Antiproliferative, antioxidant, computational and electrochemical studies of new azo-containing Schiff Base Ruthenium(II) complexes
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- Amos Barrett
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1 Electronic Supplementary Material (ESI) for New Journal of Chemistry. This journal is The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018 Antiproliferative, antioxidant, computational and electrochemical studies of new azo-containing Schiff Base Ruthenium(II) complexes Ayşe İnan a, Mesut İkiz a, Seçil Erden Tayhan b, Sema Bilgin c, Nusret Genç c, Koray Sayın d, Gökhan Ceyhan e, Muhammet Köse a, Ayşe Dağ f, Esin İspir a a Department of Chemistry, Faculty of Science and Arts, Kahramanmaraş Sütçü İmam University, Kahramanmaraş, , Turkey b Department of Genetic and Bioengineering, Faculty of Natural Science and Engineering, Gaziosmanpaşa University, Tokat, 60240, Turkey c Department of Chemistry, Faculty of Science and Arts, Gaziosmanpaşa University, Tokat, 60240, Turkey d Department of Chemistry, Faculty of Science, Cumhuriyet University, Sivas, Turkey e Research and Development Centre for University-Industry-Public Relations, Kahramanmaras Sütçü İmam University, 46100, Kahramanmaras Turkey f 6 th Regional Directorate of State Hydraulic Works, Turkey
2 Table of Contents: Fig. S1. 1 H and 13 C-NMR spectrum of 2 Fig. S2. 1 H and 13 C-NMR spectrum of 3 Fig. S3. 1 H and 13 C-NMR spectrum of 4 Fig. S4. 1 H and 13 C-NMR spectrum of 5 Fig. S5. 1 H and 13 C-NMR spectrum of 6 Fig. S6. 1 H and 13 C-NMR spectrum of 7 Fig. S7. 1 H and 13 C-NMR spectrum of 8 Fig. S8. 1 H and 13 C-NMR spectrum of 9 Fig. S9. 1 H and 13 C-NMR spectrum of 10 Fig. S10. 1 H and 13 C-NMR spectrum of 11 Fig. S11. IR spectrum of ligands (2-6) Fig. S12. IR spectrum of complexes (7-11) Fig. S13. Calculated IR spectrum of mentioned ligands at same level of theory in gas phase. Fig. S14. Calculated IR spectrum of mentioned complexes at same level of theory in gas phase. Fig. S15 UV spectrum of ligands (2-6) Fig. S16. UV spectrum of complexes (7-11) Fig. S17 a) Fingerprint plots b) π-π stacking contacts in 2 c) CH O (phenol) hydrogen bond type interactions in 6. Fig. S18 a) Fingerprint plot of 9 b) d norm surface of 9 showing CH Cl interactions. Fig. S19. Percentage contributions of different intermolecular interactions in 2. Fig. S20. Percentage contributions of different intermolecular interactions in 6. Fig. S21. Percentage contributions of different intermolecular interactions in 10. Fig. S22. Reversible reduction oxidation processes of the new azo Schiff base ligands in DMF solution. Table S1.Calculated chemical shift values of carbon atoms in related complexes. Table S2. Calculated chemical shift values of hydrogen atoms in related complexes. Table S3. Selected bond lengths [Å] and angles [ ] for ligand 2 6 Table S4. Hydrogen bond parameters for 2 and 6 [Å and ]. Table S5. Bond lengths [Å] and angles [ ] for 2.
3 Table S6. Torsion angles [ ] for 2. Table S7. Bond lengths [Å] and angles [ ] for 6. Table S8. Torsion angles [ ] for 6. Table S9. Bond lengths [Å] and angles [ ] for 10. Table S10. Torsion angles [ ] for 10. Table S11. Hydrogen bonds for 10 [Å and ]
4 4-((E)-phenyldiazenyl)-2-((E)-(p-tolylimino)methyl)phenol Fig. S1. 1 H and 13 C-NMR spectrum of 2
5 2-((E)-((4-methoxyphenyl)imino)methyl)-4-((E)-phenyldiazenyl)phenol Fig. S2. 1 H and 13 C-NMR spectrum of 3
6 2-((E)-((2-methoxyphenyl)imino)methyl)-4-((E)-phenyldiazenyl)phenol Fig. S3. 1 H and 13 C-NMR spectrum of 4
7 2-((E)-((3,4-dimethoxyphenyl)imino)methyl)-4-((E)-phenyldiazenyl)phenol Fig. S4. 1 H and 13 C-NMR spectrum of 5
8 2-((E)-(mesitylimino)methyl)-4-((E)-phenyldiazenyl)phenol Fig. S5. 1 H and 13 C-NMR spectrum of 6
9 Copmlex Fig. S6. 1 H and 13 C-NMR spectrum of 7
10 Copmlex Fig. S7. 1 H and 13 C-NMR spectrum of 8
11 Complex Fig. S8. 1 H and 13 C-NMR spectrum of 9
12 Complex Fig. S9. 1 H and 13 C-NMR spectrum of 10
13 Complex Fig. S10. 1 H and 13 C-NMR spectrum of 11
14 cm-1 Fig. S11. IR spectrum of ligands (2-6)
15 Fig. S12. IR spectrum of complexes (7-11) cm-1
16 phase. Fig. S13. Calculated IR spectrum of mentioned ligands at same level of theory in gas
17 gas phase. Fig. S14. Calculated IR spectrum of mentioned complexes at same level of theory in
18 A b s Wavelenght (nm) Ligand 2 Ligand 3 Ligand 4 Ligand 5 Ligand 6 Fig. S15 UV spectrum of ligands (2-6)
19 A b s Complex 7 Complex 8 Complex 9 Complex 10 Complex nm Fig. S16. UV spectrum of complexes (7-11)
20 Fig. S17 a) Fingerprint plots b) π-π stacking contacts in 2 c) CH O (phenol) hydrogen bond type interactions in 6.
21 Fig. S18 a) Fingerprint plot of 9 b) d norm surface of 9 showing CH Cl interactions
22 Fig. S19. Percentage contributions of different intermolecular interactions in 2.
23 Fig. S20. Percentage contributions of different intermolecular interactions in 6.
24 Fig. S21. Percentage contributions of different intermolecular interactions in 10.
25 OH N N N imine O -H+, -e- H+, e- -H+, -e- H+,e- N N OH N N N OH H N quinone O sec-amine O Fig. S22. Reversible reduction oxidation processes of the new azo Schiff base ligands in DMF solution.
26 Table S1. Calculated chemical shift values of carbon atoms in related complexes. Assignments C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C a Atomic labellings are represented in Fig. 5.
27 Table S2. Calculated chemical shift values of hydrogen atoms in related complexes. Assignments C1H' C1H'' C1H''' C3H C4H C6H C7H C8H C9H' C9H'' C9H''' C10H' C10H'' C10H''' C11H C14H C15H C17H C19H C20H C21H C22H C23H C25H C26H C27H C28H C29H C30H' C30H'' C30H''' C31H' C31H'' C31H''' C32H' C32H'' C32H''' a Atomic labellings are represented in Fig. 5.
28 Table S3. Selected bond lengths [Å] and angles [ ] for ligand 2 6 Assignments Experimental Calculated Calculated Calculated Calculated Experimental Calculated N(1)-N(2) 1.253(2) (3) N(3)-C(13) 1.279(2) (3) O(1)-C(10) 1.349(2) (3) N(1)-C(6) 1.431(2) (3) N(2)-C(7) 1.423(2) (3) N(3)-C(14) 1.436(2) (3) N(2)-N(1)- C(6) N(1)-N(2)- C(7) C(13)-N(3)- C(14) (16) (16) (16) (2) (19) (19)
29 Table S4. Hydrogen bond parameters for 2 and 6 [Å and ]. D-H...A d(d-h) d(h...a) d(d...a) <(DHA) 2 O(1)-H(1A)...N(3) (2) O(1)-H(1A)...N(3) (2) C(13)-H(13)...O(1)* (3) Symmetrycode* x,-y+3/2,z+1/2
30 Table S5. Bond lengths [Å] and angles [ ] for 2. N(1)-N(2) 1.253(2) N(1)-C(6) 1.431(2) O(1)-C(10) 1.349(2) O(1)-H(1A) 0.96(3) C(1)-C(6) 1.383(3) C(1)-C(2) 1.386(3) C(1)-H(1) N(2)-C(7) 1.423(2) C(2)-C(3) 1.370(4) C(2)-H(2) N(3)-C(13) 1.279(2) N(3)-C(14) 1.436(2) C(3)-C(4) 1.379(3) C(3)-H(3) C(4)-C(5) 1.379(3) C(4)-H(4) C(5)-C(6) 1.388(3) C(5)-H(5) C(7)-C(12) 1.381(2) C(7)-C(8) 1.401(3) C(8)-C(9) 1.370(3) C(8)-H(8) C(9)-C(10) 1.393(2) C(9)-H(9) C(10)-C(11) 1.409(3) C(11)-C(12) 1.393(2) C(11)-C(13) 1.453(2) C(12)-H(12) C(13)-H(13) C(14)-C(19) 1.393(3) C(14)-C(15) 1.395(3) C(15)-C(16) 1.396(3) C(15)-C(20) 1.507(3) C(16)-C(17) 1.375(3) C(16)-H(16) C(17)-C(18) 1.377(3) C(17)-C(21) 1.518(3) C(18)-C(19) 1.391(3) C(18)-H(18) C(19)-C(22) 1.503(3) C(20)-H(20A) C(20)-H(20B) C(20)-H(20C) C(21)-H(21A) C(21)-H(21B) C(21)-H(21C) C(22)-H(22A) C(22)-H(22B) C(22)-H(22C) N(2)-N(1)-C(6) (16) C(10)-O(1)-H(1A) 108.6(17) C(6)-C(1)-C(2) 119.1(2) C(6)-C(1)-H(1) C(2)-C(1)-H(1) N(1)-N(2)-C(7) (16) C(3)-C(2)-C(1) 120.9(2) C(3)-C(2)-H(2) C(1)-C(2)-H(2) C(13)-N(3)-C(14) (16) C(2)-C(3)-C(4) 119.8(2) C(2)-C(3)-H(3) C(4)-C(3)-H(3) C(3)-C(4)-C(5) 120.3(2)
31 C(3)-C(4)-H(4) C(5)-C(4)-H(4) C(4)-C(5)-C(6) (19) C(4)-C(5)-H(5) C(6)-C(5)-H(5) C(1)-C(6)-C(5) (18) C(1)-C(6)-N(1) (18) C(5)-C(6)-N(1) (16) C(12)-C(7)-C(8) (16) C(12)-C(7)-N(2) (16) C(8)-C(7)-N(2) (15) C(9)-C(8)-C(7) (16) C(9)-C(8)-H(8) C(7)-C(8)-H(8) C(8)-C(9)-C(10) (17) C(8)-C(9)-H(9) C(10)-C(9)-H(9) O(1)-C(10)-C(9) (17) O(1)-C(10)-C(11) (16) C(9)-C(10)-C(11) (16) C(12)-C(11)-C(10) (15) C(12)-C(11)-C(13) (16) C(10)-C(11)-C(13) (16) C(7)-C(12)-C(11) (17) C(7)-C(12)-H(12) C(11)-C(12)-H(12) N(3)-C(13)-C(11) (18) N(3)-C(13)-H(13) C(11)-C(13)-H(13) C(19)-C(14)-C(15) (17) C(19)-C(14)-N(3) (18) C(15)-C(14)-N(3) (18) C(14)-C(15)-C(16) 117.8(2) C(14)-C(15)-C(20) (19) C(16)-C(15)-C(20) 119.1(2) C(17)-C(16)-C(15) 122.2(2) C(17)-C(16)-H(16) C(15)-C(16)-H(16) C(16)-C(17)-C(18) (19) C(16)-C(17)-C(21) 121.1(2) C(18)-C(17)-C(21) 120.6(2) C(17)-C(18)-C(19) 122.2(2) C(17)-C(18)-H(18) C(19)-C(18)-H(18) C(18)-C(19)-C(14) 118.1(2) C(18)-C(19)-C(22) 120.7(2) C(14)-C(19)-C(22) (18) C(15)-C(20)-H(20A) C(15)-C(20)-H(20B) H(20A)-C(20)-H(20B) C(15)-C(20)-H(20C) H(20A)-C(20)-H(20C) H(20B)-C(20)-H(20C) C(17)-C(21)-H(21A) C(17)-C(21)-H(21B) H(21A)-C(21)-H(21B) C(17)-C(21)-H(21C) H(21A)-C(21)-H(21C) H(21B)-C(21)-H(21C) C(19)-C(22)-H(22A) C(19)-C(22)-H(22B) H(22A)-C(22)-H(22B) C(19)-C(22)-H(22C) H(22A)-C(22)-H(22C) H(22B)-C(22)-H(22C) 109.5
32 Table S6. Torsion angles [ ] for 2. C(6)-N(1)-N(2)-C(7) (15) C(6)-C(1)-C(2)-C(3) -0.3(3) C(1)-C(2)-C(3)-C(4) 0.3(4) C(2)-C(3)-C(4)-C(5) -0.2(4) C(3)-C(4)-C(5)-C(6) 0.2(3) C(2)-C(1)-C(6)-C(5) 0.3(3) C(2)-C(1)-C(6)-N(1) (18) C(4)-C(5)-C(6)-C(1) -0.2(3) C(4)-C(5)-C(6)-N(1) (19) N(2)-N(1)-C(6)-C(1) (17) N(2)-N(1)-C(6)-C(5) -1.9(3) N(1)-N(2)-C(7)-C(12) (16) N(1)-N(2)-C(7)-C(8) -2.9(3) C(12)-C(7)-C(8)-C(9) -0.5(3) N(2)-C(7)-C(8)-C(9) (18) C(7)-C(8)-C(9)-C(10) 0.6(3) C(8)-C(9)-C(10)-O(1) (18) C(8)-C(9)-C(10)-C(11) -1.0(3) O(1)-C(10)-C(11)-C(12) (17) C(9)-C(10)-C(11)-C(12) 1.3(3) O(1)-C(10)-C(11)-C(13) 1.5(3) C(9)-C(10)-C(11)-C(13) (17) C(8)-C(7)-C(12)-C(11) 0.9(3) N(2)-C(7)-C(12)-C(11) (16) C(10)-C(11)-C(12)-C(7) -1.3(3) C(13)-C(11)-C(12)-C(7) (17) C(14)-N(3)-C(13)-C(11) (17) C(12)-C(11)-C(13)-N(3) (17) C(10)-C(11)-C(13)-N(3) 1.5(3) C(13)-N(3)-C(14)-C(19) 111.7(2) C(13)-N(3)-C(14)-C(15) -70.6(2) C(19)-C(14)-C(15)-C(16) -2.4(3) N(3)-C(14)-C(15)-C(16) (18) C(19)-C(14)-C(15)-C(20) 175.9(2) N(3)-C(14)-C(15)-C(20) -1.7(3)
33 C(14)-C(15)-C(16)-C(17) 0.1(3) C(20)-C(15)-C(16)-C(17) (2) C(15)-C(16)-C(17)-C(18) 1.6(4) C(15)-C(16)-C(17)-C(21) (2) C(16)-C(17)-C(18)-C(19) -1.1(3) C(21)-C(17)-C(18)-C(19) 178.5(2) C(17)-C(18)-C(19)-C(14) -1.1(3) C(17)-C(18)-C(19)-C(22) (2) C(15)-C(14)-C(19)-C(18) 2.9(3) N(3)-C(14)-C(19)-C(18) (18) C(15)-C(14)-C(19)-C(22) (2) N(3)-C(14)-C(19)-C(22) -0.7(3)
34 Table S7. Bond lengths [Å] and angles [ ] for 6. O(1)-C(10) 1.341(3) C(9)-C(10) 1.389(3) O(1)-H(1A) C(9)-H(9) N(1)-N(2) 1.259(3) C(10)-C(11) 1.411(3) N(1)-C(6) 1.425(3) C(11)-C(12) 1.393(3) C(1)-C(6) 1.383(3) C(11)-C(13) 1.445(3) C(1)-C(2) 1.384(4) C(12)-H(12) C(1)-H(1) C(13)-H(13) N(2)-C(7) 1.428(3) C(14)-C(19) 1.382(3) C(2)-C(3) 1.370(4) C(14)-C(15) 1.385(3) C(2)-H(2) C(15)-C(16) 1.384(3) N(3)-C(13) 1.286(3) C(15)-H(15) N(3)-C(14) 1.417(3) C(16)-C(17) 1.384(3) C(3)-C(4) 1.377(4) C(16)-H(16) C(3)-H(3) C(17)-C(18) 1.380(3) C(4)-C(5) 1.383(3) C(17)-C(20) 1.505(3) C(4)-H(4) C(18)-C(19) 1.381(3) C(5)-C(6) 1.380(3) C(18)-H(18) C(5)-H(5) C(19)-H(19) C(7)-C(12) 1.382(3) C(20)-H(20A) C(7)-C(8) 1.398(3) C(20)-H(20B) C(8)-C(9) 1.371(3) C(20)-H(20C) C(8)-H(8) C(10)-O(1)-H(1A) N(2)-N(1)-C(6) 115.2(2) C(6)-C(1)-C(2) 120.5(3) C(6)-C(1)-H(1) C(2)-C(1)-H(1) N(1)-N(2)-C(7) (19) C(3)-C(2)-C(1) 119.8(3) C(3)-C(2)-H(2) C(1)-C(2)-H(2) C(13)-N(3)-C(14) (19) C(2)-C(3)-C(4) 120.0(3) C(2)-C(3)-H(3) C(4)-C(3)-H(3) C(3)-C(4)-C(5) 120.6(3) C(3)-C(4)-H(4) C(5)-C(4)-H(4) C(6)-C(5)-C(4) 119.6(2) C(6)-C(5)-H(5) C(4)-C(5)-H(5) C(5)-C(6)-C(1) 119.5(2) C(5)-C(6)-N(1) 125.5(2) C(1)-C(6)-N(1) 115.0(2)
35 C(12)-C(7)-C(8) 118.7(2) C(12)-C(7)-N(2) 117.5(2) C(8)-C(7)-N(2) 123.7(2) C(9)-C(8)-C(7) 120.6(2) C(9)-C(8)-H(8) C(7)-C(8)-H(8) C(8)-C(9)-C(10) 120.7(2) C(8)-C(9)-H(9) C(10)-C(9)-H(9) O(1)-C(10)-C(9) 118.4(2) O(1)-C(10)-C(11) 121.7(2) C(9)-C(10)-C(11) 119.9(2) C(12)-C(11)-C(10) (19) C(12)-C(11)-C(13) (19) C(10)-C(11)-C(13) (19) C(7)-C(12)-C(11) 122.0(2) C(7)-C(12)-H(12) C(11)-C(12)-H(12) N(3)-C(13)-C(11) 121.2(2) N(3)-C(13)-H(13) C(11)-C(13)-H(13) C(19)-C(14)-C(15) 117.6(2) C(19)-C(14)-N(3) (19) C(15)-C(14)-N(3) 125.5(2) C(16)-C(15)-C(14) 120.5(2) C(16)-C(15)-H(15) C(14)-C(15)-H(15) C(15)-C(16)-C(17) 121.8(2) C(15)-C(16)-H(16) C(17)-C(16)-H(16) C(18)-C(17)-C(16) 117.3(2) C(18)-C(17)-C(20) 121.7(2) C(16)-C(17)-C(20) 121.0(2) C(17)-C(18)-C(19) 121.1(2) C(17)-C(18)-H(18) C(19)-C(18)-H(18) C(18)-C(19)-C(14) 121.6(2) C(18)-C(19)-H(19) C(14)-C(19)-H(19) C(17)-C(20)-H(20A) C(17)-C(20)-H(20B) H(20A)-C(20)-H(20B) C(17)-C(20)-H(20C) H(20A)-C(20)-H(20C) H(20B)-C(20)-H(20C) 109.5
36 Table S8. Torsion angles [ ] for 6. C(6)-N(1)-N(2)-C(7) (17) C(6)-C(1)-C(2)-C(3) 0.9(4) C(1)-C(2)-C(3)-C(4) 0.1(4) C(2)-C(3)-C(4)-C(5) -0.8(4) C(3)-C(4)-C(5)-C(6) 0.7(4) C(4)-C(5)-C(6)-C(1) 0.2(4) C(4)-C(5)-C(6)-N(1) 178.4(2) C(2)-C(1)-C(6)-C(5) -1.0(4) C(2)-C(1)-C(6)-N(1) (2) N(2)-N(1)-C(6)-C(5) 2.7(3) N(2)-N(1)-C(6)-C(1) (2) N(1)-N(2)-C(7)-C(12) (19) N(1)-N(2)-C(7)-C(8) 8.3(3) C(12)-C(7)-C(8)-C(9) -0.7(3) N(2)-C(7)-C(8)-C(9) 177.2(2) C(7)-C(8)-C(9)-C(10) -0.1(4) C(8)-C(9)-C(10)-O(1) (2) C(8)-C(9)-C(10)-C(11) 0.9(3) O(1)-C(10)-C(11)-C(12) 178.3(2) C(9)-C(10)-C(11)-C(12) -0.9(3) O(1)-C(10)-C(11)-C(13) -1.6(3) C(9)-C(10)-C(11)-C(13) 179.3(2) C(8)-C(7)-C(12)-C(11) 0.7(3) N(2)-C(7)-C(12)-C(11) (18) C(10)-C(11)-C(12)-C(7) 0.1(3) C(13)-C(11)-C(12)-C(7) (19) C(14)-N(3)-C(13)-C(11) (18) C(12)-C(11)-C(13)-N(3) (19) C(10)-C(11)-C(13)-N(3) 0.0(3) C(13)-N(3)-C(14)-C(19) (2) C(13)-N(3)-C(14)-C(15) 10.6(3) C(19)-C(14)-C(15)-C(16) 1.7(3) N(3)-C(14)-C(15)-C(16) 179.8(2) C(14)-C(15)-C(16)-C(17) 0.0(3) C(15)-C(16)-C(17)-C(18) -1.3(3)
37 C(15)-C(16)-C(17)-C(20) 179.1(2) C(16)-C(17)-C(18)-C(19) 1.0(3) C(20)-C(17)-C(18)-C(19) (2) C(17)-C(18)-C(19)-C(14) 0.8(4) C(15)-C(14)-C(19)-C(18) -2.1(3) N(3)-C(14)-C(19)-C(18) 179.7(2)
38 Table S9. Bond lengths [Å] and angles [ ] for 9. Ru(1)-O(1) (14) C(3)-H(3) Ru(1)-N(3) (17) C(4)-C(5) 1.385(3) Ru(1)-C(25) 2.165(2) C(4)-H(4) Ru(1)-C(26) 2.171(2) C(5)-C(6) 1.388(3) Ru(1)-C(22) 2.182(2) C(5)-H(5) Ru(1)-C(24) 2.183(2) C(7)-C(12) 1.378(3) Ru(1)-C(23) 2.184(2) C(7)-C(8) 1.410(3) Ru(1)-C(21) 2.214(2) C(8)-C(9) 1.365(3) Ru(1)-Cl(1) (6) C(8)-H(8) N(3)-C(13) 1.292(3) C(9)-C(10) 1.425(3) N(3)-C(14) 1.438(2) C(9)-H(9) O(1)-C(10) 1.296(2) C(10)-C(11) 1.423(3) C(21)-C(26) 1.406(3) C(11)-C(12) 1.406(3) C(21)-C(22) 1.420(4) C(11)-C(13) 1.430(3) C(21)-C(27) 1.501(4) C(12)-H(12) C(22)-C(23) 1.397(3) C(13)-H(13) C(22)-H(22) C(14)-C(15) 1.376(3) C(23)-C(24) 1.425(3) C(14)-C(19) 1.393(3) C(23)-H(23) C(15)-C(16) 1.387(4) C(24)-C(25) 1.407(3) C(15)-H(15) C(24)-C(28) 1.510(3) C(16)-C(17) 1.357(5) C(25)-C(26) 1.421(3) C(16)-H(16) C(25)-H(25) C(17)-C(18) 1.369(5) C(26)-H(26) C(17)-H(17) C(1)-C(6) 1.382(3) C(18)-C(19) 1.401(4) C(1)-C(2) 1.390(3) C(18)-H(18) C(1)-H(1) C(20)-H(20A) N(1)-N(2) 1.252(3) C(20)-H(20B) N(1)-C(6) 1.431(3) C(20)-H(20C) O(2)-C(19) 1.364(3) C(27)-H(27A) O(2)-C(20) 1.418(4) C(27)-H(27B) C(2)-C(3) 1.364(4) C(27)-H(27C) C(2)-H(2) C(28)-C(29) 1.512(5) N(2)-C(7) 1.415(3) C(28)-C(30) 1.531(4) C(3)-C(4) 1.378(4) C(28)-H(28)
39 C(29)-H(29A) C(29)-H(29B) C(29)-H(29C) C(30)-H(31A) C(30)-H(31B) C(30)-H(31C) O(1)-Ru(1)-N(3) 87.61(6) O(1)-Ru(1)-C(25) (8) N(3)-Ru(1)-C(25) 95.99(8) O(1)-Ru(1)-C(26) (8) N(3)-Ru(1)-C(26) 93.71(8) C(25)-Ru(1)-C(26) 38.27(9) O(1)-Ru(1)-C(22) (8) N(3)-Ru(1)-C(22) (8) C(25)-Ru(1)-C(22) 80.26(9) C(26)-Ru(1)-C(22) 67.32(9) O(1)-Ru(1)-C(24) 87.96(7) N(3)-Ru(1)-C(24) (8) C(25)-Ru(1)-C(24) 37.77(9) C(26)-Ru(1)-C(24) 68.74(9) C(22)-Ru(1)-C(24) 68.48(9) O(1)-Ru(1)-C(23) 90.07(7) N(3)-Ru(1)-C(23) (8) C(25)-Ru(1)-C(23) 67.78(9) C(26)-Ru(1)-C(23) 79.92(9) C(22)-Ru(1)-C(23) 37.32(9) C(24)-Ru(1)-C(23) 38.08(9) O(1)-Ru(1)-C(21) (8) N(3)-Ru(1)-C(21) (8) C(25)-Ru(1)-C(21) 68.62(9) C(26)-Ru(1)-C(21) 37.40(9) C(22)-Ru(1)-C(21) 37.67(9) C(24)-Ru(1)-C(21) 81.70(8) C(23)-Ru(1)-C(21) 67.99(9) O(1)-Ru(1)-Cl(1) 86.67(4) N(3)-Ru(1)-Cl(1) 85.14(5) C(25)-Ru(1)-Cl(1) (7) C(26)-Ru(1)-Cl(1) (7) C(22)-Ru(1)-Cl(1) 89.30(6) C(24)-Ru(1)-Cl(1) (6) C(23)-Ru(1)-Cl(1) (6) C(21)-Ru(1)-Cl(1) 91.66(6) C(13)-N(3)-C(14) (17) C(13)-N(3)-Ru(1) (13) C(14)-N(3)-Ru(1) (13) C(10)-O(1)-Ru(1) (13) C(26)-C(21)-C(22) 117.3(2) C(26)-C(21)-C(27) 121.3(3) C(22)-C(21)-C(27) 121.4(3) C(26)-C(21)-Ru(1) 69.64(12) C(22)-C(21)-Ru(1) 69.96(12) C(27)-C(21)-Ru(1) (17) C(23)-C(22)-C(21) 121.6(2) C(23)-C(22)-Ru(1) 71.42(12) C(21)-C(22)-Ru(1) 72.36(12) C(23)-C(22)-H(22) C(21)-C(22)-H(22) Ru(1)-C(22)-H(22) C(22)-C(23)-C(24) 121.0(2) C(22)-C(23)-Ru(1) 71.26(13) C(24)-C(23)-Ru(1) 70.91(12) C(22)-C(23)-H(23) C(24)-C(23)-H(23) Ru(1)-C(23)-H(23) C(25)-C(24)-C(23) 117.8(2) C(25)-C(24)-C(28) 123.1(2) C(23)-C(24)-C(28) 119.1(2) C(25)-C(24)-Ru(1) 70.44(12) C(23)-C(24)-Ru(1) 71.01(12) C(28)-C(24)-Ru(1) (16) C(24)-C(25)-C(26) 120.6(2) C(24)-C(25)-Ru(1) 71.79(12) C(26)-C(25)-Ru(1) 71.07(12) C(24)-C(25)-H(25) 119.7
40 C(26)-C(25)-H(25) Ru(1)-C(25)-H(25) C(21)-C(26)-C(25) 121.6(2) C(21)-C(26)-Ru(1) 72.95(12) C(25)-C(26)-Ru(1) 70.66(12) C(21)-C(26)-H(26) C(25)-C(26)-H(26) Ru(1)-C(26)-H(26) C(6)-C(1)-C(2) 120.0(3) C(6)-C(1)-H(1) C(2)-C(1)-H(1) N(2)-N(1)-C(6) (18) C(19)-O(2)-C(20) 118.3(3) C(3)-C(2)-C(1) 120.2(3) C(3)-C(2)-H(2) C(1)-C(2)-H(2) N(1)-N(2)-C(7) (18) C(2)-C(3)-C(4) 120.1(2) C(2)-C(3)-H(3) C(4)-C(3)-H(3) C(3)-C(4)-C(5) 120.5(3) C(3)-C(4)-H(4) C(5)-C(4)-H(4) C(4)-C(5)-C(6) 119.4(2) C(4)-C(5)-H(5) C(6)-C(5)-H(5) C(1)-C(6)-C(5) 119.8(2) C(1)-C(6)-N(1) 116.3(2) C(5)-C(6)-N(1) 123.8(2) C(12)-C(7)-C(8) (18) C(12)-C(7)-N(2) (19) C(8)-C(7)-N(2) (19) C(9)-C(8)-C(7) (19) C(9)-C(8)-H(8) C(7)-C(8)-H(8) C(8)-C(9)-C(10) (19) C(8)-C(9)-H(9) C(10)-C(9)-H(9) O(1)-C(10)-C(11) (17) O(1)-C(10)-C(9) (17) C(11)-C(10)-C(9) (17) C(12)-C(11)-C(10) (18) C(12)-C(11)-C(13) (18) C(10)-C(11)-C(13) (17) C(7)-C(12)-C(11) (19) C(7)-C(12)-H(12) C(11)-C(12)-H(12) N(3)-C(13)-C(11) (18) N(3)-C(13)-H(13) C(11)-C(13)-H(13) C(15)-C(14)-C(19) 120.6(2) C(15)-C(14)-N(3) 119.4(2) C(19)-C(14)-N(3) 119.9(2) C(14)-C(15)-C(16) 119.8(3) C(14)-C(15)-H(15) C(16)-C(15)-H(15) C(17)-C(16)-C(15) 119.8(3) C(17)-C(16)-H(16) C(15)-C(16)-H(16) C(16)-C(17)-C(18) 121.4(3) C(16)-C(17)-H(17) C(18)-C(17)-H(17) C(17)-C(18)-C(19) 120.0(3) C(17)-C(18)-H(18) C(19)-C(18)-H(18) O(2)-C(19)-C(14) 115.7(2) O(2)-C(19)-C(18) 125.8(3) C(14)-C(19)-C(18) 118.4(3) O(2)-C(20)-H(20A) O(2)-C(20)-H(20B) H(20A)-C(20)-H(20B) O(2)-C(20)-H(20C) H(20A)-C(20)-H(20C) H(20B)-C(20)-H(20C) C(21)-C(27)-H(27A) C(21)-C(27)-H(27B) 109.5
41 H(27A)-C(27)-H(27B) C(21)-C(27)-H(27C) H(27A)-C(27)-H(27C) H(27B)-C(27)-H(27C) C(24)-C(28)-C(29) 113.9(3) C(24)-C(28)-C(30) 109.3(2) C(29)-C(28)-C(30) 111.6(3) C(24)-C(28)-H(28) C(29)-C(28)-H(28) C(30)-C(28)-H(28) C(28)-C(29)-H(29A) C(28)-C(29)-H(29B) H(29A)-C(29)-H(29B) C(28)-C(29)-H(29C) H(29A)-C(29)-H(29C) H(29B)-C(29)-H(29C) C(28)-C(30)-H(31A) C(28)-C(30)-H(31B) H(31A)-C(30)-H(31B) C(28)-C(30)-H(31C) H(31A)-C(30)-H(31C) H(31B)-C(30)-H(31C) 109.5
42 Table S10. Torsion angles [ ] for 9. C(26)-C(21)-C(22)-C(23) -1.1(3) C(27)-C(21)-C(22)-C(23) (2) Ru(1)-C(21)-C(22)-C(23) (18) C(26)-C(21)-C(22)-Ru(1) 52.82(17) C(27)-C(21)-C(22)-Ru(1) (2) C(21)-C(22)-C(23)-C(24) 1.7(3) Ru(1)-C(22)-C(23)-C(24) (18) C(21)-C(22)-C(23)-Ru(1) 54.37(18) C(22)-C(23)-C(24)-C(25) -1.6(3) Ru(1)-C(23)-C(24)-C(25) (17) C(22)-C(23)-C(24)-C(28) 176.2(2) Ru(1)-C(23)-C(24)-C(28) 123.5(2) C(22)-C(23)-C(24)-Ru(1) 52.79(18) C(23)-C(24)-C(25)-C(26) 1.0(3) C(28)-C(24)-C(25)-C(26) (2) Ru(1)-C(24)-C(25)-C(26) (18) C(23)-C(24)-C(25)-Ru(1) 54.69(17) C(28)-C(24)-C(25)-Ru(1) (2) C(22)-C(21)-C(26)-C(25) 0.5(3) C(27)-C(21)-C(26)-C(25) 177.5(2) Ru(1)-C(21)-C(26)-C(25) 53.45(18) C(22)-C(21)-C(26)-Ru(1) (17) C(27)-C(21)-C(26)-Ru(1) 124.0(2) C(24)-C(25)-C(26)-C(21) -0.4(3) Ru(1)-C(25)-C(26)-C(21) (19) C(24)-C(25)-C(26)-Ru(1) 54.05(18) C(6)-C(1)-C(2)-C(3) 0.9(4) C(6)-N(1)-N(2)-C(7) (18) C(1)-C(2)-C(3)-C(4) -0.1(4) C(2)-C(3)-C(4)-C(5) -0.3(4) C(3)-C(4)-C(5)-C(6) 0.0(4) C(2)-C(1)-C(6)-C(5) -1.2(4) C(2)-C(1)-C(6)-N(1) (2) C(4)-C(5)-C(6)-C(1) 0.8(4) C(4)-C(5)-C(6)-N(1) 178.6(2)
43 N(2)-N(1)-C(6)-C(1) (2) N(2)-N(1)-C(6)-C(5) 10.2(3) N(1)-N(2)-C(7)-C(12) 171.5(2) N(1)-N(2)-C(7)-C(8) -7.4(3) C(12)-C(7)-C(8)-C(9) -1.3(3) N(2)-C(7)-C(8)-C(9) 177.5(2) C(7)-C(8)-C(9)-C(10) -1.4(3) Ru(1)-O(1)-C(10)-C(11) -7.2(3) Ru(1)-O(1)-C(10)-C(9) (14) C(8)-C(9)-C(10)-O(1) (19) C(8)-C(9)-C(10)-C(11) 2.7(3) O(1)-C(10)-C(11)-C(12) (19) C(9)-C(10)-C(11)-C(12) -1.3(3) O(1)-C(10)-C(11)-C(13) -4.0(3) C(9)-C(10)-C(11)-C(13) (19) C(8)-C(7)-C(12)-C(11) 2.7(3) N(2)-C(7)-C(12)-C(11) (2) C(10)-C(11)-C(12)-C(7) -1.4(3) C(13)-C(11)-C(12)-C(7) (2) C(14)-N(3)-C(13)-C(11) (2) Ru(1)-N(3)-C(13)-C(11) 1.0(3) C(12)-C(11)-C(13)-N(3) (2) C(10)-C(11)-C(13)-N(3) 7.2(3) C(13)-N(3)-C(14)-C(15) (3) Ru(1)-N(3)-C(14)-C(15) 74.9(2) C(13)-N(3)-C(14)-C(19) 77.3(3) Ru(1)-N(3)-C(14)-C(19) (2) C(19)-C(14)-C(15)-C(16) 1.1(4) N(3)-C(14)-C(15)-C(16) (3) C(14)-C(15)-C(16)-C(17) 0.4(5) C(15)-C(16)-C(17)-C(18) -1.3(6) C(16)-C(17)-C(18)-C(19) 0.8(6) C(20)-O(2)-C(19)-C(14) (3) C(20)-O(2)-C(19)-C(18) 9.9(5) C(15)-C(14)-C(19)-O(2) (2) N(3)-C(14)-C(19)-O(2) -3.6(3) C(15)-C(14)-C(19)-C(18) -1.6(4) N(3)-C(14)-C(19)-C(18) 174.4(2)
44 C(17)-C(18)-C(19)-O(2) 178.4(3) C(17)-C(18)-C(19)-C(14) 0.6(5) C(25)-C(24)-C(28)-C(29) 28.5(4) C(23)-C(24)-C(28)-C(29) (3) Ru(1)-C(24)-C(28)-C(29) -61.5(3) C(25)-C(24)-C(28)-C(30) -97.1(3) C(23)-C(24)-C(28)-C(30) 85.2(3) Ru(1)-C(24)-C(28)-C(30) 172.9(2)
45 Table S11. Hydrogen bonds for 9 [Å and ] D-H...A d(d-h) d(h...a) d(d...a) <(DHA) C(8)-H(8)...Cl(1)# (2) C(3)-H(3)...Cl(1)# (2) Symmetry transformations used to generate equivalent atoms: #1 -x,-y+1,-z+1 #2 -x,-y+2,-z+1
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