3)0.026 (3)0.011 (2)−0.001 (2)0.003 (2)
C1B0.032 (5)0.017 (4)0.016 (4)0.000 (4)0.003 (4)−0.003 (3)
C2B0.016 (4)0.015 (4)0.022 (4)0.002 (3)0.001 (3)0.000 (3)
C3B0.007 (4)0.023 (4)0.020 (4)−0.002 (3)−0.004 (3)0.002 (3)
C4B0.007 (4)0.018 (4)0.029 (5)0.003 (3)0.004 (3)−0.008 (4)
C5B0.013 (4)0.017 (4)0.012 (4)−0.001 (3)0.004 (3)0.000 (3)
C6B0.013 (4)0.014 (4)0.028 (5)0.000 (3)−0.003 (3)0.005 (3)
I1C0.0132 (2)0.0154 (3)0.0223 (3)0.0010 (2)0.0003 (2)0.0007 (2)
I2C0.0235 (3)0.0142 (3)0.0265 (3)0.0002 (2)−0.0016 (2)0.0015 (2)
I3C0.0140 (3)0.0242 (3)0.0231 (3)−0.0012 (2)−0.0030 (2)−0.0014 (2)
F1C0.016 (3)0.020 (3)0.044 (3)−0.004 (2)−0.008 (2)0.003 (2)
F2C0.017 (3)0.021 (3)0.028 (3)0.009 (2)−0.002 (2)0.003 (2)
F3C0.020 (3)0.018 (3)0.033 (3)−0.002 (2)0.000 (2)0.002 (2)
C1C0.019 (4)0.013 (4)0.020 (4)−0.002 (3)0.007 (3)0.003 (3)
C2C0.010 (4)0.015 (4)0.022 (4)−0.001 (3)−0.001 (3)0.001 (3)
C3C0.018 (4)0.022 (5)0.023 (5)0.003 (4)−0.001 (4)0.009 (4)
C4C0.020 (4)0.018 (4)0.024 (5)0.004 (4)−0.004 (4)0.004 (4)
C5C0.012 (4)0.017 (4)0.016 (4)−0.001 (3)0.003 (3)0.000 (3)
C6C0.024 (5)0.017 (4)0.020 (4)−0.002 (4)0.004 (4)−0.004 (3)
I1D0.0236 (3)0.0177 (3)0.0228 (3)0.0031 (2)0.0039 (2)−0.0027 (2)
I2D0.0191 (3)0.0272 (3)0.0224 (3)0.0016 (2)0.0007 (2)−0.0070 (2)
I3D0.0444 (4)0.0283 (3)0.0224 (3)0.0031 (3)−0.0040 (3)0.0048 (3)
F1D0.028 (3)0.021 (3)0.025 (3)0.002 (2)0.005 (2)0.000 (2)
F2D0.032 (3)0.044 (4)0.017 (3)0.006 (3)0.003 (2)0.006 (2)
F3D0.041 (3)0.023 (3)0.032 (3)0.013 (3)0.006 (3)0.005 (2)
C1D0.027 (5)0.022 (5)0.020 (4)−0.009 (4)0.001 (4)−0.003 (4)
C2D0.020 (4)0.017 (4)0.017 (4)−0.008 (4)−0.004 (3)−0.003 (3)
C3D0.019 (4)0.024 (5)0.024 (4)−0.004 (4)−0.002 (4)−0.005 (4)
C4D0.026 (5)0.035 (5)0.010 (4)−0.005 (4)−0.003 (3)0.000 (4)
C5D0.037 (6)0.023 (5)0.015 (4)0.000 (4)−0.006 (4)0.002 (4)
C6D0.027 (5)0.021 (5)0.016 (4)0.004 (4)−0.010 (4)−0.007 (3)
I1E0.0245 (3)0.0190 (3)0.0169 (3)−0.0014 (2)−0.0028 (2)0.0031 (2)
I2E0.0194 (3)0.0265 (3)0.0213 (3)−0.0018 (2)−0.0018 (2)−0.0018 (2)
I3E0.0195 (3)0.0204 (3)0.0166 (3)0.0023 (2)−0.0054 (2)0.0000 (2)
F1E0.020 (3)0.028 (3)0.018 (2)−0.001 (2)−0.009 (2)0.005 (2)
F2E0.027 (3)0.034 (3)0.016 (2)0.003 (2)−0.003 (2)0.002 (2)
F3E0.018 (3)0.027 (3)0.018 (2)−0.003 (2)−0.002 (2)0.003 (2)
C1E0.027 (5)0.020 (5)0.015 (4)−0.009 (4)−0.001 (3)0.001 (3)
C2E0.019 (4)0.021 (4)0.012 (4)0.008 (3)−0.005 (3)0.006 (3)
C3E0.025 (5)0.016 (4)0.016 (4)0.006 (4)−0.006 (3)−0.005 (3)
C4E0.028 (5)0.020 (5)0.016 (4)0.009 (4)−0.007 (4)−0.003 (3)
C5E0.028 (5)0.021 (5)0.014 (4)0.011 (4)−0.002 (4)−0.002 (3)
C6E0.016 (4)0.010 (4)0.027 (4)−0.001 (3)−0.003 (3)−0.003 (3)
I1F0.0242 (3)0.0181 (3)0.0251 (3)0.0034 (2)0.0044 (2)−0.0045 (2)
I2F0.0270 (3)0.0275 (3)0.0279 (3)0.0109 (3)−0.0051 (3)−0.0034 (3)
I3F0.0332 (3)0.0199 (3)0.0180 (3)0.0018 (2)0.0024 (2)−0.0003 (2)
F1F0.032 (3)0.034 (3)0.016 (3)0.012 (3)−0.005 (2)−0.006 (2)
F2F0.031 (3)0.017 (3)0.020 (3)0.005 (2)0.008 (2)−0.003 (2)
F3F0.036 (3)0.018 (3)0.021 (3)0.009 (2)0.000 (2)0.001 (2)
C1F0.015 (4)0.016 (4)0.027 (5)−0.004 (3)0.013 (3)−0.003 (3)
C2F0.017 (4)0.020 (4)0.021 (4)−0.003 (3)0.006 (3)−0.006 (3)
C3F0.016 (4)0.008 (4)0.024 (4)0.003 (3)0.005 (3)−0.002 (3)
C4F0.025 (5)0.014 (4)0.024 (4)−0.003 (4)0.012 (4)−0.006 (3)
C5F0.032 (5)0.011 (4)0.021 (4)−0.009 (4)0.007 (4)−0.001 (3)
C6F0.024 (5)0.022 (5)0.012 (4)−0.003 (4)0.006 (3)0.003 (3)
I1G0.0150 (3)0.0153 (3)0.0195 (3)−0.0008 (2)0.0000 (2)0.0003 (2)
I2G0.0212 (3)0.0137 (3)0.0235 (3)−0.0001 (2)0.0001 (2)−0.0009 (2)
I3G0.0160 (3)0.0248 (3)0.0274 (3)−0.0037 (2)−0.0052 (2)0.0023 (2)
F1G0.017 (3)0.020 (3)0.033 (3)−0.005 (2)−0.002 (2)0.002 (2)
F2G0.014 (2)0.024 (3)0.030 (3)0.002 (2)−0.004 (2)0.002 (2)
F3G0.019 (3)0.013 (2)0.030 (3)−0.002 (2)−0.004 (2)0.006 (2)
C1G0.010 (4)0.025 (5)0.016 (4)−0.005 (3)0.001 (3)0.000 (3)
C2G0.024 (5)0.030 (5)0.017 (4)−0.007 (4)−0.002 (4)−0.007 (4)
C3G0.021 (4)0.008 (4)0.017 (4)−0.001 (3)0.005 (3)0.004 (3)
C4G0.019 (4)0.026 (5)0.010 (4)0.002 (4)0.001 (3)0.001 (3)
C5G0.019 (4)0.023 (5)0.012 (4)−0.004 (4)0.002 (3)−0.006 (3)
C6G0.020 (4)0.017 (4)0.015 (4)−0.002 (3)0.004 (3)0.002 (3)
I1H0.0198 (3)0.0174 (3)0.0256 (3)0.0007 (2)0.0015 (2)−0.0048 (2)
I2H0.0175 (3)0.0358 (4)0.0245 (3)0.0026 (3)−0.0008 (2)−0.0078 (3)
I3H0.0485 (4)0.0378 (4)0.0357 (4)0.0079 (3)−0.0110 (3)0.0115 (3)
F1H0.025 (3)0.019 (3)0.028 (3)0.005 (2)0.000 (2)0.001 (2)
F2H0.042 (4)0.045 (4)0.021 (3)−0.004 (3)0.007 (3)0.002 (3)
F3H0.034 (3)0.029 (3)0.037 (3)0.014 (3)0.004 (3)0.004 (3)
C1H0.023 (5)0.017 (4)0.020 (4)0.006 (4)−0.007 (4)−0.001 (3)
C2H0.020 (4)0.012 (4)0.030 (5)−0.001 (3)−0.007 (4)−0.006 (3)
C3H0.025 (5)0.023 (5)0.022 (4)0.002 (4)−0.004 (4)−0.017 (4)
C4H0.035 (5)0.023 (5)0.020 (5)−0.012 (4)−0.008 (4)0.003 (4)
C5H0.030 (5)0.023 (5)0.022 (5)0.003 (4)−0.009 (4)−0.001 (4)
C6H0.024 (5)0.017 (5)0.031 (5)0.008 (4)0.002 (4)−0.005 (4)
P1I0.0177 (11)0.0133 (10)0.0134 (10)−0.0001 (8)0.0006 (8)0.0015 (8)
C1I0.033 (5)0.011 (4)0.020 (4)−0.002 (4)0.004 (4)−0.006 (3)
C2I0.030 (5)0.027 (5)0.037 (6)−0.003 (4)0.005 (4)−0.003 (4)
C3I0.058 (8)0.025 (6)0.044 (7)0.001 (5)0.016 (6)−0.009 (5)
C4I0.067 (8)0.019 (5)0.021 (5)−0.014 (5)0.014 (5)−0.003 (4)
C5I0.040 (6)0.040 (6)0.023 (5)−0.023 (5)0.011 (4)−0.009 (4)
C6I0.029 (5)0.025 (5)0.017 (4)−0.003 (4)0.011 (4)−0.002 (4)
C7I0.016 (4)0.013 (4)0.014 (4)−0.007 (3)0.007 (3)0.001 (3)
C8I0.017 (4)0.025 (5)0.021 (4)0.002 (4)−0.001 (3)0.013 (4)
C9I0.018 (5)0.038 (6)0.028 (5)0.012 (4)0.001 (4)0.012 (4)
C10I0.013 (4)0.025 (5)0.039 (6)0.007 (4)0.005 (4)0.001 (4)
C11I0.031 (5)0.027 (5)0.026 (5)0.000 (4)0.014 (4)0.005 (4)
C12I0.023 (5)0.016 (4)0.028 (5)0.009 (4)−0.002 (4)0.005 (4)
C13I0.015 (4)0.025 (5)0.023 (4)−0.011 (4)0.000 (3)0.006 (4)
C14I0.024 (5)0.032 (5)0.015 (4)−0.004 (4)−0.010 (4)0.007 (4)
C15I0.038 (6)0.057 (8)0.025 (5)0.010 (6)−0.018 (5)0.011 (5)
C16I0.031 (6)0.043 (7)0.075 (9)0.014 (5)−0.004 (6)0.022 (7)
C17I0.043 (7)0.040 (7)0.051 (7)0.024 (6)0.006 (6)0.008 (6)
C18I0.025 (5)0.048 (7)0.043 (6)0.005 (5)0.011 (5)0.005 (5)
C19I0.013 (4)0.019 (4)0.009 (4)−0.002 (3)−0.001 (3)−0.001 (3)
C20I0.015 (4)0.017 (4)0.022 (4)−0.002 (3)−0.002 (3)0.000 (3)
C21I0.013 (4)0.022 (4)0.020 (4)−0.004 (3)−0.003 (3)0.001 (3)
C22I0.022 (5)0.039 (6)0.017 (4)0.007 (4)0.000 (4)0.000 (4)
C23I0.026 (5)0.032 (6)0.028 (5)−0.012 (4)−0.006 (4)−0.005 (4)
C24I0.031 (5)0.030 (5)0.021 (5)−0.014 (4)0.001 (4)−0.003 (4)
P1J0.0199 (11)0.0157 (11)0.0160 (10)−0.0009 (9)−0.0001 (8)−0.0028 (8)
C1J0.013 (4)0.017 (4)0.021 (4)0.004 (3)0.001 (3)0.006 (3)
C2J0.028 (5)0.029 (5)0.021 (5)−0.008 (4)−0.001 (4)−0.004 (4)
C3J0.031 (5)0.055 (7)0.019 (5)−0.008 (5)0.006 (4)−0.018 (5)
C4J0.021 (5)0.097 (11)0.018 (5)−0.016 (6)−0.001 (4)0.006 (6)
C5J0.013 (4)0.042 (6)0.048 (6)−0.006 (4)−0.006 (4)0.018 (5)
C6J0.017 (4)0.019 (5)0.034 (5)0.005 (4)0.004 (4)0.008 (4)
C7J0.024 (5)0.021 (5)0.022 (4)−0.002 (4)0.001 (4)−0.007 (4)
C8J0.040 (6)0.029 (6)0.031 (5)0.012 (5)−0.003 (5)−0.007 (4)
C9J0.056 (8)0.026 (6)0.049 (7)−0.003 (5)0.007 (6)−0.012 (5)
C10J0.057 (7)0.024 (5)0.030 (5)−0.021 (5)0.013 (5)−0.014 (4)
C11J0.031 (6)0.039 (6)0.033 (6)−0.018 (5)0.006 (4)−0.004 (5)
C12J0.035 (5)0.018 (5)0.016 (4)−0.011 (4)0.001 (4)−0.003 (3)
C13J0.022 (4)0.016 (4)0.022 (4)0.010 (4)0.006 (3)0.005 (3)
C14J0.023 (5)0.016 (4)0.023 (4)−0.003 (4)0.006 (4)−0.005 (4)
C15J0.015 (4)0.018 (4)0.021 (4)0.012 (3)0.002 (3)−0.003 (3)
C16J0.022 (5)0.021 (5)0.027 (5)0.007 (4)0.005 (4)0.006 (4)
C17J0.028 (5)0.030 (5)0.014 (4)0.008 (4)0.013 (4)0.003 (4)
C18J0.026 (5)0.032 (5)0.021 (4)0.005 (4)0.004 (4)−0.005 (4)
C19J0.022 (4)0.021 (4)0.017 (4)−0.002 (4)−0.003 (3)−0.003 (3)
C20J0.036 (5)0.023 (5)0.013 (4)0.002 (4)0.003 (4)−0.002 (3)
C21J0.063 (7)0.021 (5)0.012 (4)0.011 (5)0.002 (4)0.002 (4)
C22J0.055 (7)0.023 (5)0.022 (5)0.014 (5)−0.009 (5)−0.009 (4)
C23J0.025 (5)0.020 (5)0.045 (6)0.002 (4)0.001 (4)0.001 (4)
C24J0.026 (5)0.022 (5)0.023 (5)−0.001 (4)0.003 (4)0.004 (4)
P1K0.0176 (11)0.0175 (11)0.0182 (11)−0.0015 (9)0.0006 (9)−0.0006 (8)
C1K0.017 (4)0.022 (5)0.015 (4)−0.001 (3)0.002 (3)0.004 (3)
C2K0.020 (4)0.019 (4)0.020 (4)−0.007 (4)−0.003 (3)−0.003 (3)
C3K0.027 (5)0.019 (5)0.033 (5)−0.002 (4)0.006 (4)0.007 (4)
C4K0.031 (5)0.015 (4)0.027 (5)−0.007 (4)−0.004 (4)0.004 (4)
C5K0.044 (6)0.018 (5)0.023 (5)−0.006 (4)0.007 (4)−0.009 (4)
C6K0.027 (5)0.022 (5)0.026 (5)−0.009 (4)0.005 (4)−0.003 (4)
C7K0.020 (4)0.022 (5)0.012 (4)−0.001 (4)0.005 (3)−0.008 (3)
C8K0.022 (5)0.028 (5)0.020 (4)−0.004 (4)−0.006 (4)−0.006 (4)
C9K0.020 (4)0.029 (5)0.017 (4)0.008 (4)−0.004 (3)0.001 (4)
C10K0.022 (5)0.019 (5)0.031 (5)0.011 (4)0.001 (4)0.005 (4)
C11K0.025 (5)0.016 (4)0.026 (5)−0.001 (4)−0.003 (4)−0.003 (4)
C12K0.023 (5)0.019 (4)0.026 (5)−0.002 (4)−0.013 (4)−0.002 (4)
C13K0.026 (5)0.019 (4)0.013 (4)0.003 (4)0.001 (3)−0.001 (3)
C14K0.023 (5)0.023 (5)0.024 (5)0.005 (4)−0.003 (4)−0.004 (4)
C15K0.030 (5)0.030 (5)0.022 (5)0.009 (4)0.004 (4)0.000 (4)
C16K0.041 (6)0.023 (5)0.016 (4)−0.003 (4)−0.007 (4)0.003 (4)
C17K0.026 (5)0.026 (5)0.025 (5)0.003 (4)0.002 (4)0.005 (4)
C18K0.021 (4)0.025 (5)0.021 (4)0.002 (4)−0.004 (4)−0.002 (4)
C19K0.010 (4)0.027 (5)0.017 (4)0.004 (3)0.009 (3)−0.005 (3)
C20K0.021 (4)0.019 (4)0.028 (5)−0.004 (4)−0.001 (4)−0.003 (4)
C21K0.016 (4)0.029 (5)0.034 (5)−0.004 (4)0.003 (4)0.002 (4)
C22K0.012 (4)0.027 (5)0.048 (6)0.002 (4)0.005 (4)−0.004 (5)
C23K0.030 (5)0.019 (5)0.046 (6)0.003 (4)0.002 (5)0.000 (4)
C24K0.026 (5)0.018 (5)0.041 (6)−0.010 (4)0.004 (4)−0.003 (4)
P1L0.0206 (11)0.0158 (11)0.0154 (10)−0.0026 (9)0.0016 (8)0.0015 (8)
C1L0.045 (6)0.020 (5)0.010 (4)0.000 (4)0.007 (4)0.002 (3)
C2L0.047 (6)0.021 (5)0.024 (5)0.004 (5)−0.003 (4)0.005 (4)
C3L0.063 (8)0.019 (5)0.028 (5)0.006 (5)0.009 (5)−0.001 (4)
C4L0.063 (8)0.031 (6)0.017 (5)−0.024 (5)0.016 (5)−0.009 (4)
C5L0.056 (7)0.040 (6)0.019 (5)−0.031 (6)0.014 (5)−0.018 (4)
C6L0.031 (5)0.028 (5)0.022 (5)−0.015 (4)0.010 (4)−0.007 (4)
C7L0.018 (4)0.021 (4)0.014 (4)0.000 (3)0.004 (3)−0.003 (3)
C8L0.032 (5)0.030 (5)0.020 (5)−0.001 (4)0.000 (4)0.006 (4)
C9L0.028 (5)0.035 (6)0.034 (6)0.006 (5)−0.002 (4)−0.001 (5)
C10L0.030 (6)0.040 (6)0.031 (6)−0.004 (5)0.004 (4)0.001 (5)
C11L0.020 (5)0.024 (5)0.033 (5)−0.010 (4)0.006 (4)0.006 (4)
C12L0.018 (4)0.030 (5)0.025 (5)−0.003 (4)0.005 (4)0.004 (4)
C13L0.019 (4)0.018 (4)0.019 (4)−0.003 (3)−0.001 (3)0.008 (3)
C14L0.036 (6)0.030 (5)0.023 (5)−0.004 (5)−0.002 (4)0.005 (4)
C15L0.043 (7)0.036 (7)0.049 (7)−0.001 (5)−0.007 (5)0.025 (5)
C16L0.042 (7)0.035 (7)0.076 (9)0.003 (6)−0.016 (7)0.025 (7)
C17L0.032 (6)0.029 (6)0.066 (8)0.006 (5)0.003 (6)0.012 (6)
C18L0.023 (5)0.028 (5)0.035 (5)−0.011 (4)0.005 (4)0.003 (4)
C19L0.022 (4)0.023 (5)0.015 (4)0.000 (4)0.003 (3)0.004 (3)
C20L0.028 (5)0.021 (5)0.025 (5)−0.008 (4)−0.004 (4)−0.002 (4)
C21L0.040 (6)0.019 (5)0.032 (5)−0.007 (4)0.011 (4)0.010 (4)
C22L0.017 (4)0.038 (6)0.020 (4)−0.002 (4)0.007 (4)0.004 (4)
C23L0.035 (6)0.033 (6)0.019 (5)−0.012 (5)0.003 (4)−0.004 (4)
C24L0.032 (5)0.022 (5)0.018 (4)−0.006 (4)−0.002 (4)0.004 (4)
P1M0.0212 (11)0.0208 (12)0.0242 (12)−0.0038 (9)0.0041 (9)−0.0078 (9)
C1M0.015 (4)0.034 (5)0.020 (4)−0.003 (4)0.000 (3)−0.005 (4)
C2M0.026 (5)0.034 (6)0.021 (5)−0.005 (4)0.012 (4)−0.007 (4)
C3M0.011 (4)0.055 (7)0.032 (5)−0.015 (4)0.003 (4)−0.013 (5)
C4M0.020 (5)0.064 (8)0.022 (5)0.008 (5)−0.004 (4)0.011 (5)
C5M0.017 (5)0.051 (7)0.035 (6)0.000 (5)−0.001 (4)0.017 (5)
C6M0.021 (5)0.032 (6)0.040 (6)−0.001 (4)0.003 (4)0.000 (5)
C7M0.029 (5)0.027 (5)0.029 (5)−0.012 (4)0.008 (4)−0.009 (4)
C8M0.051 (8)0.037 (7)0.058 (8)−0.013 (6)0.027 (6)−0.009 (6)
C9M0.064 (9)0.027 (6)0.080 (10)−0.005 (6)0.040 (8)−0.005 (6)
C10M0.068 (9)0.029 (7)0.062 (8)−0.017 (6)0.020 (7)−0.022 (6)
C11M0.060 (8)0.042 (7)0.047 (7)−0.025 (6)0.006 (6)−0.016 (6)
C12M0.034 (6)0.036 (6)0.040 (6)−0.013 (5)0.011 (5)−0.007 (5)
C13M0.027 (5)0.027 (5)0.023 (5)−0.010 (4)0.012 (4)−0.007 (4)
C14M0.027 (5)0.016 (4)0.015 (4)0.000 (4)−0.004 (3)0.005 (3)
C15M0.021 (5)0.017 (4)0.029 (5)0.006 (4)−0.004 (4)−0.001 (4)
C16M0.016 (4)0.034 (5)0.029 (5)0.002 (4)0.005 (4)−0.002 (4)
C17M0.035 (6)0.043 (6)0.028 (5)0.000 (5)0.010 (4)−0.014 (5)
C18M0.025 (5)0.051 (7)0.028 (5)−0.009 (5)0.006 (4)−0.019 (5)
C19M0.034 (5)0.014 (4)0.018 (4)−0.005 (4)0.001 (4)−0.001 (3)
C20M0.054 (7)0.034 (6)0.017 (5)−0.003 (5)0.015 (5)−0.009 (4)
C21M0.071 (8)0.021 (5)0.022 (5)0.004 (5)0.011 (5)0.000 (4)
C22M0.054 (7)0.025 (5)0.029 (5)0.012 (5)−0.008 (5)−0.009 (4)
C23M0.025 (5)0.038 (6)0.037 (6)0.002 (4)−0.004 (4)−0.006 (5)
C24M0.035 (6)0.020 (5)0.031 (5)−0.011 (4)0.002 (4)0.003 (4)
P1N0.0208 (12)0.0232 (12)0.0192 (11)−0.0055 (10)−0.0010 (9)0.0045 (9)
C1N0.015 (4)0.028 (5)0.021 (4)−0.003 (4)0.001 (3)−0.005 (4)
C2N0.027 (5)0.037 (6)0.029 (5)0.002 (4)0.006 (4)−0.008 (4)
C3N0.025 (5)0.033 (6)0.042 (6)−0.006 (4)−0.003 (5)−0.003 (5)
C4N0.039 (6)0.023 (5)0.023 (5)−0.008 (4)0.001 (4)0.003 (4)
C5N0.056 (7)0.022 (5)0.032 (5)0.000 (5)0.005 (5)0.004 (4)
C6N0.019 (5)0.036 (6)0.022 (5)−0.003 (4)0.005 (4)0.004 (4)
C7N0.026 (5)0.023 (5)0.021 (4)−0.004 (4)0.007 (4)0.005 (4)
C8N0.036 (6)0.040 (6)0.044 (7)−0.005 (5)−0.016 (5)0.009 (5)
C9N0.043 (7)0.040 (7)0.044 (6)−0.016 (5)−0.011 (5)0.012 (5)
C10N0.032 (5)0.028 (5)0.023 (5)−0.001 (4)0.002 (4)0.001 (4)
C11N0.028 (5)0.025 (5)0.026 (5)−0.003 (4)−0.001 (4)0.005 (4)
C12N0.025 (5)0.023 (5)0.026 (5)0.001 (4)−0.003 (4)−0.002 (4)
C13N0.033 (5)0.025 (5)0.028 (5)−0.010 (4)−0.005 (4)0.007 (4)
C14N0.031 (5)0.026 (5)0.019 (4)−0.009 (4)−0.005 (4)0.010 (4)
C15N0.047 (7)0.031 (6)0.030 (5)−0.009 (5)−0.001 (5)0.000 (4)
C16N0.050 (7)0.043 (7)0.021 (5)−0.017 (5)0.004 (5)−0.006 (4)
C17N0.032 (6)0.037 (6)0.038 (6)−0.009 (5)0.004 (5)0.004 (5)
C18N0.049 (7)0.025 (5)0.030 (5)−0.011 (5)0.003 (5)−0.008 (4)
C19N0.022 (5)0.024 (5)0.031 (5)−0.001 (4)−0.004 (4)0.002 (4)
C20N0.033 (6)0.066 (9)0.034 (6)0.017 (6)−0.005 (5)0.017 (6)
C21N0.027 (6)0.094 (11)0.021 (5)0.005 (6)0.001 (4)0.016 (6)
C22N0.037 (6)0.050 (7)0.046 (7)0.013 (6)0.006 (5)0.013 (6)
C23N0.032 (6)0.040 (6)0.032 (6)0.007 (5)0.005 (4)0.007 (5)
C24N0.028 (5)0.036 (6)0.035 (5)−0.011 (4)0.005 (4)0.007 (5)
O1S0.129 (12)0.131 (12)0.112 (11)−0.015 (10)0.021−0.001 (10)
C1S0.160 (17)0.146 (17)0.132 (16)−0.020 (15)0.052 (13)−0.002 (15)
O2S0.31 (3)0.28 (2)0.111 (13)0.07 (2)0.0700.035
C2S0.33 (3)0.30 (3)0.15 (2)0.08 (2)0.092 (17)0.061 (17)
I1A—C1A2.093 (9)C1K—C6K1.390 (12)
I2A—C3A2.104 (9)C2K—C3K1.385 (13)
I3A—C5A2.099 (8)C2K—H2K0.9500
F1A—C2A1.339 (9)C3K—C4K1.414 (13)
F2A—C4A1.347 (10)C3K—H3K0.9500
F3A—C6A1.364 (10)C4K—C5K1.378 (14)
C1A—C6A1.375 (12)C4K—H4K0.9500
C1A—C2A1.410 (13)C5K—C6K1.370 (13)
C2A—C3A1.380 (12)C5K—H5K0.9500
C3A—C4A1.387 (12)C6K—H6K0.9500
C4A—C5A1.377 (12)C7K—C8K1.390 (12)
C5A—C6A1.379 (12)C7K—C12K1.399 (12)
I1B—C1B2.100 (9)C8K—C9K1.358 (13)
I2B—C3B2.090 (8)C8K—H8K0.9500
I3B—C5B2.106 (8)C9K—C10K1.373 (13)
F1B—C2B1.341 (10)C9K—H9K0.9500
F2B—C4B1.357 (9)C10K—C11K1.377 (13)
F3B—C6B1.357 (10)C10K—H10K0.9500
C1B—C2B1.376 (12)C11K—C12K1.407 (13)
C1B—C6B1.385 (12)C11K—H11K0.9500
C2B—C3B1.398 (12)C12K—H12K0.9500
C3B—C4B1.380 (12)C13K—C14K1.384 (12)
C4B—C5B1.383 (12)C13K—C18K1.395 (12)
C5B—C6B1.372 (12)C14K—C15K1.383 (12)
I1C—C1C2.131 (9)C14K—H14K0.9500
I2C—C3C2.089 (10)C15K—C16K1.368 (13)
I3C—C5C2.088 (8)C15K—H15K0.9500
F1C—C2C1.351 (9)C16K—C17K1.377 (13)
F2C—C4C1.356 (10)C16K—H16K0.9500
F3C—C6C1.326 (10)C17K—C18K1.389 (12)
C1C—C6C1.381 (12)C17K—H17K0.9500
C1C—C2C1.405 (12)C18K—H18K0.9500
C2C—C3C1.384 (12)C19K—C24K1.375 (13)
C3C—C4C1.359 (13)C19K—C20K1.411 (12)
C4C—C5C1.400 (12)C20K—C21K1.372 (13)
C5C—C6C1.387 (12)C20K—H20K0.9500
I1D—C1D2.082 (9)C21K—C22K1.385 (14)
I2D—C3D2.112 (9)C21K—H21K0.9500
I3D—C5D2.104 (9)C22K—C23K1.381 (13)
F1D—C2D1.341 (10)C22K—H22K0.9500
F2D—C4D1.338 (10)C23K—C24K1.373 (13)
F3D—C6D1.350 (10)C23K—H23K0.9500
C1D—C2D1.397 (13)C24K—H24K0.9500
C1D—C6D1.405 (13)P1L—C19L1.777 (9)
C2D—C3D1.363 (12)P1L—C7L1.784 (9)
C3D—C4D1.395 (13)P1L—C13L1.788 (9)
C4D—C5D1.369 (14)P1L—C1L1.809 (10)
C5D—C6D1.382 (13)C1L—C2L1.359 (14)
I1E—C1E2.101 (8)C1L—C6L1.407 (14)
I2E—C3E2.113 (9)C2L—C3L1.410 (14)
I3E—C5E2.112 (9)C2L—H2L0.9500
F1E—C2E1.365 (9)C3L—C4L1.364 (16)
F2E—C4E1.350 (10)C3L—H3L0.9500
F3E—C6E1.339 (10)C4L—C5L1.364 (17)
C1E—C2E1.371 (12)C4L—H4L0.9500
C1E—C6E1.393 (12)C5L—C6L1.407 (13)
C2E—C3E1.367 (12)C5L—H5L0.9500
C3E—C4E1.364 (12)C6L—H6L0.9500
C4E—C5E1.395 (13)C7L—C8L1.386 (13)
C5E—C6E1.378 (12)C7L—C12L1.400 (12)
I1F—C1F2.127 (9)C8L—C9L1.369 (14)
I2F—C3F2.088 (8)C8L—H8L0.9500
I3F—C5F2.090 (9)C9L—C10L1.395 (15)
F1F—C2F1.352 (10)C9L—H9L0.9500
F2F—C4F1.338 (10)C10L—C11L1.368 (14)
F3F—C6F1.348 (10)C10L—H10L0.9500
C1F—C6F1.377 (12)C11L—C12L1.399 (12)
C1F—C2F1.378 (13)C11L—H11L0.9500
C2F—C3F1.383 (11)C12L—H12L0.9500
C3F—C4F1.383 (12)C13L—C18L1.376 (13)
C4F—C5F1.381 (13)C13L—C14L1.398 (12)
C5F—C6F1.383 (12)C14L—C15L1.389 (14)
I1G—C1G2.117 (9)C14L—H14L0.9500
I2G—C3G2.106 (8)C15L—C16L1.375 (18)
I3G—C5G2.082 (9)C15L—H15L0.9500
F1G—C2G1.359 (10)C16L—C17L1.376 (17)
F2G—C4G1.347 (10)C16L—H16L0.9500
F3G—C6G1.357 (10)C17L—C18L1.401 (15)
C1G—C6G1.382 (11)C17L—H17L0.9500
C1G—C2G1.384 (13)C18L—H18L0.9500
C2G—C3G1.373 (13)C19L—C24L1.391 (13)
C3G—C4G1.382 (12)C19L—C20L1.403 (13)
C4G—C5G1.386 (13)C20L—C21L1.398 (13)
C5G—C6G1.397 (12)C20L—H20L0.9500
I1H—C1H2.116 (9)C21L—C22L1.373 (14)
I2H—C3H2.092 (9)C21L—H21L0.9500
I3H—C5H2.106 (9)C22L—C23L1.392 (14)
F1H—C2H1.332 (10)C22L—H22L0.9500
F2H—C4H1.344 (11)C23L—C24L1.397 (12)
F3H—C6H1.354 (10)C23L—H23L0.9500
C1H—C6H1.383 (13)C24L—H24L0.9500
C1H—C2H1.400 (12)P1M—C19M1.776 (10)
C2H—C3H1.387 (13)P1M—C13M1.787 (9)
C3H—C4H1.381 (13)P1M—C7M1.790 (10)
C4H—C5H1.385 (14)P1M—C1M1.815 (9)
C5H—C6H1.379 (13)C1M—C6M1.375 (14)
P1I—C13I1.779 (10)C1M—C2M1.377 (13)
P1I—C1I1.784 (9)C2M—C3M1.378 (13)
P1I—C19I1.798 (8)C2M—H2M0.9500
P1I—C7I1.804 (8)C3M—C4M1.358 (16)
C1I—C2I1.390 (13)C3M—H3M0.9500
C1I—C6I1.414 (13)C4M—C5M1.392 (17)
C2I—C3I1.360 (14)C4M—H4M0.9500
C2I—H2I0.9500C5M—C6M1.365 (14)
C3I—C4I1.432 (16)C5M—H5M0.9500
C3I—H3I0.9500C6M—H6M0.9500
C4I—C5I1.365 (15)C7M—C12M1.383 (14)
C4I—H4I0.9500C7M—C8M1.402 (16)
C5I—C6I1.370 (13)C8M—C9M1.390 (17)
C5I—H5I0.9500C8M—H8M0.9500
C6I—H6I0.9500C9M—C10M1.36 (2)
C7I—C12I1.363 (12)C9M—H9M0.9500
C7I—C8I1.390 (12)C10M—C11M1.389 (19)
C8I—C9I1.376 (12)C10M—H10M0.9500
C8I—H8I0.9500C11M—C12M1.383 (15)
C9I—C10I1.379 (14)C11M—H11M0.9500
C9I—H9I0.9500C12M—H12M0.9500
C10I—C11I1.352 (13)C13M—C14M1.380 (12)
C10I—H10I0.9500C13M—C18M1.411 (12)
C11I—C12I1.398 (13)C14M—C15M1.377 (13)
C11I—H11I0.9500C14M—H14M0.9500
C12I—H12I0.9500C15M—C16M1.368 (13)
C13I—C14I1.414 (12)C15M—H15M0.9500
C13I—C18I1.418 (14)C16M—C17M1.409 (14)
C14I—C15I1.395 (14)C16M—H16M0.9500
C14I—H14I0.9500C17M—C18M1.387 (14)
C15I—C16I1.395 (17)C17M—H17M0.9500
C15I—H15I0.9500C18M—H18M0.9500
C16I—C17I1.381 (17)C19M—C24M1.376 (13)
C16I—H16I0.9500C19M—C20M1.420 (13)
C17I—C18I1.370 (15)C20M—C21M1.368 (15)
C17I—H17I0.9500C20M—H20M0.9500
C18I—H18I0.9500C21M—C22M1.353 (16)
C19I—C20I1.379 (12)C21M—H21M0.9500
C19I—C24I1.408 (12)C22M—C23M1.394 (15)
C20I—C21I1.406 (12)C22M—H22M0.9500
C20I—H20I0.9500C23M—C24M1.394 (14)
C21I—C22I1.399 (13)C23M—H23M0.9500
C21I—H21I0.9500C24M—H24M0.9500
C22I—C23I1.379 (14)P1N—C19N1.764 (10)
C22I—H22I0.9500P1N—C1N1.767 (9)
C23I—C24I1.361 (13)P1N—C7N1.773 (10)
C23I—H23I0.9500P1N—C13N1.815 (10)
C24I—H24I0.9500C1N—C6N1.411 (13)
P1J—C1J1.779 (9)C1N—C2N1.415 (13)
P1J—C13J1.785 (9)C2N—C3N1.395 (14)
P1J—C19J1.792 (9)C2N—H2N0.9500
P1J—C7J1.798 (9)C3N—C4N1.331 (14)
C1J—C6J1.395 (12)C3N—H3N0.9500
C1J—C2J1.403 (13)C4N—C5N1.390 (15)
C2J—C3J1.414 (13)C4N—H4N0.9500
C2J—H2J0.9500C5N—C6N1.384 (14)
C3J—C4J1.411 (17)C5N—H5N0.9500
C3J—H3J0.9500C6N—H6N0.9500
C4J—C5J1.361 (17)C7N—C8N1.395 (14)
C4J—H4J0.9500C7N—C12N1.409 (13)
C5J—C6J1.393 (14)C8N—C9N1.367 (16)
C5J—H5J0.9500C8N—H8N0.9500
C6J—H6J0.9500C9N—C10N1.391 (14)
C7J—C12J1.390 (13)C9N—H9N0.9500
C7J—C8J1.395 (14)C10N—C11N1.352 (14)
C8J—C9J1.372 (15)C10N—H10N0.9500
C8J—H8J0.9500C11N—C12N1.392 (13)
C9J—C10J1.416 (17)C11N—H11N0.9500
C9J—H9J0.9500C12N—H12N0.9500
C10J—C11J1.342 (16)C13N—C14N1.359 (14)
C10J—H10J0.9500C13N—C18N1.410 (14)
C11J—C12J1.399 (14)C14N—C15N1.390 (14)
C11J—H11J0.9500C14N—H14N0.9500
C12J—H12J0.9500C15N—C16N1.340 (15)
C13J—C18J1.391 (12)C15N—H15N0.9500
C13J—C14J1.393 (13)C16N—C17N1.369 (15)
C14J—C15J1.410 (12)C16N—H16N0.9500
C14J—H14J0.9500C17N—C18N1.373 (14)
C15J—C16J1.397 (12)C17N—H17N0.9500
C15J—H15J0.9500C18N—H18N0.9500
C16J—C17J1.387 (13)C19N—C20N1.377 (15)
C16J—H16J0.9500C19N—C24N1.421 (13)
C17J—C18J1.388 (13)C20N—C21N1.401 (15)
C17J—H17J0.9500C20N—H20N0.9500
C18J—H18J0.9500C21N—C22N1.415 (15)
C19J—C20J1.377 (12)C21N—H21N0.9500
C19J—C24J1.398 (13)C22N—C23N1.378 (15)
C20J—C21J1.403 (13)C22N—H22N0.9500
C20J—H20J0.9500C23N—C24N1.388 (14)
C21J—C22J1.406 (15)C23N—H23N0.9500
C21J—H21J0.9500C24N—H24N0.9500
C22J—C23J1.367 (14)O1S—C1S1.43 (3)
C22J—H22J0.9500O1S—H1S0.850 (15)
C23J—C24J1.384 (13)C1S—H11S0.85 (3)
C23J—H23J0.9500C1S—H12S0.85 (3)
C24J—H24J0.9500C1S—H13S0.85 (3)
P1K—C19K1.788 (8)O2S—C2S1.26 (3)
P1K—C7K1.802 (10)O2S—H2S0.85 (2)
P1K—C13K1.805 (8)C2S—H21S0.85 (5)
P1K—C1K1.810 (9)C2S—H22S0.85 (6)
C1K—C2K1.380 (12)C2S—H23S0.85 (5)
C6A—C1A—C2A115.3 (8)C2K—C3K—H3K120.1
C6A—C1A—I1A124.8 (7)C4K—C3K—H3K120.1
C2A—C1A—I1A119.9 (6)C5K—C4K—C3K118.4 (9)
F1A—C2A—C3A118.6 (8)C5K—C4K—H4K120.8
F1A—C2A—C1A118.0 (7)C3K—C4K—H4K120.8
C3A—C2A—C1A123.4 (8)C6K—C5K—C4K122.6 (9)
C2A—C3A—C4A116.9 (8)C6K—C5K—H5K118.7
C2A—C3A—I2A120.7 (6)C4K—C5K—H5K118.7
C4A—C3A—I2A122.3 (7)C5K—C6K—C1K118.1 (9)
F2A—C4A—C5A118.3 (8)C5K—C6K—H6K121.0
F2A—C4A—C3A118.8 (8)C1K—C6K—H6K121.0
C5A—C4A—C3A122.8 (8)C8K—C7K—C12K119.8 (9)
C4A—C5A—C6A117.1 (8)C8K—C7K—P1K121.5 (7)
C4A—C5A—I3A120.7 (7)C12K—C7K—P1K118.6 (7)
C6A—C5A—I3A122.2 (7)C9K—C8K—C7K120.6 (9)
F3A—C6A—C1A116.6 (8)C9K—C8K—H8K119.7
F3A—C6A—C5A119.0 (8)C7K—C8K—H8K119.7
C1A—C6A—C5A124.3 (9)C8K—C9K—C10K120.4 (8)
C2B—C1B—C6B117.0 (8)C8K—C9K—H9K119.8
C2B—C1B—I1B122.4 (6)C10K—C9K—H9K119.8
C6B—C1B—I1B120.6 (7)C9K—C10K—C11K120.8 (9)
F1B—C2B—C1B119.4 (8)C9K—C10K—H10K119.6
F1B—C2B—C3B118.2 (8)C11K—C10K—H10K119.6
C1B—C2B—C3B122.4 (8)C10K—C11K—C12K119.6 (8)
C4B—C3B—C2B116.8 (8)C10K—C11K—H11K120.2
C4B—C3B—I2B121.5 (7)C12K—C11K—H11K120.2
C2B—C3B—I2B121.7 (6)C7K—C12K—C11K118.8 (8)
F2B—C4B—C3B118.2 (8)C7K—C12K—H12K120.6
F2B—C4B—C5B118.1 (8)C11K—C12K—H12K120.6
C3B—C4B—C5B123.7 (8)C14K—C13K—C18K120.6 (8)
C6B—C5B—C4B116.2 (8)C14K—C13K—P1K119.2 (7)
C6B—C5B—I3B122.5 (6)C18K—C13K—P1K120.2 (7)
C4B—C5B—I3B121.3 (6)C15K—C14K—C13K119.6 (8)
F3B—C6B—C5B118.0 (8)C15K—C14K—H14K120.2
F3B—C6B—C1B118.0 (8)C13K—C14K—H14K120.2
C5B—C6B—C1B124.0 (8)C16K—C15K—C14K120.9 (9)
C6C—C1C—C2C117.2 (8)C16K—C15K—H15K119.5
C6C—C1C—I1C120.6 (6)C14K—C15K—H15K119.5
C2C—C1C—I1C122.2 (6)C15K—C16K—C17K119.1 (9)
F1C—C2C—C3C118.8 (8)C15K—C16K—H16K120.4
F1C—C2C—C1C118.4 (7)C17K—C16K—H16K120.4
C3C—C2C—C1C122.8 (8)C16K—C17K—C18K121.8 (9)
C4C—C3C—C2C116.8 (9)C16K—C17K—H17K119.1
C4C—C3C—I2C120.7 (7)C18K—C17K—H17K119.1
C2C—C3C—I2C122.5 (7)C17K—C18K—C13K117.9 (8)
F2C—C4C—C3C119.6 (8)C17K—C18K—H18K121.0
F2C—C4C—C5C116.3 (8)C13K—C18K—H18K121.0
C3C—C4C—C5C124.0 (8)C24K—C19K—C20K119.0 (8)
C6C—C5C—C4C116.6 (8)C24K—C19K—P1K120.8 (7)
C6C—C5C—I3C120.1 (6)C20K—C19K—P1K120.3 (7)
C4C—C5C—I3C123.3 (6)C21K—C20K—C19K119.9 (9)
F3C—C6C—C1C118.2 (8)C21K—C20K—H20K120.0
F3C—C6C—C5C119.4 (8)C19K—C20K—H20K120.0
C1C—C6C—C5C122.4 (8)C20K—C21K—C22K120.3 (9)
C2D—C1D—C6D114.3 (8)C20K—C21K—H21K119.8
C2D—C1D—I1D120.5 (7)C22K—C21K—H21K119.8
C6D—C1D—I1D125.1 (7)C23K—C22K—C21K119.6 (9)
F1D—C2D—C3D118.4 (8)C23K—C22K—H22K120.2
F1D—C2D—C1D117.7 (8)C21K—C22K—H22K120.2
C3D—C2D—C1D123.9 (9)C24K—C23K—C22K120.4 (9)
C2D—C3D—C4D118.4 (9)C24K—C23K—H23K119.8
C2D—C3D—I2D120.3 (7)C22K—C23K—H23K119.8
C4D—C3D—I2D121.2 (7)C23K—C24K—C19K120.7 (9)
F2D—C4D—C5D119.2 (9)C23K—C24K—H24K119.6
F2D—C4D—C3D119.3 (9)C19K—C24K—H24K119.6
C5D—C4D—C3D121.5 (8)C19L—P1L—C7L106.2 (4)
C4D—C5D—C6D117.7 (9)C19L—P1L—C13L111.5 (4)
C4D—C5D—I3D120.3 (7)C7L—P1L—C13L112.4 (4)
C6D—C5D—I3D122.0 (7)C19L—P1L—C1L110.7 (4)
F3D—C6D—C5D119.1 (8)C7L—P1L—C1L108.6 (4)
F3D—C6D—C1D116.8 (8)C13L—P1L—C1L107.5 (4)
C5D—C6D—C1D124.1 (9)C2L—C1L—C6L120.0 (9)
C2E—C1E—C6E116.1 (8)C2L—C1L—P1L123.3 (8)
C2E—C1E—I1E121.8 (6)C6L—C1L—P1L116.7 (7)
C6E—C1E—I1E122.0 (7)C1L—C2L—C3L120.7 (11)
F1E—C2E—C3E117.8 (8)C1L—C2L—H2L119.7
F1E—C2E—C1E117.4 (7)C3L—C2L—H2L119.7
C3E—C2E—C1E124.6 (8)C4L—C3L—C2L119.0 (10)
C4E—C3E—C2E116.7 (9)C4L—C3L—H3L120.5
C4E—C3E—I2E122.3 (7)C2L—C3L—H3L120.5
C2E—C3E—I2E121.0 (6)C3L—C4L—C5L121.8 (10)
F2E—C4E—C3E119.2 (8)C3L—C4L—H4L119.1
F2E—C4E—C5E118.0 (7)C5L—C4L—H4L119.1
C3E—C4E—C5E122.8 (9)C4L—C5L—C6L119.8 (11)
C6E—C5E—C4E117.2 (8)C4L—C5L—H5L120.1
C6E—C5E—I3E122.0 (7)C6L—C5L—H5L120.1
C4E—C5E—I3E120.8 (6)C5L—C6L—C1L118.9 (10)
F3E—C6E—C5E119.1 (8)C5L—C6L—H6L120.6
F3E—C6E—C1E118.6 (8)C1L—C6L—H6L120.6
C5E—C6E—C1E122.4 (8)C8L—C7L—C12L119.8 (8)
C6F—C1F—C2F118.9 (8)C8L—C7L—P1L119.0 (7)
C6F—C1F—I1F119.3 (7)C12L—C7L—P1L121.1 (7)
C2F—C1F—I1F121.8 (6)C9L—C8L—C7L120.6 (9)
F1F—C2F—C1F119.3 (8)C9L—C8L—H8L119.7
F1F—C2F—C3F119.0 (8)C7L—C8L—H8L119.7
C1F—C2F—C3F121.6 (8)C8L—C9L—C10L119.8 (10)
C4F—C3F—C2F117.0 (8)C8L—C9L—H9L120.1
C4F—C3F—I2F120.8 (6)C10L—C9L—H9L120.1
C2F—C3F—I2F122.2 (7)C11L—C10L—C9L120.3 (10)
F2F—C4F—C5F117.9 (8)C11L—C10L—H10L119.9
F2F—C4F—C3F118.5 (8)C9L—C10L—H10L119.9
C5F—C4F—C3F123.6 (8)C10L—C11L—C12L120.4 (9)
C4F—C5F—C6F116.7 (8)C10L—C11L—H11L119.8
C4F—C5F—I3F120.2 (6)C12L—C11L—H11L119.8
C6F—C5F—I3F123.0 (7)C11L—C12L—C7L118.9 (9)
F3F—C6F—C1F118.9 (8)C11L—C12L—H12L120.5
F3F—C6F—C5F119.0 (8)C7L—C12L—H12L120.5
C1F—C6F—C5F122.1 (9)C18L—C13L—C14L120.4 (9)
C6G—C1G—C2G115.6 (8)C18L—C13L—P1L120.1 (7)
C6G—C1G—I1G120.8 (7)C14L—C13L—P1L119.4 (7)
C2G—C1G—I1G123.6 (6)C15L—C14L—C13L120.0 (10)
F1G—C2G—C3G118.6 (8)C15L—C14L—H14L120.0
F1G—C2G—C1G117.4 (8)C13L—C14L—H14L120.0
C3G—C2G—C1G124.1 (8)C16L—C15L—C14L119.4 (11)
C2G—C3G—C4G117.2 (8)C16L—C15L—H15L120.3
C2G—C3G—I2G121.5 (7)C14L—C15L—H15L120.3
C4G—C3G—I2G121.2 (6)C15L—C16L—C17L121.0 (11)
F2G—C4G—C3G119.5 (8)C15L—C16L—H16L119.5
F2G—C4G—C5G117.6 (8)C17L—C16L—H16L119.5
C3G—C4G—C5G122.9 (8)C16L—C17L—C18L120.1 (12)
C4G—C5G—C6G116.0 (8)C16L—C17L—H17L119.9
C4G—C5G—I3G123.4 (7)C18L—C17L—H17L119.9
C6G—C5G—I3G120.4 (6)C13L—C18L—C17L119.1 (10)
F3G—C6G—C1G117.9 (8)C13L—C18L—H18L120.4
F3G—C6G—C5G117.9 (7)C17L—C18L—H18L120.4
C1G—C6G—C5G124.2 (8)C24L—C19L—C20L119.5 (8)
C6H—C1H—C2H117.0 (8)C24L—C19L—P1L119.2 (7)
C6H—C1H—I1H123.8 (7)C20L—C19L—P1L121.2 (7)
C2H—C1H—I1H119.2 (7)C21L—C20L—C19L119.2 (9)
F1H—C2H—C3H119.1 (8)C21L—C20L—H20L120.4
F1H—C2H—C1H118.4 (8)C19L—C20L—H20L120.4
C3H—C2H—C1H122.5 (9)C22L—C21L—C20L120.5 (9)
C4H—C3H—C2H117.6 (9)C22L—C21L—H21L119.7
C4H—C3H—I2H123.3 (7)C20L—C21L—H21L119.7
C2H—C3H—I2H119.0 (7)C21L—C22L—C23L121.1 (9)
F2H—C4H—C3H118.5 (9)C21L—C22L—H22L119.5
F2H—C4H—C5H119.4 (9)C23L—C22L—H22L119.5
C3H—C4H—C5H122.1 (9)C22L—C23L—C24L118.6 (9)
C6H—C5H—C4H118.4 (9)C22L—C23L—H23L120.7
C6H—C5H—I3H122.1 (7)C24L—C23L—H23L120.7
C4H—C5H—I3H119.5 (7)C19L—C24L—C23L121.1 (9)
F3H—C6H—C5H118.6 (8)C19L—C24L—H24L119.5
F3H—C6H—C1H119.0 (8)C23L—C24L—H24L119.5
C5H—C6H—C1H122.4 (9)C19M—P1M—C13M110.5 (5)
C13I—P1I—C1I107.9 (4)C19M—P1M—C7M109.5 (5)
C13I—P1I—C19I110.4 (4)C13M—P1M—C7M108.5 (5)
C1I—P1I—C19I110.3 (4)C19M—P1M—C1M106.8 (4)
C13I—P1I—C7I111.4 (4)C13M—P1M—C1M109.9 (4)
C1I—P1I—C7I109.7 (4)C7M—P1M—C1M111.6 (5)
C19I—P1I—C7I107.1 (4)C6M—C1M—C2M120.2 (9)
C2I—C1I—C6I119.7 (8)C6M—C1M—P1M122.2 (8)
C2I—C1I—P1I122.8 (8)C2M—C1M—P1M117.3 (8)
C6I—C1I—P1I117.4 (7)C1M—C2M—C3M119.9 (10)
C3I—C2I—C1I120.9 (10)C1M—C2M—H2M120.0
C3I—C2I—H2I119.6C3M—C2M—H2M120.0
C1I—C2I—H2I119.6C4M—C3M—C2M120.1 (11)
C2I—C3I—C4I119.3 (10)C4M—C3M—H3M119.9
C2I—C3I—H3I120.3C2M—C3M—H3M119.9
C4I—C3I—H3I120.3C3M—C4M—C5M119.8 (9)
C5I—C4I—C3I119.2 (9)C3M—C4M—H4M120.1
C5I—C4I—H4I120.4C5M—C4M—H4M120.1
C3I—C4I—H4I120.4C6M—C5M—C4M120.4 (10)
C4I—C5I—C6I122.0 (10)C6M—C5M—H5M119.8
C4I—C5I—H5I119.0C4M—C5M—H5M119.8
C6I—C5I—H5I119.0C5M—C6M—C1M119.5 (10)
C5I—C6I—C1I118.8 (9)C5M—C6M—H6M120.3
C5I—C6I—H6I120.6C1M—C6M—H6M120.3
C1I—C6I—H6I120.6C12M—C7M—C8M118.5 (10)
C12I—C7I—C8I121.2 (8)C12M—C7M—P1M122.4 (9)
C12I—C7I—P1I122.2 (7)C8M—C7M—P1M119.1 (8)
C8I—C7I—P1I116.5 (6)C9M—C8M—C7M119.5 (13)
C9I—C8I—C7I119.3 (8)C9M—C8M—H8M120.2
C9I—C8I—H8I120.3C7M—C8M—H8M120.2
C7I—C8I—H8I120.3C10M—C9M—C8M121.1 (13)
C8I—C9I—C10I119.8 (9)C10M—C9M—H9M119.4
C8I—C9I—H9I120.1C8M—C9M—H9M119.4
C10I—C9I—H9I120.1C9M—C10M—C11M120.1 (11)
C11I—C10I—C9I120.2 (9)C9M—C10M—H10M119.9
C11I—C10I—H10I119.9C11M—C10M—H10M119.9
C9I—C10I—H10I119.9C12M—C11M—C10M119.2 (12)
C10I—C11I—C12I121.3 (9)C12M—C11M—H11M120.4
C10I—C11I—H11I119.3C10M—C11M—H11M120.4
C12I—C11I—H11I119.3C7M—C12M—C11M121.5 (12)
C7I—C12I—C11I118.1 (8)C7M—C12M—H12M119.2
C7I—C12I—H12I120.9C11M—C12M—H12M119.2
C11I—C12I—H12I120.9C14M—C13M—C18M120.8 (9)
C14I—C13I—C18I119.0 (9)C14M—C13M—P1M121.7 (7)
C14I—C13I—P1I118.9 (7)C18M—C13M—P1M117.3 (7)
C18I—C13I—P1I122.0 (7)C15M—C14M—C13M119.5 (8)
C15I—C14I—C13I119.8 (10)C15M—C14M—H14M120.2
C15I—C14I—H14I120.1C13M—C14M—H14M120.2
C13I—C14I—H14I120.1C16M—C15M—C14M121.3 (9)
C16I—C15I—C14I118.6 (10)C16M—C15M—H15M119.4
C16I—C15I—H15I120.7C14M—C15M—H15M119.4
C14I—C15I—H15I120.7C15M—C16M—C17M119.7 (9)
C17I—C16I—C15I122.6 (10)C15M—C16M—H16M120.1
C17I—C16I—H16I118.7C17M—C16M—H16M120.1
C15I—C16I—H16I118.7C18M—C17M—C16M120.0 (9)
C18I—C17I—C16I118.9 (11)C18M—C17M—H17M120.0
C18I—C17I—H17I120.5C16M—C17M—H17M120.0
C16I—C17I—H17I120.5C17M—C18M—C13M118.6 (9)
C17I—C18I—C13I120.9 (11)C17M—C18M—H18M120.7
C17I—C18I—H18I119.5C13M—C18M—H18M120.7
C13I—C18I—H18I119.5C24M—C19M—C20M118.3 (9)
C20I—C19I—C24I121.3 (8)C24M—C19M—P1M119.6 (7)
C20I—C19I—P1I121.0 (6)C20M—C19M—P1M122.0 (8)
C24I—C19I—P1I117.6 (7)C21M—C20M—C19M118.5 (10)
C19I—C20I—C21I118.6 (8)C21M—C20M—H20M120.7
C19I—C20I—H20I120.7C19M—C20M—H20M120.7
C21I—C20I—H20I120.7C22M—C21M—C20M123.1 (10)
C22I—C21I—C20I120.0 (8)C22M—C21M—H21M118.5
C22I—C21I—H21I120.0C20M—C21M—H21M118.5
C20I—C21I—H21I120.0C21M—C22M—C23M119.7 (10)
C23I—C22I—C21I119.7 (9)C21M—C22M—H22M120.1
C23I—C22I—H22I120.2C23M—C22M—H22M120.1
C21I—C22I—H22I120.2C22M—C23M—C24M118.3 (10)
C24I—C23I—C22I121.4 (9)C22M—C23M—H23M120.9
C24I—C23I—H23I119.3C24M—C23M—H23M120.9
C22I—C23I—H23I119.3C19M—C24M—C23M122.1 (9)
C23I—C24I—C19I119.0 (9)C19M—C24M—H24M119.0
C23I—C24I—H24I120.5C23M—C24M—H24M119.0
C19I—C24I—H24I120.5C19N—P1N—C1N110.8 (5)
C1J—P1J—C13J111.3 (4)C19N—P1N—C7N109.0 (5)
C1J—P1J—C19J107.9 (4)C1N—P1N—C7N110.1 (5)
C13J—P1J—C19J109.5 (4)C19N—P1N—C13N110.0 (5)
C1J—P1J—C7J110.3 (4)C1N—P1N—C13N108.3 (4)
C13J—P1J—C7J108.2 (4)C7N—P1N—C13N108.6 (5)
C19J—P1J—C7J109.7 (4)C6N—C1N—C2N118.0 (9)
C6J—C1J—C2J122.4 (8)C6N—C1N—P1N121.9 (7)
C6J—C1J—P1J120.6 (7)C2N—C1N—P1N119.9 (7)
C2J—C1J—P1J117.0 (7)C3N—C2N—C1N118.9 (9)
C1J—C2J—C3J118.2 (9)C3N—C2N—H2N120.6
C1J—C2J—H2J120.9C1N—C2N—H2N120.6
C3J—C2J—H2J120.9C4N—C3N—C2N122.2 (10)
C4J—C3J—C2J118.5 (10)C4N—C3N—H3N118.9
C4J—C3J—H3J120.8C2N—C3N—H3N118.9
C2J—C3J—H3J120.8C3N—C4N—C5N120.6 (10)
C5J—C4J—C3J121.6 (9)C3N—C4N—H4N119.7
C5J—C4J—H4J119.2C5N—C4N—H4N119.7
C3J—C4J—H4J119.2C6N—C5N—C4N119.7 (10)
C4J—C5J—C6J121.1 (10)C6N—C5N—H5N120.2
C4J—C5J—H5J119.4C4N—C5N—H5N120.2
C6J—C5J—H5J119.4C5N—C6N—C1N120.6 (9)
C5J—C6J—C1J118.0 (10)C5N—C6N—H6N119.7
C5J—C6J—H6J121.0C1N—C6N—H6N119.7
C1J—C6J—H6J121.0C8N—C7N—C12N119.0 (9)
C12J—C7J—C8J120.1 (9)C8N—C7N—P1N119.8 (8)
C12J—C7J—P1J121.1 (7)C12N—C7N—P1N121.2 (7)
C8J—C7J—P1J118.8 (7)C9N—C8N—C7N120.4 (10)
C9J—C8J—C7J120.5 (11)C9N—C8N—H8N119.8
C9J—C8J—H8J119.8C7N—C8N—H8N119.8
C7J—C8J—H8J119.8C8N—C9N—C10N120.0 (10)
C8J—C9J—C10J118.1 (11)C8N—C9N—H9N120.0
C8J—C9J—H9J121.0C10N—C9N—H9N120.0
C10J—C9J—H9J121.0C11N—C10N—C9N120.6 (10)
C11J—C10J—C9J122.3 (10)C11N—C10N—H10N119.7
C11J—C10J—H10J118.8C9N—C10N—H10N119.7
C9J—C10J—H10J118.8C10N—C11N—C12N120.8 (9)
C10J—C11J—C12J119.5 (10)C10N—C11N—H11N119.6
C10J—C11J—H11J120.3C12N—C11N—H11N119.6
C12J—C11J—H11J120.3C11N—C12N—C7N119.2 (9)
C7J—C12J—C11J119.5 (10)C11N—C12N—H12N120.4
C7J—C12J—H12J120.2C7N—C12N—H12N120.4
C11J—C12J—H12J120.2C14N—C13N—C18N118.4 (9)
C18J—C13J—C14J120.7 (8)C14N—C13N—P1N121.8 (7)
C18J—C13J—P1J118.9 (7)C18N—C13N—P1N119.8 (8)
C14J—C13J—P1J120.2 (7)C13N—C14N—C15N120.4 (9)
C13J—C14J—C15J119.8 (8)C13N—C14N—H14N119.8
C13J—C14J—H14J120.1C15N—C14N—H14N119.8
C15J—C14J—H14J120.1C16N—C15N—C14N120.2 (10)
C16J—C15J—C14J118.7 (8)C16N—C15N—H15N119.9
C16J—C15J—H15J120.7C14N—C15N—H15N119.9
C14J—C15J—H15J120.7C15N—C16N—C17N121.3 (10)
C17J—C16J—C15J121.0 (9)C15N—C16N—H16N119.3
C17J—C16J—H16J119.5C17N—C16N—H16N119.3
C15J—C16J—H16J119.5C16N—C17N—C18N119.0 (10)
C16J—C17J—C18J120.1 (8)C16N—C17N—H17N120.5
C16J—C17J—H17J119.9C18N—C17N—H17N120.5
C18J—C17J—H17J119.9C17N—C18N—C13N120.5 (10)
C17J—C18J—C13J119.7 (9)C17N—C18N—H18N119.8
C17J—C18J—H18J120.2C13N—C18N—H18N119.8
C13J—C18J—H18J120.2C20N—C19N—C24N119.6 (9)
C20J—C19J—C24J120.8 (9)C20N—C19N—P1N119.5 (8)
C20J—C19J—P1J121.1 (7)C24N—C19N—P1N120.9 (8)
C24J—C19J—P1J118.1 (7)C19N—C20N—C21N121.6 (10)
C19J—C20J—C21J119.8 (9)C19N—C20N—H20N119.2
C19J—C20J—H20J120.1C21N—C20N—H20N119.2
C21J—C20J—H20J120.1C20N—C21N—C22N117.8 (10)
C20J—C21J—C22J118.4 (9)C20N—C21N—H21N121.1
C20J—C21J—H21J120.8C22N—C21N—H21N121.1
C22J—C21J—H21J120.8C23N—C22N—C21N121.1 (11)
C23J—C22J—C21J121.3 (9)C23N—C22N—H22N119.5
C23J—C22J—H22J119.3C21N—C22N—H22N119.5
C21J—C22J—H22J119.3C22N—C23N—C24N120.5 (10)
C22J—C23J—C24J120.0 (10)C22N—C23N—H23N119.7
C22J—C23J—H23J120.0C24N—C23N—H23N119.7
C24J—C23J—H23J120.0C23N—C24N—C19N119.3 (9)
C23J—C24J—C19J119.6 (9)C23N—C24N—H24N120.3
C23J—C24J—H24J120.2C19N—C24N—H24N120.3
C19J—C24J—H24J120.2C1S—O1S—H1S108.6 (18)
C19K—P1K—C7K111.8 (4)O1S—C1S—H11S109 (3)
C19K—P1K—C13K110.1 (4)O1S—C1S—H12S109 (3)
C7K—P1K—C13K107.6 (4)H11S—C1S—H12S109 (3)
C19K—P1K—C1K108.2 (4)O1S—C1S—H13S109 (2)
C7K—P1K—C1K107.7 (4)H11S—C1S—H13S109 (3)
C13K—P1K—C1K111.4 (4)H12S—C1S—H13S110 (3)
C2K—C1K—C6K121.5 (8)C2S—O2S—H2S108 (3)
C2K—C1K—P1K119.3 (7)O2S—C2S—H21S109 (4)
C6K—C1K—P1K119.1 (7)O2S—C2S—H22S110 (4)
C1K—C2K—C3K119.5 (8)H21S—C2S—H22S110 (5)
C1K—C2K—H2K120.2O2S—C2S—H23S109 (4)
C3K—C2K—H2K120.2H21S—C2S—H23S109 (5)
C2K—C3K—C4K119.8 (9)H22S—C2S—H23S109 (5)
C6A—C1A—C2A—F1A177.4 (8)C19J—P1J—C7J—C12J15.9 (9)
I1A—C1A—C2A—F1A−4.1 (11)C1J—P1J—C7J—C8J75.6 (9)
C6A—C1A—C2A—C3A−1.2 (14)C13J—P1J—C7J—C8J−46.3 (9)
I1A—C1A—C2A—C3A177.4 (7)C19J—P1J—C7J—C8J−165.7 (8)
F1A—C2A—C3A—C4A−178.9 (8)C12J—C7J—C8J—C9J0.2 (16)
C1A—C2A—C3A—C4A−0.4 (14)P1J—C7J—C8J—C9J−178.2 (9)
F1A—C2A—C3A—I2A4.0 (11)C7J—C8J—C9J—C10J1.6 (17)
C1A—C2A—C3A—I2A−177.5 (7)C8J—C9J—C10J—C11J−2.0 (17)
C2A—C3A—C4A—F2A179.7 (8)C9J—C10J—C11J—C12J0.5 (16)
I2A—C3A—C4A—F2A−3.2 (12)C8J—C7J—C12J—C11J−1.7 (14)
C2A—C3A—C4A—C5A3.0 (14)P1J—C7J—C12J—C11J176.7 (7)
I2A—C3A—C4A—C5A−179.9 (7)C10J—C11J—C12J—C7J1.4 (15)
F2A—C4A—C5A—C6A179.4 (8)C1J—P1J—C13J—C18J−165.5 (7)
C3A—C4A—C5A—C6A−3.9 (14)C19J—P1J—C13J—C18J75.3 (8)
F2A—C4A—C5A—I3A−0.7 (12)C7J—P1J—C13J—C18J−44.2 (9)
C3A—C4A—C5A—I3A176.0 (7)C1J—P1J—C13J—C14J19.2 (9)
C2A—C1A—C6A—F3A178.6 (8)C19J—P1J—C13J—C14J−100.0 (8)
I1A—C1A—C6A—F3A0.1 (12)C7J—P1J—C13J—C14J140.5 (7)
C2A—C1A—C6A—C5A0.2 (14)C18J—C13J—C14J—C15J0.0 (13)
I1A—C1A—C6A—C5A−178.2 (7)P1J—C13J—C14J—C15J175.2 (7)
C4A—C5A—C6A—F3A−176.1 (8)C13J—C14J—C15J—C16J−0.7 (13)
I3A—C5A—C6A—F3A4.1 (12)C14J—C15J—C16J—C17J0.2 (13)
C4A—C5A—C6A—C1A2.2 (14)C15J—C16J—C17J—C18J1.0 (14)
I3A—C5A—C6A—C1A−177.7 (7)C16J—C17J—C18J—C13J−1.7 (14)
C6B—C1B—C2B—F1B−177.5 (8)C14J—C13J—C18J—C17J1.2 (14)
I1B—C1B—C2B—F1B0.9 (12)P1J—C13J—C18J—C17J−174.1 (7)
C6B—C1B—C2B—C3B3.3 (14)C1J—P1J—C19J—C20J−135.8 (7)
I1B—C1B—C2B—C3B−178.3 (7)C13J—P1J—C19J—C20J−14.5 (9)
F1B—C2B—C3B—C4B177.8 (7)C7J—P1J—C19J—C20J104.0 (8)
C1B—C2B—C3B—C4B−3.1 (13)C1J—P1J—C19J—C24J43.7 (8)
F1B—C2B—C3B—I2B−4.2 (11)C13J—P1J—C19J—C24J165.0 (7)
C1B—C2B—C3B—I2B175.0 (7)C7J—P1J—C19J—C24J−76.4 (8)
C2B—C3B—C4B—F2B−178.2 (7)C24J—C19J—C20J—C21J1.7 (14)
I2B—C3B—C4B—F2B3.8 (11)P1J—C19J—C20J—C21J−178.8 (7)
C2B—C3B—C4B—C5B0.7 (13)C19J—C20J—C21J—C22J1.0 (14)
I2B—C3B—C4B—C5B−177.3 (6)C20J—C21J—C22J—C23J−3.4 (15)
F2B—C4B—C5B—C6B−180.0 (7)C21J—C22J—C23J—C24J3.0 (15)
C3B—C4B—C5B—C6B1.1 (13)C22J—C23J—C24J—C19J−0.3 (15)
F2B—C4B—C5B—I3B0.8 (11)C20J—C19J—C24J—C23J−2.0 (14)
C3B—C4B—C5B—I3B−178.1 (6)P1J—C19J—C24J—C23J178.4 (7)
C4B—C5B—C6B—F3B179.5 (7)C19K—P1K—C1K—C2K−151.0 (7)
I3B—C5B—C6B—F3B−1.2 (11)C7K—P1K—C1K—C2K87.9 (8)
C4B—C5B—C6B—C1B−0.9 (13)C13K—P1K—C1K—C2K−29.9 (9)
I3B—C5B—C6B—C1B178.4 (7)C19K—P1K—C1K—C6K30.7 (9)
C2B—C1B—C6B—F3B178.4 (8)C7K—P1K—C1K—C6K−90.4 (8)
I1B—C1B—C6B—F3B−0.1 (11)C13K—P1K—C1K—C6K151.8 (7)
C2B—C1B—C6B—C5B−1.3 (14)C6K—C1K—C2K—C3K2.8 (14)
I1B—C1B—C6B—C5B−179.7 (7)P1K—C1K—C2K—C3K−175.5 (7)
C6C—C1C—C2C—F1C−179.0 (7)C1K—C2K—C3K—C4K−1.0 (13)
I1C—C1C—C2C—F1C0.9 (11)C2K—C3K—C4K—C5K−1.4 (14)
C6C—C1C—C2C—C3C1.8 (13)C3K—C4K—C5K—C6K2.2 (15)
I1C—C1C—C2C—C3C−178.3 (7)C4K—C5K—C6K—C1K−0.6 (15)
F1C—C2C—C3C—C4C178.9 (8)C2K—C1K—C6K—C5K−2.0 (14)
C1C—C2C—C3C—C4C−1.9 (13)P1K—C1K—C6K—C5K176.3 (7)
F1C—C2C—C3C—I2C−2.6 (11)C19K—P1K—C7K—C8K−94.3 (8)
C1C—C2C—C3C—I2C176.6 (7)C13K—P1K—C7K—C8K144.6 (7)
C2C—C3C—C4C—F2C179.2 (8)C1K—P1K—C7K—C8K24.4 (8)
I2C—C3C—C4C—F2C0.7 (12)C19K—P1K—C7K—C12K82.3 (8)
C2C—C3C—C4C—C5C2.8 (14)C13K—P1K—C7K—C12K−38.8 (8)
I2C—C3C—C4C—C5C−175.7 (7)C1K—P1K—C7K—C12K−159.0 (7)
F2C—C4C—C5C—C6C179.9 (7)C12K—C7K—C8K—C9K−0.3 (14)
C3C—C4C—C5C—C6C−3.6 (14)P1K—C7K—C8K—C9K176.3 (7)
F2C—C4C—C5C—I3C1.4 (11)C7K—C8K—C9K—C10K−1.3 (14)
C3C—C4C—C5C—I3C177.9 (7)C8K—C9K—C10K—C11K3.2 (14)
C2C—C1C—C6C—F3C178.8 (8)C9K—C10K—C11K—C12K−3.5 (14)
I1C—C1C—C6C—F3C−1.1 (11)C8K—C7K—C12K—C11K0.0 (14)
C2C—C1C—C6C—C5C−2.7 (13)P1K—C7K—C12K—C11K−176.7 (7)
I1C—C1C—C6C—C5C177.4 (6)C10K—C11K—C12K—C7K1.9 (14)
C4C—C5C—C6C—F3C−178.0 (8)C19K—P1K—C13K—C14K−160.9 (7)
I3C—C5C—C6C—F3C0.5 (11)C7K—P1K—C13K—C14K−38.8 (9)
C4C—C5C—C6C—C1C3.5 (13)C1K—P1K—C13K—C14K79.1 (8)
I3C—C5C—C6C—C1C−178.0 (6)C19K—P1K—C13K—C18K20.2 (9)
C6D—C1D—C2D—F1D179.3 (7)C7K—P1K—C13K—C18K142.3 (7)
I1D—C1D—C2D—F1D−3.3 (11)C1K—P1K—C13K—C18K−99.8 (8)
C6D—C1D—C2D—C3D0.6 (13)C18K—C13K—C14K—C15K1.6 (14)
I1D—C1D—C2D—C3D178.1 (7)P1K—C13K—C14K—C15K−177.3 (8)
F1D—C2D—C3D—C4D−179.7 (7)C13K—C14K—C15K—C16K0.2 (15)
C1D—C2D—C3D—C4D−1.0 (13)C14K—C15K—C16K—C17K−2.0 (15)
F1D—C2D—C3D—I2D−4.2 (11)C15K—C16K—C17K—C18K2.2 (15)
C1D—C2D—C3D—I2D174.4 (7)C16K—C17K—C18K—C13K−0.5 (14)
C2D—C3D—C4D—F2D−179.3 (8)C14K—C13K—C18K—C17K−1.4 (14)
I2D—C3D—C4D—F2D5.2 (12)P1K—C13K—C18K—C17K177.4 (7)
C2D—C3D—C4D—C5D−0.1 (14)C7K—P1K—C19K—C24K163.3 (7)
I2D—C3D—C4D—C5D−175.5 (7)C13K—P1K—C19K—C24K−77.1 (9)
F2D—C4D—C5D—C6D−179.2 (8)C1K—P1K—C19K—C24K44.8 (9)
C3D—C4D—C5D—C6D1.5 (14)C7K—P1K—C19K—C20K−18.5 (8)
F2D—C4D—C5D—I3D−0.2 (12)C13K—P1K—C19K—C20K101.1 (8)
C3D—C4D—C5D—I3D−179.4 (7)C1K—P1K—C19K—C20K−137.0 (7)
C4D—C5D—C6D—F3D178.1 (8)C24K—C19K—C20K—C21K1.5 (14)
I3D—C5D—C6D—F3D−0.9 (12)P1K—C19K—C20K—C21K−176.7 (7)
C4D—C5D—C6D—C1D−2.0 (14)C19K—C20K—C21K—C22K−1.4 (15)
I3D—C5D—C6D—C1D178.9 (7)C20K—C21K—C22K—C23K−0.5 (16)
C2D—C1D—C6D—F3D−179.2 (7)C21K—C22K—C23K—C24K2.2 (16)
I1D—C1D—C6D—F3D3.5 (12)C22K—C23K—C24K—C19K−2.0 (16)
C2D—C1D—C6D—C5D1.0 (13)C20K—C19K—C24K—C23K0.1 (14)
I1D—C1D—C6D—C5D−176.4 (7)P1K—C19K—C24K—C23K178.3 (8)
C6E—C1E—C2E—F1E−179.4 (8)C19L—P1L—C1L—C2L91.8 (9)
I1E—C1E—C2E—F1E−2.7 (12)C7L—P1L—C1L—C2L−24.5 (9)
C6E—C1E—C2E—C3E4.6 (14)C13L—P1L—C1L—C2L−146.3 (8)
I1E—C1E—C2E—C3E−178.7 (7)C19L—P1L—C1L—C6L−87.3 (8)
F1E—C2E—C3E—C4E177.7 (8)C7L—P1L—C1L—C6L156.5 (7)
C1E—C2E—C3E—C4E−6.3 (14)C13L—P1L—C1L—C6L34.7 (8)
F1E—C2E—C3E—I2E−2.2 (11)C6L—C1L—C2L—C3L−1.4 (14)
C1E—C2E—C3E—I2E173.8 (7)P1L—C1L—C2L—C3L179.6 (7)
C2E—C3E—C4E—F2E−177.1 (8)C1L—C2L—C3L—C4L0.8 (15)
I2E—C3E—C4E—F2E2.7 (12)C2L—C3L—C4L—C5L0.0 (15)
C2E—C3E—C4E—C5E3.6 (14)C3L—C4L—C5L—C6L−0.4 (15)
I2E—C3E—C4E—C5E−176.5 (7)C4L—C5L—C6L—C1L−0.2 (14)
F2E—C4E—C5E—C6E−178.8 (8)C2L—C1L—C6L—C5L1.0 (14)
C3E—C4E—C5E—C6E0.5 (14)P1L—C1L—C6L—C5L−179.9 (7)
F2E—C4E—C5E—I3E0.0 (11)C19L—P1L—C7L—C8L−45.8 (8)
C3E—C4E—C5E—I3E179.3 (7)C13L—P1L—C7L—C8L−168.0 (7)
C4E—C5E—C6E—F3E178.4 (8)C1L—P1L—C7L—C8L73.3 (8)
I3E—C5E—C6E—F3E−0.4 (11)C19L—P1L—C7L—C12L137.3 (8)
C4E—C5E—C6E—C1E−2.4 (13)C13L—P1L—C7L—C12L15.2 (9)
I3E—C5E—C6E—C1E178.8 (7)C1L—P1L—C7L—C12L−103.6 (8)
C2E—C1E—C6E—F3E179.3 (8)C12L—C7L—C8L—C9L3.0 (14)
I1E—C1E—C6E—F3E2.6 (11)P1L—C7L—C8L—C9L−173.9 (8)
C2E—C1E—C6E—C5E0.0 (13)C7L—C8L—C9L—C10L−1.8 (16)
I1E—C1E—C6E—C5E−176.7 (7)C8L—C9L—C10L—C11L−2.0 (16)
C6F—C1F—C2F—F1F178.7 (8)C9L—C10L—C11L—C12L4.6 (16)
I1F—C1F—C2F—F1F−3.3 (11)C10L—C11L—C12L—C7L−3.3 (15)
C6F—C1F—C2F—C3F−1.5 (13)C8L—C7L—C12L—C11L−0.5 (14)
I1F—C1F—C2F—C3F176.5 (6)P1L—C7L—C12L—C11L176.3 (7)
F1F—C2F—C3F—C4F−177.3 (8)C19L—P1L—C13L—C18L−4.3 (9)
C1F—C2F—C3F—C4F2.9 (13)C7L—P1L—C13L—C18L114.8 (8)
F1F—C2F—C3F—I2F3.8 (11)C1L—P1L—C13L—C18L−125.8 (8)
C1F—C2F—C3F—I2F−176.0 (6)C19L—P1L—C13L—C14L174.2 (7)
C2F—C3F—C4F—F2F179.5 (8)C7L—P1L—C13L—C14L−66.8 (8)
I2F—C3F—C4F—F2F−1.5 (11)C1L—P1L—C13L—C14L52.7 (9)
C2F—C3F—C4F—C5F−2.5 (13)C18L—C13L—C14L—C15L0.1 (15)
I2F—C3F—C4F—C5F176.5 (7)P1L—C13L—C14L—C15L−178.3 (8)
F2F—C4F—C5F—C6F178.5 (8)C13L—C14L—C15L—C16L−0.6 (17)
C3F—C4F—C5F—C6F0.5 (14)C14L—C15L—C16L—C17L1.4 (18)
F2F—C4F—C5F—I3F1.2 (11)C15L—C16L—C17L—C18L−1.6 (19)
C3F—C4F—C5F—I3F−176.8 (7)C14L—C13L—C18L—C17L−0.4 (14)
C2F—C1F—C6F—F3F−179.2 (8)P1L—C13L—C18L—C17L178.1 (8)
I1F—C1F—C6F—F3F2.8 (11)C16L—C17L—C18L—C13L1.1 (16)
C2F—C1F—C6F—C5F−0.6 (13)C7L—P1L—C19L—C24L−53.0 (9)
I1F—C1F—C6F—C5F−178.7 (7)C13L—P1L—C19L—C24L69.7 (9)
C4F—C5F—C6F—F3F179.6 (8)C1L—P1L—C19L—C24L−170.7 (8)
I3F—C5F—C6F—F3F−3.1 (12)C7L—P1L—C19L—C20L124.2 (8)
C4F—C5F—C6F—C1F1.0 (13)C13L—P1L—C19L—C20L−113.2 (8)
I3F—C5F—C6F—C1F178.3 (7)C1L—P1L—C19L—C20L6.4 (9)
C6G—C1G—C2G—F1G178.6 (7)C24L—C19L—C20L—C21L1.6 (14)
I1G—C1G—C2G—F1G0.1 (12)P1L—C19L—C20L—C21L−175.6 (8)
C6G—C1G—C2G—C3G−1.7 (13)C19L—C20L—C21L—C22L−2.8 (15)
I1G—C1G—C2G—C3G179.9 (6)C20L—C21L—C22L—C23L1.9 (16)
F1G—C2G—C3G—C4G−178.6 (7)C21L—C22L—C23L—C24L0.2 (15)
C1G—C2G—C3G—C4G1.6 (13)C20L—C19L—C24L—C23L0.5 (15)
F1G—C2G—C3G—I2G4.1 (11)P1L—C19L—C24L—C23L177.7 (8)
C1G—C2G—C3G—I2G−175.7 (7)C22L—C23L—C24L—C19L−1.4 (15)
C2G—C3G—C4G—F2G178.9 (7)C19M—P1M—C1M—C6M139.2 (8)
I2G—C3G—C4G—F2G−3.8 (11)C13M—P1M—C1M—C6M−100.9 (8)
C2G—C3G—C4G—C5G−1.7 (13)C7M—P1M—C1M—C6M19.6 (9)
I2G—C3G—C4G—C5G175.6 (6)C19M—P1M—C1M—C2M−46.9 (8)
F2G—C4G—C5G—C6G−178.7 (7)C13M—P1M—C1M—C2M73.0 (9)
C3G—C4G—C5G—C6G1.9 (12)C7M—P1M—C1M—C2M−166.5 (7)
F2G—C4G—C5G—I3G−3.8 (11)C6M—C1M—C2M—C3M−1.6 (14)
C3G—C4G—C5G—I3G176.8 (6)P1M—C1M—C2M—C3M−175.6 (7)
C2G—C1G—C6G—F3G−178.6 (7)C1M—C2M—C3M—C4M0.3 (14)
I1G—C1G—C6G—F3G−0.1 (10)C2M—C3M—C4M—C5M−0.3 (14)
C2G—C1G—C6G—C5G1.9 (13)C3M—C4M—C5M—C6M1.5 (15)
I1G—C1G—C6G—C5G−179.6 (6)C4M—C5M—C6M—C1M−2.8 (15)
C4G—C5G—C6G—F3G178.5 (7)C2M—C1M—C6M—C5M2.9 (14)
I3G—C5G—C6G—F3G3.4 (10)P1M—C1M—C6M—C5M176.5 (7)
C4G—C5G—C6G—C1G−2.1 (12)C19M—P1M—C7M—C12M−13.0 (10)
I3G—C5G—C6G—C1G−177.1 (6)C13M—P1M—C7M—C12M−133.7 (9)
C6H—C1H—C2H—F1H−178.2 (8)C1M—P1M—C7M—C12M105.0 (9)
I1H—C1H—C2H—F1H0.4 (11)C19M—P1M—C7M—C8M167.1 (8)
C6H—C1H—C2H—C3H1.6 (13)C13M—P1M—C7M—C8M46.4 (10)
I1H—C1H—C2H—C3H−179.8 (7)C1M—P1M—C7M—C8M−74.9 (9)
F1H—C2H—C3H—C4H180.0 (8)C12M—C7M—C8M—C9M0.2 (17)
C1H—C2H—C3H—C4H0.2 (13)P1M—C7M—C8M—C9M−179.9 (9)
F1H—C2H—C3H—I2H3.7 (11)C7M—C8M—C9M—C10M−0.9 (19)
C1H—C2H—C3H—I2H−176.1 (7)C8M—C9M—C10M—C11M2 (2)
C2H—C3H—C4H—F2H−179.3 (8)C9M—C10M—C11M—C12M−3 (2)
I2H—C3H—C4H—F2H−3.2 (12)C8M—C7M—C12M—C11M−0.7 (16)
C2H—C3H—C4H—C5H−1.7 (14)P1M—C7M—C12M—C11M179.3 (9)
I2H—C3H—C4H—C5H174.4 (7)C10M—C11M—C12M—C7M2.0 (18)
F2H—C4H—C5H—C6H178.9 (8)C19M—P1M—C13M—C14M100.6 (9)
C3H—C4H—C5H—C6H1.3 (14)C7M—P1M—C13M—C14M−139.4 (8)
F2H—C4H—C5H—I3H−2.0 (12)C1M—P1M—C13M—C14M−17.1 (10)
C3H—C4H—C5H—I3H−179.6 (7)C19M—P1M—C13M—C18M−75.4 (9)
C4H—C5H—C6H—F3H−179.3 (8)C7M—P1M—C13M—C18M44.6 (10)
I3H—C5H—C6H—F3H1.7 (13)C1M—P1M—C13M—C18M166.9 (8)
C4H—C5H—C6H—C1H0.7 (15)C18M—C13M—C14M—C15M−0.3 (15)
I3H—C5H—C6H—C1H−178.3 (7)P1M—C13M—C14M—C15M−176.2 (7)
C2H—C1H—C6H—F3H177.9 (8)C13M—C14M—C15M—C16M−0.7 (14)
I1H—C1H—C6H—F3H−0.6 (12)C14M—C15M—C16M—C17M2.3 (15)
C2H—C1H—C6H—C5H−2.1 (14)C15M—C16M—C17M—C18M−3.0 (17)
I1H—C1H—C6H—C5H179.4 (7)C16M—C17M—C18M—C13M2.0 (17)
C13I—P1I—C1I—C2I132.8 (8)C14M—C13M—C18M—C17M−0.4 (17)
C19I—P1I—C1I—C2I−106.5 (8)P1M—C13M—C18M—C17M175.7 (9)
C7I—P1I—C1I—C2I11.3 (9)C13M—P1M—C19M—C24M−162.7 (7)
C13I—P1I—C1I—C6I−48.6 (8)C7M—P1M—C19M—C24M77.8 (8)
C19I—P1I—C1I—C6I72.1 (8)C1M—P1M—C19M—C24M−43.2 (9)
C7I—P1I—C1I—C6I−170.2 (7)C13M—P1M—C19M—C20M20.3 (9)
C6I—C1I—C2I—C3I0.8 (15)C7M—P1M—C19M—C20M−99.2 (8)
P1I—C1I—C2I—C3I179.3 (8)C1M—P1M—C19M—C20M139.8 (8)
C1I—C2I—C3I—C4I−1.4 (16)C24M—C19M—C20M—C21M1.3 (14)
C2I—C3I—C4I—C5I0.4 (16)P1M—C19M—C20M—C21M178.4 (8)
C3I—C4I—C5I—C6I1.2 (16)C19M—C20M—C21M—C22M−0.8 (16)
C4I—C5I—C6I—C1I−1.8 (15)C20M—C21M—C22M—C23M−0.2 (16)
C2I—C1I—C6I—C5I0.8 (14)C21M—C22M—C23M—C24M0.8 (15)
P1I—C1I—C6I—C5I−177.8 (7)C20M—C19M—C24M—C23M−0.8 (14)
C13I—P1I—C7I—C12I−10.8 (9)P1M—C19M—C24M—C23M−177.9 (8)
C1I—P1I—C7I—C12I108.6 (8)C22M—C23M—C24M—C19M−0.2 (15)
C19I—P1I—C7I—C12I−131.7 (7)C19N—P1N—C1N—C6N−24.0 (10)
C13I—P1I—C7I—C8I171.8 (7)C7N—P1N—C1N—C6N96.7 (9)
C1I—P1I—C7I—C8I−68.8 (8)C13N—P1N—C1N—C6N−144.7 (8)
C19I—P1I—C7I—C8I50.9 (8)C19N—P1N—C1N—C2N160.7 (8)
C12I—C7I—C8I—C9I−2.1 (14)C7N—P1N—C1N—C2N−78.6 (9)
P1I—C7I—C8I—C9I175.4 (8)C13N—P1N—C1N—C2N40.0 (9)
C7I—C8I—C9I—C10I0.0 (15)C6N—C1N—C2N—C3N−0.9 (15)
C8I—C9I—C10I—C11I2.0 (16)P1N—C1N—C2N—C3N174.6 (8)
C9I—C10I—C11I—C12I−2.0 (16)C1N—C2N—C3N—C4N1.3 (16)
C8I—C7I—C12I—C11I2.1 (13)C2N—C3N—C4N—C5N−0.9 (16)
P1I—C7I—C12I—C11I−175.2 (7)C3N—C4N—C5N—C6N0.0 (15)
C10I—C11I—C12I—C7I0.0 (15)C4N—C5N—C6N—C1N0.4 (15)
C1I—P1I—C13I—C14I−55.0 (8)C2N—C1N—C6N—C5N0.1 (15)
C19I—P1I—C13I—C14I−175.6 (7)P1N—C1N—C6N—C5N−175.3 (8)
C7I—P1I—C13I—C14I65.5 (8)C19N—P1N—C7N—C8N−45.6 (10)
C1I—P1I—C13I—C18I121.5 (8)C1N—P1N—C7N—C8N−167.3 (9)
C19I—P1I—C13I—C18I1.0 (9)C13N—P1N—C7N—C8N74.2 (10)
C7I—P1I—C13I—C18I−118.0 (8)C19N—P1N—C7N—C12N135.2 (8)
C18I—C13I—C14I—C15I1.6 (14)C1N—P1N—C7N—C12N13.4 (9)
P1I—C13I—C14I—C15I178.3 (8)C13N—P1N—C7N—C12N−105.0 (8)
C13I—C14I—C15I—C16I−2.6 (16)C12N—C7N—C8N—C9N3.2 (17)
C14I—C15I—C16I—C17I1 (2)P1N—C7N—C8N—C9N−176.1 (9)
C15I—C16I—C17I—C18I2 (2)C7N—C8N—C9N—C10N−3.0 (19)
C16I—C17I—C18I—C13I−2.8 (19)C8N—C9N—C10N—C11N1.3 (17)
C14I—C13I—C18I—C17I1.1 (16)C9N—C10N—C11N—C12N0.3 (16)
P1I—C13I—C18I—C17I−175.5 (9)C10N—C11N—C12N—C7N−0.1 (15)
C13I—P1I—C19I—C20I114.8 (7)C8N—C7N—C12N—C11N−1.6 (14)
C1I—P1I—C19I—C20I−4.3 (8)P1N—C7N—C12N—C11N177.7 (7)
C7I—P1I—C19I—C20I−123.6 (7)C19N—P1N—C13N—C14N89.4 (9)
C13I—P1I—C19I—C24I−68.1 (8)C1N—P1N—C13N—C14N−149.4 (8)
C1I—P1I—C19I—C24I172.8 (7)C7N—P1N—C13N—C14N−29.8 (10)
C7I—P1I—C19I—C24I53.4 (8)C19N—P1N—C13N—C18N−87.3 (9)
C24I—C19I—C20I—C21I1.2 (13)C1N—P1N—C13N—C18N33.9 (10)
P1I—C19I—C20I—C21I178.2 (6)C7N—P1N—C13N—C18N153.5 (8)
C19I—C20I—C21I—C22I1.2 (13)C18N—C13N—C14N—C15N1.1 (15)
C20I—C21I—C22I—C23I−2.8 (14)P1N—C13N—C14N—C15N−175.6 (8)
C21I—C22I—C23I—C24I1.9 (15)C13N—C14N—C15N—C16N0.7 (17)
C22I—C23I—C24I—C19I0.6 (16)C14N—C15N—C16N—C17N−3.4 (18)
C20I—C19I—C24I—C23I−2.1 (14)C15N—C16N—C17N—C18N4.2 (18)
P1I—C19I—C24I—C23I−179.2 (8)C16N—C17N—C18N—C13N−2.2 (17)
C13J—P1J—C1J—C6J112.5 (7)C14N—C13N—C18N—C17N−0.4 (16)
C19J—P1J—C1J—C6J−127.3 (7)P1N—C13N—C18N—C17N176.4 (8)
C7J—P1J—C1J—C6J−7.5 (8)C1N—P1N—C19N—C20N82.1 (10)
C13J—P1J—C1J—C2J−68.2 (8)C7N—P1N—C19N—C20N−39.2 (11)
C19J—P1J—C1J—C2J51.9 (8)C13N—P1N—C19N—C20N−158.2 (9)
C7J—P1J—C1J—C2J171.7 (7)C1N—P1N—C19N—C24N−95.9 (9)
C6J—C1J—C2J—C3J−4.4 (14)C7N—P1N—C19N—C24N142.8 (8)
P1J—C1J—C2J—C3J176.4 (7)C13N—P1N—C19N—C24N23.8 (10)
C1J—C2J—C3J—C4J5.3 (14)C24N—C19N—C20N—C21N1.2 (19)
C2J—C3J—C4J—C5J−4.0 (16)P1N—C19N—C20N—C21N−176.9 (10)
C3J—C4J—C5J—C6J1.4 (16)C19N—C20N—C21N—C22N1 (2)
C4J—C5J—C6J—C1J−0.3 (14)C20N—C21N—C22N—C23N−3 (2)
C2J—C1J—C6J—C5J1.9 (13)C21N—C22N—C23N—C24N1.8 (19)
P1J—C1J—C6J—C5J−178.9 (7)C22N—C23N—C24N—C19N0.8 (17)
C1J—P1J—C7J—C12J−102.8 (8)C20N—C19N—C24N—C23N−2.3 (16)
C13J—P1J—C7J—C12J135.3 (8)P1N—C19N—C24N—C23N175.7 (8)
D—H···AD—HH···AD···AD—H···A
C20I—H20I···I3i0.953.163.866 (9)133
C20L—H20L···I60.953.093.821 (9)135
C14M—H14M···I3ii0.953.143.788 (9)127
C8L—H8L···F3Fi0.952.593.351 (10)138
C20L—H20L···I60.953.093.821 (9)135
C18M—H18M···F2Ciii0.952.563.257 (11)130
C18L—H18L···O2S0.952.613.25 (2)125
O1S—H1S···I10.852.713.561 (15)177
O2S—H2S···O1S0.851.832.68 (3)176
C—X···YX···YC—X···YC—X···YX···YC—X···Y
C1A—I1A···I13.5318 (10)175.26 (3)C1E—I1E···I43.5567 (10)177.55 (3)
C3E—I2E···I13.6860 (10)169.40 (3)C3A—I2A···I43.5578 (11)173.31 (3)
C1B—I1B···I13.4466 (9)169.04 (3)C1F—I1F···I43.4131 (10)168.78 (3)
C3G—I2G···I13.4582 (10)169.32 (2)C3C—I2C···I43.4102 (10)172.40 (3)
C5A—I3A···I23.4725 (10)167.88 (3)C5E—I3E···I53.4221 (10)174.57 (3)
C3D—I2D···I23.4963 (10)174.57 (3)C3H—I2H···I53.5754 (10)168.90 (3)
C5Bi—I3Bi···I23.5678 (10)171.87 (3)C5Fii—I3Fii···I53.5696 (10)160.64 (3)
C5Ci—I3Ci···I23.5029 (9)164.46 (3)C5Gii—I3Gii···I53.6253 (10)157.18 (3)
C5Di—I3Di···I23.6906 (10)176.88 (3)C5Hii—I3Hii···I54.0145 (11)166.52 (3)
C1C—I1C···I33.2760 (9)179.47 (3)C1Hii—I1Hii···I33.3977 (10)178.17 (3)
C1G—I1G···I63.2889 (9)172.31 (3)C1Di—I1Di···I63.4609 (10)172.84 (3)
D-H···AD-HH···AD-H···AD···A
C20I—H20I···I3i0.9503.159132.693.866
C20L—H20L···I60.9503.088135.183.821
C14M—H14M···I3ii0.9503.140126.923.788
C8L—H8L···F3Fi0.9502.588137.543.351
C20L—H20L···I60.9503.088135.183.821
C18M—H18M···F2Ciii0.9502.560130.413.257
C18L—H18L···O2S0.9502.612124.503.246
O1S—H1S···I10.8502.711177.363.561
O2S—H2S···O1S0.8501.831176.352.679
Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A D—HH⋯A D⋯A D—H⋯A
C20I—H20I⋯I3i 0.953.163.866 (9)133
C20L—H20L⋯I60.953.093.821 (9)135
C14M—H14M⋯I3ii 0.953.143.788 (9)127
C8L—H8L⋯F3F i 0.952.593.351 (10)138
C20L—H20L⋯I60.953.093.821 (9)135
C18M—H18M⋯F2C iii 0.952.563.257 (11)130
C18L—H18L⋯O2S 0.952.613.25 (2)125
O1S—H1S⋯I10.852.713.561 (15)177
O2S—H2S⋯O1S 0.851.832.68 (3)176

Symmetry codes: (i) ; (ii) ; (iii) .

Table 2

Short C—I⋯I− contacts and XBs (Å, °)

The table is organized to evidence the difference between the two pseudo-centrosymmetric units: similar contacts are on the same line and are also reported even if they are too long to be considered as XBs.

C—X⋯Y X⋯Y C—X⋯Y C—X⋯Y X⋯Y C—X⋯Y
C1A—I1A⋯I13.5318 (10)175.26 (3)C1E—I1E⋯I43.5567 (10)177.55 (3)
C3E—I2E⋯I13.6860 (10)169.40 (3)C3A—I2A⋯I43.5578 (11)173.31 (3)
C1B—I1B⋯I13.4466 (9)169.04 (3)C1F—I1F⋯I43.4131 (10)168.78 (3)
C3G—I2G⋯I13.4582 (10)169.32 (2)C3C—I2C⋯I43.4102 (10)172.40 (3)
C5A—I3A⋯I23.4725 (10)167.88 (3)C5E—I3E⋯I53.4221 (10)174.57 (3)
C3D—I2D⋯I23.4963 (10)174.57 (3)C3H—I2H⋯I53.5754 (10)168.90 (3)
C5B i—I3B i⋯I23.5678 (10)171.87 (3)C5F ii—I3F ii⋯I53.5696 (10)160.64 (3)
C5C i—I3C i⋯I23.5029 (9)164.46 (3)C5G ii—I3G ii⋯I53.6253 (10)157.18 (3)
C5D i—I3D i⋯I23.6906 (10)176.88 (3)C5H ii—I3H ii⋯I54.0145 (11)166.52 (3)
C1C—I1C⋯I33.2760 (9)179.47 (3)C1H ii—I1H ii⋯I33.3977 (10)178.17 (3)
C1G—I1G⋯I63.2889 (9)172.31 (3)C1D i—I1D i⋯I63.4609 (10)172.84 (3)

Symmetry codes: (i) , , ; (ii) , , .

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