Table SI. Atomic coordinates (x 104) and equivalent isotropic displacement parameters (A2x 103)

for compound 1.

______

x y z U(eq)

______

O(4) 5000 -329(1) 7500 35(1)

Br(1) 0 -2097(1) 2500 107(1)

Co 0 0 5000 19(1)

O(1) -135(3) -471(1) 4165(5) 30(1)

O(3) 2091(3) 95(1) 4315(4) 22(1)

C(1) 0 -610(1) 2500 22(1)

C(2) 0 -972(1) 2500 26(1)

C(3) -509(6) -1141(1) 3887(8) 36(1)

C(4) -534(7) -1477(1) 3868(9) 50(1)

C(5) 0 -1642(1) 2500 47(1)

Br(2) 5000 2267(1) 7500 138(1)

O(2) 6024(4) 636(1) 9787(5) 43(1)

C(6) 5000 778(1) 7500 31(1)

C(7) 5000 1141(1) 7500 33(1)

C(8) 5736(6) 1311(1) 9884(8) 47(1)

C(9) 5707(7) 1647(1) 9868(11) 65(1)

C(10) 5000 1812(2) 7500 66(2)

______

Table SII. Bond lengths [Å] and angles [°] for compound 1.

______

Br(1)-C(5) 1.876(5)

Co-O(1) 1.992(2)

Co-O(1)#1 1.992(2)

Co-O(3)#2 2.143(2)

Co-O(3)#3 2.143(2)

Co-O(3) 2.169(2)

Co-O(3)#1 2.169(2)

O(1)-C(1) 1.255(3)

O(3)-Co#3 2.143(2)

C(1)-O(1)#3 1.255(3)

C(1)-C(2) 1.490(6)

C(2)-C(3)#3 1.385(4)

C(2)-C(3) 1.385(4)

C(3)-C(4) 1.382(5)

C(4)-C(5) 1.383(5)

C(5)-C(4)#3 1.383(5)

Br(2)-C(10) 1.875(6)

O(2)-C(6) 1.258(3)

C(6)-O(2)#4 1.258(3)

C(6)-C(7) 1.494(6)

C(7)-C(8) 1.383(5)

C(7)-C(8)#4 1.383(5)

C(8)-C(9) 1.388(6)

C(9)-C(10) 1.370(6)

C(10)-C(9)#4 1.370(6)

O(1)-Co-O(1)#1 180.00(3)

O(1)-Co-O(3)#2 90.86(9)

O(1)#1-Co-O(3)#2 89.14(9)

O(1)-Co-O(3)#3 89.14(9)

O(1)#1-Co-O(3)#3 90.86(9)

O(3)#2-Co-O(3)#3 180.00(10)

O(1)-Co-O(3) 92.49(9)

O(1)#1-Co-O(3) 87.51(9)

O(3)#2-Co-O(3) 96.32(9)

O(3)#3-Co-O(3) 83.68(9)

O(1)-Co-O(3)#1 87.51(9)

O(1)#1-Co-O(3)#1 92.49(9)

O(3)#2-Co-O(3)#1 83.68(9)

O(3)#3-Co-O(3)#1 96.32(9)

O(3)-Co-O(3)#1 180.00(12)

C(1)-O(1)-Co 129.8(2)

Co#3-O(3)-Co 92.55(8)

O(1)-C(1)-O(1)#3 125.5(4)

O(1)-C(1)-C(2) 117.23(19)

O(1)#3-C(1)-C(2) 117.23(19)

C(3)#3-C(2)-C(3) 119.5(4)

C(3)#3-C(2)-C(1) 120.2(2)

C(3)-C(2)-C(1) 120.2(2)

C(4)-C(3)-C(2) 120.5(4)

C(3)-C(4)-C(5) 119.2(4)

C(4)-C(5)-C(4)#3 121.0(5)

C(4)-C(5)-Br(1) 119.5(2)

C(4)#3-C(5)-Br(1) 119.5(2)

O(2)#4-C(6)-O(2) 124.5(5)

O(2)#4-C(6)-C(7) 117.8(2)

O(2)-C(6)-C(7) 117.8(2)

C(8)-C(7)-C(8)#4 119.2(5)

C(8)-C(7)-C(6) 120.4(3)

C(8)#4-C(7)-C(6) 120.4(3)

C(7)-C(8)-C(9) 120.3(4)

C(10)-C(9)-C(8) 119.7(5)

C(9)#4-C(10)-C(9) 120.7(6)

C(9)#4-C(10)-Br(2) 119.6(3)

C(9)-C(10)-Br(2) 119.6(3)

______

Symmetry transformations used to generate equivalent atoms:

#1 -x,-y,-z+1 #2 x,-y,z+1/2 #3 -x,y,-z+1/2

#4 -x+1,y,-z+3/2

Table SIII. Anisotropic displacement parameters (A^2 x 10^3) for compound 1.

The anisotropic displacement factor exponent takes the form:

-2 pi^2 [ h^2 a*^2 U11 + ... + 2 h k a* b* U12 ]

______

U11 U22 U33 U23 U13 U12

______

O(4) 34(2) 37(2) 37(2) 0 24(2) 0

Br(1) 156(1) 21(1) 126(1) 0 80(1) 0

Co 23(1) 22(1) 16(1) -1(1) 14(1) 0(1)

O(1) 43(1) 24(1) 31(1) -1(1) 28(1) 0(1)

O(3) 21(1) 26(1) 19(1) -1(1) 13(1) -2(1)

C(1) 20(2) 22(2) 23(2) 0 13(2) 0

C(2) 27(2) 23(2) 26(2) 0 16(2) 0

C(3) 45(2) 31(2) 37(2) 0(2) 27(2) -3(2)

C(4) 61(3) 31(2) 48(2) 6(2) 30(2) -10(2)

C(5) 51(3) 20(2) 51(3) 0 23(3) 0

Br(2) 122(1) 28(1) 196(1) 0 66(1) 0

O(2) 57(2) 36(1) 46(2) 13(1) 36(1) 15(1)

C(6) 34(2) 27(2) 40(3) 0 28(2) 0

C(7) 30(2) 26(2) 36(3) 0 17(2) 0

C(8) 42(2) 40(2) 40(2) -7(2) 17(2) 2(2)

C(9) 52(3) 45(3) 69(3) -24(2) 24(3) -3(2)

C(10) 46(4) 26(3) 89(5) 0 24(4) 0

______

Table SIV. Atomic coordinates (x 104) and equivalent isotropicdisplacement parameters (A2x 103) for compound 2.

______

x y z U(eq)

______

Co 5000 2922(1) -2500 28(1)

Br(1) 7493(1) 4280(1) 4766(1) 68(1)

Br(2) 5000 -564(1) -2500 139(1)

C(2) 5000 1310(1) -2500 33(1)

C(15) 9347(2) 2949(1) -2510(2) 28(1)

O(1) 5204(2) 3385(1) -948(2) 42(1)

C(1) 5000 1915(1) -2500 29(1)

N(1) 6878(2) 2938(1) -2529(2) 32(1)

O(3) 4885(2) 2167(1) -3515(2) 38(1)

C(7) 5987(2) 3969(1) 651(2) 38(1)

C(14) 8827(2) 2926(1) -1412(2) 36(1)

C(13) 7612(2) 2921(1) -1467(2) 39(1)

O(2) 5442(3) 4249(1) -1416(2) 67(1)

C(6) 5505(2) 3855(1) -669(2) 39(1)

C(12) 6158(3) 4491(1) 1081(3) 54(1)

C(16) 8588(2) 2967(1) -3612(2) 42(1)

C(10) 6879(2) 4158(1) 3087(2) 45(1)

C(3) 4575(2) 1028(1) -3565(2) 45(1)

C(17) 7378(2) 2963(1) -3578(2) 43(1)

C(8) 6270(3) 3546(1) 1455(3) 51(1)

C(9) 6731(3) 3638(1) 2677(3) 55(1)

C(4) 4566(3) 469(1) -3564(3) 59(1)

C(11) 6599(3) 4589(1) 2310(3) 59(1)

C(5) 5000 197(2) -2500 63(1)

Table SV. Bond lengths [Å] and angles [°] for compound 2.

______

Co-O(1) 2.0228(18)

Co-O(1)#1 2.0228(18)

Co-N(1)#1 2.139(2)

Co-N(1) 2.139(2)

Co-O(3) 2.1604(18)

Co-O(3)#1 2.1604(18)

Co-C(1) 2.490(3)

Br(1)-C(10) 1.889(3)

Br(2)-C(5) 1.882(4)

C(2)-C(3) 1.384(3)

C(2)-C(3)#1 1.384(3)

C(2)-C(1) 1.494(4)

C(15)-C(16) 1.385(3)

C(15)-C(14) 1.390(3)

C(15)-C(15)#2 1.483(4)

O(1)-C(6) 1.239(3)

C(1)-O(3)#1 1.256(2)

C(1)-O(3) 1.256(2)

N(1)-C(17) 1.330(3)

N(1)-C(13) 1.336(3)

C(7)-C(8) 1.373(4)

C(7)-C(12) 1.376(4)

C(7)-C(6) 1.493(3)

C(14)-C(13) 1.375(3)

O(2)-C(6) 1.263(4)

C(12)-C(11) 1.385(4)

C(16)-C(17) 1.380(3)

C(10)-C(9) 1.364(4)

C(10)-C(11) 1.372(4)

C(3)-C(4) 1.381(4)

C(8)-C(9) 1.381(4)

C(4)-C(5) 1.372(4)

C(5)-C(4)#1 1.372(4)

O(1)-Co-O(1)#1 111.01(12)

O(1)-Co-N(1)#1 89.54(7)

O(1)#1-Co-N(1)#1 89.23(7)

O(1)-Co-N(1) 89.23(7)

O(1)#1-Co-N(1) 89.54(7)

N(1)#1-Co-N(1) 177.82(11)

O(1)-Co-O(3) 154.78(7)

O(1)#1-Co-O(3) 94.20(7)

N(1)#1-Co-O(3) 91.41(7)

N(1)-Co-O(3) 90.48(7)

O(1)-Co-O(3)#1 94.20(7)

O(1)#1-Co-O(3)#1 154.78(7)

N(1)#1-Co-O(3)#1 90.48(7)

N(1)-Co-O(3)#1 91.41(7)

O(3)-Co-O(3)#1 60.60(9)

O(1)-Co-C(1) 124.49(6)

O(1)#1-Co-C(1) 124.49(6)

N(1)#1-Co-C(1) 91.09(6)

N(1)-Co-C(1) 91.09(6)

O(3)-Co-C(1) 30.30(4)

O(3)#1-Co-C(1) 30.30(4)

C(3)-C(2)-C(3)#1 119.3(3)

C(3)-C(2)-C(1) 120.36(16)

C(3)#1-C(2)-C(1) 120.36(16)

C(16)-C(15)-C(14) 116.87(19)

C(16)-C(15)-C(15)#2 122.1(2)

C(14)-C(15)-C(15)#2 121.0(2)

C(6)-O(1)-Co 137.26(18)

O(3)#1-C(1)-O(3) 120.4(3)

O(3)#1-C(1)-C(2) 119.80(15)

O(3)-C(1)-C(2) 119.80(15)

O(3)#1-C(1)-Co 60.20(15)

O(3)-C(1)-Co 60.20(15)

C(2)-C(1)-Co 180.0

C(17)-N(1)-C(13) 116.64(19)

C(17)-N(1)-Co 122.86(15)

C(13)-N(1)-Co 120.49(15)

C(1)-O(3)-Co 89.50(15)

C(8)-C(7)-C(12) 119.1(2)

C(8)-C(7)-C(6) 119.5(2)

C(12)-C(7)-C(6) 121.4(2)

C(13)-C(14)-C(15) 119.4(2)

N(1)-C(13)-C(14) 123.8(2)

O(1)-C(6)-O(2) 125.1(2)

O(1)-C(6)-C(7) 118.0(2)

O(2)-C(6)-C(7) 116.9(2)

C(7)-C(12)-C(11) 120.6(3)

C(17)-C(16)-C(15) 119.7(2)

C(9)-C(10)-C(11) 121.6(3)

C(9)-C(10)-Br(1) 118.7(2)

C(11)-C(10)-Br(1) 119.7(2)

C(2)-C(3)-C(4) 120.5(3)

N(1)-C(17)-C(16) 123.5(2)

C(7)-C(8)-C(9) 121.0(3)

C(10)-C(9)-C(8) 118.9(3)

C(5)-C(4)-C(3) 119.2(3)

C(10)-C(11)-C(12) 118.8(3)

C(4)#1-C(5)-C(4) 121.4(4)

C(4)#1-C(5)-Br(2) 119.3(2)

C(4)-C(5)-Br(2) 119.3(2)

______

Symmetry transformations used to generate equivalent atoms:

#1 -x+1,y,-z-1/2 #2 -x+2,y,-z-1/2

Table SVI. Anisotropic displacement parameters (A2 x 103) for compound 2. The anisotropic displacement factor exponent takes the form: -2 pi^2 [ h^2 a*^2 U11 + ... + 2 h k a* b* U12 ]

______

U11 U22 U33 U23 U13 U12

______

Co 25(1) 30(1) 30(1) 0 1(1) 0

Br(1) 79(1) 78(1) 43(1) -13(1) -8(1) -4(1)

Br(2) 247(1) 32(1) 114(1) 0 -74(1) 0

C(2) 35(2) 30(2) 33(2) 0 1(1) 0

C(15) 25(1) 34(1) 26(1) 1(1) 0(1) -1(1)

O(1) 41(1) 43(1) 42(1) -12(1) 4(1) -5(1)

C(1) 28(1) 31(1) 28(1) 0 2(1) 0

N(1) 24(1) 40(1) 33(1) 2(1) 1(1) 0(1)

O(3) 51(1) 35(1) 28(1) 1(1) -1(1) 0(1)

C(7) 35(1) 38(1) 39(1) -6(1) 2(1) -4(1)

C(14) 29(1) 53(1) 25(1) 2(1) -2(1) 2(1)

C(13) 30(1) 58(2) 28(1) 6(1) 4(1) 5(1)

O(2) 100(2) 50(1) 44(1) 2(1) -18(1) -13(1)

C(6) 32(1) 43(1) 41(1) -6(1) 1(1) -1(1)

C(12) 69(2) 37(1) 51(2) -4(1) -11(1) 1(1)

C(16) 27(1) 73(2) 25(1) 1(1) 0(1) 1(1)

C(10) 45(1) 51(2) 38(1) -10(1) 0(1) -2(1)

C(3) 55(2) 39(1) 38(1) -1(1) -7(1) 1(1)

C(17) 26(1) 70(2) 30(1) -1(1) -5(1) 1(1)

C(8) 75(2) 35(1) 44(1) -5(1) 4(1) -7(1)

C(9) 77(2) 45(2) 41(1) 2(1) 2(1) -3(1)

C(4) 78(2) 41(2) 51(2) -8(1) -15(2) -3(1)

C(11) 77(2) 40(2) 55(2) -13(1) -14(2) -2(1)

C(5) 84(3) 33(2) 65(3) 0 -17(2) 0

______

Table SVII.Hydrogen-bond geometry (Å, °) compound 1.

D—H···A D—H d(H···A) d(D···A) <(DHA)

O3-Hw1...O1 0.938 2.683(.003) 3.008(.004) 84.48(3.47)

O1-H1...O4 0.938 1.823(.041) 2.683(.003) 173.51(5.64)

C3-H3...O1 0.930 2.481(.003) 2.774(.004) 98.41(0.30)

C8-H8...O2 0.930 2.481(.003) 2.795(.005) 98.41(0.30)

O4-Hw2...O2 0.938 1.895(.099) 2.678(.004) 172.45(7.98)

O3-Hw3...O1 0.938 2.813(.037) 2.947(.003) 90.49(2.82

Table SVIII.Hydrogen-bond geometry (Å, °) compound2.

D—H···A D—H d(H···A) d(D···A) <(DHA)

C13-H13...O1 0.930 2.627(.002) 3.080(.003) 110.65(0.15)

C12-H12...O2 0.930 2.502(.003) 2.790(.004) 98.15(0.20)

C3-H3...O3 0.930 2.560(.002) 2.839(.003) 97.73(0.17)

C8-H8...O1 0.930 2.458(.003) 2.761(.004) 99.00(0.19)

O2-H2...O2 0.892 1.575(.051) 2.433(.003) 160.12(2.79)