Supporting Information. Table of Contents

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1 Supporting Information Selective Anion Exchange and Tunable Luminescent Behaviors of Metal-Organic Framework Based Supramolecular Isomers Biplab Manna, Shweta Singh, Avishek Karmakar, Aamod V.Desai and Sujit K.Ghosh* Indian Institute of Science Education and Research (IISER), Pashan, Pune, Maharashtra , India Fax: Tel: Table of Contents Experimental section Fig. S1-13: Crystal Structures Fig. S14-18: PXRD data Fig.S19-23: Infrared spectroscopy Fig. S24-25: TGA data Fig. S26-33: SEM images Fig.S34-41: UV spectra at RT Fig.S42-43: Diffused reflectance spectra at RT Fig.S44-45: Solid state photoluminescence spectra at RT Crystallographic data References S2-S4 S5-S11 S11-S13 S14-S16 S17 S18-S21 S22-S25 S26 S27 S28-S55 S56 S1

2 Experimental Section: Materials: All the reagents and solvents were commercially available and used without further purification. Note: Perchlorate salts are hazardous and potentially explosives in nature. Proper precautions have been taken care during handling those salts throughout all the experiments. Synthesis of Compound 1(1 ClO 4 ): DCM solution of the ligand (21 mg, 1mL) was taken into a glass tube onto which was poured toluene (1 ml) above which was layered methanolic solution of Cd(ClO 4 ) 2 (31 mg, 1mL). Block Shaped yellow crystals suitable for X-ray studies were obtained after 15 days in 70 % yield. We were unable to locate one highly disordered guest molecule crystallographically. From the SQUEEZE function of platon and CHN analysis the formula of compound 1 ClO4 as [{Cd(L) 2 (ClO 4 ) 2 }.(Toluene).(MeOH)] n. Elemental analysis(%) calcd for [{Cd(L) 2 (ClO 4 ) 2 }.(Toluene).(MeOH)] : C 44.86, H 3.76, N Found: C 44.21, H 3.92, N Compound 1.FT-IR(KBr pellet, cm -1 ): FT-IR (KBr pellet, cm -1 ): (m), (w), (s), (m), (m), (w), (s), (s), (m), (m), (m), (m), (m). Synthesis of Compound 2(2 ClO 4 ): DCM solution of the ligand (21 mg, 1mL) was taken into a glass tube onto which was poured mesitylene (1 ml) above which was layered methanolic solution of Cd(ClO) 4 (31 mg, 1mL). Block Shaped yellow crystals suitable for X- ray studies were obtained after 15 days in 75 % yield. We were unable to locate highly disordered guest molecules in the structure crystallographically. CHN and TGA analysis of compound 2 ClO4 also indicates presence of 3 mesitylene molecules in its formula unit which are highly disordered. From the SQUEEZE function of platon, CHN and TGA analysis the formula of compound 2 ClO4 as [{Cd 2 (L) 4 (ClO 4 ) 4 }.3(mesitylene)] n. S2

3 Elemental analysis (%) calcd for [{Cd 2 (L) 4 (ClO 4 ) 4 }.3(mesitylene)]: C 49.38, H 4.14, N Found: C 49.20, H 3.95, N FT-IR (KBr pellet, cm -1 ): (m), (w), (w), (s), (w), (m), (m), (m), (s), (m), (m), (m), (m). Anion exchange study: Single crystals of compounds 1 and 2 were separately dipped in methanolic solutions (1 mmol/10 ml MeOH) of NaN 3, KSCN and NaN(CN) 2 for about 6 days at RT which yielded the anion exchanged product. The products were characterized by FT-IR, PXRD, diffused reflectance spectra, solid- state emission spectra and SEM analysis. UV-Visible spectrophotometry: During the course of anion exchange supernatant liquid of a particular aliquot was pipette out and monitored by UV-vis spectroscopy. Anion selectivity study. Separation of N 3 and SCN : Single crystals of compound 1 and 2 were separately dipped in methanolic solution (10 ml) of equimolar NaN 3 (1 mmol) and KSCN (1 mmol) for about 6 days at RT giving rise to the anion exchange product, characterized by FT-IR spectra and PXRD. Separation of SCN and N(CN) 2 : Single crystals of compound 1 and 2 were separately dipped in methanolic solution (10 ml) of equimolar KSCN(1 mmol) and NaN(CN) 2 (1 mmol) for about 6 days at RT giving rise to the anion exchange product, characterized by FT-IR spectra and PXRD. Separation of N(CN) 2 and N 3 : Single crystals of compound 1 and 2 were separately dipped in methanolic solution (10 ml) of equimolar NaN(CN) 2 (1 mmol) and NaN 3 (1 mmol) for about 6 days at RT giving rise to the anion exchange product, characterized by FT-IR spectra and PXRD. S3

4 Physical measurements: Powder X-ray diffraction (PXRD) patterns were measured on Bruker D8 Advanced X-Ray diffractometer at room temperature using Cu-Kα radiation (λ= Å) with a scan speed of 0.5 min 1 and a step size of 0.01 in 2 theta. Thermogravimetric analysis was recorded on Perkin-Elmer STA 6000, TGA analyser under N 2 atmosphere with heating rate of 10 C/min. The IR-spectra were recorded on a Thermoscientific Nicolet-6700 FT-IR spectrometer. FT-IR spectra were recorded on NICOLET 6700 FT-IR Spectrophotometer using KBr Pellets. The solid state fluoroscence spectra recorded on Fluorolog 3. X-ray Structural Studies: Single-crystal X-ray data of compound 1 ClO 4 and compound 2 ClO 4 were collected at 150 K on a Bruker KAPPA APEX II CCD Duo diffractometer (operated at 1500 W power: 50 kv, 30 ma) using graphite-monochromated Mo K radiation (λ = Å). Crystal was on nylon CryoLoops (Hampton Research) with Paraton-N (Hampton Research). The data integration and reduction were processed with SAINT 1 software. A multi-scan absorption correction was applied to the collected reflections. The structure was solved by the direct method using SHELXTL 2 and was refined on F 2 by fullmatrix least-squares technique using the SHELXL-97 3 program package within the WINGX 4 programme. All non-hydrogen atoms were refined anisotropically. All hydrogen atoms were located in successive difference Fourier maps and they were treated as riding atoms using SHELXL default parameters. The structures were examined using the Adsym subroutine of PLATON 5 to assure that no additional symmetry could be applied to the models. S4

5 Figure S1: Coordination environment of compound 1 ClO 4 (Color code; Carbon: gray, oxygen: red, nitrogen: blue, chlorine: green, cadmium: cyan). Figure S2: Coordination environment of compound 2 ClO 4 (Color code; Carbon: gray, oxygen: red, nitrogen: blue, chlorine: green, cadmium: cyan). S5

6 Figure S3: Single net 2D packing of compound 1 ClO 4 (Color code; Carbon: gray, oxygen: red, nitrogen: blue, chlorine: green, cadmium: cyan polyhedral) Figure S4: Perspective view of overall packing of compound 1 ClO 4 taking similar nets with space filling view of free guests inside the pores (Color code; Carbon: gray, oxygen: red, nitrogen: blue, chlorine: green, cadmium: cyan polyhedral). S6

7 Figure S5: Perspective view of overall packing along a axis of compound 1 ClO 4 (Color code; Carbon: gray, oxygen: red, nitrogen: blue, chlorine: green, cadmium: cyan). (Metals shown in cyan CPK model) Figure S6: 2D non planar sheets of compound 1 ClO 4 showing similar nets (Color code; Carbon: gray, oxygen: red, nitrogen: blue, chlorine: green, cadmium: cyan polyhedral). S7

8 Figure S7: Single net 2D packing of compound 2 ClO 4 (Color code; Carbon: gray, oxygen: red, nitrogen: blue, chlorine: green, cadmium: cyan polyhedral) Figure S8: Perspective view of overall packing of compound 2 ClO 4 taking similar nets (Color code; Carbon: gray, oxygen: red, nitrogen: blue, chlorine: green, cadmium: cyan polyhedral). S8

9 Figure S9: Perspective view of overall packing along b axis of compound 2 ClO 4 (Color code; Carbon: gray, oxygen: red, nitrogen: blue, chlorine: green, cadmium: cyan). (Metals shown in cyan CPK model) Figure S10: 2D non planar sheets of compound 2 ClO 4 showing similar nets (Color code; Carbon: gray, oxygen: red, nitrogen: blue, chlorine: green, cadmium: cyan polyhedral). S9

10 Figure S11: Various non-covalent interactions between host framework and guests in 1 ClO 4 (Color code; Carbon: gray, oxygen: red, nitrogen: blue, chlorine: green, cadmium: dark orange, two types guests shown in two different colors). Figure S12: Various non-covalent interactions between cationic host framework and coordinated anions in 1 ClO 4 (Color code; Carbon: gray, oxygen: red, nitrogen: blue, chlorine: green, cadmium: dark orange). S10

11 Figure S13: Various non-covalent interactions between cationic host framework and coordinated anions in 2 ClO 4 (Color code; Carbon: gray, oxygen: red, nitrogen: blue, chlorine: green, cadmium: dark orange). Figure S14: Powder X-ray diffractions of compound 1 ClO 4 and 2 ClO 4. S11

12 Figure S15: PXRD diffraction patterns of compound 1 ClO 4 and anion exchanged compounds. Figure S16: PXRD diffraction patterns of compound 2 ClO 4 and anion exchanged compounds. S12

13 Figure S17: PXRD patterns of various anion exchange solids of 1 ClO 4 after binary anion exchange. Figure S18: PXRD patterns of various anion exchange solids of 2 ClO 4 after binary anion exchange. S13

14 Figure S19: FT-IR spectra of compound 1 ClO 4 and its different anion exchanged compounds. Figure S20: FT-IR spectra of compound 2 ClO 4 and its different anion exchanged compounds. S14

15 Figure S21: FT-IR spectra of different binary mixtures of compound 1 ClO 4. Figure S22: FT-IR spectra of different binary mixtures of compound 2 ClO 4. S15

16 Figure S23: Comparative FT-IR spectra of 1 SCN and 2 SCN after 48h of anion exchange showing diffusion of the corresponding anion in 2 ClO 4 is greater than in 1 ClO 4. S16

17 Figure S24: TGA plot of compound 1 ClO 4. Figure S25: TGA plot of compound 2 ClO 4. S17

18 Figure S26: SEM images of 1 ClO 4 at various magnifications. Figure S27: SEM images of 1 N 3 at various magnifications. S18

19 Figure S28: SEM images of 1 SCN at various magnifications. Figure S29: SEM images of 1 N(CN) 2 at various magnifications. S19

20 Figure S30: SEM images of 2 ClO 4. Figure S31: SEM images of 2 N 3 at various magnifications. S20

21 Figure S32: SEM images of 2 SCN at various magnifications. Figure S33: SEM images of 2 N(CN) 2 at various magnifications. S21

22 Figure S34: UV-vis spectra of ClO 4 solution in MeOH. Figure S35: UV-vis spectra of methanolic SCN solution during anion exchange with 1 ClO 4 and 2 ClO 4 separately after a certain time. S22

23 Figure S36: UV-vis spectra of methanolic N 3 solution during anion exchange with 1 ClO 4 and 2 ClO 4 separately after a certain time. Figure S37: UV-vis spectra of methanolic N(CN) 2 solution during anion exchange with 1 ClO 4 and 2 ClO 4 separately after a certain time. S23

24 Figure S38: UV-vis spectra of methanolic SCN solution during anion exchange with 1 ClO 4 at different time intervals. Figure S39: UV-vis spectra of methanolic N(CN) 2 solution during anion exchange with 1 ClO 4 at different time intervals. S24

25 Figure S40: UV-vis spectra of methanolic SCN solution during anion exchange with 2 ClO 4 at different time intervals. Figure S41: UV-vis spectra of methanolic N(CN) 2 solution during anion exchange with 2 ClO 4 at different time intervals. S25

26 FigureS42: Diffused reflectance spectra of compound 1 ClO 4 and its anion exchanged compounds. FigureS43: Diffused reflectance spectra of compound 2 ClO 4 and its anion exchanged compounds. S26

27 Figure S44: exchanged compounds at RT. Solid state luminescence spectra of compound 1 ClO 4 and its anion Figure S45: exchanged compounds at RT. Solid state luminescence spectra of compound 2 ClO 4 and its anion S27

28 Table 1. Crystal data and structure refinement for compound1. Identification code compound1 Empirical formula C31 H28 Cd Cl2 N8 O8 Formula weight Temperature 100(2) K Wavelength Å Crystal system Monoclinic Space group P 21/c Unit cell dimensions a = (11) Å b = (2) Å = (2). c = (13) Å Volume (6) Å 3 Z 4 Density (calculated) Mg/m 3 Absorption coefficient mm -1 F(000) 1664 Crystal size x x mm 3 Theta range for data collection to Index ranges -15<=h<=15, -30<=k<=30, -17<=l<=17 Reflections collected Independent reflections 8767 [R(int) = ] Completeness to theta = % Absorption correction Semi-empirical from equivalents Max. and min. transmission and Refinement method Full-matrix least-squares on F 2 Data / restraints / parameters 8767 / 0 / 452 Goodness-of-fit on F Final R indices [I>2sigma(I)] R1 = , wr2 = R indices (all data) R1 = , wr2 = Extinction coefficient n/a Largest diff. peak and hole and e.å -3 S28

29 Table 2. Atomic coordinates ( x 10 4 ) and equivalent isotropic displacement parameters (Å 2 x 10 3 ) for compound1. U(eq) is defined as one third of the trace of the orthogonalized U ij tensor. x y z U(eq) C(1) 5186(2) 6148(1) 5037(2) 18(1) C(2) 4463(2) 6299(1) 5670(2) 21(1) C(3) 3567(2) 6691(1) 5303(2) 23(1) C(4) 3430(2) 6907(1) 4310(2) 27(1) C(5) 4213(2) 6751(1) 3749(2) 24(1) C(6) 2790(2) 6874(1) 5954(2) 28(1) C(7) 557(3) 7764(1) 5908(3) 33(1) C(8) -277(2) 7987(1) 6469(2) 25(1) C(9) -289(2) 7805(1) 7460(2) 23(1) C(10) -1102(2) 8392(1) 5979(2) 25(1) C(11) -1902(2) 8602(1) 6498(2) 20(1) C(12) -1137(2) 8024(1) 7906(2) 20(1) C(13) 8828(2) 5842(1) 4785(2) 18(1) C(14) 9665(2) 5754(1) 5677(2) 18(1) C(15) 9588(2) 6062(1) 6558(2) 17(1) C(16) 8670(2) 6450(1) 6503(2) 18(1) C(17) 7882(2) 6520(1) 5576(2) 16(1) C(18) 10479(2) 5979(1) 7511(2) 20(1) C(19) 12354(2) 6432(1) 9126(2) 24(1) C(20) 13330(2) 6377(1) 10025(2) 22(1) C(21) 14341(2) 6675(1) 10039(2) 26(1) C(22) 15234(2) 6644(1) 10905(2) 24(1) C(23) 14209(2) 6008(1) 11694(2) 26(1) C(24) 13264(2) 6036(1) 10873(2) 27(1) C(25) 2629(3) 4880(2) 2776(3) 47(1) C(26) 2658(3) 5198(1) 3660(3) 40(1) C(27) 1735(3) 5562(1) 3713(2) 38(1) C(28) 814(3) 5606(2) 2886(3) 39(1) C(29) 790(3) 5286(2) 2009(3) 42(1) C(30) 1676(4) 4922(2) 1936(3) 46(1) C(31) 1599(6) 4582(2) 950(4) 79(2) Cd(1) 6572(1) 6317(1) 3219(1) 13(1) Cl(1) 6267(1) 7880(1) 3036(1) 28(1) S29

30 Cl(2) 6739(1) 4864(1) 2997(1) 29(1) N(1) 5090(2) 6378(1) 4100(2) 17(1) N(2) 2004(3) 7249(1) 5598(2) 40(1) N(3) 1338(2) 7392(1) 6310(2) 37(1) N(4) -1931(2) 8416(1) 7439(2) 17(1) N(5) 7948(2) 6218(1) 4727(1) 14(1) N(6) 10513(2) 6322(1) 8272(2) 23(1) N(7) 11380(2) 6213(1) 9138(2) 23(1) N(8) 5178(2) 6317(1) 1724(2) 19(1) O(1) 6604(2) 7363(1) 3684(1) 25(1) O(2) 5028(2) 7918(1) 2787(2) 51(1) O(3) 6623(2) 7800(1) 2091(2) 49(1) O(4) 6747(4) 8386(1) 3556(3) 102(2) O(5) 5996(3) 5191(1) 3489(2) 65(1) O(6) 7542(2) 4530(1) 3738(2) 34(1) O(7) 6091(2) 4484(1) 2240(2) 44(1) O(8) 7354(3) 5298(1) 2538(2) 72(1) S30

31 Table 3. Bond lengths [Å] and angles [ ] for compound1. C(1)-N(1) 1.341(3) C(1)-C(2) 1.390(3) C(1)-H(1) C(2)-C(3) 1.391(4) C(2)-H(2) C(3)-C(4) 1.393(4) C(3)-C(6) 1.476(3) C(4)-C(5) 1.379(3) C(4)-H(4) C(5)-N(1) 1.346(3) C(5)-H(5) C(6)-N(2) 1.277(4) C(6)-H(6) C(7)-N(3) 1.281(4) C(7)-C(8) 1.472(3) C(7)-H(7) C(8)-C(9) 1.395(4) C(8)-C(10) 1.395(4) C(9)-C(12) 1.385(3) C(9)-H(9) C(10)-C(11) 1.394(3) C(10)-H(10) C(11)-N(4) 1.339(3) C(11)-H(11) C(12)-N(4) 1.345(3) C(12)-H(12) C(13)-N(5) 1.344(3) C(13)-C(14) 1.385(3) C(13)-H(13) C(14)-C(15) 1.395(3) C(14)-H(14) C(15)-C(16) 1.396(3) C(15)-C(18) 1.474(3) C(16)-C(17) 1.384(3) C(16)-H(16) C(17)-N(5) 1.346(3) S31

32 C(17)-H(17) C(18)-N(6) 1.276(3) C(18)-H(18) C(19)-N(7) 1.271(4) C(19)-C(20) 1.477(3) C(19)-H(19) C(20)-C(21) 1.382(4) C(20)-C(24) 1.393(4) C(21)-C(22) 1.386(3) C(21)-H(21) C(22)-N(8)# (3) C(22)-H(22) C(23)-N(8)# (3) C(23)-C(24) 1.385(3) C(23)-H(23) C(24)-H(24) C(25)-C(26) 1.382(5) C(25)-C(30) 1.408(6) C(25)-H(25) C(26)-C(27) 1.393(5) C(26)-H(26) C(27)-C(28) 1.374(5) C(27)-H(27) C(28)-C(29) 1.376(5) C(28)-H(28) C(29)-C(30) 1.366(5) C(29)-H(29) C(30)-C(31) 1.515(5) C(31)-H(31A) C(31)-H(31B) C(31)-H(31C) Cd(1)-N(8) 2.292(2) Cd(1)-N(5) (18) Cd(1)-N(4)# (19) Cd(1)-N(1) 2.357(2) Cd(1)-O(1) (19) Cd(1)-O(8) 2.724(4) Cl(1)-O(4) 1.392(3) S32

33 Cl(1)-O(3) 1.440(2) Cl(1)-O(2) 1.446(2) Cl(1)-O(1) (19) Cl(2)-O(7) 1.417(2) Cl(2)-O(6) 1.429(2) Cl(2)-O(5) 1.431(3) Cl(2)-O(8) 1.448(3) N(2)-N(3) 1.417(3) N(4)-Cd(1)# (19) N(6)-N(7) 1.388(3) N(8)-C(22)# (3) N(8)-C(23)# (3) N(1)-C(1)-C(2) 123.2(2) N(1)-C(1)-H(1) C(2)-C(1)-H(1) C(1)-C(2)-C(3) 118.7(2) C(1)-C(2)-H(2) C(3)-C(2)-H(2) C(2)-C(3)-C(4) 118.2(2) C(2)-C(3)-C(6) 120.7(3) C(4)-C(3)-C(6) 121.1(2) C(5)-C(4)-C(3) 119.3(2) C(5)-C(4)-H(4) C(3)-C(4)-H(4) N(1)-C(5)-C(4) 123.0(2) N(1)-C(5)-H(5) C(4)-C(5)-H(5) N(2)-C(6)-C(3) 118.5(3) N(2)-C(6)-H(6) C(3)-C(6)-H(6) N(3)-C(7)-C(8) 121.7(3) N(3)-C(7)-H(7) C(8)-C(7)-H(7) C(9)-C(8)-C(10) 118.6(2) C(9)-C(8)-C(7) 123.1(3) C(10)-C(8)-C(7) 118.3(3) C(12)-C(9)-C(8) 118.5(2) S33

34 C(12)-C(9)-H(9) C(8)-C(9)-H(9) C(11)-C(10)-C(8) 119.0(2) C(11)-C(10)-H(10) C(8)-C(10)-H(10) N(4)-C(11)-C(10) 122.4(2) N(4)-C(11)-H(11) C(10)-C(11)-H(11) N(4)-C(12)-C(9) 123.1(2) N(4)-C(12)-H(12) C(9)-C(12)-H(12) N(5)-C(13)-C(14) 122.8(2) N(5)-C(13)-H(13) C(14)-C(13)-H(13) C(13)-C(14)-C(15) 118.9(2) C(13)-C(14)-H(14) C(15)-C(14)-H(14) C(16)-C(15)-C(14) 118.4(2) C(16)-C(15)-C(18) 122.0(2) C(14)-C(15)-C(18) 119.6(2) C(17)-C(16)-C(15) 118.9(2) C(17)-C(16)-H(16) C(15)-C(16)-H(16) N(5)-C(17)-C(16) 122.7(2) N(5)-C(17)-H(17) C(16)-C(17)-H(17) N(6)-C(18)-C(15) 119.9(2) N(6)-C(18)-H(18) C(15)-C(18)-H(18) N(7)-C(19)-C(20) 120.8(2) N(7)-C(19)-H(19) C(20)-C(19)-H(19) C(21)-C(20)-C(24) 118.4(2) C(21)-C(20)-C(19) 119.7(2) C(24)-C(20)-C(19) 121.9(2) C(20)-C(21)-C(22) 119.3(2) C(20)-C(21)-H(21) C(22)-C(21)-H(21) S34

35 N(8)#1-C(22)-C(21) 122.7(2) N(8)#1-C(22)-H(22) C(21)-C(22)-H(22) N(8)#1-C(23)-C(24) 122.7(2) N(8)#1-C(23)-H(23) C(24)-C(23)-H(23) C(23)-C(24)-C(20) 118.9(2) C(23)-C(24)-H(24) C(20)-C(24)-H(24) C(26)-C(25)-C(30) 120.3(3) C(26)-C(25)-H(25) C(30)-C(25)-H(25) C(25)-C(26)-C(27) 119.3(3) C(25)-C(26)-H(26) C(27)-C(26)-H(26) C(28)-C(27)-C(26) 120.0(3) C(28)-C(27)-H(27) C(26)-C(27)-H(27) C(27)-C(28)-C(29) 120.3(3) C(27)-C(28)-H(28) C(29)-C(28)-H(28) C(30)-C(29)-C(28) 121.1(3) C(30)-C(29)-H(29) C(28)-C(29)-H(29) C(29)-C(30)-C(25) 118.9(3) C(29)-C(30)-C(31) 118.6(4) C(25)-C(30)-C(31) 122.5(4) C(30)-C(31)-H(31A) C(30)-C(31)-H(31B) H(31A)-C(31)-H(31B) C(30)-C(31)-H(31C) H(31A)-C(31)-H(31C) H(31B)-C(31)-H(31C) N(8)-Cd(1)-N(5) (7) N(8)-Cd(1)-N(4)# (7) N(5)-Cd(1)-N(4)# (7) N(8)-Cd(1)-N(1) 87.62(7) N(5)-Cd(1)-N(1) 91.90(7) S35

36 N(4)#2-Cd(1)-N(1) (7) N(8)-Cd(1)-O(1) (7) N(5)-Cd(1)-O(1) 84.50(7) N(4)#2-Cd(1)-O(1) 84.09(7) N(1)-Cd(1)-O(1) 77.52(7) N(8)-Cd(1)-O(8) 86.78(8) N(5)-Cd(1)-O(8) 88.91(7) N(4)#2-Cd(1)-O(8) 73.25(8) N(1)-Cd(1)-O(8) (8) O(1)-Cd(1)-O(8) (8) O(4)-Cl(1)-O(3) 111.9(2) O(4)-Cl(1)-O(2) 110.4(2) O(3)-Cl(1)-O(2) (15) O(4)-Cl(1)-O(1) (17) O(3)-Cl(1)-O(1) (13) O(2)-Cl(1)-O(1) (13) O(7)-Cl(2)-O(6) (15) O(7)-Cl(2)-O(5) (17) O(6)-Cl(2)-O(5) (15) O(7)-Cl(2)-O(8) (17) O(6)-Cl(2)-O(8) (15) O(5)-Cl(2)-O(8) 106.2(2) C(1)-N(1)-C(5) 117.5(2) C(1)-N(1)-Cd(1) (15) C(5)-N(1)-Cd(1) (16) C(6)-N(2)-N(3) 112.4(3) C(7)-N(3)-N(2) 109.7(3) C(11)-N(4)-C(12) 118.4(2) C(11)-N(4)-Cd(1)# (16) C(12)-N(4)-Cd(1)# (16) C(13)-N(5)-C(17) (19) C(13)-N(5)-Cd(1) (15) C(17)-N(5)-Cd(1) (15) C(18)-N(6)-N(7) 116.2(2) C(19)-N(7)-N(6) 115.5(2) C(22)#4-N(8)-C(23)# (2) C(22)#4-N(8)-Cd(1) (16) C(23)#4-N(8)-Cd(1) (16) S36

37 Cl(1)-O(1)-Cd(1) (11) Cl(2)-O(8)-Cd(1) 100.5(2) Symmetry transformations used to generate equivalent atoms: #1 x+1,y,z+1 #2 x+1,-y+3/2,z-1/2 #3 x-1,-y+3/2,z+1/2 #4 x-1,y,z-1 S37

38 Table 4. Anisotropic displacement parameters (Å 2 x 10 3 )for compound1. The anisotropic displacement factor exponent takes the form: -2 2 [ h 2 a* 2 U h k a* b* U 12 ] U 11 U 22 U 33 U 23 U 13 U 12 C(1) 16(1) 19(1) 20(1) -3(1) 5(1) -2(1) C(2) 22(1) 21(1) 22(1) -3(1) 9(1) -5(1) C(3) 21(1) 19(1) 33(1) -5(1) 16(1) -3(1) C(4) 23(1) 23(1) 39(2) 3(1) 15(1) 6(1) C(5) 22(1) 23(1) 28(1) 3(1) 11(1) 4(1) C(6) 30(1) 22(1) 40(2) -6(1) 23(1) -3(1) C(7) 41(2) 26(1) 44(2) -1(1) 32(1) 2(1) C(8) 26(1) 19(1) 34(1) -2(1) 18(1) 0(1) C(9) 20(1) 20(1) 31(1) 2(1) 11(1) 4(1) C(10) 31(1) 25(1) 23(1) 0(1) 16(1) 0(1) C(11) 22(1) 22(1) 18(1) 0(1) 6(1) 2(1) C(12) 17(1) 22(1) 20(1) 0(1) 7(1) 0(1) C(13) 16(1) 22(1) 14(1) -2(1) 1(1) 3(1) C(14) 15(1) 22(1) 17(1) -1(1) -1(1) 5(1) C(15) 14(1) 19(1) 15(1) 2(1) -3(1) 0(1) C(16) 17(1) 20(1) 15(1) -2(1) 0(1) 1(1) C(17) 14(1) 18(1) 16(1) 0(1) 1(1) 3(1) C(18) 15(1) 24(1) 17(1) 2(1) -4(1) 3(1) C(19) 25(1) 29(1) 16(1) 1(1) -3(1) 4(1) C(20) 19(1) 29(1) 14(1) 0(1) -2(1) 1(1) C(21) 20(1) 39(2) 19(1) 11(1) 1(1) 1(1) C(22) 15(1) 34(1) 21(1) 9(1) 0(1) -1(1) C(23) 23(1) 33(1) 17(1) 8(1) -4(1) -10(1) C(24) 21(1) 33(1) 21(1) 5(1) -4(1) -8(1) C(25) 48(2) 29(2) 73(3) 8(2) 30(2) -2(1) C(26) 38(2) 35(2) 41(2) 12(1) -6(1) -15(1) C(27) 56(2) 30(2) 27(2) 2(1) 8(1) -11(1) C(28) 46(2) 34(2) 38(2) 11(1) 12(1) 2(1) C(29) 49(2) 39(2) 32(2) 8(1) -1(1) -7(2) C(30) 72(3) 32(2) 37(2) -5(1) 19(2) -17(2) C(31) 128(5) 45(2) 72(3) -15(2) 38(3) 3(3) Cd(1) 9(1) 20(1) 10(1) 2(1) 1(1) 0(1) Cl(1) 34(1) 18(1) 33(1) 4(1) 6(1) 0(1) S38

39 Cl(2) 31(1) 15(1) 32(1) 1(1) -8(1) 0(1) N(1) 13(1) 18(1) 21(1) -2(1) 5(1) 0(1) N(2) 48(2) 30(1) 57(2) 6(1) 43(1) 10(1) N(3) 40(1) 29(1) 54(2) 1(1) 36(1) 6(1) N(4) 15(1) 20(1) 17(1) -2(1) 5(1) 0(1) N(5) 11(1) 20(1) 12(1) 1(1) 0(1) 0(1) N(6) 21(1) 27(1) 17(1) -1(1) -5(1) 3(1) N(7) 21(1) 29(1) 15(1) -2(1) -7(1) 3(1) N(8) 16(1) 24(1) 15(1) 3(1) -1(1) -2(1) O(1) 30(1) 22(1) 25(1) 5(1) 7(1) 3(1) O(2) 39(1) 71(2) 47(1) 30(1) 21(1) 26(1) O(3) 46(1) 65(2) 47(1) 31(1) 29(1) 18(1) O(4) 158(4) 30(2) 84(2) 2(2) -41(2) -31(2) O(5) 62(2) 61(2) 57(2) -28(1) -15(1) 42(2) O(6) 24(1) 33(1) 43(1) 18(1) 5(1) 9(1) O(7) 60(2) 36(1) 32(1) -12(1) 3(1) -20(1) O(8) 74(2) 54(2) 67(2) 40(2) -28(2) -38(2) S39

40 Table 5. Crystal data and structure refinement for compound2. Identification code compound2 Empirical formula C48 H39 Cd2 Cl4 N16 O16 Formula weight Temperature 100(2) K Wavelength Å Crystal system Triclinic Space group P-1 Unit cell dimensions a = (14) Å = (2). b = (13) Å = (2). c = (16) Å = (2). Volume (6) Å 3 Z 2 Density (calculated) Mg/m 3 Absorption coefficient mm -1 F(000) 1462 Crystal size 0.15 x 0.11 x 0.09 mm 3 Theta range for data collection 1.19 to Index ranges -21<=h<=20, -20<=k<=21, -24<=l<=24 Reflections collected Independent reflections [R(int) = ] Completeness to theta = % Absorption correction Semi-empirical from equivalents Max. and min. transmission and Refinement method Full-matrix least-squares on F 2 Data / restraints / parameters / 90 / 902 Goodness-of-fit on F Final R indices [I>2sigma(I)] R1 = , wr2 = R indices (all data) R1 = , wr2 = Extinction coefficient (8) Largest diff. peak and hole and e.å -3 S40

41 Table 6. Atomic coordinates ( x 10 4 ) and equivalent isotropic displacement parameters (Å 2 x 10 3 ) for compound2. U(eq) is defined as one third of the trace of the orthogonalized U ij tensor. x y z U(eq) C(1) 3827(3) 9044(2) 2837(2) 29(1) C(2) 3795(3) 8146(2) 2732(2) 31(1) C(3) 3493(4) 9268(3) 4056(3) 49(2) C(4) 3448(4) 8389(3) 3992(3) 55(2) C(5) 3610(2) 7810(2) 3321(2) 23(1) C(6) 3573(3) 6862(2) 3210(2) 28(1) C(7) 3606(3) 5325(2) 4092(3) 31(1) C(8) 3619(3) 4383(2) 3980(2) 26(1) C(9) 3311(5) 3758(3) 3300(3) 73(2) C(10) 3347(5) 2888(3) 3239(3) 63(2) C(11) 3974(4) 3214(3) 4484(3) 40(1) C(12) 3946(4) 4101(3) 4592(3) 46(1) C(13) 3911(4) 7933(3) 8224(3) 55(2) C(14) 3929(5) 8826(3) 8294(3) 62(2) C(15) 3948(3) 9413(2) 9031(3) 34(1) C(16) 4012(3) 9093(2) 9657(2) 28(1) C(17) 4021(3) 8203(2) 9545(2) 25(1) C(18) 3944(4) 10361(2) 9151(3) 41(1) C(19) 3923(4) 11894(3) 8239(3) 49(2) C(20) 3901(3) 12838(2) 8352(2) 31(1) C(21) 3913(4) 13157(3) 7721(2) 39(1) C(22) 3909(3) 14044(2) 7828(2) 29(1) C(23) 3889(3) 14309(2) 9136(2) 24(1) C(24) 3885(3) 13425(2) 9079(2) 29(1) C(25) 5891(2) 7090(2) 9002(2) 21(1) C(26) 6771(2) 7212(2) 9056(2) 24(1) C(27) 7190(2) 6479(3) 8864(3) 30(1) C(28) 6712(3) 5651(3) 8648(4) 45(1) C(29) 5843(2) 5590(2) 8618(3) 31(1) C(30) 8102(3) 6581(3) 8884(4) 44(1) C(31) 9736(3) 5575(3) 8264(4) 45(1) C(32) 10685(3) 5708(3) 8332(3) 36(1) C(33) 11178(3) 6430(3) 8895(3) 41(1) S41

42 C(35) 11982(2) 5252(2) 7939(3) 27(1) C(36) 11095(3) 5113(3) 7853(3) 32(1) C(37) 5678(3) 12060(3) 3877(3) 38(1) C(38) 6557(3) 12181(3) 3912(4) 47(1) C(39) 6988(2) 11468(3) 3835(3) 35(1) C(40) 6530(2) 10650(3) 3717(3) 33(1) C(41) 5659(2) 10592(3) 3705(3) 29(1) C(42) 7922(3) 11573(3) 3847(4) 46(1) C(43) 9536(4) 10544(4) 3295(4) 59(1) C(44) 10493(3) 10685(4) 3354(6) 85(3) C(45) 10892(4) 10085(4) 2838(4) 62(2) C(46) 11788(3) 10237(3) 2928(5) 64(2) C(47) 11864(3) 11488(3) 3957(4) 48(1) C(48) 10982(3) 11393(3) 3906(5) 64(2) Cd(1) 3749(1) 11109(1) 3639(1) 13(1) Cd(2) 3941(1) 6119(1) 8664(1) 12(1) Cl(4) 3551(1) 6454(1) 10626(1) 22(1) N(1) 5226(2) 11287(2) 3782(2) 25(1) N(2) 8293(2) 10910(3) 3577(3) 56(1) N(3) 9186(2) 11156(3) 3678(4) 59(2) N(4) 12268(2) 10917(2) 3475(3) 44(1) N(5) 12462(2) 5944(2) 8479(2) 24(1) N(7) 8485(3) 5950(3) 8552(4) 61(1) N(8) 5424(2) 6290(2) 8787(2) 15(1) N(9) 3680(2) 9604(2) 3488(2) 19(1) N(10) 3431(3) 6533(2) 3742(2) 44(1) N(11) 3414(3) 5614(2) 3517(2) 42(1) N(12) 3696(2) 2604(2) 3795(2) 21(1) N(13) 3902(2) 14620(2) 8521(2) 17(1) N(14) 3942(4) 11590(2) 8821(3) 56(1) N(15) 3971(4) 10672(3) 8579(3) 65(1) N(16) 3955(2) 7628(2) 8842(2) 21(1) C(34) 12058(2) 6532(3) 8952(3) 31(1) N(100) 9377(3) 6193(3) 8664(4) 73(2) O(1) 3233(2) 7283(2) 10791(2) 35(1) O(2) 4033(2) 6367(2) 11322(2) 29(1) O(3) 2859(2) 5745(2) 10304(2) 42(1) O(4) 4125(2) 6421(2) 10050(1) 21(1) S42

43 O(8) 3826(3) 5870(2) 6022(2) 48(1) Cl(3) 4234(1) 5781(1) 6738(1) 3(1) O(5) 3600(3) 5759(3) 7276(2) 4(1) O(6) 4868(3) 6517(3) 7076(2) 12(1) O(7) 4580(3) 4977(3) 6579(2) 9(1) Cl(2) 4128(1) 11494(1) 5600(1) 15(1) O(9) 3692(5) 11316(3) 6199(3) 22(1) O(10) 4708(3) 10876(3) 5383(3) 26(1) O(11) 4198(3) 11381(3) 5050(3) 23(1) O(12) 4558(3) 12377(3) 5867(3) 25(1) Cl(1) 3336(2) 10655(2) 1543(1) 22(1) O(13) 3984(4) 10925(4) 2312(3) 20(1) O(14) 2647(3) 11124(3) 1653(3) 23(1) O(15) 3875(5) 10916(6) 1016(6) 24(2) O(16) 3139(4) 9735(3) 1322(3) 25(1) Cl(3') 3646(3) 5715(2) 6588(2) 55(1) O(5') 4135(8) 5879(5) 7266(7) 80(4) O(6') 3237(7) 4795(6) 6326(6) 77(3) O(7') 2924(6) 6241(6) 6705(6) 70(2) Cl(2') 3696(2) 11543(1) 5687(1) 16(1) O(9') 4213(5) 11447(4) 6364(3) 24(1) O(10') 3492(4) 12424(3) 5838(3) 26(1) O(11') 3471(3) 11398(3) 4910(3) 19(1) O(12') 2933(4) 10923(4) 5460(3) 31(1) Cl(1') 3775(3) 10777(2) 1705(2) 58(1) O(13') 3467(8) 10797(7) 985(6) 60(4) O(14') 4380(7) 10108(6) 1630(6) 75(3) O(15') 3398(9) 10749(5) 2289(5) 76(3) O(16') 4397(8) 11629(6) 2054(6) 94(4) S43

44 Table 7. Bond lengths [Å] and angles [ ] for compound2. C(1)-N(9) 1.326(5) C(1)-C(2) 1.393(5) C(2)-C(5) 1.372(6) C(3)-N(9) 1.339(5) C(3)-C(4) 1.376(5) C(4)-C(5) 1.376(6) C(5)-C(6) 1.471(5) C(6)-N(10) 1.254(5) C(7)-N(11) 1.265(6) C(7)-C(8) 1.468(5) C(8)-C(9) 1.342(6) C(8)-C(12) 1.366(7) C(9)-C(10) 1.376(6) C(10)-N(12) 1.295(6) C(11)-N(12) 1.335(5) C(11)-C(12) 1.385(5) C(13)-N(16) 1.336(6) C(13)-C(14) 1.398(6) C(14)-C(15) 1.391(6) C(15)-C(16) 1.363(6) C(15)-C(18) 1.475(5) C(16)-C(17) 1.385(5) C(17)-N(16) 1.326(5) C(18)-N(15) 1.271(6) C(19)-N(14) 1.275(6) C(19)-C(20) 1.474(5) C(20)-C(21) 1.374(6) C(20)-C(24) 1.387(5) C(21)-C(22) 1.381(5) C(22)-N(13) 1.331(5) C(23)-N(13) 1.340(5) C(23)-C(24) 1.391(5) C(25)-N(8) 1.348(4) C(25)-C(26) 1.381(5) C(26)-C(27) 1.387(5) C(27)-C(28) 1.390(5) S44

45 C(27)-C(30) 1.440(5) C(28)-C(29) 1.370(6) C(29)-N(8) 1.341(4) C(30)-N(7) 1.274(6) C(31)-N(100) 1.281(6) C(31)-C(32) 1.489(6) C(32)-C(36) 1.375(6) C(32)-C(33) 1.394(6) C(33)-C(34) 1.380(6) C(35)-N(5) 1.340(5) C(35)-C(36) 1.389(5) C(37)-N(1) 1.327(5) C(37)-C(38) 1.385(6) C(38)-C(39) 1.371(6) C(39)-C(40) 1.386(5) C(39)-C(42) 1.476(6) C(40)-C(41) 1.377(5) C(41)-N(1) 1.348(5) C(42)-N(2) 1.272(7) C(43)-N(3) 1.254(8) C(43)-C(44) 1.504(8) C(44)-C(48) 1.369(10) C(44)-C(45) 1.402(9) C(45)-C(46) 1.403(7) C(46)-N(4) 1.335(7) C(47)-N(4) 1.348(6) C(47)-C(48) 1.386(6) Cd(1)-N(1) 2.312(3) Cd(1)-N(4)# (3) Cd(1)-O(15') 2.316(8) Cd(1)-O(11') 2.321(5) Cd(1)-N(9) 2.342(3) Cd(1)-N(12)# (3) Cd(1)-O(13) 2.414(6) Cd(1)-O(11) 2.452(5) Cd(2)-N(5)# (3) Cd(2)-N(8) 2.323(3) Cd(2)-N(13)# (3) S45

46 Cd(2)-N(16) 2.346(3) Cd(2)-O(5) 2.380(4) Cd(2)-O(4) 2.381(2) Cd(2)-O(5') 2.508(13) Cl(4)-O(2) 1.430(3) Cl(4)-O(1) 1.434(3) Cl(4)-O(3) 1.436(3) Cl(4)-O(4) 1.467(2) N(2)-N(3) 1.413(5) N(4)-Cd(1)# (3) N(5)-C(34) 1.356(5) N(5)-Cd(2)# (3) N(7)-N(100) 1.408(5) N(10)-N(11) 1.410(4) N(12)-Cd(1)# (3) N(13)-Cd(2)# (3) N(14)-N(15) 1.419(5) O(8)-Cl(3') 1.183(4) O(8)-Cl(3) 1.416(3) Cl(3)-O(6) 1.410(4) Cl(3)-O(7) 1.419(4) Cl(3)-O(5) 1.497(4) Cl(2)-O(11) 0.982(5) Cl(2)-O(10) 1.426(5) Cl(2)-O(12) 1.433(5) Cl(2)-O(9) 1.439(5) Cl(1)-O(14) 1.391(6) Cl(1)-O(16) 1.407(5) Cl(1)-O(15) 1.482(9) Cl(1)-O(13) 1.538(6) Cl(3')-O(5') 1.301(9) Cl(3')-O(6') 1.472(9) Cl(3')-O(7') 1.491(9) Cl(2')-O(11') 1.347(5) Cl(2')-O(12') 1.428(6) Cl(2')-O(9') 1.433(6) Cl(2')-O(10') 1.438(5) Cl(1')-O(15') 1.289(11) S46

47 Cl(1')-O(13') 1.336(11) Cl(1')-O(14') 1.496(10) Cl(1')-O(16') 1.529(11) N(9)-C(1)-C(2) 122.9(4) C(5)-C(2)-C(1) 119.8(4) N(9)-C(3)-C(4) 123.4(4) C(3)-C(4)-C(5) 119.7(4) C(2)-C(5)-C(4) 117.4(3) C(2)-C(5)-C(6) 119.8(3) C(4)-C(5)-C(6) 122.8(4) N(10)-C(6)-C(5) 121.8(4) N(11)-C(7)-C(8) 121.2(4) C(9)-C(8)-C(12) 116.3(4) C(9)-C(8)-C(7) 123.7(4) C(12)-C(8)-C(7) 119.9(4) C(8)-C(9)-C(10) 120.4(5) N(12)-C(10)-C(9) 124.6(4) N(12)-C(11)-C(12) 122.9(4) C(8)-C(12)-C(11) 120.0(4) N(16)-C(13)-C(14) 122.6(4) C(15)-C(14)-C(13) 118.6(4) C(16)-C(15)-C(14) 117.9(4) C(16)-C(15)-C(18) 120.0(4) C(14)-C(15)-C(18) 122.0(4) C(15)-C(16)-C(17) 120.0(4) N(16)-C(17)-C(16) 122.8(4) N(15)-C(18)-C(15) 120.1(4) N(14)-C(19)-C(20) 120.2(4) C(21)-C(20)-C(24) 118.4(3) C(21)-C(20)-C(19) 119.2(4) C(24)-C(20)-C(19) 122.3(4) C(20)-C(21)-C(22) 119.4(4) N(13)-C(22)-C(21) 123.1(4) N(13)-C(23)-C(24) 123.1(3) C(20)-C(24)-C(23) 118.4(4) N(8)-C(25)-C(26) 122.8(3) C(25)-C(26)-C(27) 118.7(3) S47

48 C(26)-C(27)-C(28) 118.8(3) C(26)-C(27)-C(30) 120.2(4) C(28)-C(27)-C(30) 121.0(4) C(29)-C(28)-C(27) 118.7(4) N(8)-C(29)-C(28) 123.4(3) N(7)-C(30)-C(27) 122.2(4) N(100)-C(31)-C(32) 118.4(4) C(36)-C(32)-C(33) 118.5(4) C(36)-C(32)-C(31) 120.8(4) C(33)-C(32)-C(31) 120.6(4) C(34)-C(33)-C(32) 119.5(4) N(5)-C(35)-C(36) 122.6(3) C(32)-C(36)-C(35) 119.3(4) N(1)-C(37)-C(38) 123.4(4) C(39)-C(38)-C(37) 118.8(4) C(38)-C(39)-C(40) 119.0(4) C(38)-C(39)-C(42) 120.0(4) C(40)-C(39)-C(42) 120.9(4) C(41)-C(40)-C(39) 118.3(4) N(1)-C(41)-C(40) 123.4(3) N(2)-C(42)-C(39) 120.4(4) N(3)-C(43)-C(44) 118.1(6) C(48)-C(44)-C(45) 119.4(5) C(48)-C(44)-C(43) 120.9(6) C(45)-C(44)-C(43) 119.7(6) C(44)-C(45)-C(46) 117.4(6) N(4)-C(46)-C(45) 123.3(5) N(4)-C(47)-C(48) 122.8(6) C(44)-C(48)-C(47) 119.2(6) N(1)-Cd(1)-N(4)# (15) N(1)-Cd(1)-O(15') 100.1(4) N(4)#1-Cd(1)-O(15') 79.1(4) N(1)-Cd(1)-O(11') (15) N(4)#1-Cd(1)-O(11') 76.44(18) O(15')-Cd(1)-O(11') 155.6(4) N(1)-Cd(1)-N(9) 92.07(10) N(4)#1-Cd(1)-N(9) 87.57(11) O(15')-Cd(1)-N(9) 87.6(2) S48

49 O(11')-Cd(1)-N(9) 91.84(14) N(1)-Cd(1)-N(12)# (11) N(4)#1-Cd(1)-N(12)# (11) O(15')-Cd(1)-N(12)#2 92.3(2) O(11')-Cd(1)-N(12)# (14) N(9)-Cd(1)-N(12)# (10) N(1)-Cd(1)-O(13) 77.69(16) N(4)#1-Cd(1)-O(13) (18) O(15')-Cd(1)-O(13) 22.8(3) O(11')-Cd(1)-O(13) (19) N(9)-Cd(1)-O(13) 92.76(16) N(12)#2-Cd(1)-O(13) 88.98(16) N(1)-Cd(1)-O(11) 76.94(15) N(4)#1-Cd(1)-O(11) (18) O(15')-Cd(1)-O(11) 174.8(3) O(11')-Cd(1)-O(11) 27.82(17) N(9)-Cd(1)-O(11) 88.27(14) N(12)#2-Cd(1)-O(11) 92.05(14) O(13)-Cd(1)-O(11) (18) N(5)#1-Cd(2)-N(8) (11) N(5)#1-Cd(2)-N(13)# (10) N(8)-Cd(2)-N(13)# (10) N(5)#1-Cd(2)-N(16) 89.47(11) N(8)-Cd(2)-N(16) 90.27(10) N(13)#3-Cd(2)-N(16) (10) N(5)#1-Cd(2)-O(5) 78.85(13) N(8)-Cd(2)-O(5) 98.46(12) N(13)#3-Cd(2)-O(5) 88.35(12) N(16)-Cd(2)-O(5) 93.05(13) N(5)#1-Cd(2)-O(4) 95.14(11) N(8)-Cd(2)-O(4) 87.56(9) N(13)#3-Cd(2)-O(4) 89.95(9) N(16)-Cd(2)-O(4) 88.53(10) O(5)-Cd(2)-O(4) (12) N(5)#1-Cd(2)-O(5') 98.7(3) N(8)-Cd(2)-O(5') 78.6(3) N(13)#3-Cd(2)-O(5') 91.25(18) N(16)-Cd(2)-O(5') 90.51(18) S49

50 O(5)-Cd(2)-O(5') 20.0(2) O(4)-Cd(2)-O(5') 166.1(3) O(2)-Cl(4)-O(1) (17) O(2)-Cl(4)-O(3) 110.6(2) O(1)-Cl(4)-O(3) 110.7(2) O(2)-Cl(4)-O(4) (17) O(1)-Cl(4)-O(4) (17) O(3)-Cl(4)-O(4) (17) C(37)-N(1)-C(41) 117.1(3) C(37)-N(1)-Cd(1) 121.7(3) C(41)-N(1)-Cd(1) 121.0(2) C(42)-N(2)-N(3) 110.8(5) C(43)-N(3)-N(2) 111.0(5) C(46)-N(4)-C(47) 117.8(4) C(46)-N(4)-Cd(1)# (3) C(47)-N(4)-Cd(1)# (3) C(35)-N(5)-C(34) 118.2(3) C(35)-N(5)-Cd(2)# (2) C(34)-N(5)-Cd(2)# (3) C(30)-N(7)-N(100) 112.4(4) C(29)-N(8)-C(25) 117.5(3) C(29)-N(8)-Cd(2) 120.9(2) C(25)-N(8)-Cd(2) 121.5(2) C(1)-N(9)-C(3) 116.9(3) C(1)-N(9)-Cd(1) 121.6(2) C(3)-N(9)-Cd(1) 121.5(2) C(6)-N(10)-N(11) 113.0(4) C(7)-N(11)-N(10) 112.9(4) C(10)-N(12)-C(11) 115.5(4) C(10)-N(12)-Cd(1)# (3) C(11)-N(12)-Cd(1)# (3) C(22)-N(13)-C(23) 117.4(3) C(22)-N(13)-Cd(2)# (2) C(23)-N(13)-Cd(2)# (2) C(19)-N(14)-N(15) 110.6(4) C(18)-N(15)-N(14) 110.6(4) C(17)-N(16)-C(13) 117.8(3) C(17)-N(16)-Cd(2) 122.3(2) S50

51 C(13)-N(16)-Cd(2) 119.9(3) N(5)-C(34)-C(33) 122.0(4) C(31)-N(100)-N(7) 111.1(4) Cl(4)-O(4)-Cd(2) (16) Cl(3')-O(8)-Cl(3) 40.5(2) O(6)-Cl(3)-O(8) 107.0(2) O(6)-Cl(3)-O(7) 112.6(3) O(8)-Cl(3)-O(7) 108.7(2) O(6)-Cl(3)-O(5) 109.9(3) O(8)-Cl(3)-O(5) 110.3(3) O(7)-Cl(3)-O(5) 108.3(2) Cl(3)-O(5)-Cd(2) 125.3(3) O(11)-Cl(2)-O(10) 67.8(4) O(11)-Cl(2)-O(12) 96.4(4) O(10)-Cl(2)-O(12) 111.6(4) O(11)-Cl(2)-O(9) 151.5(4) O(10)-Cl(2)-O(9) 110.6(3) O(12)-Cl(2)-O(9) 109.7(3) Cl(2)-O(11)-Cd(1) 156.8(5) O(14)-Cl(1)-O(16) 116.0(3) O(14)-Cl(1)-O(15) 113.3(5) O(16)-Cl(1)-O(15) 110.2(5) O(14)-Cl(1)-O(13) 109.1(3) O(16)-Cl(1)-O(13) 106.7(3) O(15)-Cl(1)-O(13) 100.2(4) Cl(1)-O(13)-Cd(1) 129.9(3) O(8)-Cl(3')-O(5') 127.5(8) O(8)-Cl(3')-O(6') 106.0(4) O(5')-Cl(3')-O(6') 109.8(6) O(8)-Cl(3')-O(7') 98.7(5) O(5')-Cl(3')-O(7') 107.6(7) O(6')-Cl(3')-O(7') 104.8(6) Cl(3')-O(5')-Cd(2) 137.2(9) O(11')-Cl(2')-O(12') 74.6(3) O(11')-Cl(2')-O(9') 153.4(4) O(12')-Cl(2')-O(9') 110.6(4) O(11')-Cl(2')-O(10') 90.7(3) O(12')-Cl(2')-O(10') 110.7(4) S51

52 O(9')-Cl(2')-O(10') 110.4(3) Cl(2')-O(11')-Cd(1) 153.7(3) O(15')-Cl(1')-O(13') 131.4(10) O(15')-Cl(1')-O(14') 106.8(6) O(13')-Cl(1')-O(14') 107.9(7) O(15')-Cl(1')-O(16') 101.6(7) O(13')-Cl(1')-O(16') 103.9(7) O(14')-Cl(1')-O(16') 101.1(7) Cl(1')-O(15')-Cd(1) 138.0(9) Symmetry transformations used to generate equivalent atoms: #1 x-1,y,z #2 x,y+1,z #3 x,y-1,z #4 x+1,y,z S52

53 Table 8. Anisotropic displacement parameters (Å 2 x 10 3 )for compound2. The anisotropic displacement factor exponent takes the form: -2 2 [ h 2 a* 2 U h k a* b* U 12 ] U 11 U 22 U 33 U 23 U 13 U 12 C(1) 49(3) 14(2) 23(2) 7(1) -2(2) 6(2) C(2) 56(3) 13(2) 20(2) 1(1) 0(2) 10(2) C(3) 88(4) 11(2) 58(3) 6(2) 57(3) 7(2) C(4) 107(5) 12(2) 63(3) 12(2) 65(3) 11(2) C(5) 23(2) 11(2) 34(2) 5(1) 7(2) 2(1) C(6) 36(2) 10(2) 35(2) 2(1) 6(2) 5(1) C(7) 46(3) 11(2) 40(2) 7(2) 22(2) 4(2) C(8) 31(2) 10(2) 39(2) 4(1) 16(2) 1(1) C(9) 136(6) 15(2) 49(3) 3(2) -38(4) 15(3) C(10) 114(5) 14(2) 42(3) -1(2) -31(3) 10(2) C(11) 83(4) 16(2) 27(2) 7(2) 24(2) 8(2) C(12) 107(5) 13(2) 25(2) 4(2) 33(2) 11(2) C(13) 117(5) 13(2) 27(2) -1(2) -4(3) 19(2) C(14) 137(6) 15(2) 32(3) 10(2) -3(3) 17(3) C(15) 56(3) 11(2) 31(2) 4(2) -4(2) 10(2) C(16) 45(2) 11(2) 27(2) 2(1) 6(2) 6(2) C(17) 37(2) 12(2) 26(2) 4(1) 5(2) 4(1) C(18) 77(4) 10(2) 30(2) 0(2) -6(2) 14(2) C(19) 105(5) 11(2) 22(2) 0(2) -13(2) 18(2) C(20) 52(3) 10(2) 25(2) 2(1) -10(2) 9(2) C(21) 75(4) 14(2) 22(2) -2(1) -6(2) 13(2) C(22) 53(3) 14(2) 19(2) 4(1) -1(2) 8(2) C(23) 36(2) 11(2) 25(2) 4(1) 8(2) 7(1) C(24) 48(3) 14(2) 24(2) 6(1) 4(2) 9(2) C(25) 20(2) 15(2) 30(2) 8(1) 9(1) 6(1) C(26) 18(2) 17(2) 36(2) 7(1) 5(1) 2(1) C(27) 12(2) 21(2) 57(3) 11(2) 10(2) 3(1) C(28) 20(2) 15(2) 97(4) 9(2) 20(2) 6(2) C(29) 16(2) 13(2) 67(3) 11(2) 12(2) 4(1) C(30) 9(2) 26(2) 88(4) 7(2) 6(2) 0(2) C(31) 18(2) 25(2) 83(4) 3(2) 6(2) 1(2) C(32) 13(2) 27(2) 64(3) 7(2) 2(2) 4(2) C(33) 21(2) 29(2) 61(3) -6(2) 9(2) 7(2) S53

54 C(35) 15(2) 20(2) 41(2) -2(2) 5(2) 5(1) C(36) 17(2) 23(2) 47(3) -2(2) 0(2) 0(1) C(37) 17(2) 24(2) 78(4) 26(2) 3(2) 2(2) C(38) 18(2) 28(2) 103(4) 37(3) 5(2) -2(2) C(39) 14(2) 34(2) 69(3) 36(2) 8(2) 4(2) C(40) 17(2) 29(2) 64(3) 30(2) 8(2) 7(2) C(41) 14(2) 24(2) 59(3) 28(2) 8(2) 4(1) C(42) 13(2) 50(3) 90(4) 49(3) 1(2) 0(2) C(43) 47(2) 48(2) 85(2) 25(2) 9(2) 5(2) C(44) 17(2) 34(3) 224(10) 62(4) 28(4) 11(2) C(45) 38(2) 40(2) 105(3) 19(2) 4(2) 6(2) C(46) 18(2) 18(2) 150(6) 22(3) 7(3) 2(2) C(47) 20(2) 31(2) 109(5) 38(3) 23(2) 11(2) C(48) 23(2) 39(3) 157(7) 58(4) 37(3) 18(2) Cd(1) 12(1) 8(1) 20(1) 3(1) 4(1) 2(1) Cd(2) 12(1) 8(1) 17(1) 2(1) 3(1) 3(1) Cl(4) 28(1) 16(1) 23(1) 2(1) 12(1) 5(1) N(1) 12(1) 24(2) 46(2) 22(1) 5(1) 3(1) N(2) 12(2) 62(3) 120(4) 67(3) 13(2) 7(2) N(3) 14(2) 70(3) 122(5) 70(3) 19(2) 12(2) N(4) 16(2) 17(2) 103(4) 22(2) 13(2) 5(1) N(5) 17(2) 17(1) 37(2) 2(1) 4(1) 4(1) N(7) 17(2) 39(2) 112(4) -2(2) 16(2) 1(2) N(8) 12(1) 15(1) 21(1) 9(1) 6(1) 4(1) N(9) 13(1) 11(1) 33(2) 5(1) 4(1) 2(1) N(10) 80(3) 10(2) 50(2) 10(2) 34(2) 6(2) N(11) 68(3) 9(2) 49(2) 7(2) 12(2) 3(2) N(12) 19(2) 10(1) 31(2) 3(1) 6(1) 1(1) N(13) 18(1) 10(1) 23(1) 3(1) 2(1) 4(1) N(14) 108(3) 16(2) 36(2) 4(2) -11(2) 16(2) N(15) 127(4) 21(2) 42(2) 7(2) -9(2) 22(2) N(16) 26(2) 10(1) 26(2) 4(1) 3(1) 7(1) C(34) 16(2) 24(2) 47(2) -1(2) 5(2) 5(1) N(100) 14(2) 32(2) 149(5) -13(3) 21(3) 0(2) O(1) 47(2) 26(1) 31(2) 2(1) 9(1) 22(1) O(2) 48(2) 20(1) 22(1) 7(1) 14(1) 11(1) O(3) 37(2) 33(2) 46(2) -2(1) 18(2) -10(1) O(4) 28(1) 20(1) 15(1) 4(1) 9(1) 4(1) S54

55 O(8) 103(3) 24(2) 16(1) 8(1) -3(2) 17(2) Cl(3) 2(1) 6(1) 2(1) 2(1) -2(1) -1(1) O(5) 1(1) 8(1) 3(1) 3(1) 0(1) 0(1) O(6) 14(2) 9(1) 12(1) 4(1) 3(1) -6(1) O(7) 13(2) 7(1) 10(1) 4(1) 7(1) 7(1) Cl(2) 17(1) 13(1) 15(1) 5(1) 3(1) 3(1) O(9) 40(4) 17(3) 12(2) 5(2) 10(2) 5(2) O(10) 26(3) 26(3) 27(3) 8(2) 6(2) 11(2) O(11) 27(3) 20(2) 20(3) 4(2) 8(2) 3(2) O(12) 28(3) 15(2) 28(3) 6(2) -2(2) -5(2) Cl(1) 32(1) 13(1) 13(1) 2(1) -14(1) -7(1) O(13) 19(3) 27(3) 12(3) 2(2) 1(2) -3(2) O(14) 27(3) 16(2) 22(3) 8(2) -4(2) -4(2) O(15) 37(4) 17(3) 17(3) 4(2) 3(3) -1(3) O(16) 41(2) 12(2) 20(2) 8(2) 0(2) -2(2) Cl(3') 111(3) 26(1) 29(1) 8(1) 22(2) 11(1) O(5') 110(9) 19(4) 85(8) 6(4) -49(7) 9(5) O(6') 115(9) 52(5) 65(6) 21(4) 20(6) 2(5) O(7') 61(6) 65(6) 78(6) 10(5) 8(5) 21(4) Cl(2') 24(1) 13(1) 13(1) 3(1) 4(1) 5(1) O(9') 33(3) 20(3) 20(3) 8(2) 4(2) 7(3) O(10') 40(3) 21(3) 20(3) 6(2) 10(2) 16(2) O(11') 22(3) 22(2) 14(2) 6(2) 4(2) 5(2) O(12') 30(3) 29(3) 33(3) 8(2) 8(2) 0(2) Cl(1') 142(4) 20(1) 22(2) 10(1) 31(2) 27(2) O(13') 124(11) 32(6) 19(4) 2(4) -11(7) 37(7) O(14') 103(8) 61(6) 70(6) 22(5) 32(6) 22(5) O(15') 170(12) 37(5) 26(4) 11(3) 8(6) 39(6) O(16') 145(11) 55(6) 71(7) 16(5) 13(7) -17(6) S55

56 References: (S1) SAINT Plus, (Version 7.03); Bruker AXS Inc.: Madison, WI, (S2) G. M. Sheldrick, SHELXTL, Reference Manual: version 5.1: Bruker AXS; Madison, WI, (S3) G. M. Sheldrick, Acta Crystallogr. Sect. A 2008, (S4) (S5) WINGX version Louis Farrugia, University of Glasgow. A. L. Spek, (2005) PLATON, A Multipurpose Crystallographic Tool, Utrecht University, Utrecht, The Netherlands. S56

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