Supplementary Information
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- Opal McCormick
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1 Anticancer, biophysical and computational investigations of half-sandwich ruthenium(ii) thiosemicarbazone complexes: The Supplementary Information
2 Figure S1. UV-Vis spectra of 1, 2, and 3 as a function of time.
3 Figure S2. High resolution mass spectra of the complexes (1, 2 and 3b from top to bottom)
4 Figure S3. Tautomerisation and deprotonation of the [(L)Ru(dmabTSC)Cl] 2+ cation (where L = ( 6 -C 6H 6) 1, ( 6 -p-cymene) 2, and ([9]aneS 3) 3) Table of geometrical parameters in structures of true Ru2S2 dimers. Ru a b S S Ru Refcode, CCDC Geometrical parameters of the dimer: distance (Å), or angle ( o ) a b S-S Ru-Ru Ru-S-Ru S-Ru-S Comment NASXOW practically planar asymmetric rhomb NASXIQ practically planar asymmetric rhomb HUKNEG practically planar Refs Ref a asymmetric rhomb n/a Planar asymmetric rhomb This work Ref. a Henderson, W., Nicholson, B.K., Dinger, M.B. and Bennett, R.L. (2002) Inorg.Chim.Acta, 338,
5 A B Figure S4. (A) Cyclic voltammograms of complexes 1, 2, and 3; (B) Cyclic voltammogram of 1 as a function of scan rate
6 Figure S5. Proposal for how the dimeric complex could have formed. Figure S6. Three orthogonal projections of Ru-p-cymene fragment in which two positional disorder has been successfully resolved and modeled. Upper top view, down two 90-degrees apart side views. An ORTEP drawing showing 50% thermal ellipsoids probability level.
7 1H NMR and 13 C NMR of 1 in DMSO-d 6 1H NMR and 13 C NMR spectrum of 2 in DMSO-d 6
8 0.40 FAB_ Chemical Shift (ppm) 1H NMR and 13 C NMR spectrum of 3 in DMSO-d 6
9 View of complex 1 and 1-aq docked with DNA and topo II
10 View of complex 2 and 2-aq docked with DNA and topo II
11 View of complex 2 and 2-aq docked with DNA and topo II
12 Ru-dimer crystal: step-by-step data processing. 1) Reflections harvesting for unit cell determination and indexing 2) Cell refinement and histograms viewing.
13 3) Unit cell determined, crystal mozaicity obtained! 4) Analysis of harvested 702 reflections using the RLAT viewer: reciprocal lattice along a*:
14 RLAT along b*: RLAT along c*:
15 All clearly evidence a SINGLE DOMAIN in the crystalline specimen. 5) Results of integration of full-sphere data set: single spot correlation profile, high, over 65% correlation coefficient.
16
17 Q-peaks that correspond to some residual electron density, most likely from the solvent, that was very difficult to model Figure. S6
18 checkcif/platon (full publication check) Structure factors have been supplied for datablock(s) I THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDURE FOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCED CRYSTALLOGRAPHIC REFEREE. No syntax errors found. CIF dictionary Please wait while processing... Structure factor report Datablock: I Interpreting this report NG_FB_297_3 Bond precision: C-C = A Wavelength= Cell: a=14.140(2) b=32.808(5) c= (18) alpha=90 beta= (2) gamma=90 Temperature: 296 K Calculated Reported Volume (13) (13) Space group C 2/m C 2/m Hall group -C 2y -C 2y Moiety formula C40 H54 N8 Ru2 S2, 2(F6 P) C40 H54 N8 Ru2 S2, 2(P F6) Sum formula C40 H54 F12 N8 P2 Ru2 S2 C40 H54 F12 N8 P2 Ru2 S2 Mr Dx,g cm Z 4 4 Mu (mm-1) F F000' h,k,lmax 18,42,16 18,42,16 Nref Tmin,Tmax 0.810, ,0.960 Tmin' Correction method= NUMERICAL Data completeness= Theta(max)= R(reflections)= ( 3864) wr2(reflections)= ( 5946) S = Npar= Npar = 331 The following ALERTS were generated. Each ALERT has the format test-name_alert_alert-type_alert-level. Click on the hyperlinks for more details of the test. Alert level A SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20 Absolute value of the parameter shift to su ratio given Additional refinement cycles may be required. PLAT080_ALERT_2_A Maximum Shift/Error PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of. 311 Ang3
19 Alert level B Crystal system given = monoclinic PLAT722_ALERT_1_B Angle Calc 91.00, Rep Dev Degree C19A -C18A -H18A # 171 And 4 other PLAT722 Alerts Less... PLAT722_ALERT_1_B Angle Calc 91.00, Rep Dev Degree C15 -C18A -H18A # 172 PLAT722_ALERT_1_B Angle Calc , Rep Dev Degree C18A -C20A -H20E # 174 PLAT722_ALERT_1_B Angle Calc , Rep Dev Degree C18A -C19A -H19D # 179 PLAT722_ALERT_1_B Angle Calc , Rep Dev Degree C18A -C19A -H19E # 180 PLAT971_ALERT_2_B Check Calcd Residual Density 0.16A From P ea-3 Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = Test value = DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given PLAT084_ALERT_3_C High wr2 Value (i.e. > 0.25) Why? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density Why? PLAT097_ALERT_2_C Large Reported Max. (Positive) Residual Density 3.49 ea-3 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) Range 5.2 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) Ratio PLAT234_ALERT_4_C Large Hirshfeld Difference C15 -- C Ang. PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for... C7 Check And 2 other PLAT241 Alerts Less... PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for... C16 Check PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for... C17 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for... Ru1 Check And 3 other PLAT242 Alerts More... PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds Ang. PLAT413_ALERT_2_C Short Inter XH3.. XHn H7.. H20D Ang. PLAT420_ALERT_2_C D-H Without Acceptor N1 - H1A... Please Check PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label... C2_A N3 C2_A C3_A C4_A PLAT721_ALERT_1_C Bond Calc , Rep Dev Ang. C19 -H19B # 44
20 PLAT721_ALERT_1_C Bond Calc , Rep Dev Ang. C20A -H20D # 73 PLAT722_ALERT_1_C Angle Calc 91.00, Rep Dev Degree C20A -C18A -H18A # 170 And 4 other PLAT722 Alerts Less... PLAT722_ALERT_1_C Angle Calc , Rep Dev Degree C18A -C20A -H20D # 173 PLAT722_ALERT_1_C Angle Calc , Rep Dev Degree H20E -C20A -H20F # 178 PLAT722_ALERT_1_C Angle Calc , Rep Dev Degree H19D -C19A -H19E # 181 PLAT722_ALERT_1_C Angle Calc , Rep Dev Degree C18A -C19A -H19F # 182 PLAT905_ALERT_3_C Negative K value in the Analysis of Variance Why? PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= Why? PLAT973_ALERT_2_C Check Calcd Positive Residual Density on Ru ea-3 Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 18 Note PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-h Atoms... 9 Why? PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms... 2 Why? PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large Why? PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large Why? PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of P1 Check PLAT301_ALERT_3_G Main Residue Disorder... Percentage = 12 Note PLAT302_ALERT_4_G Anion/Solvent Disorder... Percentage = 33 Note PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms...! Info PLAT860_ALERT_3_G Number of Least-Squares Restraints Note PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= Note 3 ALERT level A = Most likely a serious problem - resolve or explain 6 ALERT level B = A potentially serious problem, consider carefully 30 ALERT level C = Check. Ensure it is not caused by an omission or oversight 12 ALERT level G = General information/check it is not something unexpected 15 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 22 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check
21 PLATON version of 05/02/2014; check.def file version of 05/02/2014 Datablock I - ellipsoid plot Download CIF editor (publcif) from the IUCr Download CIF editor (encifer) from the CCDC Test a new CIF entry
22 Search of the CCDC for the fragment below resulted in 59 hits. H 3 C H 3 C CH CH 3 Ru S N Refcodes for Ru-sulfides in dimeric and polymeric complexes: RIMLAA, RIMNUW, WEKXOB, BEKYEW, COYQAI Refcodes for dinuclear Ru-complexes with S-bridging ligands: FILCAG, BACSUU, YASCEA, QOKBIB Refcodes for true dimers are: HAZKOK, HUKNEG, NASXIQ, NASXOW
23 Table S1. Atomic coordinates and equivalent isotropic atomic displacement parameters (Å 2 ) for 2. U(eq) is defined as one third of the trace of the orthogonalized U ij tensor. x/a y/b z/c U(eq) C (6) (2) (6) (18) C (6) (3) (7) (19) C (6) (2) (7) (18) C (8) (3) (8) 0.087(3) C (10) (3) (10) 0.108(4) C (9) (3) (13) 0.105(4) C (14) (3) (13) 0.122(5) C (9) (3) (9) 0.091(3) C (9) (5) (13) 0.139(5) C (7) (3) (9) 0.090(3) C (8) (3) (8) 0.087(3) C (10) (3) (9) 0.092(3) C (8) (4) (11) 0.095(3) C (9) (3) (10) 0.105(4) C (12) (3) (8) 0.100(4) C (16) (6) 0.303(2) 0.110(8) C (2) (10) 0.222(4) 0.22(3) C (16) (6) 0.307(2) 0.109(8) P (10) (11) 0.182(3) F (3) (19) 0.305(15) F (2) (2) 0.320(15) F (3) (2) 0.299(14) F (4) (5) 0.43(3) F (15) (3) (13) 0.242(7) P (7) (19) (7) 0.15 F (8) (3) (10) 0.15 F (9) (3) (7) 0.15 F (9) (2) (9) 0.15 F7A (8) (3) (10) 0.15 F8A (9) (2) (9) 0.15 F9A (8) (3) (7) 0.15 N (7) (3) (6) 0.095(3) N (6) (2) (5) (17) N (5) (2) (5) (15) N (13) (4) (14) 0.166(6) Ru (4) (2) (4) (3) S (15) (5) (16) (4) C18A 0.626(2) 0.864(2) 0.240(3) 0.119(19) C20A 0.609(7) 0.847(3) 0.344(5) 0.23(4)
24 C19A 0.538(4) 0.874(3) 0.115(4) 0.21(4) C (15) (5) (15) 0.199(9) C (3) (6) 0.328(2) 0.33(2) Table S2. Bond lengths (Å) for 2. C1-N (10) C1-N (10) C1-S (8) C2-N (10) C2-C (11) C2-H C3-C (11) C3-C (12) C4-C (14) C4-H C5-C (16) C5-H C6-N (15) C6-C (17) C7-C (14) C7-H C8-H C11-C (5) C11-H11A 0.96 C11-H11C 0.96 C11-H11B 0.96 C12-C (14) C12-C (15) C12-Ru (8) C13-C (15) C13-Ru (9) C13-H C14-C (16) C14-Ru (10) C14-H C15-C (18) C15-C18A 1.60(4) C15-C (3) C15-Ru (9) C16-C (19) C16-Ru (10) C16-H C17-Ru (9) C17-H C18-C (5) C18-C (5) C18-H C19-H19A C19-H19B C19-H19C C20-H20A 0.96 C20-H20B 0.96 C20-H20C 0.96 P1-F4 1.40(3) P1-F2 1.47(3) P1-F1 1.47(2) P1-F (11) P1-F (11) P1-F3 1.70(3) P2-F (4) P2-F (4) P2-F7A 1.596(4) P2-F (4) P2-F9A 1.606(4) P2-F8A 1.610(4) N1-H1A 0.86 N1-H1B 0.86 N2-N (8) N3-Ru (6) N4-C (5) N4-C (5) Ru1-S (18) Ru1-S (2) S1-Ru (2) C18A-C20A 1.561(7) C18A-C19A 1.562(7) C18A-H18A 0.98 C20A-H20D C20A-H20E
25 C20A-H20F C19A-H19D C19A-H19E C19A-H19F C9-H9A 0.96 C9-H9B 0.96 C9-H9C 0.96 C10-H10A 0.96 C10-H10B 0.96 C10-H10C 0.96 Table S3. Bond angles ( ) for 2. N2-C1-N (8) N2-C1-S (6) N1-C1-S (6) N3-C2-C (7) N3-C2-H C3-C2-H C4-C3-C (9) C4-C3-C (7) C8-C3-C (8) C5-C4-C (10) C5-C4-H C3-C4-H C4-C5-C (11) C4-C5-H C6-C5-H C5-C6-N (13) C5-C6-C (10) N4-C6-C (13) C8-C7-C (11) C8-C7-H C6-C7-H C7-C8-C (10) C7-C8-H C3-C8-H C12-C11-H11A C12-C11-H11C H11A-C11-H11C C12-C11-H11B H11A-C11-H11B H11C-C11-H11B C13-C12-C (10) C13-C12-C (11) C17-C12-C (12) C13-C12-Ru1 70.0(5) C17-C12-Ru1 71.7(5) C11-C12-Ru (8) C14-C13-C (10) C14-C13-Ru1 70.8(5) C12-C13-Ru1 73.8(5) C14-C13-H C12-C13-H Ru1-C13-H C13-C14-C (10) C13-C14-Ru1 72.8(6) C15-C14-Ru1 72.4(6) C13-C14-H C15-C14-H Ru1-C14-H C16-C15-C (10) C16-C15-C18A 103.(2) C14-C15-C18A 138.(2) C16-C15-C (13) C14-C15-C (13) C16-C15-Ru1 71.1(6) C14-C15-Ru1 70.0(6) C18A-C15-Ru (16) C18-C15-Ru (9) C15-C16-C (10) C15-C16-Ru1 71.9(6) C17-C16-Ru1 72.5(6) C15-C16-H C17-C16-H Ru1-C16-H C12-C17-C (11) C12-C17-Ru1 72.4(5) C16-C17-Ru1 69.3(6) C12-C17-H C16-C17-H Ru1-C17-H C20-C18-C (19) C20-C18-C (16) C19-C18-C (18) C20-C18-H C19-C18-H C15-C18-H C18-C19-H19A C18-C19-H19B H19A-C19-H19B 109.5
26 C18-C19-H19C H19A-C19-H19C H19B-C19-H19C C18-C20-H20A C18-C20-H20B H20A-C20-H20B C18-C20-H20C H20A-C20-H20C H20B-C20-H20C F4-P1-F2 168.(3) F4-P1-F1 101.(3) F2-P1-F1 91.6(16) F4-P1-F5 86.3(8) F2-P1-F5 93.9(8) F1-P1-F5 89.2(7) F4-P1-F5 86.3(8) F2-P1-F5 93.9(8) F1-P1-F5 89.2(7) F5-P1-F (17) F4-P1-F3 84.(2) F2-P1-F3 83.4(19) F1-P1-F3 175.(2) F5-P1-F3 91.2(7) F5-P1-F3 91.2(7) F9-P2-F8 90.8(3) F9-P2-F7A 90.6(3) F8-P2-F7A 90.5(3) F9-P2-F7 90.7(3) F8-P2-F7 89.9(3) F7A-P2-F (4) F9-P2-F9A 90.0(3) F8-P2-F9A 179.1(4) F7A-P2-F9A 89.8(3) F7-P2-F9A 89.8(3) F9-P2-F8A 179.1(4) F8-P2-F8A 90.0(3) F7A-P2-F8A 89.7(3) F7-P2-F8A 89.1(3) F9A-P2-F8A 89.2(3) C1-N1-H1A C1-N1-H1B H1A-N1-H1B C1-N2-N (7) C2-N3-N (7) C2-N3-Ru (5) N2-N3-Ru (5) C6-N4-C (16) C6-N4-C (13) C10-N4-C (16) N3-Ru1-C (4) N3-Ru1-C (3) C14-Ru1-C (4) N3-Ru1-C (3) C14-Ru1-C (4) C16-Ru1-C (4) N3-Ru1-C (4) C14-Ru1-C (4) C16-Ru1-C (5) C13-Ru1-C (4) N3-Ru1-C (3) C14-Ru1-C (4) C16-Ru1-C (5) C13-Ru1-C (4) C15-Ru1-C (5) N3-Ru1-C (4) C14-Ru1-C (4) C16-Ru1-C (4) C13-Ru1-C (4) C15-Ru1-C (4) C17-Ru1-C (4) N3-Ru1-S (16) C14-Ru1-S1 93.3(3) C16-Ru1-S (4) C13-Ru1-S (3) C15-Ru1-S1 99.5(3) C17-Ru1-S (4) C12-Ru1-S (3) N3-Ru1-S (18) C14-Ru1-S (3) C16-Ru1-S (4) C13-Ru1-S1 92.2(3) C15-Ru1-S (3) C17-Ru1-S (4) C12-Ru1-S1 89.0(3) S1-Ru1-S (7) C1-S1-Ru1 97.0(2) C1-S1-Ru (3) Ru1-S1-Ru (7) C20A-C18A-C19A 126.(5) C20A-C18A-C (4) C19A-C18A-C (3) C20A-C18A-H18A 89.0 C19A-C18A-H18A 88.4 C15-C18A-H18A 88.8 C18A-C20A-H20D C18A-C20A-H20E 107.6
27 H20D-C20A-H20E C18A-C20A-H20F H20D-C20A-H20F H20E-C20A-H20F C18A-C19A-H19D C18A-C19A-H19E H19D-C19A-H19E C18A-C19A-H19F H19D-C19A-H19F H19E-C19A-H19F N4-C9-H9A N4-C9-H9B H9A-C9-H9B N4-C9-H9C H9A-C9-H9C H9B-C9-H9C N4-C10-H10A N4-C10-H10B H10A-C10-H10B N4-C10-H10C H10A-C10-H10C H10B-C10-H10C Table S4. Torsion angles ( ) for 2. N3-C2_a-C3_a-C4_a 162.2(9) N3-C2-C3-C8-21.3(15) C8-C3-C4-C5 3.7(15) C2-C3-C4-C (10) C3-C4-C5-C6-2.9(19) C4-C5-C6-N (13) C4-C5-C6-C7 1.(2) C5-C6-C7-C8 1.(2) N4-C6-C7-C (14) C6-C7-C8-C3 0.(2) C4-C3-C8-C7-2.4(16) C2-C3-C8-C (11) C17-C12-C13-C14 0.2(14) C11-C12-C13-C (10) Ru1-C12-C13-C (8) C17-C12-C13-Ru1 53.8(8) C11-C12-C13-Ru (10) C12-C13-C14-C15-1.8(14) Ru1-C13-C14-C (8) C12-C13-C14-Ru1 54.9(9) C13-C14-C15-C16 2.7(14) Ru1-C14-C15-C (8) C13-C14-C15-C18A -169.(2) Ru1-C14-C15-C18A 134.(2) C13-C14-C15-C (10) Ru1-C14-C15-C (9) C13-C14-C15-Ru1 56.9(8) C14-C15-C16-C17-2.1(15) C18A-C15-C16-C (16) C18-C15-C16-C (12) Ru1-C15-C16-C (8) C14-C15-C16-Ru1 53.7(8) C18A-C15-C16-Ru (15) C18-C15-C16-Ru (14) C13-C12-C17-C16 0.4(14) C11-C12-C17-C (10) Ru1-C12-C17-C (8) C13-C12-C17-Ru1-53.0(8) C11-C12-C17-Ru (9) C15-C16-C17-C12 0.6(14) Ru1-C16-C17-C (8) C15-C16-C17-Ru1 55.5(9) C16-C15-C18-C20 27.(2) C14-C15-C18-C (15) C18A-C15-C18-C20 50.(3) Ru1-C15-C18-C20-69.(2) C16-C15-C18-C19-98.(2) C14-C15-C18-C19 87.(2) C18A-C15-C18-C19-75.(4) Ru1-C15-C18-C (2) N1-C1-N2-N (7) S1-C1-N2-N3 3.0(10) C3-C2-N3-N2-1.5(12) C3-C2-N3-Ru (7) C1-N2-N3-C (7) C1-N2-N3-Ru1-14.0(9) C5-C6-N4-C (2) C7-C6-N4-C10-6.(3) C5-C6-N4-C9-4.(2) C7-C6-N4-C (16) N2-C1-S1-Ru1 6.7(7) N1-C1-S1-Ru (6)
28 N2-C1-S1-Ru1-95.0(7) N1-C1-S1-Ru1 84.1(7) C16-C15-C18A-C20A 114.(7) C14-C15-C18A-C20A -73.(7) C18-C15-C18A-C20A -49.(5) Ru1-C15-C18A-C20A 37.(9) C16-C15-C18A-C19A -69.(5) C14-C15-C18A-C19A 104.(5) C18-C15-C18A-C19A 129.(7) Ru1-C15-C18A-C19A -145.(4) Table S5. Anisotropic atomic displacement parameters (Å 2 ) for 2. The anisotropic atomic displacement factor exponent takes the form: -2π 2 [ h 2 a *2 U h k a * b * U12 ] U11 U22 U33 U23 U13 U12 C (4) 0.075(5) 0.055(4) (4) 0.029(3) (4) C (5) 0.080(5) 0.050(4) (4) 0.030(3) (4) C (4) 0.071(5) 0.059(4) (4) 0.031(4) (4) C (7) 0.080(6) 0.062(5) (4) 0.019(5) (5) C (9) 0.091(8) 0.076(7) (6) 0.006(6) (6) C (8) 0.071(6) 0.146(11) (7) 0.066(8) (6) C (15) 0.082(8) 0.134(11) 0.022(7) 0.130(12) 0.009(8) C (9) 0.074(6) 0.087(6) 0.009(5) 0.076(7) 0.011(6) C (8) 0.176(9) 0.140(8) 0.037(7) 0.088(7) (7) C (7) 0.102(7) 0.077(6) 0.036(6) 0.053(5) 0.004(6) C (7) 0.080(6) 0.069(5) 0.016(5) 0.027(5) (5) C (8) 0.078(6) 0.079(6) 0.015(5) 0.043(6) 0.026(6) C (6) 0.109(8) 0.103(8) 0.040(7) 0.038(6) 0.017(6) C (7) 0.097(8) 0.080(7) 0.023(6) (6) (6) C (11) 0.091(7) 0.043(4) 0.013(4) 0.023(6) (7) C (14) 0.128(17) 0.100(17) 0.030(13) 0.017(12) 0.023(12) C (2) 0.18(3) 0.38(7) 0.12(4) 0.12(3) 0.05(2) C (11) 0.16(2) 0.102(14) 0.014(14) 0.048(11) (11) P (10) 0.109(5) 0.249(11) (9) 0 F1 0.52(5) 0.20(2) 0.166(16) (2) 0 F2 0.18(2) 0.50(5) 0.24(2) (17) 0 F3 0.48(5) 0.195(19) 0.24(2) (3) 0 F4 0.45(5) 0.39(5) 0.71(8) (6) 0 F5 0.38(2) 0.112(7) 0.257(14) (8) 0.159(14) 0.021(10) N (7) 0.106(6) 0.069(4) (4) 0.063(5) (5) N (4) 0.075(4) 0.056(3) (3) 0.042(3) (3) N (4) 0.074(4) 0.047(3) 0.002(3) 0.036(3) (3) N (15) 0.076(7) 0.235(17) (9) 0.133(14) (8) Ru (4) (4) (3) (2) (3) (3) S (10) (10) (9) (7) (8) (8)
29 C18A 0.040(15) 0.18(5) 0.12(3) 0.03(3) 0.020(19) 0.00(2) C20A 0.21(5) 0.24(5) 0.22(6) -0.01(3) 0.08(4) 0.05(3) C19A 0.14(4) 0.34(10) 0.08(3) 0.04(4) -0.02(3) -0.06(5) C (18) 0.089(10) 0.28(3) (13) 0.065(18) (10) C (6) 0.097(13) 0.44(5) 0.04(2) 0.42(5) 0.01(2) Table S6. Hydrogen atomic coordinates and isotropic atomic displacement parameters (Å 2 ) for 2. x/a y/b z/c U(eq) H H H H H H11A H11C H11B H H H H H H19A H19B H19C H20A H20B H20C H1A H1B H18A H20D H20E H20F H19D H19E H19F H9A H9B H9C H10A
30 H10B H10C
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