CIESC Journal ›› 2019, Vol. 70 ›› Issue (S2): 85-93.DOI: 10.11949/0438-1157.20190431
• Thermodynamics • Previous Articles Next Articles
Xun ZHENG1(),Yu XU1,Er HUA1,2()
Received:
2019-04-26
Revised:
2019-07-10
Online:
2019-09-06
Published:
2019-09-06
Contact:
Er HUA
通讯作者:
花儿
作者简介:
郑勋(1995—),男,硕士研究生,基金资助:
CLC Number:
Xun ZHENG,Yu XU,Er HUA. Water and hydrogen bonding study on protic ionic liquids composed of hexylethylenediamine cation and trifluoromethanesulfonate anion[J]. CIESC Journal, 2019, 70(S2): 85-93.
郑勋,徐宇,花儿. 己基乙二胺-TFS型质子化离子液体与水分子间氢键相互作用的研究[J]. 化工学报, 2019, 70(S2): 85-93.
Fig.1 Optimized structures of [HHex][TFS] and H2O at M06-2X/6-311G(d,p) level(main hydrogen bond is shown and it’s bond length and angles are in nanometer and degree, respectively)
Fig.2 Optimized structures of [HHex][TFS]-H2O at M06-2X/6-311G(d,p) level(main hydrogen bond is shown and it’s bond length and angles are in nanometer and degree, respectively)
Fig.3 Optimized structures of [HHex][TFS]-2H2O at M06-2X/6-311G(d,p) level(main hydrogen bond is shown and it’s bond length and angles are in nanometer and degree, respectively)
Fig.4 Optimized structures of [HHex][TFS]-6H2O at M06-2X/6-311G(d,p) level(main hydrogen bond is shown and it’s bond length and angles are in nanometer and degree, respectively)
Structures | ΔE 0/(kcal·mol-1) | ΔE 0 BSSE/(kcal·mol-1) |
---|---|---|
[HHex][TFS]-H2O-S1 | -16.92 | -11.27 |
[HHex][TFS]-H2O-S2 | -11.70 | -9.38 |
[HHex][TFS]-H2O-S3 | -16.91 | -12.19 |
[HHex][TFS]-H2O-S4 | -23.02 | -17.31 |
[HHex][TFS]-2H2O-S5 | -22.14 | -14.82 |
[HHex][TFS]-2H2O-S6 | -38.77 | -31.06 |
[HHex][TFS]-2H2O-S7 | -27.32 | -19.45 |
[HHex][TFS]-6H2O-S8 | -91.81 | -71.71 |
Table 1 Interaction energies of [HHex][TFS]-nH2O(n=1, 2, 6)at M06-2X/6-311G(d, p) level
Structures | ΔE 0/(kcal·mol-1) | ΔE 0 BSSE/(kcal·mol-1) |
---|---|---|
[HHex][TFS]-H2O-S1 | -16.92 | -11.27 |
[HHex][TFS]-H2O-S2 | -11.70 | -9.38 |
[HHex][TFS]-H2O-S3 | -16.91 | -12.19 |
[HHex][TFS]-H2O-S4 | -23.02 | -17.31 |
[HHex][TFS]-2H2O-S5 | -22.14 | -14.82 |
[HHex][TFS]-2H2O-S6 | -38.77 | -31.06 |
[HHex][TFS]-2H2O-S7 | -27.32 | -19.45 |
[HHex][TFS]-6H2O-S8 | -91.81 | -71.71 |
Structures | N—H bond | ν/cm-1 | Δν/cm-1 | r/nm | Δr/nm |
---|---|---|---|---|---|
H2O | 1O—2H | 3893.61 | 0.0959 | ||
1O—3H | 3893.61 | 0.0959 | |||
[HHex][TFS] | 28N—31H | 2389.55 | 0.1091 | ||
28N—26H | 3406.22 | 0.1027 | |||
28N—25H | 3560.49 | 0.1017 | |||
27N—29H | 3536.44 | 0.1016 | |||
[HHex][TFS]-H2O-S1 | 28N—31H | 2872.39 | -482.84 | 0.1054 | -0.0036 |
28N—26H | 2938.01 | +468.21 | 0.1053 | 0.0026 | |
[HHex][TFS]-H2O-S2 | 28N—31H | 3498.83 | -1109.28 | 0.1022 | -0.0069 |
28N—25H | 3379.68 | +180.81 | 0.1027 | 0.0010 | |
[HHex][TFS]-H2O-S3 | 28N—31H | 2873.71 | -484.16 | 0.1054 | -0.0037 |
28N—26H | 2937.13 | +469.09 | 0.1053 | 0.0026 | |
[HHex][TFS]-H2O-S4 | 28N—31H | 3039.79 | -650.24 | 0.1048 | -0.0043 |
28N—26H | 2654.10 | +906.39 | 0.1068 | 0.0051 | |
[HHex][TFS]-2H2O-S5 | 28N—31H | 3500.96 | -1111.41 | 0.1022 | -0.0069 |
28N—25H | 3380.25 | +180.24 | 0.1027 | 0.0010 | |
43O—45H | 3691.90 | +201.71 | 0.0971 | 0.0012 | |
[HHex][TFS]-2H2O-S6 | 28N—31H | 3178.23 | -788.68 | 0.1040 | -0.0051 |
28N—26H | 2278.36 | +1127.86 | 0.1094 | 0.0067 | |
40O—41H | 3520.43 | +373.18 | 0.0980 | 0.0021 | |
40O—42H | 3554.48 | +339.13 | 0.0980 | 0.0021 | |
43O—44H | 3820.36 | +73.25 | 0.0965 | 0.0006 | |
43O—45H | 3820.36 | +73.25 | 0.0967 | 0.0008 | |
[HHex][TFS]-2H2O-S7 | 28N—31H | 3101.66 | -712.11 | 0.1044 | -0.0046 |
28N—25H | 3389.28 | +171.21 | 0.1027 | 0.0010 | |
40O—42H | 3748.55 | +145.06 | 0.0971 | 0.0012 | |
[HHex][TFS]-6H2O-S8 | 28N—31H | 3370.45 | -980.90 | 0.1030 | -0.0061 |
28N—26H | 2600.30 | +805.92 | 0.1072 | 0.0044 | |
40O—42H | 3358.27 | +535.34 | 0.0986 | 0.0027 | |
43O—45H | 3569.23 | +324.38 | 0.0978 | 0.0019 | |
49O—51H | 3773.38 | +120.23 | 0.0970 | 0.0011 | |
52O—53H | 3546.59 | +347.02 | 0.0978 | 0.0019 | |
55O—56H | 3358.27 | +535.34 | 0.0983 | 0.0024 |
Table 2 Bond lengths (r, nm) and N-H/O-H vibrational frequencies (cm-1) for H2O, [HHex][TFS] and [HHex][TFS]-n(H2O) structures
Structures | N—H bond | ν/cm-1 | Δν/cm-1 | r/nm | Δr/nm |
---|---|---|---|---|---|
H2O | 1O—2H | 3893.61 | 0.0959 | ||
1O—3H | 3893.61 | 0.0959 | |||
[HHex][TFS] | 28N—31H | 2389.55 | 0.1091 | ||
28N—26H | 3406.22 | 0.1027 | |||
28N—25H | 3560.49 | 0.1017 | |||
27N—29H | 3536.44 | 0.1016 | |||
[HHex][TFS]-H2O-S1 | 28N—31H | 2872.39 | -482.84 | 0.1054 | -0.0036 |
28N—26H | 2938.01 | +468.21 | 0.1053 | 0.0026 | |
[HHex][TFS]-H2O-S2 | 28N—31H | 3498.83 | -1109.28 | 0.1022 | -0.0069 |
28N—25H | 3379.68 | +180.81 | 0.1027 | 0.0010 | |
[HHex][TFS]-H2O-S3 | 28N—31H | 2873.71 | -484.16 | 0.1054 | -0.0037 |
28N—26H | 2937.13 | +469.09 | 0.1053 | 0.0026 | |
[HHex][TFS]-H2O-S4 | 28N—31H | 3039.79 | -650.24 | 0.1048 | -0.0043 |
28N—26H | 2654.10 | +906.39 | 0.1068 | 0.0051 | |
[HHex][TFS]-2H2O-S5 | 28N—31H | 3500.96 | -1111.41 | 0.1022 | -0.0069 |
28N—25H | 3380.25 | +180.24 | 0.1027 | 0.0010 | |
43O—45H | 3691.90 | +201.71 | 0.0971 | 0.0012 | |
[HHex][TFS]-2H2O-S6 | 28N—31H | 3178.23 | -788.68 | 0.1040 | -0.0051 |
28N—26H | 2278.36 | +1127.86 | 0.1094 | 0.0067 | |
40O—41H | 3520.43 | +373.18 | 0.0980 | 0.0021 | |
40O—42H | 3554.48 | +339.13 | 0.0980 | 0.0021 | |
43O—44H | 3820.36 | +73.25 | 0.0965 | 0.0006 | |
43O—45H | 3820.36 | +73.25 | 0.0967 | 0.0008 | |
[HHex][TFS]-2H2O-S7 | 28N—31H | 3101.66 | -712.11 | 0.1044 | -0.0046 |
28N—25H | 3389.28 | +171.21 | 0.1027 | 0.0010 | |
40O—42H | 3748.55 | +145.06 | 0.0971 | 0.0012 | |
[HHex][TFS]-6H2O-S8 | 28N—31H | 3370.45 | -980.90 | 0.1030 | -0.0061 |
28N—26H | 2600.30 | +805.92 | 0.1072 | 0.0044 | |
40O—42H | 3358.27 | +535.34 | 0.0986 | 0.0027 | |
43O—45H | 3569.23 | +324.38 | 0.0978 | 0.0019 | |
49O—51H | 3773.38 | +120.23 | 0.0970 | 0.0011 | |
52O—53H | 3546.59 | +347.02 | 0.0978 | 0.0019 | |
55O—56H | 3358.27 | +535.34 | 0.0983 | 0.0024 |
Atom | H2O | [HHex][TFS] | S1 | S2 | S3 | S4 | S5 | S6 | S7 | S8 |
---|---|---|---|---|---|---|---|---|---|---|
N27 | -0.676 | -0.676 | -0.684 | -0.676 | -0.736 | -0.709 | -0.737 | -0.677 | -0.738 | |
N28 | -0.744 | -0.757 | -0.754 | -0.757 | -0.762 | -0.749 | -0.767 | -0.772 | -0.751 | |
H29 | 0.344 | 0.342 | 0.342 | 0.342 | 0.394 | 0.355 | 0.398 | 0.340 | 0.412 | |
H30 | 0.200 | 0.200 | 0.199 | 0.200 | 0.200 | 0.199 | 0.199 | 0.199 | 0.199 | |
H31 | 0.482 | 0.476 | 0.439 | 0.476 | 0.477 | 0.441 | 0.471 | 0.469 | 0.475 | |
O34 | -0.919 | -0.981 | -0.928 | -0.981 | -0.927 | -0.926 | -0.966 | -0.984 | -0.999 | |
O35 | -1.026 | -1.023 | -1.035 | -1.023 | -1.060 | -1.037 | -1.057 | -1.025 | -1.048 | |
O39 | -1.023 | -1.021 | -1.021 | -1.021 | -1.031 | -1.019 | -1.022 | -1.022 | -1.023 | |
O40 | -0.899 | -0.962 | -0.934 | -0.962 | -0.958 | -0.935 | -0.981 | -0.965 | -0.988 | |
H41 | 0.449 | 0.500 | 0.478 | 0.500 | 0.501 | 0.478 | 0.503 | 0.496 | 0.504 | |
H42 | 0.449 | 0.503 | 0.478 | 0.503 | 0.497 | 0.479 | 0.517 | 0.500 | 0.514 | |
O43 | -0.947 | -0.953 | -0.932 | -0.982 | ||||||
H44 | 0.451 | 0.490 | 0.476 | 0.476 | ||||||
H45 | 0.481 | 0.487 | 0.477 | 0.513 | ||||||
O46 | -0.954 | |||||||||
H47 | 0.479 | |||||||||
H48 | 0.477 | |||||||||
O49 | -0.976 | |||||||||
H50 | 0.495 | |||||||||
H51 | 0.494 | |||||||||
O52 | -0.978 | |||||||||
H53 | 0.506 | |||||||||
H54 | 0.460 | |||||||||
O55 | -0.986 | |||||||||
H56 | 0.501 | |||||||||
H57 | 0.487 |
Table 3 Selected partial charges from NPA of [HHex][TFS]-nH2O(n=1, 2, 6)at M06-2X/6-311G(d, p) level
Atom | H2O | [HHex][TFS] | S1 | S2 | S3 | S4 | S5 | S6 | S7 | S8 |
---|---|---|---|---|---|---|---|---|---|---|
N27 | -0.676 | -0.676 | -0.684 | -0.676 | -0.736 | -0.709 | -0.737 | -0.677 | -0.738 | |
N28 | -0.744 | -0.757 | -0.754 | -0.757 | -0.762 | -0.749 | -0.767 | -0.772 | -0.751 | |
H29 | 0.344 | 0.342 | 0.342 | 0.342 | 0.394 | 0.355 | 0.398 | 0.340 | 0.412 | |
H30 | 0.200 | 0.200 | 0.199 | 0.200 | 0.200 | 0.199 | 0.199 | 0.199 | 0.199 | |
H31 | 0.482 | 0.476 | 0.439 | 0.476 | 0.477 | 0.441 | 0.471 | 0.469 | 0.475 | |
O34 | -0.919 | -0.981 | -0.928 | -0.981 | -0.927 | -0.926 | -0.966 | -0.984 | -0.999 | |
O35 | -1.026 | -1.023 | -1.035 | -1.023 | -1.060 | -1.037 | -1.057 | -1.025 | -1.048 | |
O39 | -1.023 | -1.021 | -1.021 | -1.021 | -1.031 | -1.019 | -1.022 | -1.022 | -1.023 | |
O40 | -0.899 | -0.962 | -0.934 | -0.962 | -0.958 | -0.935 | -0.981 | -0.965 | -0.988 | |
H41 | 0.449 | 0.500 | 0.478 | 0.500 | 0.501 | 0.478 | 0.503 | 0.496 | 0.504 | |
H42 | 0.449 | 0.503 | 0.478 | 0.503 | 0.497 | 0.479 | 0.517 | 0.500 | 0.514 | |
O43 | -0.947 | -0.953 | -0.932 | -0.982 | ||||||
H44 | 0.451 | 0.490 | 0.476 | 0.476 | ||||||
H45 | 0.481 | 0.487 | 0.477 | 0.513 | ||||||
O46 | -0.954 | |||||||||
H47 | 0.479 | |||||||||
H48 | 0.477 | |||||||||
O49 | -0.976 | |||||||||
H50 | 0.495 | |||||||||
H51 | 0.494 | |||||||||
O52 | -0.978 | |||||||||
H53 | 0.506 | |||||||||
H54 | 0.460 | |||||||||
O55 | -0.986 | |||||||||
H56 | 0.501 | |||||||||
H57 | 0.487 |
Structures | Charge transfer | E (2) | E (2) sum |
---|---|---|---|
[HHex][TFS]-H2O-S1 | LP(O34)→BD*(O40—H41) | 1.95 | 36.78 |
LP(O35)→BD*(O40—H42) | 5.92 | ||
LP(O40)→BD*(H26—N28) | 28.91 | ||
[HHex][TFS]-H2O-S2 | LP(O40)→BD*(H25—N28) | 11.31 | 11.31 |
[HHex][TFS]-H2O-S3 | LP(O34)→BD*(O40—H41) | 1.93 | 36.84 |
LP(O35)→BD*(O40—H42) | 5.92 | ||
LP(O40)→BD*(H26—N28) | 28.99 | ||
[HHex][TFS]-H2O-S4 | LP(O40)→BD*(H26—N28) | 39.21 | 54.93 |
LP(N27)→BD*(O40—H41) | 15.72 | ||
[HHex][TFS]-2H2O-S5 | LP(O40)→BD*(H25—N28) | 11.18 | 21.85 |
LP(N27)→BD*(O43—H45) | 10.67 | ||
[HHex][TFS]-2H2O-S6 | LP(O34)→BD*(O43—H44) | 1.76 | 65.62 |
LP(O34)→BD*(O43—H45) | 4.46 | ||
LP(O40)→BD*(H26—N28) | 59.37 | ||
[HHex][TFS]-2H2O-S7 | LP(O34)→BD*(O40—H41) | 2.04 | 43.12 |
LP(O35)→BD*(O40—H42) | 5.66 | ||
LP(O40)→BD*(H26—N28) | 23.58 | ||
LP(O43)→BD*(H25—N28) | 11.84 | ||
[HHex][TFS]-6H2O-S8 | LP(O34)→BD*(O40—H41) | 7.65 | 105.39 |
LP(O39)→BD*(O43—H45) | 17.45 | ||
LP(O39)→BD*(O46—H47) | 3.26 | ||
LP(O35)→BD*(O49—H50) | 4.70 | ||
LP(O35)→BD*(O55—H57) | 4.02 | ||
LP(O40)→BD*(H26—N28) | 46.39 | ||
LP(O43)→BD*(N28—H31) | 8.33 | ||
LP(O43)→BD*(O49—H51) | 10.2 | ||
LP(O46)→BD*(N28—H31) | 3.39 |
Table 4 NBO of [HHex][TFS]-nH2O and their second order stabilization energies E (2) (kcal?mol-1) calculated at M06-2X/6-311G(d,p) level
Structures | Charge transfer | E (2) | E (2) sum |
---|---|---|---|
[HHex][TFS]-H2O-S1 | LP(O34)→BD*(O40—H41) | 1.95 | 36.78 |
LP(O35)→BD*(O40—H42) | 5.92 | ||
LP(O40)→BD*(H26—N28) | 28.91 | ||
[HHex][TFS]-H2O-S2 | LP(O40)→BD*(H25—N28) | 11.31 | 11.31 |
[HHex][TFS]-H2O-S3 | LP(O34)→BD*(O40—H41) | 1.93 | 36.84 |
LP(O35)→BD*(O40—H42) | 5.92 | ||
LP(O40)→BD*(H26—N28) | 28.99 | ||
[HHex][TFS]-H2O-S4 | LP(O40)→BD*(H26—N28) | 39.21 | 54.93 |
LP(N27)→BD*(O40—H41) | 15.72 | ||
[HHex][TFS]-2H2O-S5 | LP(O40)→BD*(H25—N28) | 11.18 | 21.85 |
LP(N27)→BD*(O43—H45) | 10.67 | ||
[HHex][TFS]-2H2O-S6 | LP(O34)→BD*(O43—H44) | 1.76 | 65.62 |
LP(O34)→BD*(O43—H45) | 4.46 | ||
LP(O40)→BD*(H26—N28) | 59.37 | ||
[HHex][TFS]-2H2O-S7 | LP(O34)→BD*(O40—H41) | 2.04 | 43.12 |
LP(O35)→BD*(O40—H42) | 5.66 | ||
LP(O40)→BD*(H26—N28) | 23.58 | ||
LP(O43)→BD*(H25—N28) | 11.84 | ||
[HHex][TFS]-6H2O-S8 | LP(O34)→BD*(O40—H41) | 7.65 | 105.39 |
LP(O39)→BD*(O43—H45) | 17.45 | ||
LP(O39)→BD*(O46—H47) | 3.26 | ||
LP(O35)→BD*(O49—H50) | 4.70 | ||
LP(O35)→BD*(O55—H57) | 4.02 | ||
LP(O40)→BD*(H26—N28) | 46.39 | ||
LP(O43)→BD*(N28—H31) | 8.33 | ||
LP(O43)→BD*(O49—H51) | 10.2 | ||
LP(O46)→BD*(N28—H31) | 3.39 |
Structures | BCP | G(r) | H(r) | V(r) | ?2 ρ c | ρ c | ρ c(sum) |
---|---|---|---|---|---|---|---|
S1 | 28N—26H···40O | 23.85 | 3.04 | -26.89 | 83.25 | 28.79 | 53.20 |
40O—41H···34O | 7.89 | -0.68 | -7.22 | 34.27 | 9.61 | ||
40O—42H···35O | 13.15 | -0.88 | -12.28 | 56.12 | 14.80 | ||
S2 | 28N—25H···40O | 24.98 | -0.06 | -24.92 | 100.18 | 24.86 | 24.86 |
S3 | 28N—26H···40O | 23.89 | 3.06 | -26.95 | 83.30 | 28.83 | 53.24 |
40O—41H···34O | 13.16 | -0.87 | -12.28 | 56.14 | 14.80 | ||
40O—42H···35O | 7.88 | -0.68 | -7.21 | 34.24 | 9.61 | ||
S4 | 28N—26H···40O | 28.04 | 7.71 | -35.75 | 81.30 | 35.94 | 71.20 |
40O—41H···27N | 17.62 | 1.73 | -19.35 | 63.53 | 23.18 | ||
40O—42H···35O | 10.75 | -0.93 | -9.82 | 46.71 | 12.09 | ||
S5 | 43O—45H···27N | 13.96 | -0.31 | -13.65 | 57.08 | 18.07 | 36.26 |
28N—26H···40O | 17.16 | -1.45 | -15.71 | 74.43 | 18.19 | ||
S6 | 43O—44H···34O | 8.05 | -0.76 | -7.29 | 35.23 | 9.62 | 93.03 |
43O—45H···35O | 11.41 | -0.93 | -10.48 | 49.37 | 13.01 | ||
28N—26H···40O | 36.85 | 15.53 | -52.38 | 85.29 | 47.77 | ||
40O—41H···27N | 17.33 | 1.45 | -18.78 | 63.49 | 22.64 | ||
S7 | 28N—25H···43O | 16.97 | -1.37 | -15.61 | 73.37 | 18.20 | 67.42 |
28N—26H···40O | 21.15 | 1.31 | -22.46 | 79.35 | 25.12 | ||
40O—41H···34O | 7.79 | -0.67 | -7.12 | 33.84 | 9.55 | ||
40O—42H···35O | 12.91 | -0.88 | -12.03 | 55.15 | 14.55 | ||
S8 | 28N—26H···40O | 31.90 | 9.29 | -41.19 | 90.42 | 39.52 | 184.83 |
28N—31H···43O | 12.55 | -1.36 | -11.19 | 55.63 | 14.43 | ||
27N—29H···55O | 13.48 | -1.49 | -11.99 | 59.90 | 15.11 | ||
40O—41H···34O | 14.42 | -1.30 | -13.13 | 62.89 | 15.50 | ||
43O—45H···39O | 21.28 | -0.19 | -21.09 | 85.91 | 22.36 | ||
49O—50H···35O | 11.94 | -1.31 | -10.63 | 53.00 | 13.05 | ||
49O—51H···43O | 15.60 | -1.25 | -14.34 | 67.42 | 16.86 | ||
52O—54H···29N | 18.29 | 2.04 | -20.32 | 65.01 | 24.08 | ||
46O—47H···39O | 10.01 | -0.82 | -9.19 | 43.33 | 11.68 | ||
55O—57H···35O | 11.20 | -1.42 | -9.78 | 50.50 | 12.24 |
Table 5 Properties of electron density (kcal?mol-1) of BCPs for intermolecular interactions in configurations [HHex][TFS]-nH2O calculated at M06-2X/6-311G(d,p) level
Structures | BCP | G(r) | H(r) | V(r) | ?2 ρ c | ρ c | ρ c(sum) |
---|---|---|---|---|---|---|---|
S1 | 28N—26H···40O | 23.85 | 3.04 | -26.89 | 83.25 | 28.79 | 53.20 |
40O—41H···34O | 7.89 | -0.68 | -7.22 | 34.27 | 9.61 | ||
40O—42H···35O | 13.15 | -0.88 | -12.28 | 56.12 | 14.80 | ||
S2 | 28N—25H···40O | 24.98 | -0.06 | -24.92 | 100.18 | 24.86 | 24.86 |
S3 | 28N—26H···40O | 23.89 | 3.06 | -26.95 | 83.30 | 28.83 | 53.24 |
40O—41H···34O | 13.16 | -0.87 | -12.28 | 56.14 | 14.80 | ||
40O—42H···35O | 7.88 | -0.68 | -7.21 | 34.24 | 9.61 | ||
S4 | 28N—26H···40O | 28.04 | 7.71 | -35.75 | 81.30 | 35.94 | 71.20 |
40O—41H···27N | 17.62 | 1.73 | -19.35 | 63.53 | 23.18 | ||
40O—42H···35O | 10.75 | -0.93 | -9.82 | 46.71 | 12.09 | ||
S5 | 43O—45H···27N | 13.96 | -0.31 | -13.65 | 57.08 | 18.07 | 36.26 |
28N—26H···40O | 17.16 | -1.45 | -15.71 | 74.43 | 18.19 | ||
S6 | 43O—44H···34O | 8.05 | -0.76 | -7.29 | 35.23 | 9.62 | 93.03 |
43O—45H···35O | 11.41 | -0.93 | -10.48 | 49.37 | 13.01 | ||
28N—26H···40O | 36.85 | 15.53 | -52.38 | 85.29 | 47.77 | ||
40O—41H···27N | 17.33 | 1.45 | -18.78 | 63.49 | 22.64 | ||
S7 | 28N—25H···43O | 16.97 | -1.37 | -15.61 | 73.37 | 18.20 | 67.42 |
28N—26H···40O | 21.15 | 1.31 | -22.46 | 79.35 | 25.12 | ||
40O—41H···34O | 7.79 | -0.67 | -7.12 | 33.84 | 9.55 | ||
40O—42H···35O | 12.91 | -0.88 | -12.03 | 55.15 | 14.55 | ||
S8 | 28N—26H···40O | 31.90 | 9.29 | -41.19 | 90.42 | 39.52 | 184.83 |
28N—31H···43O | 12.55 | -1.36 | -11.19 | 55.63 | 14.43 | ||
27N—29H···55O | 13.48 | -1.49 | -11.99 | 59.90 | 15.11 | ||
40O—41H···34O | 14.42 | -1.30 | -13.13 | 62.89 | 15.50 | ||
43O—45H···39O | 21.28 | -0.19 | -21.09 | 85.91 | 22.36 | ||
49O—50H···35O | 11.94 | -1.31 | -10.63 | 53.00 | 13.05 | ||
49O—51H···43O | 15.60 | -1.25 | -14.34 | 67.42 | 16.86 | ||
52O—54H···29N | 18.29 | 2.04 | -20.32 | 65.01 | 24.08 | ||
46O—47H···39O | 10.01 | -0.82 | -9.19 | 43.33 | 11.68 | ||
55O—57H···35O | 11.20 | -1.42 | -9.78 | 50.50 | 12.24 |
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