PDF《Supporting Information》

(ii) =1-x,1-y,1-z

5 Bond Angles (?) O1-Cu1-O2 88.4(5) N5 -Cu3 -N7 135.0(6) O1-Cu1-O3 90.3(5) N6-Cu3-N7 80.3(6) O1-Cu1-O4 169.3(5) Cu2-Cl1-Cu3 99.7(2) O1-Cu1-N1 97.6(5) Cu1-O1-C23 120.2(11) O2-Cu1-O3 169.0(5) Cu1 -O2 -C25 123.4(10) O2-Cu1-O4 89.8(5) Cu1-O3 -C25b 121.3(12) O2-Cu1-N1 95.9(5) Cu1 -O4 -C23b 124.0(13) O3-Cu1-O4 89.5(5) Cu2 -O6 -C12 139.6(11) O3-Cu1-N1 95.2(5) Cu3 -O7-C12 131.7(12) O4 -Cu1-N1 93.2(5) C27-O10 -H10S 110.00 Cl1-Cu2-O6 99.0(4) H1S -O1S -H2S 111.00 Cl1-Cu2 -N2 102.4(4) C2CN1-C3 116.8(15) Cl1-Cu2 -N3 95.6(4) Cu1-N1 -C3 121.3(13) Cl1-Cu2 -N4 125.9(4) Cu1-N1-C2 121.8(11) O6-Cu2-N2 87.9(6) Cu2-N2 -C1 131.5(14) O6-Cu2-N3 163.0(6) Cu2-N2-C4 109.8(11) O6 -Cu2-N4 92.0(5) C1-N2-C4 118.7(16) N2-Cu2-N3 80.3(6) Cu2-N3-C5 119.2(11) N2-Cu2-N4 130.9(6) C5 -N3-C6 118.1(15) N3-Cu2 -N4 86.6(5) Cu2 -N3-C6 121.4(12) Cl1-Cu3 -O7 96.6(5) C9 -N4 -C10 118.9(13) Cl1-Cu3 -N5 105.5(4) Cu2-N4 -C9 124.5(11) Cl1-Cu3 -N6 94.8(5) Cu2-N4-C10 114.3(11) Cl1-Cu3 -N7 117.8(4) C14-N5-C15 118.8(13) O7-Cu3 -N5 98.3(5) Cu3 -N5-C14 113.5(10) O7-Cu3 -N6 167.0(6) Cu3 -N5-C15 125.2(10) O7-Cu3 -N7 88.7(6) C17-N6-C18 119.6(15) N5 -Cu3 -N6 84.8(5) Cu3 -N6-C17 119.1(11) Cu3 -N6 -C18 121.0(11) N5-C15-C6i 119.7(14) C19-N7-C22 117.5(15) N5-C15-C9i 116.9(12) Cu3-N7-C19 111.4(11) C6a-C15 -C9i 123.3(14) Cu3-N7-C22 131.1(13) C11a-C16 -C17 119.1(16) C20-N8-C21 117.6(19) C9a -C17-C16 121.0(17) N2-C1-C2 120.5(19) N6-C17-C9i 119.8(15) N1-C2-C1 121.0(17) N6 -C17-C16 119.1(14) N1-C3 -C4 122.8(18) O8-C18-N6 129.5(16) C3 -C4 -C5 121.0(17) N6-C18-C19 111.0(15) N2-C4-C3 120.2(16) O8-C18-C19 119.6(16) N2-C4-C5 118.8(15) N7-C19-C18 116.0(15) O5-C5-N3 129.1(16) N7-C19-C20 120.1(16) O5-C5-C4 119.8(15) N8-C20-C19 120.6(18) C7-C6 -C15i 119.0(15) N8-C21-C22 122(2) N3-C6-C15i 117.7(15) N7-C22-C21 121.9(19) N3 -C6 -C7 123.3(14) O1-C23-O4b 126.5(18) C6 -C7-C8 120.7(15) O1-C23-C24 117.0(16) C7-C8 -C14i 118.1(17) O4ii-C23-C24 116.5(17) N4 -C9-C17i 119.4(15) O2-C25-O3ii 126.3(15) N4-C9-C15i 118.1(12) O3ii-C25-C26 115.9(17) C15a -C9 -C17a 122.4(14) O2-C25-C26 117.8(15) N4-C10 -C11 123.2(17) N2-C1-H1 120.00

6 C10-C11 -C16i 118.4(18) C2-C1-H1 120.00 O6 -C12-C13 115.3(15) N1-C2-H2 120.00 O6 -C12-O7 126.3(16) C1-C2-H2 119.00 O7-C12-C13 118.3(17) N1-C3-H3 119.00 N5-C14 -C8i 123.7(16) C4-C3-H3 119.00 C8 -C7-H7 120.00 C22-C21-H21 119.00 C6 -C7-H7 120.00 C21-C22-H22 119.00 C7-C8-H8 121.00 N7-C22-H22 119.00 C14a -C8 -H8 121.00 C23-C24 -H24A 109.00 N4-C10-H10 118.00 H24A-C24-H24B 109.00 C11-C10-H10 118.00 C23-C24-H24B 109.00 C16a -C11-H11 121.00 C23-C24-H24C 110.00 C10 -C11-H11 121.00 H24B-C24-H24C 109.00 C12-C13-H13C 109.00 H24A-C24-H24C 110.00 C12 -C13 -H13A 110.00 C25-C26-H26C 109.00 C12-C13-H13B 109.00 C25-C26-H26A 109.00 H13B-C13 -H13C 109.00 C25-C26-H26B 109.00 H13A -C13 -H13B 109.00 H26B-C26-H26C 110.00 H13A-C13-H13C 110.00 H26A-C26-H26B 109.00 N5-C14-H14 118.00 H26A-C26 -H26C 109.00 C8a -C14-H14 118.00 O10-C27-H27B 110.00 C11a-C16-H16 120.00 O10-C27-H27C 109.00 C17-C16-H16 121.00 O10-C27-H27A 109.00 N8 -C20 -H20 120.00 H27A-C27-H27C 109.00 C19 -C20-H20 120.00 H27V-C27-H27C 110.00 N8-C21-H21 119.00 H27A-C27-H27B 109.00 Symmetry code(s) (i) = -x,2-y,-z;

(ii) =1-x,1-y,1-z

7 S-3 EPR Spectrum for (1) Solid state room temperature EPR spectra of

1 were collected at room temperature on a Bruker EMX plus X-band EPR spectrometer between

0 and

8000 G (? = 9.851 GHz with a modulation amplitude of

4 Gpp). Simulations were undertaken using PIP via a windows interface, PIP for Windows v1.2 to give g = 2.11 and a linewidth of

110 G (Lorentzian), Figure 1. Figure 1. EPR spectrum for (1)