Anion-π Interactions in Adducts of Anionic Guests …Anion-π Interactions in Adducts of Anionic Guests with Octahydroxy-pyridine[4]arene: Theoretical and Experimental Study (Supplementary

Anion-π Interactions in Adducts of Anionic Guests

with Octahydroxy-pyridine[4]arene: Theoretical and

Experimental Study

(Supplementary Information)

Alexander B. Rozhenkoa,b*, Wolfgang.W. Schoellerb,c, Matthias C. Letzelb, Björn Deckerb, Jochen

Mattayb.

a Institute of Organic Chemistry of the National Academy of Sciences of Ukraine, Murmans’ka

str. 5, 02660 Kyiv, Ukraine

b Department of Chemistry, Bielefeld University, P. O. Box 10 01 31, 33501 Bielefeld, Germany

c Department of Chemistry of University of California, Riverside, CA 92521-0403, USA

E-mail: [email protected]

Electronic Supplementary Material (ESI) for New Journal of ChemistryThis journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2012

mailto:[email protected]

Table S1. Total (Е, a.u.), zero-point corrected (E+X, a.u., where X is either Zero Point Energy correction (ZPE) or Thermal Correction to Gibbs Free Energy (TCGFE)) and relative energies (∆E and ∆G, kcal/mole) for some Guest@1 and Guest@2 adducts (B3LYP/6-31G*).

Structure Е Correc-tion X X E+X ∆E2 (∆G2) ν, cm-1

1 -1747.517639 ZPE 0.429556 -1747.088083 - 30.1

TCFE 0.376729 -1747.140910 -

NH4+@1 -1804.435251 ZPE 0.477505 -1803.957746 -16.1 32.9

TCFE 0.419672 -1804.015579 -8.4

BF4-@1 -2172.050360 ZPE 0.443926 -2171.606434 -18.8 28.0

TCFE 0.380541 -2171.669819 -7.5

PF6-@1 -2688.192548 ZPE 0.448772 -2687.743776 -19.8 44.3

TCFE 0.385154 -2687.807394 -8.8

H3CCOO-@1 -1976.051818 ZPE 0.477784 -1975.574034 -8.7 32.7

TCFE 0.414739 -1975.637079 5.4

Structure Е Type of X X E+X ∆E1 (∆G1) ν, cm-1

2 -3495.108087 ZPE 0.863815 -3494.244272 -42.7a 54.9

TCFE 0.788144 -3494.319943 -23.9 a

NH4+@2 -3552.037827 ZPE 0.914323 -3551.123504 -22.1 49.4

TCFE 0.832222 -3551.205605 -15.3

BF4-@2 -3919.654569 ZPE 0.878244 -3918.776325 -27.4 21.9

TCFE 0.790616 -3918.863953 -17.0

PF6-@2 -4435.799736 ZPE 0.883050 -4434.916686 -30.3 12.7

TCFE 0.793861 -4435.005875 -21.0

H3CCOO-@2 -3723.657106 ZPE 0.912464 -3722.744642 -17.8 29.9

TCFE 0.826506 -3722.830600 -3.7

a Related to the gas phase dimerization reaction 1 + 1 = 2 +∆E (∆G).


Table S2. Total (Е, a.u.) and relative energies (∆E, kcal/mol) for Guest@2 adducts.

Structure Е(B3LYP/

6-31G*)

∆E1 Е(B3LYP/

TZVP)

∆E1 Е(RI-P86/

TZVPP)

∆E1

2 -3495.108087 -45.7 a -3494.409022 -28.1 a -3496.784690 -23.9 a

NH4+@2 -3552.037827 -22.5 -3551.325910 -18.9 -3553.749018 -22.5

BF4-@2 -3919.654569 -29.8 -3919.003932 -19.5 -3921.543387 -15.0

NO3-@2 -3775.489015 -28.3 -3774.796554 -24.8 -3777.348202 -31.3

PF6-@2 -4435.799736 -30.3 -4435.119932 -17.2 -4437.854064 -12.1

AcO-@2 -3723.657118 -32.1 -3722.940763 -24.3 -3725.456317 -21.0

TFA-@2 -4021.396274 -31.8 -4020.707885 -17.3 -4023.345246 -12.6 a Related to the gas phase dimerization reaction 1 + 1 = 2 +∆E (∆G).

Table S3. Total (Е, a.u.) and relative energies (∆E, kcal/mol) for some Guest@1 adducts.

Structure Е(B3LYP/

6-31G*)

∆E2 Е(B3LYP/

TZVP)

∆E2 Е(RI-P86/

TZVPP)

∆E2

1 -1747.517639 - -1747.182102 - -1748.373326 -

NH4+@2 -1804.435251 -14.9 -1804.086465 -11.0 -1805.328959 -17.0

BF4-@2 -2172.050360 -21.1 -2171.766341 -12.8 -2173.123130 -9.4

NO3-@2 -2027.885345 -20.0 -2027.557253 -17.1 -2028.925676 -24.3

PF6-@2 -2688.192548 -19.8 -2687.881606 -10.1 -2689.433454 -6.3

AcO-@2 -1976.051818 -22.8 -1975.704365 -18.4 -1977.037166 -16.1

TFA-@2 -2273.788571 -21.0 -2273.474261 -13.1 -2274.929459 -9.8


Table S4. Total (Е, a.u.) and reaction energies (∆E and ∆G, kcal/mol) for some Guest@2 adducts calculated at the RI-B97-D/TZVP level of theory.

Guest

E ν,

cm-1

ZPE

TCGFE

E+ZPE

E+TCGFE

∆E1

∆G1

a

∆E5

∆G5

b

∆E6

∆G6

c

EMP2

c

∆E1MP2

a

∆E5MP2

b

∆E6MP2

c

2

-3494.014625 49.3 0.836290 -3493.178335 - 21.8 - -3486.892464 - 53.5 -

0.751320 -3493.263305 - 3.9 -

NH4+@2

-3550.960632 48.2 0.885289 -3550.075344 -33.7 15.0 45.1 -3543.699540 -30.5 29.4 56.7

0.793708 -3550.166924 -26.7 -4.0 22.8

BF4-@2

-3918.571655 19.4 0.849822 -3917.721832 -38.1 27.2 53.3 -3910.791587 -41.0 36.4 65.5

0.752040 -3917.819615 -30.1 21.4 37.2

PF6-@2

-4434.715532 32.7 0.854268 -4433.861264 -42.7 33.7 58.9 -4426.211811 -48.7 42.0 72.1

0.756976 -4433.958556 -33.0 26.5 41.2

NO3-@2

-3774.388089 23.4 0.849602 -3773.538487 -36.5 28.8 53.3 -3766.776966 -47.9 29.3 65.3

0.755155 -3773.632934 -27.4 20.1 35.2

AcO-@2

-3722.548096 30.9 0.883406 -3721.664690 -42.0 28.3 55.8 -3714.993708 -59.2 34.0 73.3

0.787488 -3721.760608 -31.1 23.0 38.5

TFA-@2

-4020.272730 28.6 0.861371 -4019.411359 -39.1 33.5 57.0 -4012.294363 -56.6 42.2 76.1

0.679810 -4019.592920 -26.2 26.2 37.6

a Related to reaction 1 + Guest → Guest@1 + ∆E1 (∆G1). b Related to reaction 2 + 2Guest → 2Guest@1 + ∆E2 (∆G2).c Calculated at the RI-MP2/TZVP//RI-B97-D/TZVP level of theory.


Table S5. Total (Е, a.u.) and reaction energies (∆E and ∆G, kcal/mol) for some Guest@1 adducts calculated at the RI-B97-D/TZVP level of theory.

Guest

Guest

E ν,

cm-1

ZPE

TCGFE

E+ZPE

E+TCGFE

∆E2

∆G2

a

∆E3

∆G5

b

EMP2

c

∆E2MP2

a

∆E3MP2

b

1 - -1746.971792 30.1 0.415581 -1746.556211 - - -1743.403627 - -

0.358389 -1746.613403 - -

NH4+@1 NH4

+ -1803.912346 28.4 0.465014 -1803.447332 -30.0 -18.7 -1800.205574 -27.3 -1.1

0.356549 -1803.555797 -26.8 -30.7

BF4-@1 BF4

- -2171.510133 25.6 0.429513 -2171.080620 -26.1 -10.9 -2167.283621 -29.0 -4.6

0.363230 -2171.146903 -15.8 -8.7

PF6-@1 PF6

- -2687.644761 43.2 0.433546 -2687.211215 -25.2 -9.0 -2682.693305 -30.1 -6.6

0.365313 -2687.279448 -14.7 -6.5

NO3-@1 NO3

- -2027.326117 24.7 0.428827 -2026.897289 -24.5 -7.6 -2023.269279 -36.0 -18.6

0.362647 -2026.963469 -15.1 -7.3

AcO-@1 CH3COO- -1975.481792 35.2 0.462294 -1975.019498 -27.5 -13.7 -1971.473204 -39.3 -25.2

0.395879 -1975.085913 -16.7 -10.5

TFA-@1 CF3COO- -2273.204490 22.3 0.440149 -2272.764341 -23.4 -5.5 -2268.769418 -33.9 -14.3

0.326250 -2272.878240 -11.4 -0.0

a Related to reaction 1 + Guest → Guest@1 + ∆E2 (∆G2). b Related to reaction 2 + 2Guest → 2Guest@1 + ∆E3 (∆G3).c Calculated at the RI-MP2/TZVP//RI-B97-D/TZVP level of theory.


Table S6. Total (Е, a.u.) and reaction energies (∆E and ∆G, kcal/mol) for some Guest@1

adducts calculated at the RI-BP86/TZVP level of theory.

Structure E ν,

cm-1

ZPE

TCGFE

E+ZPE

E+TCGFE

∆E2

∆G2

a

∆E3

∆G5

b

1 -1748.281273 32.8 0.411007 -1747.870266 - -

0.354184 -1747.927089 - -

NH4+@1 -1805.237437 27.4 0.459858 -1804.777579 -19.1 -16.4

0.396587 -1804.840850 -10.5 -17.1

BF4-@1 -2173.023343 16.1 0.424222 -2172.599121 -11.0 -0.2

0.353765 -2172.669578 -3.6 -3.2

PF6-@1 -2689.295454 13.6 0.428067 -2688.867387 -8.7 4.4

0.354466 -2688.940988 -1.9 0.2

NO3-@1 -2028.819293 13.2 0.423728 -2028.395565 -15.0 -4.8

0.355601 -2028.463692 -6.3 -8.7

AcO-@1 -1976.938606 26.2 0.456380 -1976.482226 -18.7 -15.6

0.343146 -1976.595460 -9.4 -14.8

TFA-@1 -2274.821808 11.3 0.434578 -2274.387230 -12.5 -3.2

0.360834 -2274.460974 -2.6 -1.3

a Related to reaction (2): 1 + Guest → Guest@1 + ∆E2 (∆G2).

b Related to reaction (3): 2 + 2Guest → 2Guest@1 + ∆E3 (∆G3).


Table S7. Total (Е, a.u.) and reaction energies (∆E and ∆G, kcal/mol) for some Guest@2

adducts calculated at the RI-BP86/TZVP level of theory.

Structure E ν,

cm-1

ZPE

TCGFE

E+ZPE

E+TCGFE

∆E1

∆G1

a

∆E4

∆G4

b

∆E5

∆G5

c

2 -3496.602820 53.4 0.827518 -3495.775302 21.8 - -

0.742381 -3495.860439 3.9 - -

NH4+@2 -3553.563415 44.2 0.876140 -3552.687274 -22.0 5.7 24.7

0.783965 -3552.779450 -13.8 -3.3 7.2

BF4-@2 -3921.355010 12.1 0.840585 -3920.514425 -17.5 17.2 28.3

0.740891 -3920.614118 -10.6 7.4 11.0

PF6-@2 -4437.622544 14.5 0.844871 -4436.777673 -12.0 16.4 25.1

0.745683 -4436.876861 -3.4 3.7 5.5

NO3-@2 -3777.152237 13.2 0.840199 -3776.312038 -22.5 13.7 29.0

0.742087 -3776.410150 -14.5 5.9 12.2

AcO-@2 -3725.266741 32.8 0.873692 -3724.393048 -22.3 6.8 25.4

0.777044 -3724.489696 -13.0 -1.8 7.6

TFA-@2 -4023.144782 25.4 0.851703 -4022.293079 -13.0 9.8 22.3

0.753510 -4022.391272 -0.7 -0.6 2.0

a Related to reaction (1): 1 + Guest → Guest@1 + ∆E1 (∆G1).

b Related to reaction (4): Guest@2 → Guest@1 + 1 + ∆E4 (∆G4).

c Related to reaction (5): 2 + 2Guest → 2Guest@1 + ∆E5 (∆G5).


Table S8. Calculated total (Е, a.u.) and relative energy values (∆E, kcal/mol) for Guest@1

adducts, corrected on the solvent effects using COSMO routine.

Structure Solvent RI-B97-D/TZVPP//

RI-B97-D/TZVP

RI-BP86/TZVPP//

RI-BP86/TZVP

Е, а.е ∆E2 ∆E3 Е, а.е ∆E2 ∆E3

1 - -1747.065443 - - -1748.375799 - -

CHCl3 -1747.091025 - - -1748.401427 - -

CH2Cl2 -1747.095914 - - -1748.406331 - -

CH3OH -1747.100845 - - -1748.411281 - -

ε=∞ -1747.102882 - - -1748.413327 - -

NH4+@1 - -1804.010059 -31.2 -19.6 -1805.335940 -19.8 -16.5

CHCl3 -1804.086299 -2.6 22.0 -1805.405590 12.9 33.3

CH2Cl2 -1804.100008 1.8 25.0 -1805.418004 18.1 40.9

CH3OH -1804.113560 6.0 29.9 -1805.438433 17.9 37.7

ε=∞ -1804.119074 7.6 35.4 -1805.443895 19.5 39.9

BF4-@1 - -2171.613663 -26.0 -9.2 -2173.127565 -10.4 2.4

CHCl3 -2171.680042 -6.8 13.6 -2173.196557 7.3 22.1

CH2Cl2 -2171.687243 -0.8 19.7 -2173.208981 9.9 24.6

CH3OH -2171.703661 -1.0 16.1 -2173.221301 12.4 26.7

ε=∞ -2171.708445 0.1 20.5 -2173.220727 16.8 34.5

PF6-@1 - -2687.788569 -25.9 -9.1 -2689.439753 -8.6 5.9

CHCl3 -2687.854403 -10.7 5.8 -2689.508441 4.9 17.3

CH2Cl2 -2687.861598 -5.4 10.5 -2689.520866 6.8 18.4

CH3OH -2687.877903 -6.2 5.7 -2689.528058 11.8 25.6

ε=∞ -2687.882671 -5.4 9.6 -2689.532784 12.7 26.2


Table S8 (continued).

Structure Solvent RI-B97-D/TZVPP//

RI-B97-D/TZVP

RI-BP86/TZVPP//

RI-BP86/TZVP

Е, а.е ∆E2 ∆E3 Е, а.е ∆E2 ∆E3

NO3-@1 - -2027.434670 -24.5 -6.2 -2028.928644 -14.8 -6.4

CHCl3 -2027.503118 -2.2 22.7 -2028.999715 5.8 19.2

CH2Cl2 -2027.515466 1.2 23.7 -2029.012578 8.9 22.5

CH3OH -2027.527717 4.4 26.7 -2029.025357 11.7 25.4

ε=∞ -2027.532720 5.6 31.5 -2029.030582 12.8 26.4

AcO-@1 - -1975.584825 -27.4 -12.0 -1977.041925 -17.4 -11.7

CHCl3 -1975.649248 -0.3 26.5 -1977.106832 9.5 26.6

CH2Cl2 -1975.666778 0.5 22.4 -1977.118502 14.1 32.8

CH3OH -1975.672379 8.6 35.2 -1977.123748 22.4 46.7

ε=∞ -1975.677084 10.3 41.0 -1977.134789 20.2 41.2

TFA-@1 - -2273.317837 -23.8 -4.8 -2274.935880 -12.1 -1.0

CHCl3 -2273.379020 -1.9 23.2 -2275.000205 7.9 23.4

CH2Cl2 -2273.389943 1.6 24.6 -2275.011781 11.1 27.0

CH3OH -2273.406874 1.2 20.4 -2275.017397 17.8 37.6

ε=∞ -2273.411654 2.3 24.9 -2275.027951 15.3 31.5


Table S9. Total (Е, a.u.) and relative energies (∆E, kcal/mol) for some Guest@2 adducts, including the

solvent effect calculated with the COSMO routine.

Structure Solvent RI-B97-D/TZVPP//RI-B97-D/TZVP RI-BP86/TZVPP//RI-BP86/TZVP

Е, а.е ∆E1 ∆E5 ∆E6 Е, а.е ∆E1 ∆E5 ∆E6

2 - -3494.199072 - -42.8 a - -3496.788528 - -23.2 a -

CHCl3 -3494.225232 - -27.1 a - -3496.814869 - -7.5 a -

CH2Cl2 -3494.225867 - -21.4 a - -3496.820167 - -4.7 a -

CH3OH -3494.230439 - -18.0 a - -3496.825631 - -1.9 a -

ε=∞ -3494.238145 - -20.3 a - -3496.827928 - -0.8 a -

NH4+@2 - -3551.149235 -34.7 15.1 46.3 -3553.753092 -22.6 6.1 25.9

CHCl3 -3551.209708 4.2 17.8 20.3 -3553.814502 15.7 17.6 4.7

CH2Cl2 -3551.214333 11.6 13.4 11.6 -3553.825649 22.0 18.9 0.8

CH3OH -3551.231565 13.2 16.7 10.8 -3553.836748 28.0 9.8 -8.1

ε=∞ -3551.236028 19.0 16.4 8.8 -3553.841294 30.3 9.5 -10.0

BF4-@2 - -3918.766045 -37.8 28.6 54.6 -3921.550156 -16.6 19.0 29.4

CHCl3 -3918.816311 -8.1 21.6 28.4 -3921.604407 10.8 11.3 4.0

CH2Cl2 -3918.829790 -8.7 28.4 29.3 -3921.614505 15.1 9.4 -0.5

CH3OH -3918.839812 -5.1 21.2 22.2 -3921.624663 19.3 7.4 -5.0

ε=∞ -3918.843945 0.0 20.6 20.5 -3921.628856 20.9 13.6 -3.3

PF6-@2 - -4434.950669 -43.8 34.7 60.7 -4437.858304 -12.3 18.2 26.8

CHCl3 -4435.000940 -18.4 24.2 34.8 -4437.912601 10.7 6.6 1.7

CH2Cl2 -4435.014458 -19.8 30.3 35.7 -4437.922706 14.4 4.0 -2.8

CH3OH -4435.024488 -16.8 22.5 28.7 -4437.932872 17.8 7.8 -4.1

ε=∞ -4435.028625 -12.1 21.7 27.0 -4437.937068 19.2 7.0 -5.7


Table S9 (continued).

NO3-@2 - -3774.587491 -36.5 30.3 54.8 -3777.352859 -22.0 15.6 30.4

CHCl3 -3774.641697 -5.0 27.6 29.8 -3777.407512 9.4 9.8 4.0

CH2Cl2 -3774.651784 -2.8 26.5 25.4 -3777.417720 14.3 8.1 -0.7

CH3OH -3774.661929 1.5 25.3 20.9 -3777.428001 19.1 6.3 -5.4

ε=∞ -3774.666117 6.7 24.7 19.1 -3777.432249 20.9 5.5 -7.3

AcO-@2 - -3722.741820 -42.1 30.0 57.4 -3725.461183 -21.5 9.8 27.3

CHCl3 -3722.793005 -6.3 32.8 33.1 -3725.516394 12.0 14.6 5.1

CH2Cl2 -3722.806634 -5.7 28.1 27.6 -3725.526744 17.6 15.3 1.2

CH3OH -3722.816914 -0.8 36.0 27.4 -3725.537186 23.0 23.8 1.4

ε=∞ -3722.821163 4.8 36.2 25.9 -3725.541506 25.1 16.0 -4.1

TFA-@2 - -2273.317837 -39.8 35.0 58.8 -4023.349900 -12.9 11.9 24.0

CHCl3 -2273.379020 -11.1 34.3 36.3 -4023.401330 15.7 7.8 -0.2

CH2Cl2 -2273.389943 -11.9 36.6 34.9 -4023.415194 17.7 9.3 -1.8

CH3OH -2273.406874 -8.4 28.8 27.6 -4023.425558 21.7 15.9 -2.0

ε=∞ -2273.411654 -3.3 28.3 26.0 -4023.429842 23.3 8.2 -7.2

a ∆E for dimerization reaction: 21 + 1 = 2 + ∆E.


Table S10. Calculated total energy values (Е, a.u.); total energy magnitudes calculated for adduct structures assigning atom charges for the guest or for

the host equal to zero (E’ and E”, respectively); total energy values calculated for the host and for the guest keeping their structures in the adducts

(E(Host) and E(Guest), respectively); BSSE values for the host (∆E’) and for the guest (∆E”); total BSSE correction values (E(Host)+ E(Guest));

interaction (∆Eint ) and preparation (∆Eprep ) energy mgnitudes, calculated at the RI-B97-D/TZVPP// RI-B97-D/TZVP level of theory.

Structure

E E’ E’’ E(Host) E(Guest) ∆E’ ∆E” ∆E’+∆E:”

E(Host)+

E(Guest) ∆Eint ∆Eprep

2 a -3494.199072 -1747.061351 -1747.061351 -1747.059069 -1747.059069 1.43 1.43 2.86 -3494.122702

NH4+@2 -3551.149235 -3494.196193 -56.894707 -3494.195961 -56.894635 0.15 0.04 0.19 -3551.090596 -36.80 1.95

BF4-@2 -3918.766045 -3494.197624 -424.512928 -3494.197351 -424.505011 0.17 4.97 5.14 -3918.702362 -39.96 1.08

PF6-@2 -4434.950669 -3494.197782 -940.690721 -3494.197432 -940.682101 0.22 5.41 5.63 -4434.879533 -44.64 1.03

NO3-@2 -3774.587491 -3494.197282 -280.339171 -3494.197100 -280.330458 0.11 5.47 5.58 -3774.527558 -37.61 1.24

AcO-@2 -3722.741820 -3494.195707 -228.482939 -3494.195376 -228.475349 0.21 4.76 4.97 -3722.670726 -44.61 2.32

TFA-@2 -4020.476946 -3494.196198 -526.222399 -3494.195792 -526.214055 0.25 5.24 5.49 -4020.409847 -42.11 2.06

1 -1747.065443 - - - - - - -

NH4+@1 -1804.010059 -1747.063762 -56.894721 -1747.063525 -56.894650 0.15 0.04 0.19 -1803.958175 -32.56 1.20

BF4-@1 -2171.613663 -1747.063526 -424.511795 -1747.063234 -424.506776 0.18 3.15 3.33 -2171.570010 -27.39 1.39

PF6-@1 -2687.788569 -1747.063638 -940.687640 -1747.063344 -940.682073 0.18 3.49 3.68 -2687.745417 -27.08 1.32

NO3-@1 -2027.434670 -1747.063167 -280.337155 -1747.063393 -280.330242 -0.14 4.34 4.20 -2027.393635 -25.75 1.29

AcO-@1 -1975.584825 -1747.061184 -228.481150 -1747.060733 -228.475335 0.28 3.65 3.93 -1975.536068 -30.60 2.96

TFA-@1 -2273.317837 -1747.062743 -526.219376 -1747.062348 -526.214199 0.25 3.25 3.50 -2273.276547 -25.91 1.94

a the BSSE correction value calculated for the dimerization reaction 2 1 → 2 + ∆E


Cartesian coordinates for the optimized (B3LYP/6-31G*) structures. 2 (C4) C 0.626685 2.616711 3.822122 C -2.616711 0.626685 3.822122 C -0.626685 -2.616711 3.822122 C 2.616711 -0.626685 3.822122 H 0.496193 2.072132 4.756875 H -2.072132 0.496193 4.756875 H -0.496193 -2.072132 4.756875 H 2.072132 -0.496193 4.756875 N 0.969706 3.982019 1.528266 N -3.982019 0.969706 1.528266 N -0.969706 -3.982019 1.528266 N 3.982019 -0.969706 1.528266 C -0.322210 3.908911 2.016256 C 2.058174 3.373019 2.083330 C -0.482871 3.221943 3.260646 C 1.918346 2.651566 3.262191 C -3.908911 -0.322210 2.016256 C -3.373019 2.058174 2.083330 C -3.221943 -0.482871 3.260646 C -2.651566 1.918346 3.262191 C 0.322210 -3.908911 2.016256 C -2.058174 -3.373019 2.083330 C 0.482871 -3.221943 3.260646 C -1.918346 -2.651566 3.262191 C 3.908911 0.322210 2.016256 C 3.373019 -2.058174 2.083330 C 3.221943 0.482871 3.260646 C 2.651566 -1.918346 3.262191 C -1.874130 3.081341 3.853844 C -3.081341 -1.874130 3.853844 C 1.874130 -3.081341 3.853844 C 3.081341 1.874130 3.853844 H 1.098100 4.384633 0.586948 H -4.384633 1.098100 0.586948 H -1.098100 -4.384633 0.586948 H 4.384633 -1.098100 0.586948 H -1.785173 2.933332 4.935930 H -2.430380 4.014386 3.708172 H -2.933332 -1.785173 4.935930 H -4.014386 -2.430380 3.708172 H 1.785173 -2.933332 4.935930 H 2.430380 -4.014386 3.708172 H 2.933332 1.785173 4.935930 H 4.014386 2.430380 3.708172 O -1.256481 4.430391 1.332378 O 3.184071 3.566256 1.409167 O -4.430391 -1.256481 1.332378


O -3.566256 3.184071 1.409167 O 1.256481 -4.430391 1.332378 O -3.184071 -3.566256 1.409167 O 4.430391 1.256481 1.332378 O 3.566256 -3.184071 1.409167 H 3.777043 2.751398 1.460221 H -2.751398 3.777043 1.460221 H -3.777043 -2.751398 1.460221 H 2.751398 -3.777043 1.460221 C -0.626685 2.616711 -3.822122 C 2.616711 0.626685 -3.822122 C 0.626685 -2.616711 -3.822122 C -2.616711 -0.626685 -3.822122 H -0.496193 2.072132 -4.756875 H 2.072132 0.496193 -4.756875 H 0.496193 -2.072132 -4.756875 H -2.072132 -0.496193 -4.756875 N -0.969706 3.982019 -1.528266 N 3.982019 0.969706 -1.528266 N 0.969706 -3.982019 -1.528266 N -3.982019 -0.969706 -1.528266 C 0.322210 3.908911 -2.016256 C -2.058174 3.373019 -2.083330 C 0.482871 3.221943 -3.260646 C -1.918346 2.651566 -3.262191 C 3.908911 -0.322210 -2.016256 C 3.373019 2.058174 -2.083330 C 3.221943 -0.482871 -3.260646 C 2.651566 1.918346 -3.262191 C -0.322210 -3.908911 -2.016256 C 2.058174 -3.373019 -2.083330 C -0.482871 -3.221943 -3.260646 C 1.918346 -2.651566 -3.262191 C -3.908911 0.322210 -2.016256 C -3.373019 -2.058174 -2.083330 C -3.221943 0.482871 -3.260646 C -2.651566 -1.918346 -3.262191 C 1.874130 3.081341 -3.853844 C 3.081341 -1.874130 -3.853844 C -1.874130 -3.081341 -3.853844 C -3.081341 1.874130 -3.853844 H -1.098100 4.384633 -0.586948 H 4.384633 1.098100 -0.586948 H 1.098100 -4.384633 -0.586948 H -4.384633 -1.098100 -0.586948 H 1.785173 2.933332 -4.935930 H 2.430380 4.014386 -3.708172 H 2.933332 -1.785173 -4.935930 H 4.014386 -2.430380 -3.708172 H -1.785173 -2.933332 -4.935930 H -2.430380 -4.014386 -3.708172 H -2.933332 1.785173 -4.935930


H -4.014386 2.430380 -3.708172 O 1.256481 4.430391 -1.332378 O -3.184071 3.566256 -1.409167 O 4.430391 -1.256481 -1.332378 O 3.566256 3.184071 -1.409167 O -1.256481 -4.430391 -1.332378 O 3.184071 -3.566256 -1.409167 O -4.430391 1.256481 -1.332378 O -3.566256 -3.184071 -1.409167 H -3.777043 2.751398 -1.460221 H 2.751398 3.777043 -1.460221 H 3.777043 -2.751398 -1.460221 H -2.751398 -3.777043 -1.460221 NH4

+@2 C 1.152578 -2.451430 3.861033 C -2.454776 -1.220625 3.839595 C -1.223758 2.385939 3.881132 C 2.384087 1.154417 3.902444 N 1.781140 -3.707464 1.570530 N -3.707526 -1.808240 1.536688 N -1.810727 3.678203 1.600524 N 3.677478 1.780636 1.632566 C 2.718969 -2.817341 2.061417 C -2.817583 -2.754362 2.011782 C -2.757477 2.780907 2.059922 C 2.779463 2.718973 2.107696 C .549653 -3.943050 2.113611 C -3.943695 -.586450 2.100890 C -.588540 3.903953 2.168234 C 3.903375 .549212 2.179853 C 2.396901 -2.199770 3.309935 C -2.201432 -2.454645 3.266455 C -2.458026 2.143109 3.303612 C 2.140959 2.398095 3.345692 C .183320 -3.298547 3.287386 C -3.301407 -.241387 3.282264 C -.243980 3.241367 3.338590 C 3.240295 .184523 3.343863 C 3.374606 -1.212546 3.925119 C -1.214272 -3.442772 3.865165 C -3.446256 1.145682 3.884685 C 1.143087 3.375887 3.943420 O 3.760819 -2.599093 1.367265 O -2.598049 -3.783304 1.298874 O -3.786551 2.574476 1.342977 O 2.573059 3.760257 1.408614 O -.181631 -4.807382 1.422221 O -4.805820 .157084 1.419866 O .155491 4.776762 1.501895


O 4.776829 -.183243 1.501678 H .899412 -1.960215 4.799769 H -1.964931 -.984163 4.783372 H -.987704 1.879746 4.816342 H 1.877562 .902311 4.833280 H 3.198824 -1.165838 5.005032 H 4.399107 -1.577883 3.792443 H -1.168458 -3.285623 4.947989 H -1.579429 -4.464863 3.714629 H -3.289505 1.080707 4.966571 H -4.468344 1.513336 3.740263 H 1.078052 3.200565 5.022449 H 1.510406 4.400427 3.816558 H 3.668128 -2.651432 -.531686 H -2.651520 -3.636872 -.586378 H -3.656164 2.648815 -.546534 H 2.659186 3.657758 -.483792 H -1.159197 -4.572789 1.479896 H -4.573319 1.133909 1.498251 H 1.132527 4.541677 1.574959 H 4.542420 -1.161454 1.558763 C 2.228679 -1.571430 -3.799000 C -1.580282 -2.128579 -3.827053 C -2.151331 1.612837 -3.799305 C 1.645232 2.209286 -3.769004 N 3.324101 -2.410331 -1.479277 N -2.410909 -3.271060 -1.526704 N -3.291264 2.421237 -1.490388 N 2.436805 3.308037 -1.434320 C 2.295196 -3.182837 -1.993726 C -3.199158 -2.247665 -2.030376 C -2.251176 3.201799 -1.969575 C 3.225748 2.282606 -1.931780 C 3.783142 -1.243508 -2.020021 C -1.237017 -3.707725 -2.070104 C -3.751506 1.270526 -2.065912 C 1.280677 3.764095 -2.000591 C 1.744531 -2.744029 -3.245825 C -2.767110 -1.676601 -3.275615 C -1.666272 2.774268 -3.212869 C 2.808873 1.724562 -3.190236 C 3.224227 -.763500 -3.206105 C -.755375 -3.119392 -3.243301 C -3.174703 .809975 -3.250433 C .826064 3.203871 -3.195545 C .584184 -3.519866 -3.846604 C -3.564451 -.525319 -3.865569 C -.517985 3.583320 -3.797634 C 3.619122 .585135 -3.788738 O 1.893371 -4.178191 -1.330046 O -4.199985 -1.867818 -1.363365 O -1.868927 4.192788 -1.291072


O 4.214176 1.890604 -1.254365 O 4.756664 -.681867 -1.327463 O -.670638 -4.689988 -1.397793 O -4.739672 .701068 -1.402696 O .701896 4.734381 -1.318396 H 1.814626 -1.242085 -4.752554 H -1.255640 -1.698731 -4.775232 H -1.721626 1.300485 -4.751773 H 1.338040 1.794587 -4.729675 H .553223 -3.341905 -4.926737 H .749907 -4.594357 -3.712799 H -3.393108 -.483734 -4.946442 H -4.634976 -.708749 -3.725913 H -.481213 3.421908 -4.880207 H -.713694 4.650692 -3.648513 H 3.464454 .564258 -4.872685 H 4.686748 .770719 -3.629548 H 1.967870 -4.126214 .651677 H -4.128644 -1.979134 .615798 H -1.981546 4.113561 .686679 H 4.114568 1.967249 .722262 H 4.729529 .320850 -1.399696 H .334339 -4.663634 -1.476297 H -4.711609 -.301604 -1.490066 H -.299105 4.705641 -1.410749 N .041944 .037241 -1.920942 H -.036627 .038030 -.899006 H 1.009633 .274965 -2.206431 H -.602637 .742497 -2.328273 H -.197539 -.899303 -2.295534 BF4

-@2 C -0.1163786758 -2.6842833563 -3.8073203777 C 2.5734988838 0.0017187898 -3.8925827991 C -0.108026757 2.6983904082 -3.840816471 C -2.8051926211 0.0129095979 -3.7569156098 N -0.0329259147 -4.061408199 -1.4955754684 N 4.0420985593 0.0382985729 -1.6367989334 N -0.0597723079 4.1073118198 -1.5484193534 N -4.111918855 0.0158911976 -1.4043215103 C -1.279533548 -3.6911763558 -1.9511493755 C 3.6649657293 -1.2039271941 -2.1084101523 C 1.1624131432 3.7345478849 -2.0701170384 C -3.7599660718 1.2475307845 -1.9156301175 C 1.1457789207 -3.7128369233 -2.0785565649 C 3.6791800197 1.229937602 -2.1881174148 C -1.2732787771 3.7648056483 -2.0679117365 C -3.7835603252 -1.1833225823 -1.9582479092 C -1.3162580732 -3.0118177682 -3.2085674028 C 2.9240141398 -1.2115970116 -3.3320170723


C 1.1255924487 3.0297845879 -3.3121890936 C -3.1127169303 1.2370606381 -3.1863743972 C 1.1450536401 -3.0089793931 -3.2743770059 C 2.9240652556 1.2525186799 -3.3522249911 C -1.3378159103 3.0373489337 -3.2494724193 C -3.1171929858 -1.2255618752 -3.1774881205 C -2.6510354021 -2.5466074351 -3.763738788 C 2.4430901218 -2.534574334 -3.9007246983 C 2.4267754471 2.5611807204 -3.9374131442 C -2.6670094167 2.5521896744 -3.7992690398 O -2.2918797032 -3.9971103248 -1.24377521 O 4.0043310132 -2.2308452227 -1.4418230156 O 2.2148710093 4.0494471575 -1.4279626716 O -4.0436317693 2.287158056 -1.2332062948 O 2.2199436989 -4.1654410096 -1.440501973 O 4.1510671918 2.2915336783 -1.5440876536 O -2.3094586823 4.2186872068 -1.3747434701 O -4.2014262616 -2.2315631481 -1.2646526665 H -0.1431240079 -2.1341781941 -4.7481983564 H 1.9824614502 -0.0073368523 -4.8083338918 H -0.1329473977 2.131870513 -4.7715227838 H -2.2802449262 0.0089840406 -4.7123701739 H 0.0302565742 -4.4232396416 -0.5306722706 H 4.4658005818 0.079138079 -0.695214751 H -0.0634421731 4.5091445866 -0.5977571838 H -4.4591598272 -0.0099184648 -0.4323464983 H -2.5614543729 -2.4368775019 -4.851531845 H -3.4097656227 -3.3177711657 -3.5825282605 H 2.2956526801 -2.4216589956 -4.9817589751 H 3.2213629362 -3.2946570396 -3.7621174908 H 2.2749409133 2.4318935845 -5.015809557 H 3.191884644 3.3370952509 -3.8139862877 H -2.5753738486 2.4261030136 -4.8848790821 H -3.4367057446 3.3151252539 -3.6307626195 H 2.9689811126 -3.4921883035 -1.4835430415 H 3.4758071426 3.043399512 -1.5583521644 H -3.0640447977 3.5382846196 -1.3775133358 H -3.5199959885 -2.9832141706 -1.3043806898 C -1.07393158 -2.329850559 3.8718509224 C 2.546083787 -1.1551813507 3.7592377639 C 1.359337281 2.4621939479 3.7648168722 C -2.2549794972 1.2853192535 3.8852890099 N -1.7926223457 -3.5760074076 1.5978097684 N 3.700030117 -1.8149691849 1.4200466352 N 1.9357788326 3.6782619035 1.4341348298 N -3.5646436257 1.9252066411 1.6223286351 C -0.5097237608 -3.8076281822 2.0482931772 C 3.9511097486 -0.5441846202 1.8945956656 C 0.6839610288 3.9202334144 1.9637614394 C -3.7765315279 0.6571101484 2.122431733 C -2.6810658037 -2.7191256794 2.1718378399 C 2.858554324 -2.7148110199 1.9981932502


C 2.8639441294 2.833551953 1.9659659771 C -2.6971133596 2.8375625106 2.1433660999 C -0.156846964 -3.1789007749 3.2817364796 C 3.3739796486 -0.2211331398 3.1583509558 C 0.4069362747 3.3067169642 3.2243919968 C -3.1182548759 0.3488741977 3.3552696311 C -2.3507106058 -2.0640494605 3.3498107849 C 2.2532324874 -2.4136250168 3.213105941 C 2.6027915393 2.1880647921 3.1676279316 C -2.0042745199 2.5453556598 3.3082591338 C 1.2445997037 -3.3619209417 3.8339189928 C 3.5751261843 1.1689989538 3.7340655296 C -0.9593495238 3.4986966879 3.858193459 C -3.2836238003 -1.0343633218 3.9584357913 O 0.2410564863 -4.5725193935 1.3629549087 O 4.6731464265 0.2328768136 1.1865241046 O -0.1158000508 4.6611111485 1.307965403 O -4.5451933744 -0.121560041 1.476675386 O -3.8457656143 -2.6429678488 1.5383026329 O 2.7488568015 -3.8573694095 1.3388717783 O 3.9870427681 2.7492773061 1.2641501344 O -2.644225846 3.9827786003 1.468155563 H -0.7888946684 -1.8286901312 4.7972674538 H 2.0828669713 -0.8939492165 4.7108755303 H 1.1322460892 1.9704204314 4.7106194832 H -1.7258967847 1.0353198505 4.8049659546 H -2.0273710003 -3.9045278231 0.6477536409 H 3.9929271456 -2.0263517227 0.4532780197 H 2.1101389187 4.003380607 0.4699150147 H -3.9271762637 2.1233574696 0.676660805 H 1.2232985463 -3.1949888812 4.9178480611 H 1.5673203636 -4.3982462951 3.676312019 H 3.4467883578 1.1246436288 4.8223630054 H 4.6046363399 1.4978500132 3.5476509318 H -0.8718376764 3.3430193493 4.9403036834 H -1.2875291 4.5347582991 3.7108955984 H -3.0892850581 -0.9739050879 5.036376949 H -4.3239224023 -1.3612682055 3.8400569719 H -4.2026897355 -1.6979763934 1.5643397572 H 1.7985384429 -4.2129372359 1.3885100746 H 4.3518138915 1.8032790772 1.2864774397 H -1.7024064964 4.3456766092 1.4640595126 B -0.1861574291 -0.4789429544 0.0235840164 F -0.9103435757 -0.881528288 -1.120686965 F -1.1032256405 -0.2195744518 1.0658741468 F 0.5689601083 0.6691854436 -0.2559618824 F 0.6793216108 -1.53797809 0.4033162085


PF6-@2

C -0.548631 2.632592 -3.799294 C -2.628254 -0.541190 -3.802877 C 0.545371 -2.620678 -3.807198 C 2.625074 0.552889 -3.803638 N -0.854956 4.005023 -1.504766 N -4.003059 -0.851910 -1.510377 N 0.853850 -4.000225 -1.517227 N 4.002500 0.857022 -1.511809 C 0.431495 3.897028 -1.992762 C -3.894735 0.435449 -1.995916 C -0.433019 -3.890998 -2.003895 C 3.893589 -0.428954 -2.000908 C -1.953309 3.416821 -2.054546 C -3.414193 -1.949199 -2.061572 C 1.951615 -3.409989 -2.066013 C 3.412989 1.955878 -2.059205 C 0.574164 3.210615 -3.237423 C -3.206920 0.580509 -3.239532 C -0.576827 -3.200669 -3.246243 C 3.204463 -0.570394 -3.244191 C -1.836314 2.706796 -3.241441 C -2.702936 -1.829920 -3.247488 C 1.833507 -2.696346 -3.250612 C 2.700404 1.840007 -3.244670 C 1.959249 3.027534 -3.829826 C -3.023254 1.966723 -3.829171 C -1.962454 -3.015792 -3.836826 C 3.020014 -1.954907 -3.837450 O 1.378613 4.417362 -1.320899 O -4.415977 1.381232 -1.322895 O -1.379504 -4.413540 -1.332844 O 4.415358 -1.376747 -1.331097 O -3.079931 3.639937 -1.389220 O -3.638019 -3.077112 -1.398627 O 3.078836 -3.634887 -1.402279 O 3.637372 3.081882 -1.393253 H -0.431263 2.078931 -4.730819 H -2.073593 -0.422076 -4.733587 H 0.427128 -2.064139 -4.736897 H 2.069395 0.436368 -4.734068 H -0.968321 4.373975 -0.547118 H -4.373220 -0.967180 -0.553418 H 0.968110 -4.372388 -0.560912 H 4.373652 0.969358 -0.554914 H 1.864617 2.886161 -4.913356 H 2.545536 3.941570 -3.676912 H -2.880809 1.874095 -4.912732 H -3.937447 2.552720 -3.676084 H -1.868842 -2.871304 -4.920032 H -2.548646 -3.930226 -3.685976


H 2.876575 -1.859352 -4.920626 H 3.934247 -2.541455 -3.686764 H -3.673398 2.821611 -1.411045 H -2.819697 -3.670565 -1.420749 H 3.672325 -2.816526 -1.422496 H 2.818845 3.675182 -1.412764 C 0.689116 2.587196 3.811256 C -2.591052 0.681345 3.810023 C -0.685144 -2.598936 3.804515 C 2.595108 -0.692962 3.805754 N 1.068855 3.950657 1.522226 N -3.951760 1.065420 1.520114 N -1.066906 -3.955223 1.511575 N 3.954417 -1.070462 1.513872 C -0.221539 3.909480 2.010061 C -3.911172 -0.225900 2.005509 C 0.223981 -3.915237 1.998132 C 3.913827 0.219518 2.002832 C 2.133996 3.301911 2.069269 C -3.303844 2.129576 2.070042 C -2.131634 -3.308471 2.061760 C 3.306866 -2.136198 2.061187 C -0.400960 3.227025 3.252068 C -3.230126 -0.407703 3.247964 C 0.404527 -3.236727 3.242157 C 3.233704 0.397722 3.246297 C 1.978888 2.594158 3.253309 C -2.597394 1.972207 3.254552 C -1.975473 -2.604298 3.247792 C 2.601205 -1.982234 3.246628 C -1.793900 3.116337 3.843788 C -3.120156 -1.801753 3.837269 C 1.797984 -3.128002 3.833059 C 3.124148 1.790084 3.839548 O -1.140063 4.480764 1.339986 O -4.481846 -1.143084 1.333115 O 1.141926 -4.484288 1.325396 O 4.483633 1.138766 1.332501 O 3.270973 3.466556 1.404505 O -3.468029 3.267884 1.407407 O -3.269259 -3.471378 1.397666 O 3.470420 -3.272580 1.395138 H 0.542442 2.036766 4.740534 H -2.041743 0.532936 4.739690 H -0.537675 -2.051513 4.735447 H 2.046441 -0.547198 4.736220 H 1.201511 4.316171 0.565510 H -4.316244 1.200030 0.563281 H -1.200524 -4.317629 0.553821 H 4.318062 -1.202120 0.556346 H -1.707129 2.966038 4.926763 H -2.330582 4.060938 3.694530


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C -1.3928786986 -2.5390123537 -2.5591914574 C -1.3928786986 -2.5591914574 2.5390123537 H 1.8171046298 -0.0047826401 4.582996318 H 1.8171046298 4.582996318 0.0047826401 H 1.8171046298 0.0047826401 -4.582996318 H 1.8171046298 -4.582996318 -0.0047826401 H -2.4744793787 2.4310114407 2.4209992844 H -1.2465393997 3.2912020472 3.3429153126 H -2.4744793787 2.4209992844 -2.4310114407 H -1.2465393997 3.3429153126 -3.2912020472 H -2.4744793787 -2.4310114407 -2.4209992844 H -1.2465393997 -3.2912020472 -3.3429153126 H -2.4744793787 -2.4209992844 2.4310114407 H -1.2465393997 -3.3429153126 3.2912020472 O 1.0716893502 2.2691924822 4.0723142934 O 1.1485505484 -2.2490429644 4.1175891286 O 1.0716893502 4.0723142934 -2.2691924822 O 1.1485505484 4.1175891286 2.2490429644 O 1.0716893502 -2.2691924822 -4.0723142934 O 1.1485505484 2.2490429644 -4.1175891286 O 1.0716893502 -4.0723142934 2.2691924822 O 1.1485505484 -4.1175891286 -2.2490429644 H 1.0389555928 -3.0370763197 3.4842326824 H 1.0389555928 3.4842326824 3.0370763197 H 1.0389555928 3.0370763197 -3.4842326824 H 1.0389555928 -3.4842326824 -3.0370763197 NH4

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PF6-@1

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C -1.081698 -3.042727 1.031842 C -2.397000 -2.629247 1.670631 C -2.542040 2.460563 1.664376 C 2.553689 2.604870 1.590301 C 2.698220 -2.493940 1.597494 O -4.020513 -2.416422 -.721726 O -2.352539 4.027071 -.776630 O 4.132204 2.380245 -.840079 O 2.436068 -3.900334 -.939874 O -4.124319 2.092946 -.850040 O 2.159319 4.102717 -.988899 O 4.267982 -2.142026 -.923648 O -2.070069 -4.043812 -.949696 H -2.071628 -.062748 2.596791 H .038030 2.127148 2.536658 H 2.206470 .037696 2.498960 H .145936 -2.221111 2.575377 H -4.451891 -.161176 -1.540521 H -.112172 4.433125 -1.646288 H 4.656125 .118495 -1.605424 H .161259 -4.313590 -1.713917 H -2.241312 -2.532160 2.752440 H -3.144947 -3.418037 1.520491 H -2.413055 2.341986 2.747630 H -3.315291 3.223943 1.512824 H 2.426575 2.503041 2.674935 H 3.305059 3.387619 1.428826 H 2.592076 -2.371970 2.682355 H 3.472530 -3.254092 1.434548 H -3.463799 2.857919 -.813813 H 2.965912 3.506390 -.869799 H 3.582609 -2.918441 -.869185 H -2.879774 -3.411151 -.831586 C .618449 .033702 -2.657618 C -.701315 .007796 -1.832757 O -1.210173 1.133134 -1.578209 O -1.147015 -1.135830 -1.545554 H 1.234082 -.849622 -2.451481 H 1.193075 .946200 -2.460202 H .375477 .023749 -3.729752 TFA-@1 C -2.95444 -1.489 0.18965 C 0.02947 -2.03106 2.50701 C 2.38506 -2.09887 -0.49759 C -0.59207 -1.51481 -2.82299 N -4.07754 0.91934 0.54977 N 0.46971 0.14172 4.015 N 4.12211 -0.05659 -0.49797 N -0.43298 0.93958 -3.88078


C -3.92915 0.5055 -0.76307 C -0.85867 -0.2057 3.81855 C 3.845 -0.62151 0.73926 C 0.76169 0.24891 -3.76735 C -3.59657 0.27363 1.6507 C 1.55334 -0.46348 3.44692 C 3.52307 -0.37848 -1.68461 C -1.6511 0.52692 -3.42397 C -3.35299 -0.79271 -0.93212 C -1.06826 -1.37814 3.01816 C 2.93319 -1.72514 0.71158 C 0.65364 -1.06573 -3.22336 C -3.06244 -1.00005 1.50692 C 1.36804 -1.61627 2.70026 C 2.65313 -1.4592 -1.72622 C -1.77478 -0.7605 -2.90823 C -3.09137 -1.26989 -2.34601 C -2.49637 -1.76486 2.6907 C 2.52675 -2.34014 2.03563 C 1.93025 -1.85116 -3.00367 O -4.33882 1.26152 -1.68488 O -1.75003 0.48512 4.36975 O 4.40341 -0.14437 1.76064 O 1.82055 0.81237 -4.16559 O -3.77436 0.94111 2.78479 O 2.7088 0.12956 3.74169 O 3.88428 0.39317 -2.70096 O -2.61481 1.41498 -3.59443 H -2.507 -2.47445 0.05365 H -0.13596 -2.92182 1.90023 H 1.68184 -2.93168 -0.50881 H -0.66477 -2.51751 -2.40044 H -4.34247 1.88983 0.67451 H 0.62465 1.03962 4.45954 H 4.67941 0.79056 -0.48221 H -0.35703 1.91629 -4.14255 H -3.07437 -2.36677 -2.36297 H -3.91923 -0.94951 -2.99063 H -2.53584 -2.83792 2.46517 H -3.1235 -1.59785 3.57509 H 2.23505 -3.38498 1.87354 H 3.39589 -2.35029 2.70466 H 1.6926 -2.92099 -2.95658 H 2.59773 -1.70815 -3.86249 H -3.01754 0.74678 3.43286 H 3.40128 -0.03527 3.02181 H 3.09807 0.51125 -3.35408 H -3.33145 1.33333 -2.86546 C 0.97009 2.13358 0.11492 C -0.53781 1.71877 0.24988 O -0.89684 1.50126 1.42584 O -1.16083 1.71428 -0.83189


F 1.51719 1.80257 -1.08794 F 1.77285 1.56444 1.05798 F 1.13027 3.47805 0.24528 Cartesian coordinates for the optimized (RI-B97-D/TZVP) structures. 2 C 2.5966977 -0.6111273 3.8170986 C 0.6111273 2.5966977 3.8170986 C -2.5966977 0.6111273 3.8170986 C -0.6111273 -2.5966977 3.8170986 H 2.0500458 -0.4804790 4.7522062 H 0.4804790 2.0500458 4.7522062 H -2.0500458 0.4804790 4.7522062 H -0.4804790 -2.0500458 4.7522062 N 3.9714647 -0.9537473 1.5168023 N 0.9537473 3.9714647 1.5168023 N -3.9714647 0.9537473 1.5168023 N -0.9537473 -3.9714647 1.5168023 C 3.8937164 0.3420873 2.0101118 C 3.3696377 -2.0472993 2.0787178 C 3.2057093 0.4989866 3.2532009 C 2.6423603 -1.9000624 3.2579416 C -0.3420873 3.8937164 2.0101118 C 2.0472993 3.3696377 2.0787178 C -0.4989866 3.2057093 3.2532009 C 1.9000624 2.6423603 3.2579416 C -3.8937164 -0.3420873 2.0101118 C -3.3696377 2.0472993 2.0787178 C -3.2057093 -0.4989866 3.2532009 C -2.6423603 1.9000624 3.2579416 C 0.3420873 -3.8937164 2.0101118 C -2.0472993 -3.3696377 2.0787178 C 0.4989866 -3.2057093 3.2532009 C -1.9000624 -2.6423603 3.2579416 C 3.0655855 1.8821699 3.8571961 C -1.8821699 3.0655855 3.8571961 C -3.0655855 -1.8821699 3.8571961 C 1.8821699 -3.0655855 3.8571961 H 4.3753263 -1.0816120 0.5730466 H 1.0816120 4.3753263 0.5730466 H -4.3753263 1.0816120 0.5730466 H -1.0816120 -4.3753263 0.5730466 H 2.9045306 1.7820248 4.9375806 H 3.9958083 2.4456078 3.7094908 H -1.7820248 2.9045306 4.9375806 H -2.4456078 3.9958083 3.7094908 H -2.9045306 -1.7820248 4.9375806 H -3.9958083 -2.4456078 3.7094908


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H -1.7820248 -2.9045306 -4.9375806 H -2.4456078 -3.9958083 -3.7094908 H -2.9045306 1.7820248 -4.9375806 H -3.9958083 2.4456078 -3.7094908 H 1.7820248 2.9045306 -4.9375806 H 2.4456078 3.9958083 -3.7094908 O 4.4145611 -1.2816732 -1.3264623 O 3.5691842 3.1823810 -1.4226259 O -1.2816732 -4.4145611 -1.3264623 O 3.1823810 -3.5691842 -1.4226259 O -4.4145611 1.2816732 -1.3264623 O -3.5691842 -3.1823810 -1.4226259 O 1.2816732 4.4145611 -1.3264623 O -3.1823810 3.5691842 -1.4226259 H 2.7367032 3.7678770 -1.4635309 H 3.7678770 -2.7367032 -1.4635309 H -2.7367032 -3.7678770 -1.4635309 H -3.7678770 2.7367032 -1.4635309 NH4

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C -0.4902167 3.5933404 -3.7958158 C 3.5988945 0.5564936 -3.7891328 O 1.8471013 -4.1938932 -1.3257891 O -4.2047202 -1.8228671 -1.3550219 O -1.8306961 4.2205842 -1.2823722 O 4.2188966 1.8483185 -1.2477100 O 4.7369256 -0.6948847 -1.3407034 O -0.6908056 -4.6940958 -1.4135815 O -4.7187041 0.7192614 -1.4085450 O 0.7137043 4.7308175 -1.3240072 H 1.7672566 -1.2413962 -4.7452676 H -1.2536315 -1.6744671 -4.7718142 H -1.6713881 1.3098007 -4.7356895 H 1.3263430 1.7668928 -4.7201969 H 0.5243375 -3.3308439 -4.9293523 H 0.7102549 -4.5985042 -3.7096348 H -3.3527126 -0.4443498 -4.9389482 H -4.6174202 -0.6519687 -3.7192218 H -0.4539225 3.4195455 -4.8775550 H -0.6666117 4.6644052 -3.6386707 H 3.4271083 0.5384869 -4.8715946 H 4.6701172 0.7272363 -3.6271258 H 1.9854796 -4.1050103 0.6343913 H -4.1075906 -1.9964442 0.5989400 H -2.0030439 4.0987727 0.6724948 H 4.0917425 1.9906512 0.7054868 H 4.6877138 0.3183921 -1.3978608 H 0.3242951 -4.6458294 -1.4755451 H -4.6688378 -0.2940718 -1.4819203 H -0.2987525 4.6828798 -1.4022627 N 0.0734177 -0.0123922 -1.9149518 H -0.0075277 0.0261825 -0.8956043 H 1.0000044 0.3441817 -2.2168748 H -0.6659523 0.5710992 -2.3504955 H -0.0267073 -0.9899375 -2.2465090 BF4

-@2 C -0.1364099 -2.6798728 -3.7706877 C 2.5390641 -0.0289392 -3.8718792 C -0.1050568 2.6477250 -3.8036417 C -2.7835151 0.0010940 -3.7026801 N -0.0487607 -4.0754786 -1.4611252 N 4.0169289 0.0011241 -1.6130501 N -0.0464502 4.0756643 -1.5132182 N -4.1151001 0.0032945 -1.3536635 C -1.3010940 -3.7011617 -1.9171064 C 3.6310683 -1.2408168 -2.0894323 C 1.1768208 3.7030420 -2.0468872 C -3.7580353 1.2379053 -1.8693922 C 1.1318642 -3.7432058 -2.0605169


C 3.6658672 1.1964011 -2.1710084 C -1.2637115 3.7385171 -2.0339334 C -3.8022220 -1.2003769 -1.9186048 C -1.3370927 -3.0128309 -3.1652032 C 2.8933956 -1.2444296 -3.3099584 C 1.1307764 2.9912609 -3.2831880 C -3.1014994 1.2238619 -3.1359870 C 1.1200679 -3.0214384 -3.2508074 C 2.9020497 1.2142953 -3.3342844 C -1.3274422 2.9985550 -3.2102168 C -3.1111177 -1.2351631 -3.1259915 C -2.6655220 -2.5508300 -3.7275189 C 2.4117608 -2.5582652 -3.8893018 C 2.4199381 2.5218382 -3.9240013 C -2.6566281 2.5293377 -3.7615026 O -2.3180702 -3.9922748 -1.1989978 O 3.9568147 -2.2752916 -1.4142684 O 2.2360789 4.0182604 -1.4093098 O -4.0372577 2.2817341 -1.1885368 O 2.2149688 -4.1949240 -1.4407521 O 4.1431401 2.2630955 -1.5418347 O -2.3055707 4.2017271 -1.3521162 O -4.2386121 -2.2588891 -1.2455137 H -0.1677278 -2.1113826 -4.7014042 H 1.9364360 -0.0368673 -4.7813865 H -0.1331419 2.0642968 -4.7251350 H -2.2398203 -0.0040177 -4.6485596 H 0.0158496 -4.4517915 -0.4993644 H 4.4366085 0.0426256 -0.6674970 H -0.0485769 4.4789544 -0.5598716 H -4.4735820 -0.0220638 -0.3830902 H -2.5631449 -2.4250287 -4.8133342 H -3.4292534 -3.3195216 -3.5480665 H 2.2456010 -2.4278945 -4.9666891 H 3.1872126 -3.3249619 -3.7581982 H 2.2483017 2.3820902 -4.9993362 H 3.1932399 3.2923039 -3.8031174 H -2.5574751 2.3845654 -4.8452417 H -3.4220440 3.2987426 -3.5928802 H 2.9640195 -3.5015542 -1.4871762 H 3.4530627 3.0152600 -1.5461071 H -3.0578209 3.5105262 -1.3449860 H -3.5484274 -3.0123489 -1.2858578 C -1.0687487 -2.3298222 3.8722666 C 2.5020975 -1.1473741 3.7467899 C 1.3207947 2.4290113 3.7620035 C -2.2560632 1.2465372 3.8906554 N -1.7961528 -3.5933966 1.5973613 N 3.6714120 -1.8127323 1.4035719 N 1.8983581 3.6676731 1.4305943 N -3.5857539 1.8828329 1.6256984 C -0.5092891 -3.8263937 2.0560643


C 3.9211192 -0.5382137 1.8856589 C 0.6411865 3.8963844 1.9646304 C -3.7951123 0.6130362 2.1368385 C -2.6949563 -2.7478040 2.1833046 C 2.8489455 -2.7257743 1.9975216 C 2.8315741 2.8266866 1.9642579 C -2.7222023 2.8020365 2.1487247 C -0.1548597 -3.1878295 3.2837805 C 3.3345710 -0.2163956 3.1469930 C 0.3677896 3.2774873 3.2216234 C -3.1270987 0.3086350 3.3615787 C -2.3485916 -2.0772120 3.3535064 C 2.2286776 -2.4122171 3.2046662 C 2.5631997 2.1710314 3.1640231 C -2.0190922 2.5036644 3.3133517 C 1.2417685 -3.3670889 3.8410446 C 3.5394125 1.1645395 3.7342340 C -0.9894745 3.4651674 3.8675734 C -3.2870586 -1.0659989 3.9769048 O 0.2527201 -4.5808800 1.3672223 O 4.6451028 0.2443533 1.1850757 O -0.1719191 4.6309461 1.3097256 O -4.5576663 -0.1815978 1.4926586 O -3.8701422 -2.6767528 1.5707056 O 2.7525090 -3.8836007 1.3578016 O 3.9633961 2.7462321 1.2780209 O -2.6666286 3.9504730 1.4857571 H -0.7796370 -1.8184588 4.7922055 H 2.0300110 -0.8836856 4.6949930 H 1.0933100 1.9302720 4.7059193 H -1.7199916 0.9952084 4.8076467 H -2.0336805 -3.9339044 0.6471689 H 3.9675007 -2.0253429 0.4325396 H 2.0689484 3.9825946 0.4578220 H -3.9418473 2.0769105 0.6718293 H 1.2172337 -3.1814556 4.9228643 H 1.5709781 -4.4029058 3.6836799 H 3.3967179 1.1106589 4.8215116 H 4.5691395 1.4961724 3.5451118 H -0.8924651 3.2941422 4.9477282 H -1.3279203 4.4993676 3.7192141 H -3.0707921 -0.9992370 5.0512059 H -4.3261976 -1.4024296 3.8623994 H -4.2295648 -1.7205690 1.6027078 H 1.7990787 -4.2431855 1.4152775 H 4.3196070 1.7891553 1.2918432 H -1.7100056 4.3092134 1.4763100 B 0.1375051 -0.0070340 -0.3536058 F -0.0755864 -0.0424272 -1.7588847 F -1.0782557 0.3479048 0.3031461 F 1.1457510 0.9600344 -0.0506876 F 0.5672665 -1.2938727 0.0955842


PF6

-@2 -1 1 C -0.5352105 2.6157581 -3.7918323 C -2.6118611 -0.5280560 -3.7954956 C 0.5319493 -2.6046472 -3.7999191 C 2.6086245 0.5391430 -3.7963280 N -0.8394210 3.9944620 -1.4903185 N -3.9928494 -0.8366531 -1.4959237 N 0.8382679 -3.9900695 -1.5027337 N 3.9917361 0.8410208 -1.4971574 C 0.4500602 3.8846529 -1.9854662 C -3.8825495 0.4537706 -1.9885071 C -0.4516594 -3.8788485 -1.9963891 C 3.8809859 -0.4479554 -1.9934011 C -1.9440388 3.4183982 -2.0494537 C -3.4162077 -1.9402039 -2.0565852 C 1.9423711 -3.4123631 -2.0611815 C 3.4145758 1.9462023 -2.0540482 C 0.5888672 3.1957936 -3.2275987 C -3.1924422 0.5949445 -3.2296833 C -0.5916166 -3.1863708 -3.2363744 C 3.1897528 -0.5854984 -3.2343541 C -1.8199020 2.6989337 -3.2344830 C -2.6955856 -1.8138150 -3.2406753 C 1.8171332 -2.6894187 -3.2439790 C 2.6928496 1.8232662 -3.2378282 C 1.9660132 3.0113850 -3.8304167 C -3.0074199 1.9732442 -3.8296719 C -1.9693090 -3.0001994 -3.8374057 C 3.0041225 -1.9620476 -3.8381625 O 1.4040606 4.3964061 -1.3098266 O -4.3949797 1.4064767 -1.3115624 O -1.4050410 -4.3926148 -1.3213769 O 4.3940124 -1.4026373 -1.3196989 O -3.0770494 3.6423720 -1.3958137 O -3.6407877 -3.0744494 -1.4052941 O 3.0759737 -3.6382493 -1.4092559 O 3.6397639 3.0785374 -1.3996630 H -0.4159439 2.0549588 -4.7202897 H -2.0501458 -0.4070245 -4.7231711 H 0.4118272 -2.0411348 -4.7266227 H 2.0460282 0.4208061 -4.7238172 H -0.9524670 4.3658354 -0.5303796 H -4.3651942 -0.9515567 -0.5365760 H 0.9521857 -4.3642793 -0.5440005 H 4.3649496 0.9531132 -0.5378253 H 1.8589482 2.8555406 -4.9119103 H 2.5590106 3.9232645 -3.6785455 H -2.8504817 1.8682579 -4.9112105 H -3.9194490 2.5659576 -3.6775955


H -1.8632269 -2.8411996 -4.9185375 H -2.5621800 -3.9125168 -3.6876482 H 2.8461909 -1.8539163 -4.9192465 H 3.9162665 -2.5552321 -3.6886551 H -3.6698198 2.8112464 -1.4180059 H -2.8096259 -3.6671866 -1.4277801 H 3.6687445 -2.8070753 -1.4295669 H 2.8085800 3.6713104 -1.4196355 C 0.6768124 2.5702516 3.8108944 C -2.5739713 0.6694189 3.8095785 C -0.6731555 -2.5813425 3.8039782 C 2.5776512 -0.6805040 3.8052746 N 1.0566844 3.9433376 1.5158390 N -3.9446862 1.0536649 1.5138341 N -1.0551061 -3.9477028 1.5052448 N 3.9462998 -1.0580392 1.5071939 C -0.2373131 3.8982564 2.0093771 C -3.9001354 -0.2412659 2.0049640 C 0.2393437 -3.9040516 1.9977420 C 3.9021821 0.2354553 2.0021340 C 2.1277404 3.3047284 2.0722687 C -3.3066408 2.1236571 2.0729589 C -2.1256642 -3.3107267 2.0645265 C 3.3087615 -2.1296604 2.0637632 C -0.4137826 3.2129781 3.2490968 C -3.2161399 -0.4201012 3.2450559 C 0.4169276 -3.2223908 3.2393006 C 3.2193022 0.4106602 3.2433587 C 1.9642406 2.5863667 3.2535648 C -2.5895039 1.9579049 3.2546827 C -1.9611082 -2.5958439 3.2477805 C 2.5926873 -1.9673697 3.2466080 C -1.7991719 3.1027833 3.8511104 C -3.1065787 -1.8066316 3.8445585 C 1.8028603 -3.1139768 3.8403835 C 3.1102632 1.7954350 3.8469961 O -1.1635150 4.4600779 1.3351441 O -4.4612784 -1.1661825 1.3283935 O 1.1649386 -4.4638769 1.3210382 O 4.4627009 1.1623379 1.3277614 O 3.2720742 3.4705218 1.4209519 O -3.4717630 3.2692249 1.4236443 O -3.2706023 -3.4746329 1.4137617 O 3.4733142 -3.2733289 1.4109558 H 0.5276696 2.0141644 4.7379401 H -2.0188181 0.5185054 4.7368976 H -0.5231764 -2.0279627 4.7325083 H 2.0233376 -0.5323015 4.7335326 H 1.1890156 4.3074217 0.5549760 H -4.3078287 1.1878441 0.5528700 H -1.1883226 -4.3089971 0.5434438 H 4.3085566 -1.1894036 0.5455158


H -1.7012143 2.9379619 4.9321448 H -2.3411180 4.0462657 3.7018831 H -2.9428516 -1.7107255 4.9259437 H -4.0499184 -2.3482855 3.6933389 H 1.7058786 -2.9523178 4.9219826 H 2.3446501 -4.0570282 3.6879139 H 2.9475172 1.6963674 4.9282439 H 4.0534543 2.3375407 3.6965112 H 3.8184794 2.6087070 1.4395886 H -2.6099875 3.8156177 1.4442457 H -3.8170029 -2.6128781 1.4354498 H 2.6115753 -3.8197866 1.4307593 P 0.0003591 0.0002721 -0.0776988 F -0.0003461 0.0028844 -1.7332909 F 0.0010722 -0.0023194 1.5778939 F -1.1103389 -1.2396059 -0.0794196 F 1.1110763 1.2401597 -0.0764741 F -1.2395217 1.1109822 -0.0756693 F 1.2402439 -1.1104298 -0.0802219 NO3

-@2 C 1.5962084 -2.2536479 3.7308635 C -2.0642109 -1.3905917 3.9090438 C -1.2075228 2.2789206 3.8696564 C 2.4563101 1.4186348 3.6891054 N 2.2084571 -3.4644643 1.3945398 N -3.3831494 -2.1112005 1.6643825 N -2.0469212 3.4913247 1.6058357 N 3.5516262 2.1451460 1.3283553 C 3.0901361 -2.4968175 1.8453064 C -2.3988161 -2.9762559 2.1133318 C -2.8821993 2.5256496 2.1425143 C 2.6097200 3.0036937 1.8695277 C 1.0381060 -3.8015550 2.0094995 C -3.6954221 -0.9141055 2.2410186 C -0.8222024 3.8308901 2.1048747 C 3.9155704 0.9452274 1.8677464 C 2.7814697 -1.9009566 3.1051957 C -1.7425263 -2.6055687 3.3265719 C -2.4490915 1.9287900 3.3658180 C 2.0780318 2.6341592 3.1418981 C 0.6932867 -3.1954007 3.2155958 C -3.0313278 -0.5117126 3.3970888 C -0.3586555 3.2213988 3.2679676 C 3.3672144 0.5404597 3.0828190 C 3.6854801 -0.8210902 3.6629892 C -0.6377776 -3.4837818 3.8758890 C -3.2926533 0.8478791 4.0089954 C 1.0301989 3.5102840 3.7965106 O 4.1006369 -2.2112982 1.1191663


O -2.1561016 -4.0258553 1.4308847 O -3.9611900 2.2453158 1.5233754 O 2.2909655 4.0486222 1.2093727 O 0.3379605 -4.7433698 1.3918780 O -4.6718978 -0.2466218 1.6395407 O -0.1870244 4.7755904 1.4220529 O 4.8254543 0.2766127 1.1716480 H 1.3478132 -1.7704482 4.6776621 H -1.5362562 -1.0974197 4.8183827 H -0.8659598 1.7942871 4.7861104 H 2.0204676 1.1242328 4.6455859 H 2.3274352 -3.8034644 0.4228048 H -3.7786471 -2.2841809 0.7224391 H -2.2682005 3.8362212 0.6544845 H 3.8435580 2.3154086 0.3493102 H 3.5548738 -0.7797324 4.7523736 H 4.7338247 -1.0767001 3.4584518 H -0.5443957 -3.3009486 4.9544943 H -0.9025596 -4.5401339 3.7341217 H -3.0549157 0.8049795 5.0800134 H -4.3562736 1.1028134 3.9094030 H 1.0415949 3.3253808 4.8787023 H 1.2786823 4.5673969 3.6323526 H -0.6615561 -4.5456824 1.4603346 H -4.4771399 0.7553601 1.6536281 H 0.8155689 4.5798070 1.3957443 H 4.6296871 -0.7261676 1.2023077 C 2.0634531 -1.3925264 -3.9087494 C -1.5977109 -2.2532665 -3.7304101 C -2.4554144 1.4194136 -3.6894673 C 1.2092028 2.2774334 -3.8701518 N 3.3818676 -2.1134947 -1.6639045 N -2.2105735 -3.4629933 -1.3937137 N -3.5500484 2.1470410 -1.3287479 N 2.0494422 3.4899947 -1.6067090 C 2.3969805 -2.9779926 -2.1126779 C -3.0918047 -2.4950873 -1.8447961 C -2.6075884 3.0048528 -1.8701228 C 2.8840757 2.5236123 -2.1431141 C 3.6949994 -0.9167664 -2.2408380 C -1.0404137 -3.8009161 -2.0085752 C -3.9148824 0.9473057 -1.8679217 C 0.8248848 3.8301039 -2.1057706 C 1.7409420 -2.6071388 -3.3260184 C -2.7827702 -1.8997278 -3.1048276 C -2.0761898 2.6347428 -3.1424271 C 2.4505841 1.9267111 -3.3662691 C 3.0311837 -0.5141746 -3.3969766 C -0.6952942 -3.1953470 -3.2148762 C -3.3669189 0.5420009 -3.0830112 C 0.3608955 3.2205326 -3.2686517 C 0.6355823 -3.4847140 -3.8751205


C -3.6861217 -0.8194524 -3.6628795 C -1.0278096 3.5100730 -3.7972407 C 3.2934501 0.8451002 -4.0091862 O 2.1536576 -4.0273231 -1.4300634 O -4.1022454 -2.2089691 -1.1188057 O -2.2880434 4.0496609 -1.2101268 O 3.9628552 2.2426828 -1.5238743 O 4.6719453 -0.2498043 -1.6394686 O -0.3408076 -4.7429102 -1.3906550 O -4.8251696 0.2794380 -1.1716796 O 0.1902827 4.7753643 -1.4231893 H 1.5357336 -1.0992062 -4.8181764 H -1.3490704 -1.7704853 -4.6773592 H -2.0198559 1.1245773 -4.6459435 H 0.8673392 1.7927911 -4.7864887 H 3.7771927 -2.2865805 -0.7219078 H -2.3298815 -3.8019264 -0.4220021 H -3.8417709 2.3176165 -0.3496874 H 2.2708883 3.8349119 -0.6554106 H 0.5422997 -3.3020441 -4.9537618 H 0.8996733 -4.5412126 -3.7331413 H -3.5555284 -0.7784380 -4.7522789 H -4.7346224 -1.0743225 -3.4582260 H -1.0393181 3.3249013 -4.8793854 H -1.2756717 4.5673764 -3.6333610 H 3.0557138 0.8021221 -5.0802012 H 4.3572369 1.0993468 -3.9096249 H 4.4779005 0.7522952 -1.6538229 H -0.8124079 4.5801241 -1.3967543 H 0.6588505 -4.5458925 -1.4592724 H -4.6300566 -0.7235017 -1.2020924 N -0.0011401 -0.1338194 0.0000239 O 1.0906783 0.5047767 -0.0761921 O -1.0999832 0.4922933 0.0792272 O 0.0058922 -1.4023644 -0.0029398 AcO-@2 C -2.8065361 0.2078461 3.6501979 C 0.2459314 2.3802048 3.9331366 C 2.4581696 -0.6665615 3.9015480 C -0.6095838 -2.8512874 3.6110963 N -4.0933591 0.5892731 1.3063276 N 0.6318647 3.9245021 1.7499137 N 3.9893035 -0.7953253 1.6797770 N -0.7188638 -4.0668796 1.2024402 C -3.9506560 -0.7185591 1.7317294 C -0.6817689 3.7369740 2.1558784 C 3.7936618 0.4633237 2.2309818 C 0.5305661 -3.9468753 1.7833295 C -3.5740459 1.6759117 1.9425126


C 1.7230978 3.3558608 2.3406806 C 3.4217993 -1.9518398 2.1415560 C -1.8754290 -3.5616373 1.7223445 C -3.3166603 -0.9017561 2.9978101 C -0.8632022 2.9558011 3.3426096 C 3.0240066 0.5084061 3.4337678 C 0.5722182 -3.3461430 3.0724906 C -2.9113032 1.5159060 3.1566040 C 1.5612702 2.5502227 3.4610607 C 2.6242755 -1.9161738 3.2831215 C -1.8497355 -2.9342171 2.9698748 C -3.1025285 -2.3006197 3.5340057 C -2.2647142 2.6933590 3.8518697 C 2.7424791 1.8435699 4.0916255 C 1.9049387 -3.1577558 3.7671493 O -4.4072031 -1.6532869 0.9914613 O -1.6099390 4.2725695 1.4754196 O 4.2960496 1.4709577 1.6339548 O 1.5472770 -4.3757725 1.1297760 O -3.8186661 2.8381371 1.3480817 O 2.8879757 3.6781550 1.7781284 O 3.7192680 -3.0368138 1.4408357 O -2.9537718 -3.7724351 0.9924818 H -2.2931158 0.0579934 4.6021705 H 0.0969710 1.7595480 4.8185859 H 1.8401576 -0.6197065 4.7996883 H -0.5683605 -2.3662543 4.5882162 H -4.3935107 0.7405527 0.3273916 H 0.7834296 4.3625364 0.8238471 H 4.4282166 -0.8385681 0.7438892 H -0.7631285 -4.3791984 0.2164575 H -3.0119754 -2.2520834 4.6272760 H -3.9735455 -2.9249779 3.2934997 H -2.2146413 2.4845192 4.9288601 H -2.8786085 3.5928342 3.7103415 H 2.5261177 1.6728197 5.1543545 H 3.6351427 2.4800697 4.0287368 H 1.7313621 -3.0661289 4.8472965 H 2.5370262 -4.0404985 3.6015485 H -3.0143210 3.4469753 1.4296605 H 3.5134498 2.8812557 1.7929740 H -3.5907363 -2.9610788 1.0332700 C -2.3066490 -0.5419439 -3.9658379 C -0.5535280 2.7660296 -3.6938703 C 2.7857398 0.9956965 -3.6247242 C 1.0131663 -2.3102628 -3.8986720 N -3.8028616 -1.1157454 -1.7872589 N -1.0977343 3.9800002 -1.3407940 N 4.0056539 1.2972369 -1.2332569 N 1.3311661 -3.7943991 -1.6621669 C -3.7774763 0.2063841 -2.1966220 C 0.2161250 4.0064460 -1.7681790


C 4.0504372 0.0322363 -1.8011496 C 0.0624350 -3.7802209 -2.2269170 C -3.0851268 -2.1202621 -2.3627544 C -2.1102924 3.3283575 -1.9808403 C 3.3503031 2.3746311 -1.7651808 C 2.4051886 -3.0911995 -2.1293153 C -3.0290452 0.4842721 -3.3823659 C 0.4833619 3.4113432 -3.0346576 C 3.4430770 -0.1000210 -3.0865176 C -0.0777011 -3.0232274 -3.4338312 C -2.3027840 -1.8605878 -3.4851428 C -1.8615975 2.6964419 -3.2004576 C 2.7084582 2.2476132 -2.9962268 C 2.2740285 -2.3122377 -3.2742287 C -2.9469784 1.9055003 -3.8971538 C 1.8999657 3.3921882 -3.5699267 C 3.4198262 -1.4533819 -3.7664668 C -1.4347704 -2.9366388 -4.1011131 O -4.4169281 1.0702470 -1.5126242 O 1.0918496 4.5567445 -1.0118120 O 4.6113985 -0.9070841 -1.1456423 O -0.8657154 -4.4267287 -1.6491497 O -3.2525927 -3.3142972 -1.8025008 O -3.2901257 3.4107096 -1.3887191 O 3.4157604 3.4797586 -1.0403138 O 3.5231142 -3.2574228 -1.4280768 H -1.7087671 -0.3165481 -4.8511694 H -0.3389516 2.2845822 -4.6499330 H 2.2936368 0.8784048 -4.5917053 H 0.8916798 -1.7106089 -4.8024566 H -4.1812968 -1.3136283 -0.8426416 H -1.2882870 4.2559821 -0.3597847 H 4.3252560 1.3887851 -0.2525176 H 1.4295070 -4.2166512 -0.7194947 H -2.7299834 1.8802256 -4.9733177 H -3.9161115 2.4029053 -3.7586067 H 1.8640706 3.2845831 -4.6619043 H 2.3943397 4.3459219 -3.3412861 H 3.3099876 -1.3030479 -4.8483501 H 4.3735921 -1.9694610 -3.5938458 H -1.2895112 -2.7081685 -5.1652946 H -1.9394553 -3.9093299 -4.0306938 H -2.3766320 -3.8179031 -1.7905194 H 2.5223211 3.9971724 -1.0869635 H 4.0413944 -2.3831390 -1.3789453 H 2.8982647 -3.6557894 1.3782797 H -3.7965923 2.5265513 -1.4769061 C 0.8623559 -0.1036129 0.0968797 C -0.6865786 0.0881476 0.0989584 O -1.1166435 1.2770214 0.1279883 O -1.3673886 -0.9770982 0.0561847 H 1.1463193 -0.8575099 0.8428229


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H -4.1451945 -3.0004329 3.1335386 H -2.7449960 2.5497082 4.6679325 H -3.3632811 3.5823314 3.3632775 H 1.9990980 1.9763211 5.2739726 H 3.1480914 2.7975639 4.1993916 H 1.4306366 -2.7950650 5.0959134 H 2.3662187 -3.7804495 3.9538925 H -3.3450354 3.3363793 1.0850555 H 3.1800480 3.0843102 1.9411355 H 2.8889950 -3.4571024 1.7533875 H -3.5972638 -3.1059577 0.9156580 C -1.9775393 -0.7863918 -4.0743377 C -0.3950861 2.5883748 -3.8040543 C 3.0438589 0.9966936 -3.4491025 C 1.4203866 -2.3987402 -3.7131918 N -3.6137377 -1.3631539 -1.9997460 N -1.1705506 3.8652252 -1.5525100 N 4.0511830 1.4364370 -0.9825992 N 1.6247829 -3.7854035 -1.4028694 C -3.6255675 -0.0540274 -2.4585926 C 0.1721912 3.9379628 -1.8820367 C 4.1895742 0.1541186 -1.4935892 C 0.4024428 -3.8395464 -2.0566101 C -2.8049744 -2.3511746 -2.4823689 C -2.1046080 3.1487763 -2.2412165 C 3.3867819 2.4595532 -1.6008335 C 2.7019035 -3.0524544 -1.8155264 C -2.7951623 0.2196195 -3.5907934 C 0.5623387 3.3012773 -3.0977946 C 3.7002368 -0.0494305 -2.8195539 C 0.3247311 -3.1377770 -3.2995718 C -1.9466783 -2.0864350 -3.5472059 C -1.7362145 2.4832895 -3.4096158 C 2.8499603 2.2611469 -2.8711864 C 2.6287686 -2.3231299 -2.9989315 C -2.7342156 1.6234142 -4.1534265 C 2.0146420 3.3372753 -3.5346091 C 3.7739917 -1.4317410 -3.4382842 C -0.9833755 -3.1345550 -4.0634004 O -4.3578411 0.7981624 -1.8614310 O 0.9583348 4.5591617 -1.0878187 O 4.7216110 -0.7367851 -0.7518365 O -0.5463546 -4.4952343 -1.5183257 O -2.9544309 -3.5315707 -1.8925058 O -3.3288643 3.1996507 -1.7379655 O 3.3416644 3.5884109 -0.9085716 O 3.7652728 -3.1384608 -1.0236230 H -1.3197439 -0.5592054 -4.9152506 H -0.0888175 2.0777452 -4.7188703 H 2.6308837 0.8217817 -4.4440444 H 1.3420852 -1.8370746 -4.6456609 H -4.0742059 -1.5514194 -1.0917647


H -1.4553012 4.1788512 -0.6058078 H 4.2723378 1.5731607 0.0186141 H 1.6587140 -4.1570716 -0.4356973 H -2.4370318 1.5689805 -5.2090530 H -3.7301247 2.0831939 -4.1053782 H 2.0569006 3.1932455 -4.6221685 H 2.4386675 4.3253701 -3.3099844 H 3.7403328 -1.3294241 -4.5308476 H 4.7306099 -1.9021341 -3.1743594 H -0.7726433 -2.9279612 -5.1209811 H -1.4460931 -4.1285300 -4.0002742 H -2.0534996 -3.9894404 -1.8032214 H -3.7934636 2.2968969 -1.8321635 H 2.4353534 4.0553271 -1.0337705 H 4.2364251 -2.2363060 -0.9680956 C 0.6052949 0.0087038 -0.2259873 C -0.9589137 0.0513621 0.0619531 O -1.4270521 1.2077701 0.0699860 O -1.4887522 -1.0715343 0.1766637 F 1.2376866 -1.1192166 0.2248608 F 1.2961823 1.0609507 0.3165641 F 0.8285910 0.0570175 -1.5787026 1 C -0.0039835 2.6790322 -1.1093560 C 2.6790322 0.0039835 -1.1093560 C 0.0039835 -2.6790322 -1.1093560 C -2.6790322 -0.0039835 -1.1093560 H -0.0152379 2.1251038 -2.0493101 H 2.1251038 0.0152379 -2.0493101 H 0.0152379 -2.1251038 -2.0493101 H -2.1251038 -0.0152379 -2.0493101 N -0.0026547 4.0786582 1.1903089 N 4.0786582 0.0026547 1.1903089 N 0.0026547 -4.0786582 1.1903089 N -4.0786582 -0.0026547 1.1903089 C 1.2482657 3.7259820 0.6801543 C -1.2198438 3.7157446 0.6678227 C 1.2207204 3.0068782 -0.5565720 C -1.2468165 3.0075883 -0.5320083 C 3.7259820 -1.2482657 0.6801543 C 3.7157446 1.2198438 0.6678227 C 3.0068782 -1.2207204 -0.5565720 C 3.0075883 1.2468165 -0.5320083 C -1.2482657 -3.7259820 0.6801543 C 1.2198438 -3.7157446 0.6678227 C -1.2207204 -3.0068782 -0.5565720 C 1.2468165 -3.0075883 -0.5320083 C -3.7259820 1.2482657 0.6801543 C -3.7157446 -1.2198438 0.6678227


C -3.0068782 1.2207204 -0.5565720 C -3.0075883 -1.2468165 -0.5320083 C 2.5364415 2.5495199 -1.1482460 C 2.5495199 -2.5364415 -1.1482460 C -2.5364415 -2.5495199 -1.1482460 C -2.5495199 2.5364415 -1.1482460 H -0.0039181 4.5683021 2.0804692 H 4.5683021 0.0039181 2.0804692 H 0.0039181 -4.5683021 2.0804692 H -4.5683021 -0.0039181 2.0804692 H 2.4117797 2.3999633 -2.2276863 H 3.2946743 3.3300436 -1.0038746 H 2.3999633 -2.4117797 -2.2276863 H 3.3300436 -3.2946743 -1.0038746 H -2.4117797 -2.3999633 -2.2276863 H -3.2946743 -3.3300436 -1.0038746 H -2.3999633 2.4117797 -2.2276863 H -3.3300436 3.2946743 -1.0038746 O 2.2782807 4.0476263 1.3343555 O -2.2620880 4.1065038 1.3880684 O 4.0476263 -2.2782807 1.3343555 O 4.1065038 2.2620880 1.3880684 O -2.2782807 -4.0476263 1.3343555 O 2.2620880 -4.1065038 1.3880684 O -4.0476263 2.2782807 1.3343555 O -4.1065038 -2.2620880 1.3880684 H -3.0500196 3.4465303 1.2858744 H 3.4465303 3.0500196 1.2858744 H 3.0500196 -3.4465303 1.2858744 H -3.4465303 -3.0500196 1.2858744 NH4

+@1 C -1.9853923 -1.8170022 1.1740176 C -1.8001541 1.9794235 1.1719140 C 1.9764962 1.8278608 1.1748079 C 1.8177218 -1.9895948 1.1734582 N -2.9985683 -2.7485929 -1.1473970 N -2.7649440 3.0216814 -1.1229404 N 2.9813407 2.7616480 -1.1502822 N 2.7645583 -3.0131746 -1.1375319 C -1.8875817 -3.4325015 -0.6404661 C -3.4399644 1.9033035 -0.6207008 C 1.8800092 3.4506660 -0.6280143 C 3.4400406 -1.8976418 -0.6308446 C -3.5647932 -1.6150495 -0.6157296 C -1.6276646 3.5872999 -0.5983664 C 3.5415879 1.6192034 -0.6332734 C 1.6272944 -3.5769257 -0.6129105 C -1.3750279 -2.9242493 0.6035183 C -2.9187548 1.3798917 0.6130513


C 1.3813172 2.9468706 0.6216271 C 2.9288494 -1.3857951 0.6105912 C -3.0590127 -1.1150532 0.5885939 C -1.1100312 3.0683596 0.5931310 C 3.0350237 1.1102677 0.5691930 C 1.1170774 -3.0647748 0.5847275 C -0.1600456 -3.6010698 1.2030005 C -3.5904602 0.1616994 1.2102722 C 0.1604855 3.6121620 1.2184751 C 3.5879378 -0.1561190 1.1976993 O -1.4206047 -4.3953422 -1.2933155 O -4.4076230 1.4389514 -1.2684369 O 1.4088560 4.4138594 -1.2780537 O 4.3995924 -1.4246391 -1.2862825 O -4.5557576 -1.1180180 -1.3302000 O -1.1440803 4.5913134 -1.3033594 O 4.5291554 1.1245377 -1.3523403 O 1.1363945 -4.5730611 -1.3254650 H -1.6101759 -1.4575744 2.1340166 H -1.4296831 1.5966831 2.1247506 H 1.6065700 1.4640722 2.1351384 H 1.4498221 -1.6103396 2.1287564 H -3.3885969 -3.1030771 -2.0181685 H -3.1284790 3.4177532 -1.9873194 H 3.3638178 3.1171962 -2.0239588 H 3.1226385 -3.4022018 -2.0072342 H -0.1360161 -3.4150456 2.2828670 H -0.2304106 -4.6856888 1.0556047 H -3.3998559 0.1348525 2.2893422 H -4.6756650 0.2336849 1.0677477 H 0.1326646 3.4219078 2.2975857 H 0.2200748 4.6978254 1.0747551 H 3.4020280 -0.1235406 2.2773404 H 4.6735616 -0.2107142 1.0505811 H -4.6343920 -0.1005640 -1.2085591 H -0.1232663 4.6608822 -1.1985313 H 4.6118324 0.1047534 -1.2303238 H 0.1176185 -4.6430725 -1.2161302 N 0.0306066 -0.0484661 -0.6814314 H -0.2169872 -1.0054697 -0.3664746 H -0.0309305 0.0160172 -1.7008883 H 0.9957094 0.1634703 -0.3664108 H -0.6257634 0.6262616 -0.2452233 BF4

-@1 -1 1 C -1.5004869 -2.1946414 1.6281018 C -2.1206108 1.5557830 1.6480770 C 1.6236908 2.1864843 1.5503739 C 2.2503449 -1.5643390 1.5126180


N -2.3807248 -3.3265739 -0.6441628 N -3.2574387 2.3222217 -0.6604222 N 2.3837023 3.3527349 -0.7493891 N 3.3195718 -2.3626030 -0.8207633 C -1.1417292 -3.7588528 -0.1792546 C -3.7098796 1.1224288 -0.1191657 C 1.1851524 3.7959485 -0.1977551 C 3.7671106 -1.1435865 -0.3205599 C -3.1387052 -2.3236509 -0.0989999 C -2.2493080 3.1042549 -0.1600377 C 3.1544054 2.3235265 -0.2737353 C 2.3189329 -3.1295457 -0.2841359 C -0.7102210 -3.1695473 1.0446495 C -3.1067719 0.7448345 1.1164583 C 0.8155268 3.1818016 1.0363466 C 3.2132844 -0.7577512 0.9358080 C -2.7214589 -1.7457426 1.0972405 C -1.6681043 2.7472927 1.0533077 C 2.8056101 1.7317727 0.9357452 C 1.7771322 -2.7596464 0.9432553 C 0.6520314 -3.5475481 1.5851348 C -3.4802051 -0.5912474 1.7226937 C -0.5211673 3.5428165 1.6474930 C 3.6066241 0.5826412 1.5166774 O -0.5108962 -4.6220683 -0.8617357 O -4.6041406 0.4809164 -0.7476541 O 0.5299499 4.6848413 -0.8169421 O 4.6146924 -0.4892391 -0.9988924 O -4.2312255 -2.0240642 -0.7880428 O -1.9625136 4.1650855 -0.9039291 O 4.1989605 2.0214852 -1.0380927 O 1.9924215 -4.1919827 -1.0112103 H -1.1430938 -1.7213837 2.5430813 H -1.6417452 1.2430247 2.5764680 H 1.3163298 1.6972929 2.4749898 H 1.8062947 -1.2441876 2.4555809 H -2.6499033 -3.6554799 -1.5653596 H -3.5987693 2.5478690 -1.5887336 H 2.5962237 3.6965896 -1.6798359 H 3.6131390 -2.5874520 -1.7653866 H 0.6701011 -3.3554757 2.6660116 H 0.8173093 -4.6231608 1.4312825 H -3.2542142 -0.5690569 2.7969300 H -4.5611591 -0.7531406 1.6079218 H -0.4857256 3.3417212 2.7262704 H -0.7039970 4.6177121 1.5100892 H 3.4402765 0.5611787 2.6017404 H 4.6783957 0.7535487 1.3434620 H -4.4467257 -1.0070302 -0.7103777 H -0.9658545 4.4339332 -0.8079305 H 4.4350923 1.0130286 -0.9597518 H 0.9896544 -4.4326544 -0.8863797


B -0.0905860 0.0719626 -1.0783780 F 0.0162179 0.0080971 0.3455702 F 0.9502384 -0.7013790 -1.6584323 F 0.0221418 1.4278233 -1.4971760 F -1.3567844 -0.4405207 -1.4779854 PF6

-@1 -1 1 C 0.9835332 -2.2433931 2.2359600 C 2.4009875 -1.8615276 -1.2584941 C -1.1134614 -1.6112104 -2.6563027 C -2.5306543 -1.9932176 0.8382273 N 1.5765424 -0.1174655 3.7707246 N 3.7275976 0.4615276 -1.5233613 N -1.5971550 0.8411050 -3.6457789 N -3.7488551 0.2620594 1.6484718 C 0.2861716 -0.6263281 3.8936745 C 3.8977279 -0.2118536 -0.3164259 C -0.3314147 0.3152038 -3.8918331 C -3.9435361 -0.1005102 0.3181312 C 2.5364321 -0.5575071 2.8973809 C 2.9002183 0.0825627 -2.5478463 C -2.5815557 0.2540431 -2.8947634 C -2.9456332 -0.3849164 2.5506581 C 0.0014235 -1.7675412 3.0843022 C 3.1998584 -1.4525907 -0.2071725 C -0.1052299 -0.9961915 -3.3745517 C -3.3037661 -1.3121453 -0.0832626 C 2.2660419 -1.6785615 2.1170594 C 2.2296501 -1.1337778 -2.4496791 C -2.3685870 -1.0303179 -2.4009260 C -2.3321177 -1.5742345 2.1660221 C -1.4043058 -2.3256719 3.0999229 C 3.2671758 -2.2006978 1.1057394 C 1.2728089 -1.6006251 -3.5286279 C -3.3988515 -1.7273232 -1.5346687 O -0.5148279 -0.0570506 4.6903275 O 4.6368677 0.3098024 0.5678760 O 0.4999124 1.0172456 -4.5371067 O -4.6524808 0.6481414 -0.4148978 O 3.6624492 0.1433627 2.9202266 O 2.8568052 0.9354459 -3.5628488 O -3.6731432 0.9928585 -2.7459328 O -2.8677586 0.2031041 3.7371584 H 0.7484030 -3.1002515 1.6024756 H 1.8515308 -2.7987186 -1.1557965 H -0.9225706 -2.6030570 -2.2432206 H -2.0251169 -2.9048158 0.5153621 H 1.7538622 0.7621062 4.2446517 H 4.1162832 1.3978127 -1.5678969


H -1.7302318 1.8146462 -3.8991648 H -4.0934084 1.1789519 1.9135822 H -1.3744654 -3.3774765 2.7861944 H -1.7985960 -2.2897535 4.1248426 H 3.0538126 -3.2622044 0.9232975 H 4.2839146 -2.1259256 1.5154727 H 1.1917064 -2.6940654 -3.4702991 H 1.6740930 -1.3438541 -4.5187028 H -3.2368034 -2.8108515 -1.6075546 H -4.4086240 -1.5106645 -1.9096925 H 4.1135620 0.1506676 1.9869668 H 1.9273137 0.9191163 -4.0214257 H -4.1287600 0.8019069 -1.8346817 H -1.9427029 0.0358787 4.1738194 P 0.0163546 1.4691094 0.1945921 F -0.0192601 -0.1836026 -0.0030887 F 0.0514853 3.1085792 0.3907377 F 0.6013866 1.6329817 -1.3535280 F -0.5691026 1.2878764 1.7406284 F 1.5724025 1.3577017 0.7708698 F -1.5401684 1.5629646 -0.3837968 NO3

-@1 -1 1 C -0.1431450 -1.2709758 2.6961564 C -2.8703097 -1.1894864 0.0455134 C -0.2012540 -1.2663940 -2.6516295 C 2.5030357 -1.3621164 -0.0128113 N -0.0476239 1.0530111 4.0403185 N -4.1569788 1.1694328 0.0587313 N -0.1309954 1.0151049 -4.0748250 N 3.9759390 0.8882110 -0.0282419 C -1.3135765 0.5764537 3.7192188 C -3.8471511 0.6429335 -1.1931619 C 1.0998599 0.4606186 -3.7371409 C 3.6380372 0.3800120 1.2228676 C 1.1420757 0.4911941 3.6622054 C -3.7977863 0.6357791 1.2709614 C -1.3567933 0.5497934 -3.6759820 C 3.5651926 0.3897410 -1.2358861 C -1.3449336 -0.6707803 3.0347121 C -3.1874988 -0.6220316 -1.1751371 C 1.0351972 -0.7674576 -3.0080249 C 2.8758044 -0.8271982 1.2065267 C 1.1180591 -0.7355270 2.9994550 C -3.1582622 -0.6003992 1.2900530 C -1.4251563 -0.6479425 -2.9748781 C 2.8388707 -0.7989038 -1.2565347 C -2.6831770 -1.2198374 2.5897078 C -2.7453591 -1.2176823 -2.4935363


C 2.3324493 -1.3971566 -2.5529554 C 2.3964114 -1.3954461 2.5234356 O -2.3195445 1.2765815 4.0589690 O -4.1672494 1.3107512 -2.2211212 O 2.1526340 1.0558144 -4.1036926 O 4.0269397 1.0025894 2.2539086 O 2.2137335 1.1786085 4.0244546 O -4.1328857 1.3774389 2.3185420 O -2.3803869 1.3152759 -4.0519256 O 3.9572393 1.0988854 -2.2859720 H -0.1743462 -2.2126590 2.1456245 H -2.3383497 -2.1419987 0.0489146 H -0.2400014 -2.1901241 -2.0720875 H 1.9001893 -2.2718559 -0.0158720 H -0.0085211 1.9911647 4.4244271 H -4.5621430 2.0996558 0.0646772 H -0.0996245 1.9415663 -4.4866292 H 4.3799129 1.8188652 -0.0310275 H -2.5923269 -2.3043643 2.4442541 H -3.4290932 -1.0462556 3.3779846 H -2.6293281 -2.3027879 -2.3719113 H -3.5231540 -1.0448694 -3.2503834 H 2.1729555 -2.4726777 -2.3991369 H 3.0898879 -1.2763546 -3.3396909 H 2.2081514 -2.4704513 2.4023182 H 3.1832184 -1.2722219 3.2805133 H 2.9895812 1.0530021 3.3414682 H -3.4309970 1.2699202 3.0922206 H -3.1519453 1.2495785 -3.3699776 H 3.2694442 1.0300680 -3.0544350 N 0.5067561 1.5683296 -0.0031719 O 1.0649090 1.9752181 1.0583649 O 0.9453183 1.9429989 -1.1300288 O -0.4845914 0.7827696 0.0624951 AcO-@1 C -2.6806701 -0.2401591 1.4545907 C -0.2101244 2.6314696 1.3647932 C 2.7025698 0.1994464 1.3058247 C 0.2115995 -2.6955658 1.3500574 N -4.1402803 -0.3528290 -0.8034221 N -0.3905780 4.0257566 -0.9308327 N 4.0926560 0.3185025 -0.9946716 N 0.2478980 -3.9569576 -1.0218709 C -3.6741174 -1.5624633 -0.3076642 C -1.5938387 3.5950739 -0.3739251 C 3.6424711 1.5358354 -0.4818642 C 1.4733381 -3.5244907 -0.5354652 C -3.8262842 0.8827095 -0.3101583 C 0.8609897 3.7357279 -0.4598104


C 3.8040584 -0.9272210 -0.4924052 C -0.9751275 -3.7182817 -0.4519644 C -2.9324391 -1.4856464 0.9081227 C -1.4691764 2.8691006 0.8575634 C 2.9294330 1.4485426 0.7544253 C 1.4423829 -2.8865690 0.7332714 C -3.1169685 0.9683826 0.8871073 C 0.9869838 3.0539062 0.7434960 C 3.1181981 -1.0101110 0.7194207 C -1.0119241 -3.0956585 0.8018068 C -2.3313469 -2.7563379 1.4653398 C -2.7259206 2.3053468 1.4831379 C 2.3423089 2.7163378 1.3349835 C 2.7348793 -2.3520122 1.3105941 O -3.9668059 -2.6261826 -0.9352809 O -2.6694959 3.8886580 -0.9556250 O 3.8818944 2.5913586 -1.1330265 O 2.5087782 -3.7382059 -1.2504380 O -4.3243159 1.8952771 -1.0101057 O 1.8515169 4.1980795 -1.2273196 O 4.2268251 -1.9387023 -1.2288494 O -2.0028344 -4.1619240 -1.1407337 H -2.0934348 -0.1865738 2.3739400 H -0.1239569 2.0723898 2.2986153 H 2.1379027 0.1416049 2.2379687 H 0.1934725 -2.1901609 2.3177796 H -4.5120655 -0.3819702 -1.7465396 H -0.4569809 4.4133819 -1.8658262 H 4.5152010 0.3544238 -1.9166788 H 0.2405157 -4.2963678 -1.9779921 H -2.1573447 -2.6309896 2.5424703 H -3.0396279 -3.5853987 1.3286521 H -2.5582546 2.1697619 2.5600933 H -3.5459482 3.0254017 1.3553459 H 2.2237058 2.5897651 2.4191962 H 3.0408000 3.5479271 1.1685762 H 2.6186301 -2.2350287 2.3961216 H 3.5428593 -3.0757746 1.1340405 H -3.7059121 2.7084381 -0.9541978 H 2.6927548 3.6274405 -1.1230607 H 3.5401050 -2.7570880 -1.1722249 H -2.8579431 -3.5468915 -1.0061757 C 0.8405714 0.1061366 -2.0683253 C -0.7040286 -0.0065279 -1.8835427 O -1.3360301 1.0847672 -1.8040682 O -1.1679474 -1.1776722 -1.7872020 H 1.2921439 0.1341104 -1.0684616 H 1.1180677 1.0315423 -2.5905128 H 1.2462122 -0.7668410 -2.5970929


TFA-@1 -1 1 C -3.0918073 -1.4862924 -0.0233522 C -0.1356431 -2.0352134 2.2839157 C 2.1988062 -2.1002070 -0.6910213 C -0.7575528 -1.5313441 -3.0123033 N -4.1787854 0.9471336 0.3390588 N 0.3106090 0.1159874 3.8381525 N 3.9212638 -0.0328024 -0.6937763 N -0.6027610 0.9129883 -4.1196283 C -4.0424743 0.5217828 -0.9773069 C -1.0235945 -0.2308837 3.6319572 C 3.6545501 -0.6121023 0.5475735 C 0.5954327 0.2201970 -3.9882200 C -3.7214619 0.2851495 1.4456806 C 1.3967875 -0.4925674 3.2692071 C 3.3333280 -0.3709948 -1.8869956 C -1.8274366 0.4985484 -3.6668288 C -3.4920398 -0.7844695 -1.1456864 C -1.2329440 -1.3879881 2.8130458 C 2.7525794 -1.7216589 0.5183829 C 0.4888689 -1.0827248 -3.4216006 C -3.1952417 -0.9954573 1.2902917 C 1.1993230 -1.6294926 2.4933424 C 2.4646653 -1.4604848 -1.9160504 C -1.9384433 -0.7822302 -3.1209709 C -3.2505179 -1.2851940 -2.5526415 C -2.6543802 -1.7764321 2.4712568 C 2.3539236 -2.3557515 1.8323216 C 1.7575299 -1.8730765 -3.1915281 O -4.4286379 1.2935366 -1.9047235 O -1.9218788 0.4656961 4.1748793 O 4.2033114 -0.1273733 1.5757546 O 1.6639888 0.7833930 -4.3799202 O -3.8961822 0.9388845 2.5873781 O 2.5629217 0.0760012 3.5711597 O 3.6810065 0.3885024 -2.9141128 O -2.8023889 1.3720623 -3.8377192 H -2.6532981 -2.4768887 -0.1610385 H -0.3042117 -2.9108398 1.6539693 H 1.4994882 -2.9382246 -0.6997743 H -0.8270677 -2.5249565 -2.5650050 H -4.4370484 1.9201716 0.4634962 H 0.4660769 1.0103469 4.2913559 H 4.4659284 0.8233902 -0.6763084 H -0.5263967 1.8851635 -4.4002388 H -3.2271106 -2.3831034 -2.5439669 H -4.0811808 -0.9685331 -3.1984680 H -2.6825076 -2.8458438 2.2229650 H -3.2946625 -1.6154209 3.3494287 H 2.0497391 -3.3948835 1.6498797


H 3.2219709 -2.3716976 2.5054063 H 1.5063064 -2.9396466 -3.1211026 H 2.4326964 -1.7405307 -4.0482247 H -3.1488034 0.7104758 3.2551773 H 3.2504476 -0.0725241 2.8266328 H 2.8777804 0.4930445 -3.5819494 H -3.5188055 1.2961818 -3.0771867 C 0.8552242 2.2686960 -0.0553467 C -0.6285920 1.6810296 0.0751229 O -0.9822535 1.4789523 1.2544198 O -1.2231208 1.5493001 -1.0131015 F 1.4508700 2.0174757 -1.2640187 F 1.7218686 1.7820778 0.8902103 F 0.8549522 3.6351449 0.0929241 Cartesian coordinates for the optimized (RI-BP86/TZVP) structures. 2 C 2.6228886 -0.6327770 3.8713461 C 0.6327770 2.6228886 3.8713461 C -2.6228886 0.6327770 3.8713461 C -0.6327770 -2.6228886 3.8713461 H 2.0956080 -0.5004644 4.8216606 H 0.5004644 2.0956080 4.8216606 H -2.0956080 0.5004644 4.8216606 H -0.5004644 -2.0956080 4.8216606 N 3.9601074 -0.9762612 1.5513997 N 0.9762612 3.9601074 1.5513997 N -3.9601074 0.9762612 1.5513997 N -0.9762612 -3.9601074 1.5513997 C 3.8831851 0.3196304 2.0401688 C 3.3547394 -2.0690013 2.1140267 C 3.2202504 0.4816785 3.2951268 C 2.6421150 -1.9197293 3.3061793 C -0.3196304 3.8831851 2.0401688 C 2.0690013 3.3547394 2.1140267 C -0.4816785 3.2202504 3.2951268 C 1.9197293 2.6421150 3.3061793 C -3.8831851 -0.3196304 2.0401688 C -3.3547394 2.0690013 2.1140267 C -3.2202504 -0.4816785 3.2951268 C -2.6421150 1.9197293 3.3061793 C 0.3196304 -3.8831851 2.0401688 C -2.0690013 -3.3547394 2.1140267 C 0.4816785 -3.2202504 3.2951268 C -1.9197293 -2.6421150 3.3061793 C 3.0830447 1.8685668 3.8969680 C -1.8685668 3.0830447 3.8969680


C -3.0830447 -1.8685668 3.8969680 C 1.8685668 -3.0830447 3.8969680 H 4.3508844 -1.1037721 0.5951902 H 1.1037721 4.3508844 0.5951902 H -4.3508844 1.1037721 0.5951902 H -1.1037721 -4.3508844 0.5951902 H 2.9296589 1.7694083 4.9816305 H 4.0194422 2.4306192 3.7562882 H -1.7694083 2.9296589 4.9816305 H -2.4306192 4.0194422 3.7562882 H -2.9296589 -1.7694083 4.9816305 H -4.0194422 -2.4306192 3.7562882 H 1.7694083 -2.9296589 4.9816305 H 2.4306192 -4.0194422 3.7562882 O 4.3852772 1.2609633 1.3304795 O 3.5240214 -3.2000940 1.4451701 O -1.2609633 4.3852772 1.3304795 O 3.2000940 3.5240214 1.4451701 O -4.3852772 -1.2609633 1.3304795 O -3.5240214 3.2000940 1.4451701 O 1.2609633 -4.3852772 1.3304795 O -3.2000940 -3.5240214 1.4451701 H 2.6611480 -3.7782491 1.4846645 H 3.7782491 2.6611480 1.4846645 H -2.6611480 3.7782491 1.4846645 H -3.7782491 -2.6611480 1.4846645 C 2.6228886 0.6327770 -3.8713461 C 0.6327770 -2.6228886 -3.8713461 C -2.6228886 -0.6327770 -3.8713461 C -0.6327770 2.6228886 -3.8713461 H 2.0956080 0.5004644 -4.8216606 H 0.5004644 -2.0956080 -4.8216606 H -2.0956080 -0.5004644 -4.8216606 H -0.5004644 2.0956080 -4.8216606 N 3.9601074 0.9762612 -1.5513997 N 0.9762612 -3.9601074 -1.5513997 N -3.9601074 -0.9762612 -1.5513997 N -0.9762612 3.9601074 -1.5513997 C 3.8831851 -0.3196304 -2.0401688 C 3.3547394 2.0690013 -2.1140267 C 3.2202504 -0.4816785 -3.2951268 C 2.6421150 1.9197293 -3.3061793 C -0.3196304 -3.8831851 -2.0401688 C 2.0690013 -3.3547394 -2.1140267 C -0.4816785 -3.2202504 -3.2951268 C 1.9197293 -2.6421150 -3.3061793 C -3.8831851 0.3196304 -2.0401688 C -3.3547394 -2.0690013 -2.1140267 C -3.2202504 0.4816785 -3.2951268 C -2.6421150 -1.9197293 -3.3061793 C 0.3196304 3.8831851 -2.0401688 C -2.0690013 3.3547394 -2.1140267


C 0.4816785 3.2202504 -3.2951268 C -1.9197293 2.6421150 -3.3061793 C 3.0830447 -1.8685668 -3.8969680 C -1.8685668 -3.0830447 -3.8969680 C -3.0830447 1.8685668 -3.8969680 C 1.8685668 3.0830447 -3.8969680 H 4.3508844 1.1037721 -0.5951902 H 1.1037721 -4.3508844 -0.5951902 H -4.3508844 -1.1037721 -0.5951902 H -1.1037721 4.3508844 -0.5951902 H 2.9296589 -1.7694083 -4.9816305 H 4.0194422 -2.4306192 -3.7562882 H -1.7694083 -2.9296589 -4.9816305 H -2.4306192 -4.0194422 -3.7562882 H -2.9296589 1.7694083 -4.9816305 H -4.0194422 2.4306192 -3.7562882 H 1.7694083 2.9296589 -4.9816305 H 2.4306192 4.0194422 -3.7562882 O 4.3852772 -1.2609633 -1.3304795 O 3.5240214 3.2000940 -1.4451701 O -1.2609633 -4.3852772 -1.3304795 O 3.2000940 -3.5240214 -1.4451701 O -4.3852772 1.2609633 -1.3304795 O -3.5240214 -3.2000940 -1.4451701 O 1.2609633 4.3852772 -1.3304795 O -3.2000940 3.5240214 -1.4451701 H 2.6611480 3.7782491 -1.4846645 H 3.7782491 -2.6611480 -1.4846645 H -2.6611480 -3.7782491 -1.4846645 H -3.7782491 2.6611480 -1.4846645 NH4

+@2 C 1.1606208 -2.4540920 3.9055617 C -2.4584765 -1.2292928 3.8846681 C -1.2333679 2.3895003 3.9264401 C 2.3863931 1.1636083 3.9477952 N 1.7780686 -3.6934709 1.5941817 N -3.6946766 -1.8047809 1.5609754 N -1.8084190 3.6649727 1.6243882 N 3.6621781 1.7780506 1.6557583 C 2.7120984 -2.7918740 2.0828732 C -2.7929307 -2.7469897 2.0334393 C -2.7511055 2.7560477 2.0813953 C 2.7531023 2.7126190 2.1289023 C 0.5447619 -3.9342962 2.1420101 C -3.9361270 -0.5814448 2.1304059 C -0.5846496 3.8961709 2.1973366 C 3.8934054 0.5449058 2.2079997 C 2.4033519 -2.1900834 3.3403730 C -2.1927467 -2.4612732 3.2969795


C -2.4656246 2.1342699 3.3343058 C 2.1308673 2.4055437 3.3765380 C 0.1879855 -3.2901437 3.3274033 C -3.2939729 -0.2464193 3.3232189 C -0.2500969 3.2337991 3.3793427 C 3.2312291 0.1902074 3.3842346 C 3.3758157 -1.2041219 3.9635737 C -1.2068090 -3.4445016 3.9032728 C -3.4487907 1.1379878 3.9234951 C 1.1342811 3.3782887 3.9822764 O 3.7463439 -2.5533600 1.3628544 O -2.5524948 -3.7674038 1.2942802 O -3.7719705 2.5292098 1.3380779 O 2.5264350 3.7462291 1.4035115 O -0.2027915 -4.7881500 1.4565280 O -4.7880312 0.1784509 1.4563008 O 0.1756684 4.7583791 1.5375352 O 4.7556341 -0.2040555 1.5353540 H 0.9183754 -1.9750216 4.8593021 H -1.9807131 -1.0043488 4.8432793 H -1.0087037 1.8953579 4.8767809 H 1.8922156 0.9226454 4.8941188 H 3.1907746 -1.1616053 5.0463740 H 4.4083555 -1.5628523 3.8334088 H -1.1648885 -3.2784602 4.9891784 H -1.5655700 -4.4745890 3.7550335 H -3.2827652 1.0771293 5.0084950 H -4.4789442 1.4990767 3.7814877 H 1.0732428 3.1936746 5.0642623 H 1.4951535 4.4107937 3.8579227 H 3.6451332 -2.6354477 -0.5316600 H -2.6276041 -3.6102746 -0.5806804 H -3.6304703 2.6314547 -0.5417207 H 2.6389583 3.6301262 -0.4799688 H -1.1965963 -4.5019875 1.4909230 H -4.5026467 1.1723851 1.5104143 H 1.1700700 4.4714172 1.5861047 H 4.4697699 -1.1993463 1.5680780 C 2.2317933 -1.5811519 -3.8396102 C -1.5829667 -2.1269193 -3.8637092 C -2.1456265 1.6214646 -3.8334642 C 1.6504944 2.2071203 -3.8057270 N 3.3109215 -2.4056637 -1.4965565 N -2.3985237 -3.2543150 -1.5393695 N -3.2751395 2.4160748 -1.5036247 N 2.4280602 3.2898753 -1.4478280 C 2.2739209 -3.1737090 -2.0121230 C -3.1841103 -2.2233639 -2.0442342 C -2.2276563 3.1943860 -1.9840837 C 3.2115376 2.2550550 -1.9459145 C 3.7742202 -1.2370431 -2.0426031 C -1.2232094 -3.6958263 -2.0892639


C -3.7372194 1.2620086 -2.0832396 C 1.2708931 3.7515256 -2.0197994 C 1.7377482 -2.7509511 -3.2730770 C -2.7679893 -1.6664167 -3.2990292 C -1.6556371 2.7821705 -3.2361042 C 2.8093151 1.7106011 -3.2128176 C 3.2145533 -0.7673128 -3.2406352 C -0.7525823 -3.1056387 -3.2749337 C -3.1583309 0.8123765 -3.2797955 C 0.8272947 3.1922540 -3.2273109 C 0.5785427 -3.5206302 -3.8803686 C -3.5596918 -0.5164349 -3.8953748 C -0.5100704 3.5861723 -3.8284306 C 3.6182498 0.5769240 -3.8206722 O 1.8558923 -4.1625437 -1.3263479 O -4.1795180 -1.8290055 -1.3566545 O -1.8323260 4.1798129 -1.2849493 O 4.1934963 1.8473920 -1.2478338 O 4.7403065 -0.6561607 -1.3571828 O -0.6372031 -4.6707277 -1.4266804 O -4.7181633 0.6728885 -1.4289555 O 0.6747788 4.7162877 -1.3460841 H 1.8284144 -1.2650015 -4.8080198 H -1.2718818 -1.7078354 -4.8270267 H -1.7247711 1.3220255 -4.7997538 H 1.3569376 1.8043208 -4.7814579 H 0.5513208 -3.3349716 -4.9635836 H 0.7330533 -4.6023581 -3.7489316 H -3.3802049 -0.4785446 -4.9793898 H -4.6375034 -0.6903122 -3.7585622 H -0.4784123 3.4181830 -4.9144691 H -0.6954058 4.6608461 -3.6803084 H 3.4566056 0.5621087 -4.9079738 H 4.6924466 0.7562150 -3.6627348 H 1.9582105 -4.1046857 0.6614977 H -4.1078107 -1.9683308 0.6259591 H -1.9720777 4.0928564 0.6963710 H 4.0902829 1.9567193 0.7301631 H 4.6628213 0.3736732 -1.4112547 H 0.3989166 -4.5954088 -1.4879136 H -4.6419360 -0.3581920 -1.5002828 H -0.3535702 4.6413438 -1.4220293 N 0.0217134 0.0291345 -1.9988017 H -0.0409271 0.0261848 -0.9736830 H 0.9878592 0.2781591 -2.3014875 H -0.6404090 0.7322894 -2.3988684 H -0.2197317 -0.9133140 -2.3771867 BF4

-@2 C -0.1206468 -2.7106732 -3.8404462


C 2.5725074 -0.0099147 -3.9432151 C -0.1229830 2.6865296 -3.8768192 C -2.8200591 -0.0114180 -3.7737496 N -0.0219224 -4.0708640 -1.5108963 N 4.0203154 0.0318911 -1.6655206 N -0.0736523 4.0786096 -1.5650045 N -4.1116947 -0.0184955 -1.4035446 C -1.2758154 -3.6973901 -1.9624149 C 3.6332044 -1.2122453 -2.1352471 C 1.1516265 3.7054711 -2.0934738 C -3.7570904 1.2178640 -1.9161685 C 1.1592436 -3.7345741 -2.1115868 C 3.6635138 1.2276197 -2.2244316 C -1.2917903 3.7368637 -2.0862836 C -3.7943850 -1.2231155 -1.9690041 C -1.3227995 -3.0303000 -3.2224413 C 2.9150972 -1.2269723 -3.3683719 C 1.1156620 3.0155610 -3.3427823 C -3.1236821 1.2138682 -3.1947310 C 1.1415408 -3.0253412 -3.3142820 C 2.9092625 1.2392595 -3.3992466 C -1.3502640 3.0102576 -3.2765302 C -3.1186834 -1.2525368 -3.1903262 C -2.6562863 -2.5696821 -3.7825211 C 2.4346610 -2.5463489 -3.9445236 C 2.4104423 2.5474142 -3.9807924 C -2.6804235 2.5244366 -3.8184313 O -2.2888784 -3.9710070 -1.2204864 O 3.9404708 -2.2430986 -1.4341768 O 2.2089567 4.0003315 -1.4294567 O -4.0177682 2.2591983 -1.2111318 O 2.2464490 -4.1564029 -1.4802092 O 4.1115837 2.2986374 -1.5834332 O -2.3362102 4.1668707 -1.3905242 O -4.1965107 -2.2843515 -1.2827659 H -0.1585110 -2.1630411 -4.7879914 H 1.9889083 -0.0244195 -4.8697089 H -0.1456011 2.1243100 -4.8162352 H -2.2988707 -0.0107196 -4.7368093 H 0.0449782 -4.4319322 -0.5367620 H 4.4253667 0.0753007 -0.7068978 H -0.0772444 4.4676836 -0.5989960 H -4.4560315 -0.0454438 -0.4212367 H -2.5565014 -2.4515020 -4.8724402 H -3.4197569 -3.3452963 -3.6099067 H 2.2751406 -2.4190671 -5.0263042 H 3.2169214 -3.3124291 -3.8206230 H 2.2413465 2.4134087 -5.0602807 H 3.1826119 3.3253267 -3.8680126 H -2.5884415 2.3819121 -4.9061024 H -3.4530531 3.2933122 -3.6570024 H 2.9965375 -3.4347970 -1.5291193


H 3.3920645 3.0514761 -1.5883588 H -3.0904686 3.4451752 -1.3851977 H -3.4763828 -3.0400096 -1.3262829 C -1.0937727 -2.3508955 3.9289017 C 2.5297845 -1.1746213 3.8025145 C 1.3517700 2.4547094 3.8156979 C -2.2776622 1.2779174 3.9458304 N -1.8155754 -3.5831397 1.6376474 N 3.6631482 -1.8346632 1.4426821 N 1.9217464 3.6540566 1.4645749 N -3.5746680 1.9088748 1.6630853 C -0.5268432 -3.8145929 2.0895297 C 3.9121231 -0.5578641 1.9175904 C 0.6627961 3.8840866 1.9927024 C -3.7819694 0.6362062 2.1665228 C -2.7116639 -2.7302873 2.2213515 C 2.8349404 -2.7456567 2.0369512 C 2.8535693 2.8088011 1.9994567 C -2.7053544 2.8257571 2.1856169 C -0.1729517 -3.1993647 3.3289617 C 3.3509798 -0.2361788 3.1900270 C 0.3905566 3.2916933 3.2622306 C -3.1381755 0.3323323 3.4040276 C -2.3660999 -2.0726973 3.4035051 C 2.2300698 -2.4321235 3.2564314 C 2.5864141 2.1696982 3.2127971 C -2.0155501 2.5279253 3.3625303 C 1.2274656 -3.3801634 3.8841866 C 3.5565869 1.1490583 3.7744912 C -0.9705117 3.4825424 3.9061899 C -3.2991858 -1.0466579 4.0165355 O 0.2398107 -4.5523288 1.3742258 O 4.6170104 0.2297563 1.1894990 O -0.1562282 4.5995211 1.3096969 O -4.5258624 -0.1642369 1.4936028 O -3.8753373 -2.6289280 1.5933408 O 2.7070886 -3.8919982 1.3849858 O 3.9732918 2.6973463 1.3002340 O -2.6203974 3.9627671 1.5078589 H -0.8066107 -1.8568022 4.8633272 H 2.0766253 -0.9126033 4.7647051 H 1.1271747 1.9759914 4.7749512 H -1.7589697 1.0287737 4.8778417 H -2.0486513 -3.9116414 0.6769553 H 3.9480606 -2.0433097 0.4622878 H 2.0895466 3.9597638 0.4830141 H -3.9204843 2.0998496 0.6995628 H 1.2015001 -3.2007808 4.9700419 H 1.5541551 -4.4218944 3.7355200 H 3.4208772 1.0939986 4.8655905 H 4.5921787 1.4788108 3.5931311 H -0.8716259 3.3189396 4.9903442


H -1.3052211 4.5228561 3.7653830 H -3.0902234 -0.9783735 5.0952368 H -4.3437181 -1.3808827 3.9098939 H -4.2211917 -1.6452022 1.6255323 H 1.7253676 -4.2384447 1.4454281 H 4.3171596 1.7121085 1.3177239 H -1.6360331 4.3068519 1.4976012 B 0.1068856 -0.0610492 -0.1819511 F -0.1536184 -0.0731850 -1.5763898 F -1.0635186 0.3436235 0.5161445 F 1.1683185 0.8485974 0.0946347 F 0.4863506 -1.3686000 0.2410162 PF6

-@2 C -0.5596657 2.6477277 -3.8624708 C -2.6437139 -0.5523846 -3.8661862 C 0.5563758 -2.6364195 -3.8706995 C 2.6404297 0.5636880 -3.8669755 N -0.8678511 3.9917573 -1.5421520 N -3.9900988 -0.8650070 -1.5478262 N 0.8666798 -3.9872351 -1.5546066 N 3.9888742 0.8695293 -1.5489108 C 0.4241246 3.8825739 -2.0317055 C -3.8804073 0.4279041 -2.0347905 C -0.4257458 -3.8766091 -2.0426496 C 3.8787609 -0.4219532 -2.0395604 C -1.9717871 3.4077468 -2.1005898 C -3.4055282 -1.9678747 -2.1077873 C 1.9701081 -3.4015985 -2.1123476 C 3.4038199 1.9740329 -2.1051302 C 0.5689646 3.2163297 -3.2861046 C -3.2128931 0.5751446 -3.2882345 C -0.5717270 -3.2067053 -3.2949668 C 3.2101269 -0.5655244 -3.2928349 C -1.8441975 2.7018582 -3.2984872 C -2.6984271 -1.8379941 -3.3047238 C 1.8414252 -2.6922029 -3.3080546 C 2.6956495 1.8476512 -3.3018076 C 1.9514066 3.0331027 -3.8858032 C -3.0290534 1.9587285 -3.8851014 C -1.9547154 -3.0217289 -3.8928617 C 3.0257428 -1.9473569 -3.8935784 O 1.3786459 4.3756385 -1.3303324 O -4.3741760 1.3810869 -1.3320914 O -1.3796351 -4.3716997 -1.3418457 O 4.3731744 -1.3771830 -1.3401012 O -3.1016453 3.5987209 -1.4333931 O -3.5971776 -3.0990108 -1.4429507 O 3.1005789 -3.5945259 -1.4467485 O 3.5960745 3.1032212 -1.4371677


H -0.4380937 2.1069138 -4.8069680 H -2.1019507 -0.4290089 -4.8099057 H 0.4339417 -2.0928380 -4.8134959 H 2.0977986 0.4430666 -4.8105523 H -0.9794227 4.3504375 -0.5715324 H -4.3497396 -0.9784299 -0.5777766 H 0.9791392 -4.3487227 -0.5851294 H 4.3494125 0.9801299 -0.5788697 H 1.8455679 2.8837697 -4.9713548 H 2.5424125 3.9519185 -3.7420328 H -2.8786190 1.8549600 -4.9707014 H -3.9480180 2.5494567 -3.7411349 H -1.8498663 -2.8692210 -4.9780682 H -2.5455866 -3.9409647 -3.7512394 H 2.8743110 -1.8404134 -4.9787319 H 3.9448376 -2.5385046 -3.7521846 H -3.6894981 2.7384712 -1.4588404 H -2.7369076 -3.6868131 -1.4686630 H 3.6883988 -2.7342030 -1.4702163 H 2.7357785 3.6910936 -1.4603916 C 0.7025283 2.6009570 3.8784107 C -2.6047035 0.6950547 3.8771541 C -0.6987512 -2.6122091 3.8714462 C 2.6084631 -0.7062806 3.8727132 N 1.0844301 3.9385198 1.5644427 N -3.9398978 1.0813587 1.5625490 N -1.0827496 -3.9429451 1.5538952 N 3.9415817 -1.0858400 1.5557980 C -0.2120812 3.8939997 2.0519882 C -3.8958543 -0.2160804 2.0476609 C 0.2142044 -3.8998508 2.0403886 C 3.8979708 0.2101829 2.0447220 C 2.1545012 3.2925683 2.1204204 C -3.2945233 2.1503712 2.1212258 C -2.1523204 -3.2986507 2.1127515 C 3.2967183 -2.1564797 2.1119455 C -0.3933010 3.2321880 3.3041880 C -3.2353092 -0.3996885 3.3001814 C 0.3965616 -3.2417290 3.2943671 C 3.2385610 0.3901372 3.2983707 C 1.9883299 2.5884223 3.3147511 C -2.5915950 1.9819273 3.3159552 C -1.9850610 -2.5980135 3.3089905 C 2.5948683 -1.9915184 3.3077932 C -1.7837961 3.1232477 3.9032125 C -3.1269561 -1.7913247 3.8966533 C 1.7875961 -3.1345457 3.8924481 C 3.1307614 1.7800221 3.8990105 O -1.1395528 4.4366994 1.3511500 O -4.4378306 -1.1422181 1.3444996 O 1.1410406 -4.4404804 1.3371100 O 4.4393061 1.1383656 1.3437695


O 3.2937784 3.4252182 1.4549833 O -3.4264828 3.2909086 1.4578073 O -3.2922027 -3.4293487 1.4479620 O 3.4280843 -3.2950827 1.4450990 H 0.5518838 2.0643309 4.8211270 H -2.0691054 0.5426354 4.8201701 H -0.5472597 -2.0783913 4.8156201 H 2.0736466 -0.5565914 4.8166094 H 1.2149071 4.2910873 0.5936257 H -4.2914889 1.2136886 0.5916270 H -1.2141198 -4.2926879 0.5821745 H 4.2923005 -1.2153505 0.5841800 H -1.6864648 2.9653318 4.9883454 H -2.3234732 4.0734675 3.7619818 H -2.9701114 -1.6960627 4.9821243 H -4.0770372 -2.3307267 3.7534563 H 1.6912499 -2.9797998 4.9781254 H 2.3271385 -4.0843514 3.7479491 H 2.9749127 1.6815892 4.9843425 H 4.0807116 2.3198420 3.7565192 H 3.8330228 2.5342124 1.4764671 H -2.5354918 3.8300918 1.4812134 H -3.8314181 -2.5384083 1.4725512 H 2.5371072 -3.8343241 1.4677304 P 0.0001220 -0.0000050 -0.0507338 F -0.0002079 0.0029353 -1.7059069 F 0.0004459 -0.0029451 1.6043287 F -1.1203526 -1.2294032 -0.0530641 F 1.1206060 1.2293821 -0.0491518 F -1.2292753 1.1204692 -0.0488782 F 1.2295159 -1.1204817 -0.0533366 NO3

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C -1.7657186 -2.6063122 3.3748882 C -2.4473347 1.9509535 3.4110775 C 2.1021594 2.6311708 3.1841403 C 0.6807743 -3.2117583 3.2681912 C -3.0462349 -0.4997961 3.4508949 C -0.3441077 3.2355909 3.3189470 C 3.3840996 0.5251612 3.1317578 C 3.6904528 -0.8448470 3.7040834 C -0.6587555 -3.4880893 3.9216945 C -3.2955842 0.8689574 4.0526969 C 1.0534061 3.5118705 3.8374320 O 4.0652833 -2.2090421 1.1262687 O -2.1529235 -3.9946175 1.4399924 O -3.9291705 2.2396040 1.5293676 O 2.2867761 4.0144793 1.2164625 O 0.2928268 -4.7286418 1.4221884 O -4.6551128 -0.2044294 1.6662280 O -0.1432807 4.7568424 1.4462219 O 4.8094738 0.2314910 1.1976838 H 1.3705400 -1.8192437 4.7491728 H -1.5823160 -1.1173711 4.8948249 H -0.8824705 1.8406575 4.8598221 H 2.0700320 1.1408512 4.7137677 H 2.2939980 -3.8046812 0.4494500 H -3.7782841 -2.2548701 0.7501538 H -2.2365453 3.8343427 0.6791701 H 3.8428715 2.2818559 0.3733835 H 3.5661895 -0.8080113 4.7973295 H 4.7424948 -1.1058416 3.5061892 H -0.5689549 -3.3099580 5.0043695 H -0.9281921 -4.5481430 3.7886208 H -3.0634652 0.8312547 5.1281618 H -4.3622046 1.1294050 3.9601915 H 1.0704364 3.3324398 4.9234584 H 1.3079384 4.5723157 3.6802130 H -0.7237786 -4.5073432 1.4945477 H -4.4355328 0.8145840 1.6802078 H 0.8761451 4.5361071 1.4198226 H 4.5894098 -0.7878329 1.2308845 C 2.0979590 -1.3982391 -3.9696554 C -1.6039023 -2.2897574 -3.7872514 C -2.4917277 1.4213889 -3.7430895 C 1.2117363 2.3112922 -3.9278962 N 3.3922266 -2.0930247 -1.7043080 N -2.1858455 -3.4733673 -1.4309685 N -3.5602715 2.1222008 -1.3640232 N 2.0263590 3.4988876 -1.6437409 C 2.4071518 -2.9585012 -2.1485112 C -3.0695613 -2.5063710 -1.8772953 C -2.6177516 2.9815455 -1.9010595 C 2.8620798 2.5318056 -2.1751934 C 3.7022685 -0.8934721 -2.2815531


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+@1 1 1 C -1.9940716 -1.8386432 1.1838454 C -1.8130189 2.0023226 1.1844933 C 1.9863680 1.8406839 1.1823185 C 1.8459795 -2.0245939 1.1920825 N -2.9858411 -2.7560424 -1.1498862


N -2.7677468 3.0245989 -1.1206310 N 2.9700895 2.7592911 -1.1549324 N 2.7811649 -3.0253497 -1.1304288 C -1.8737522 -3.4341836 -0.6447359 C -3.4334494 1.9015043 -0.6230034 C 1.8730540 3.4486362 -0.6305745 C 3.4451660 -1.9055755 -0.6272064 C -3.5512436 -1.6168922 -0.6254523 C -1.6269040 3.5929880 -0.6016896 C 3.5257631 1.6078702 -0.6480532 C 1.6376478 -3.5883340 -0.6149653 C -1.3673850 -2.9367292 0.6047901 C -2.9202065 1.3822183 0.6145037 C 1.3834178 2.9600519 0.6261402 C 2.9475083 -1.4033320 0.6203702 C -3.0581879 -1.1254914 0.5921837 C -1.1173611 3.0862574 0.6035696 C 3.0273209 1.1056661 0.5669718 C 1.1342322 -3.0883205 0.5953226 C -0.1522836 -3.6193529 1.2030560 C -3.5893538 0.1572357 1.2069363 C 0.1604321 3.6282012 1.2205314 C 3.5918193 -0.1585778 1.1957261 O -1.3959085 -4.3921064 -1.3110032 O -4.3939077 1.4237526 -1.2856978 O 1.3920655 4.4078422 -1.2946684 O 4.3941847 -1.4149164 -1.3020079 O -4.5187798 -1.1023885 -1.3576187 O -1.1260186 4.5738019 -1.3236502 O 4.4876826 1.0936833 -1.3824185 O 1.1295119 -4.5605044 -1.3465355 H -1.6338566 -1.4935219 2.1592830 H -1.4540198 1.6312135 2.1508608 H 1.6311638 1.4917942 2.1581843 H 1.4899831 -1.6586490 2.1614745 H -3.3676857 -3.1029639 -2.0335989 H -3.1248895 3.4133330 -1.9973935 H 3.3442299 3.1068882 -2.0417297 H 3.1309416 -3.4034853 -2.0145519 H -0.1320294 -3.4437462 2.2879494 H -0.2278344 -4.7076650 1.0585755 H -3.4079470 0.1321310 2.2908562 H -4.6788873 0.2288503 1.0692845 H 0.1352362 3.4483678 2.3047194 H 0.2220254 4.7177482 1.0800626 H 3.4144690 -0.1227735 2.2799217 H 4.6824119 -0.2005768 1.0537708 H -4.5910386 -0.0625585 -1.2334291 H -0.0798701 4.6319848 -1.2192899 H 4.5647762 0.0450077 -1.2563241 H 0.0877597 -4.6183352 -1.2386204 N -0.0053618 -0.0074420 -0.6586955


H -0.2043081 -0.9790768 -0.3355846 H -0.0363935 0.0401024 -1.6845069 H 0.9369251 0.2786912 -0.3122884 H -0.7237882 0.6294101 -0.2466118 BF4

-@1 -1 1 C -0.1206468 -2.7106732 -3.8404462 C 2.5725074 -0.0099147 -3.9432151 C -0.1229830 2.6865296 -3.8768192 C -2.8200591 -0.0114180 -3.7737496 N -0.0219224 -4.0708640 -1.5108963 N 4.0203154 0.0318911 -1.6655206 N -0.0736523 4.0786096 -1.5650045 N -4.1116947 -0.0184955 -1.4035446 C -1.2758154 -3.6973901 -1.9624149 C 3.6332044 -1.2122453 -2.1352471 C 1.1516265 3.7054711 -2.0934738 C -3.7570904 1.2178640 -1.9161685 C 1.1592436 -3.7345741 -2.1115868 C 3.6635138 1.2276197 -2.2244316 C -1.2917903 3.7368637 -2.0862836 C -3.7943850 -1.2231155 -1.9690041 C -1.3227995 -3.0303000 -3.2224413 C 2.9150972 -1.2269723 -3.3683719 C 1.1156620 3.0155610 -3.3427823 C -3.1236821 1.2138682 -3.1947310 C 1.1415408 -3.0253412 -3.3142820 C 2.9092625 1.2392595 -3.3992466 C -1.3502640 3.0102576 -3.2765302 C -3.1186834 -1.2525368 -3.1903262 C -2.6562863 -2.5696821 -3.7825211 C 2.4346610 -2.5463489 -3.9445236 C 2.4104423 2.5474142 -3.9807924 C -2.6804235 2.5244366 -3.8184313 O -2.2888784 -3.9710070 -1.2204864 O 3.9404708 -2.2430986 -1.4341768 O 2.2089567 4.0003315 -1.4294567 O -4.0177682 2.2591983 -1.2111318 O 2.2464490 -4.1564029 -1.4802092 O 4.1115837 2.2986374 -1.5834332 O -2.3362102 4.1668707 -1.3905242 O -4.1965107 -2.2843515 -1.2827659 H -0.1585110 -2.1630411 -4.7879914 H 1.9889083 -0.0244195 -4.8697089 H -0.1456011 2.1243100 -4.8162352 H -2.2988707 -0.0107196 -4.7368093 H 0.0449782 -4.4319322 -0.5367620 H 4.4253667 0.0753007 -0.7068978 H -0.0772444 4.4676836 -0.5989960


H -4.4560315 -0.0454438 -0.4212367 H -2.5565014 -2.4515020 -4.8724402 H -3.4197569 -3.3452963 -3.6099067 H 2.2751406 -2.4190671 -5.0263042 H 3.2169214 -3.3124291 -3.8206230 H 2.2413465 2.4134087 -5.0602807 H 3.1826119 3.3253267 -3.8680126 H -2.5884415 2.3819121 -4.9061024 H -3.4530531 3.2933122 -3.6570024 H 2.9965375 -3.4347970 -1.5291193 H 3.3920645 3.0514761 -1.5883588 H -3.0904686 3.4451752 -1.3851977 H -3.4763828 -3.0400096 -1.3262829 C -1.0937727 -2.3508955 3.9289017 C 2.5297845 -1.1746213 3.8025145 C 1.3517700 2.4547094 3.8156979 C -2.2776622 1.2779174 3.9458304 N -1.8155754 -3.5831397 1.6376474 N 3.6631482 -1.8346632 1.4426821 N 1.9217464 3.6540566 1.4645749 N -3.5746680 1.9088748 1.6630853 C -0.5268432 -3.8145929 2.0895297 C 3.9121231 -0.5578641 1.9175904 C 0.6627961 3.8840866 1.9927024 C -3.7819694 0.6362062 2.1665228 C -2.7116639 -2.7302873 2.2213515 C 2.8349404 -2.7456567 2.0369512 C 2.8535693 2.8088011 1.9994567 C -2.7053544 2.8257571 2.1856169 C -0.1729517 -3.1993647 3.3289617 C 3.3509798 -0.2361788 3.1900270 C 0.3905566 3.2916933 3.2622306 C -3.1381755 0.3323323 3.4040276 C -2.3660999 -2.0726973 3.4035051 C 2.2300698 -2.4321235 3.2564314 C 2.5864141 2.1696982 3.2127971 C -2.0155501 2.5279253 3.3625303 C 1.2274656 -3.3801634 3.8841866 C 3.5565869 1.1490583 3.7744912 C -0.9705117 3.4825424 3.9061899 C -3.2991858 -1.0466579 4.0165355 O 0.2398107 -4.5523288 1.3742258 O 4.6170104 0.2297563 1.1894990 O -0.1562282 4.5995211 1.3096969 O -4.5258624 -0.1642369 1.4936028 O -3.8753373 -2.6289280 1.5933408 O 2.7070886 -3.8919982 1.3849858 O 3.9732918 2.6973463 1.3002340 O -2.6203974 3.9627671 1.5078589 H -0.8066107 -1.8568022 4.8633272 H 2.0766253 -0.9126033 4.7647051 H 1.1271747 1.9759914 4.7749512


H -1.7589697 1.0287737 4.8778417 H -2.0486513 -3.9116414 0.6769553 H 3.9480606 -2.0433097 0.4622878 H 2.0895466 3.9597638 0.4830141 H -3.9204843 2.0998496 0.6995628 H 1.2015001 -3.2007808 4.9700419 H 1.5541551 -4.4218944 3.7355200 H 3.4208772 1.0939986 4.8655905 H 4.5921787 1.4788108 3.5931311 H -0.8716259 3.3189396 4.9903442 H -1.3052211 4.5228561 3.7653830 H -3.0902234 -0.9783735 5.0952368 H -4.3437181 -1.3808827 3.9098939 H -4.2211917 -1.6452022 1.6255323 H 1.7253676 -4.2384447 1.4454281 H 4.3171596 1.7121085 1.3177239 H -1.6360331 4.3068519 1.4976012 B 0.1068856 -0.0610492 -0.1819511 F -0.1536184 -0.0731850 -1.5763898 F -1.0635186 0.3436235 0.5161445 F 1.1683185 0.8485974 0.0946347 F 0.4863506 -1.3686000 0.2410162 PF6

-@1 -1 1 C 1.0218388 -2.3672876 2.2078452 C 2.4198935 -1.9956714 -1.3407707 C -1.1392311 -1.7480491 -2.7186996 C -2.5408704 -2.1216070 0.8334707 N 1.5958832 -0.1841926 3.6713529 N 3.7263448 0.3385608 -1.6167806 N -1.6078436 0.7203428 -3.6757648 N -3.6782704 0.1870225 1.6143460 C 0.3188776 -0.7091148 3.8194666 C 3.9001534 -0.3263378 -0.4080080 C -0.3473064 0.1919117 -3.9248297 C -3.8856102 -0.1869586 0.2941509 C 2.5561900 -0.6331111 2.8025809 C 2.8902158 -0.0414841 -2.6356585 C -2.5948210 0.1388334 -2.9194464 C -2.8938428 -0.4715212 2.5261186 C 0.0344177 -1.8758477 3.0470961 C 3.2135633 -1.5728658 -0.2859161 C -0.1228937 -1.1272035 -3.4308905 C -3.2929340 -1.4222333 -0.1000959 C 2.2932738 -1.7834872 2.0520387 C 2.2260896 -1.2675503 -2.5295995 C -2.3830046 -1.1579122 -2.4349558 C -2.3120562 -1.6887110 2.1506855 C -1.3739783 -2.4334767 3.0834872


C 3.2911460 -2.3085610 1.0359967 C 1.2548470 -1.7331022 -3.5985381 C -3.4079105 -1.8437007 -1.5503417 O -0.4826245 -0.1242494 4.6155759 O 4.6388991 0.2112913 0.4753385 O 0.4921115 0.9094537 -4.5596950 O -4.5770475 0.5858324 -0.4479596 O 3.6696209 0.0840491 2.7963099 O 2.8230399 0.8129246 -3.6440911 O -3.6726005 0.8805217 -2.7481443 O -2.7944745 0.1254591 3.6999468 H 0.7971622 -3.2581158 1.6111882 H 1.8916033 -2.9498709 -1.2397234 H -0.9577746 -2.7576423 -2.3343707 H -2.0789024 -3.0648442 0.5220235 H 1.7505244 0.7342378 4.0905531 H 4.1075253 1.2843111 -1.6641478 H -1.7371748 1.7041538 -3.9155284 H -3.9637335 1.1359280 1.8619932 H -1.3502464 -3.4926554 2.7844923 H -1.7583659 -2.3932680 4.1155551 H 3.0861686 -3.3765582 0.8653658 H 4.3145493 -2.2328597 1.4378246 H 1.1740742 -2.8295443 -3.5435276 H 1.6473072 -1.4848491 -4.5979617 H -3.2591039 -2.9320852 -1.6213764 H -4.4246453 -1.6283441 -1.9172318 H 4.1340144 0.0734115 1.8467928 H 1.8603093 0.7979588 -4.1010626 H -4.1237711 0.6991519 -1.7876975 H -1.8393736 -0.0438619 4.1440004 P -0.0811557 2.3428148 0.6089736 F -0.3428436 0.7312210 0.9665243 F 0.1787404 3.9351743 0.2547776 F 1.3638224 1.9348647 -0.1107623 F -1.5302045 2.7254674 1.3295801 F 0.6982393 2.5269849 2.0672670 F -0.8606606 2.1337143 -0.8471158 NO3

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C -3.7927790 0.6280822 -1.2196695 C 1.1444343 0.4342828 -3.7083857 C 3.6719662 0.3286783 1.2132522 C 1.1695253 0.4793516 3.6355668 C -3.7495123 0.6362674 1.2384278 C -1.3115468 0.5358697 -3.6655198 C 3.6162039 0.3302517 -1.2446433 C -1.3212674 -0.6930931 3.0199624 C -3.1510652 -0.6439718 -1.2037751 C 1.0807312 -0.8159958 -3.0261681 C 2.9190095 -0.8836537 1.2040568 C 1.1477990 -0.7641663 2.9955029 C -3.1300542 -0.6187535 1.2657404 C -1.3859869 -0.6951015 -3.0053705 C 2.8881118 -0.8625783 -1.2652362 C -2.6629554 -1.2339603 2.5718300 C -2.7136139 -1.2482951 -2.5220788 C 2.3759791 -1.4519139 -2.5667661 C 2.4271789 -1.4324813 2.5270164 O -2.2960888 1.2654865 4.0297767 O -4.1011871 1.3045159 -2.2566824 O 2.2049904 1.0576781 -4.0421952 O 4.0438610 0.9738125 2.2452161 O 2.2389719 1.1783224 3.9804586 O -4.0686930 1.3847132 2.2784477 O -2.3232583 1.3143202 -4.0112249 O 3.9924922 1.0499245 -2.2909745 H -0.1486233 -2.2723359 2.1909306 H -2.3523385 -2.1912765 0.0322237 H -0.2114711 -2.2888126 -2.1791397 H 1.9801283 -2.3572387 -0.0209822 H 0.0145841 2.0010576 4.3557930 H -4.4467809 2.1205032 0.0247273 H -0.0424331 1.9486341 -4.4152964 H 4.4516016 1.7512305 -0.0382271 H -2.5841934 -2.3238933 2.4371687 H -3.4128762 -1.0552895 3.3597463 H -2.6143727 -2.3381691 -2.4014551 H -3.4927620 -1.0738911 -3.2821187 H 2.2128657 -2.5308805 -2.4203195 H 3.1393301 -1.3416717 -3.3543605 H 2.2378111 -2.5118824 2.4207011 H 3.2150453 -1.3124856 3.2884805 H 3.0338232 1.0360786 3.2908491 H -3.3499443 1.2800194 3.0684633 H -3.1249744 1.2507787 -3.3048173 H 3.2736869 0.9903122 -3.0775880 N -0.0359372 1.9869988 0.1755854 O 1.1011386 1.9280358 0.7455142 O -0.1147364 1.9681930 -1.0926912 O -1.0934944 2.0722086 0.8799740


AcO-@1 -1 1 C -0.0086033 2.6098654 1.6800217 C 2.6880292 -0.1162612 1.7442938 C -0.0390942 -2.8310467 1.7688235 C -2.7351510 -0.0891415 1.6924715 N 0.0214136 3.8857332 -0.6833261 N 4.0338723 -0.1367095 -0.5816571 N -0.0260446 -4.2280919 -0.5288361 N -4.0357198 -0.0979182 -0.6589853 C -1.2004218 3.5167456 -0.1838539 C 3.7106303 1.1120542 -0.0693063 C 1.2150875 -3.8644944 -0.0178258 C -3.6762807 -1.3138166 -0.1320463 C 1.2292391 3.5048400 -0.1594055 C 3.6498048 -1.3489650 -0.0638776 C -1.2723044 -3.8538937 -0.0385620 C -3.7082312 1.1479870 -0.1422307 C -1.2351873 2.8939564 1.0763621 C 3.0087877 1.1046050 1.1727472 C 1.1990777 -3.1556984 1.2105326 C -3.0350378 -1.3351751 1.1107087 C 1.2324125 2.8820588 1.1016083 C 2.9847192 -1.3648881 1.1662224 C -1.2704172 -3.1442112 1.1894976 C -3.0308553 1.1345036 1.1131929 C -2.5518402 2.4516950 1.6849232 C 2.5321623 2.4263159 1.7360705 C 2.5118495 -2.6670312 1.7870212 C -2.5880653 -2.6414013 1.7419865 O -2.2344995 3.8980592 -0.9028611 O 4.0750962 2.1431910 -0.7209059 O 2.2570280 -4.1869246 -0.6939195 O -4.0059448 -2.3591298 -0.8731523 O 2.2814067 3.8771666 -0.8562641 O 3.9808297 -2.3970859 -0.8007495 O -2.3057754 -4.1685245 -0.7308780 O -4.0479472 2.1821050 -0.8024607 H -0.0209860 2.1185563 2.6585876 H 2.1455628 -0.1155425 2.6961139 H -0.0444704 -2.2673117 2.7088016 H -2.2114493 -0.0930576 2.6547353 H 0.0328075 4.1996091 -1.6536215 H 4.4177393 -0.1403923 -1.5266760 H -0.0205967 -4.6884010 -1.4392439 H -4.4031599 -0.0988351 -1.6105016 H -2.4167610 2.3463113 2.7723187 H -3.3198727 3.2252158 1.5208322 H 2.3744018 2.3217336 2.8204809 H 3.3111138 3.1920573 1.5877810


H 2.3907698 -2.5101337 2.8702974 H 3.2828846 -3.4443132 1.6572267 H -2.4849836 -2.4841775 2.8270696 H -3.3648495 -3.4105780 1.5990060 H 3.0806742 3.1659329 -0.7580016 H 3.2780386 -3.2116993 -0.6822425 H -3.3146802 -3.1818363 -0.7407487 H -3.0425701 3.1951744 -0.8200355 C 0.0655695 -0.2533313 -3.2013015 C 0.0256094 0.7514011 -2.0196555 O 1.1564966 1.1191856 -1.5748298 O -1.1182671 1.1203687 -1.6145156 H 0.5950211 -1.1665337 -2.8906101 H 0.6394477 0.1825865 -4.0337918 H -0.9429910 -0.5153021 -3.5474783 TFA-@1 C -3.1099452 -1.5106226 -0.0239090 C -0.1407441 -2.1425375 2.3154147 C 2.2163299 -2.2763587 -0.6937635 C -0.7580837 -1.6291880 -3.0434156 N -4.0775733 0.9725354 0.3185634 N 0.3503401 0.0318812 3.8196375 N 3.9168481 -0.1938804 -0.6832612 N -0.5350803 0.8220554 -4.1207685 C -3.9606769 0.5325564 -0.9916926 C -0.9865176 -0.2791906 3.6041772 C 3.6444092 -0.7733659 0.5535069 C 0.6392048 0.0985969 -3.9864866 C -3.6505782 0.3022140 1.4348630 C 1.4266082 -0.6114451 3.2675365 C 3.3370826 -0.5283296 -1.8848333 C -1.7737152 0.4417194 -3.6721196 C -3.4700436 -0.7953893 -1.1560590 C -1.2272883 -1.4489445 2.8172942 C 2.7534286 -1.8886337 0.5253657 C 0.5069861 -1.2059474 -3.4381318 C -3.1799944 -1.0062680 1.2861309 C 1.2032765 -1.7627163 2.5110114 C 2.4724012 -1.6289718 -1.9162443 C -1.9169994 -0.8467332 -3.1358548 C -3.2428721 -1.3092174 -2.5622472 C -2.6600892 -1.7958997 2.4727137 C 2.3434096 -2.5106176 1.8441685 C 1.7591313 -2.0232654 -3.1963568 O -4.3164834 1.3247827 -1.9256134 O -1.8710581 0.4668879 4.1244643 O 4.1888044 -0.2732228 1.5873892 O 1.7295348 0.6554229 -4.3651624 O -3.7851281 0.9755052 2.5663113


O 2.6013990 -0.0586123 3.5541945 O 3.6740005 0.2397211 -2.9020781 O -2.7228805 1.3380044 -3.8359438 H -2.7247086 -2.5277853 -0.1559645 H -0.3311839 -3.0351773 1.7095875 H 1.5272996 -3.1276625 -0.7063327 H -0.8545891 -2.6318456 -2.6127130 H -4.3116613 1.9581564 0.4389020 H 0.5283806 0.9371624 4.2554300 H 4.4791586 0.6577875 -0.6656007 H -0.4313628 1.8032213 -4.3818932 H -3.2551383 -2.4100254 -2.5508103 H -4.0692747 -0.9785315 -3.2123561 H -2.7226219 -2.8686538 2.2330326 H -3.3004815 -1.6189672 3.3521714 H 2.0220125 -3.5484758 1.6668545 H 3.2153241 -2.5503457 2.5169878 H 1.4848953 -3.0873960 -3.1311860 H 2.4436510 -1.9152107 -4.0535736 H -3.0247421 0.7183065 3.2553173 H 3.2971672 -0.2209878 2.7859110 H 2.8414479 0.3564326 -3.6058457 H -3.4576262 1.2903245 -3.0459742 C 0.4972554 3.1852812 0.0094804 C -0.5430493 1.9844973 0.0323438 O -0.7118807 1.5095581 1.1805067 O -1.0479424 1.6931371 -1.0765727 F 0.7505602 3.6931867 -1.2347469 F 1.7199361 2.8189464 0.5225718 F 0.0647449 4.2460205 0.7699018


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Anion-π Interactions in Adducts of Anionic Guests …Anion-π Interactions in Adducts of Anionic Guests with Octahydroxy-pyridine[4]arene: Theoretical and Experimental Study (Supplementary