Table 2.Crystal data and structure refinement for 1.

Identification code ch00m3

Empirical formula C36 H30 As2 Cl3.33 N0.67 O0.67 Re

Formula weight 936.81

Temperature 293(2) K

Wavelength 0.71073 A

Crystal system, space group ?, ?

Unit cell dimensions a = 12.077(2) A alpha = 65.56(3) deg.

b = 14.143(3) A beta = 83.34(3) deg.

c = 16.605(3) A gamma = 87.88(3) deg.

Volume 2564.5(8) A^3

Z, Calculated density 3, 1.820 Mg/m^3

Absorption coefficient 5.763 mm^-1

F(000) 1361

Crystal size ? x ? x ? mm

Theta range for data collection1.36 to 25.05 deg.

Index ranges -14<=h<=14, 0<=k<=15, -18<=l<=18

Reflections collected / unique 8833 / 8535 [R(int) = 0.0207]

Completeness to 2theta = 25.05 93.9%

Refinement method Full-matrix least-squares on F^2

Data / restraints / parameters 8535 / 0 / 593

Goodness-of-fit on F² 1.169

Final R indices [I>2sigma(I)] R1 = 0.0490, wR2 = 0.1031

R indices (all data) R1 = 0.0730, wR2 = 0.1146

Extinction coefficient 0.00130(9)

Largest diff. peak and hole 1.160 and -1.403 e.A^-3

Table 3. Atomic coordinates ( x 10^4) and equivalent isotropic

displacement parameters (A^2 x 10^3) for 1.

U(eq) is defined as one third of the trace of the orthogonalized

Uij tensor.

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x y z U(eq)

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Re(1) 5000 5000 5000 33(1)

Re(2) 8468(1) 8380(1) 8367(1) 32(1)

Cl(1) 5145(2) 6260(2) 3517(2) 71(1)

Cl(2) 4804(2) 6334(2) 5481(2) 71(1)

Cl(3) 8399(2) 7186(2) 9883(2) 51(1)

Cl(4) 8871(2) 6966(2) 7999(2) 50(1)

Cl(5) 8032(2) 9689(2) 8860(2) 57(1)

N(1) 8529(9) 9316(8) 7116(7) 49(3)

O(1) 8523(9) 9670(9) 6592(7) 82(3)

As(1) 2835(1) 4920(1) 5121(1) 35(1)

As(2) 6320(1) 8182(1) 8423(1) 35(1)

As(3) 10628(1) 8520(1) 8344(1) 34(1)

C(1) 2032(7) 4638(6) 6284(5) 39(2)

C(2) 2476(8) 4962(8) 6868(7) 58(3)

C(3) 1874(9) 4801(9) 7678(7) 69(3)

C(4) 830(8) 4313(9) 7914(7) 60(3)

C(5) 432(8) 3996(9) 7332(7) 65(3)

C(6) 1003(7) 4148(8) 6524(6) 54(2)

C(7) 2170(7) 6177(6) 4338(6) 40(2)

C(8) 1451(8) 6739(7) 4674(6) 51(2)

C(9) 971(9) 7644(8) 4105(8) 69(3)

C(10) 1207(9) 7981(8) 3199(7) 66(3)

C(11) 1942(8) 7428(8) 2859(6) 57(3)

C(12) 2421(7) 6542(8) 3419(6) 52(2)

C(13) 2247(7) 3846(7) 4837(6) 42(2)

C(14) 1549(8) 4057(8) 4189(7) 56(2)

C(15) 1170(9) 3273(10) 3996(8) 73(3)

C(16) 1519(10) 2278(10) 4434(9) 77(4)

C(17) 2207(10) 2056(9) 5100(10) 82(4)

C(18) 2593(8) 2835(8) 5296(7) 59(3)

C(19) 5758(7) 9290(7) 7391(5) 41(2)

C(20) 6095(7) 10305(6) 7171(6) 46(2)

C(21) 5701(8) 11110(8) 6451(7) 57(2)

C(22) 5006(8) 10881(8) 5939(6) 60(3)

C(23) 4668(8) 9886(8) 6163(7) 60(3)

C(24) 5064(7) 9065(7) 6901(6) 50(2)

C(25) 5430(7) 8316(6) 9418(5) 38(2)

C(26) 5665(8) 7710(9) 10281(6) 58(3)

C(27) 5050(10) 7864(10) 10981(7) 72(3)

C(28) 4229(9) 8597(9) 10823(8) 65(3)

C(29) 4000(8) 9189(8) 9975(8) 64(3)

C(30) 4597(7) 9052(7) 9279(7) 53(2)

C(31) 5759(7) 6943(6) 8376(6) 40(2)

C(32) 4874(8) 6379(7) 8959(7) 56(2)

C(33) 4447(9) 5534(8) 8865(8) 64(3)

C(34) 4902(10) 5261(8) 8193(8) 68(3)

C(35) 5793(9) 5832(8) 7601(8) 63(3)

C(36) 6207(8) 6677(7) 7696(6) 47(2)

C(37) 11448(7) 8392(7) 7312(6) 46(2)

C(38) 11183(9) 9058(10) 6481(7) 75(3)

C(39) 11738(11) 8950(13) 5727(8) 95(5)

C(40) 12535(12) 8204(12) 5826(11) 91(5)

C(41) 12807(11) 7600(10) 6641(10) 88(4)

C(42) 12270(9) 7680(8) 7400(8) 70(3)

C(43) 11235(6) 7398(6) 9328(6) 39(2)

C(44) 11045(7) 6370(7) 9473(6) 47(2)

C(45) 11492(8) 5570(7) 10142(7) 58(3)

C(46) 12107(9) 5768(9) 10702(7) 67(3)

C(47) 12287(9) 6777(9) 10571(7) 71(3)

C(48) 11847(8) 7613(8) 9888(6) 56(2)

C(49) 11262(7) 9770(6) 8318(6) 39(2)

C(50) 10749(8) 10254(7) 8833(6) 52(2)

C(51) 11200(9) 11144(8) 8823(8) 65(3)

C(52) 12177(9) 11555(8) 8294(8) 67(3)

C(53) 12691(8) 11092(8) 7785(7) 63(3)

C(54) 12244(8) 10205(7) 7787(7) 52(2)

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Table 4. Selected bond lengths [A] and angles [deg] for 1.

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Symmetry transformations used to generate equivalent atoms:

Table 5. Bond lengths [A] and angles [deg] for 1.

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Re(1)-Cl(2)#1 2.329(3)

Re(1)-Cl(2) 2.329(3)

Re(1)-Cl(1) 2.358(3)

Re(1)-Cl(1)#1 2.358(3)

Re(1)-As(1)#1 2.6025(9)

Re(1)-As(1) 2.6025(9)

Re(2)-N(1) 1.942(10)

Re(2)-Cl(5) 2.337(3)

Re(2)-Cl(4) 2.340(2)

Re(2)-Cl(3) 2.375(2)

Re(2)-As(2) 2.6063(10)

Re(2)-As(3) 2.6181(10)

N(1)-O(1) 0.805(12)

As(1)-C(7) 1.929(8)

As(1)-C(13) 1.945(8)

As(1)-C(1) 1.946(8)

As(2)-C(31) 1.937(8)

As(2)-C(25) 1.936(8)

As(2)-C(19) 1.955(8)

As(3)-C(43) 1.941(8)

As(3)-C(37) 1.950(8)

As(3)-C(49) 1.935(8)

C(1)-C(2) 1.394(12)

C(1)-C(6) 1.381(11)

C(2)-C(3) 1.385(13)

C(3)-C(4) 1.395(14)

C(4)-C(5) 1.359(14)

C(5)-C(6) 1.370(13)

C(7)-C(8) 1.377(12)

C(7)-C(12) 1.393(12)

C(8)-C(9) 1.392(13)

C(9)-C(10) 1.375(15)

C(10)-C(11) 1.385(15)

C(11)-C(12) 1.370(13)

C(13)-C(18) 1.389(13)

C(13)-C(14) 1.372(12)

C(14)-C(15) 1.381(14)

C(15)-C(16) 1.367(16)

C(16)-C(17) 1.385(17)

C(17)-C(18) 1.381(14)

C(19)-C(24) 1.363(12)

C(19)-C(20) 1.391(12)

C(20)-C(21) 1.385(12)

C(21)-C(22) 1.395(14)

C(22)-C(23) 1.364(14)

C(23)-C(24) 1.412(12)

C(25)-C(26) 1.389(12)

C(25)-C(30) 1.388(12)

C(26)-C(27) 1.397(14)

C(27)-C(28) 1.372(16)

C(28)-C(29) 1.364(15)

C(29)-C(30) 1.368(13)

C(31)-C(32) 1.378(12)

C(31)-C(36) 1.379(12)

C(32)-C(33) 1.392(13)

C(33)-C(34) 1.378(15)

C(34)-C(35) 1.391(15)

C(35)-C(36) 1.387(13)

C(37)-C(42) 1.363(14)

C(37)-C(38) 1.379(14)

C(38)-C(39) 1.412(16)

C(39)-C(40) 1.373(19)

C(40)-C(41) 1.339(19)

C(41)-C(42) 1.394(15)

C(43)-C(48) 1.384(12)

C(43)-C(44) 1.394(12)

C(44)-C(45) 1.364(12)

C(45)-C(46) 1.373(14)

C(46)-C(47) 1.373(15)

C(47)-C(48) 1.396(13)

C(49)-C(50) 1.383(12)

C(49)-C(54) 1.388(12)

C(50)-C(51) 1.383(13)

C(51)-C(52) 1.374(15)

C(52)-C(53) 1.355(15)

C(53)-C(54) 1.383(13)

Cl(2)#1-Re(1)-Cl(2) 180.0

Cl(2)#1-Re(1)-Cl(1) 91.06(11)

Cl(2)-Re(1)-Cl(1) 88.94(11)

Cl(2)#1-Re(1)-Cl(1)#1 88.94(11)

Cl(2)-Re(1)-Cl(1)#1 91.06(11)

Cl(1)-Re(1)-Cl(1)#1 180.0

Cl(2)#1-Re(1)-As(1)#1 87.58(7)

Cl(2)-Re(1)-As(1)#1 92.42(7)

Cl(1)-Re(1)-As(1)#1 87.08(8)

Cl(1)#1-Re(1)-As(1)#1 92.92(8)

Cl(2)#1-Re(1)-As(1) 92.42(7)

Cl(2)-Re(1)-As(1) 87.58(7)

Cl(1)-Re(1)-As(1) 92.92(8)

Cl(1)#1-Re(1)-As(1) 87.08(8)

As(1)#1-Re(1)-As(1) 180.0

N(1)-Re(2)-Cl(5) 94.0(3)

N(1)-Re(2)-Cl(4) 90.8(3)

Cl(5)-Re(2)-Cl(4) 175.12(9)

N(1)-Re(2)-Cl(3) 178.0(3)

Cl(5)-Re(2)-Cl(3) 87.92(9)

Cl(4)-Re(2)-Cl(3) 87.27(9)

N(1)-Re(2)-As(2) 89.6(3)

Cl(5)-Re(2)-As(2) 85.49(7)

Cl(4)-Re(2)-As(2) 93.69(7)

Cl(3)-Re(2)-As(2) 90.25(7)

N(1)-Re(2)-As(3) 91.8(3)

Cl(5)-Re(2)-As(3) 95.39(7)

Cl(4)-Re(2)-As(3) 85.31(7)

Cl(3)-Re(2)-As(3) 88.31(7)

As(2)-Re(2)-As(3) 178.29(3)

O(1)-N(1)-Re(2) 175.3(18)

C(7)-As(1)-C(13) 103.9(4)

C(7)-As(1)-C(1) 103.8(4)

C(13)-As(1)-C(1) 102.1(3)

C(7)-As(1)-Re(1) 114.2(2)

C(13)-As(1)-Re(1) 114.6(2)

C(1)-As(1)-Re(1) 116.7(2)

C(31)-As(2)-C(25) 105.3(3)

C(31)-As(2)-C(19) 102.4(3)

C(25)-As(2)-C(19) 103.0(4)

C(31)-As(2)-Re(2) 118.0(2)

C(25)-As(2)-Re(2) 115.7(2)

C(19)-As(2)-Re(2) 110.5(2)

C(43)-As(3)-C(37) 102.2(4)

C(43)-As(3)-C(49) 104.6(3)

C(37)-As(3)-C(49) 102.8(4)

C(43)-As(3)-Re(2) 113.6(2)

C(37)-As(3)-Re(2) 112.3(3)

C(49)-As(3)-Re(2) 119.3(2)

C(2)-C(1)-C(6) 119.6(8)

C(2)-C(1)-As(1) 120.2(6)

C(6)-C(1)-As(1) 120.2(7)

C(1)-C(2)-C(3) 119.7(9)

C(4)-C(3)-C(2) 120.4(9)

C(3)-C(4)-C(5) 118.1(9)

C(6)-C(5)-C(4) 123.0(9)

C(5)-C(6)-C(1) 119.2(9)

C(8)-C(7)-C(12) 118.7(8)

C(8)-C(7)-As(1) 121.0(7)

C(12)-C(7)-As(1) 120.3(7)

C(9)-C(8)-C(7) 120.7(9)

C(8)-C(9)-C(10) 119.9(10)

C(11)-C(10)-C(9) 119.6(10)

C(10)-C(11)-C(12) 120.4(9)

C(11)-C(12)-C(7) 120.6(9)

C(18)-C(13)-C(14) 119.8(9)

C(18)-C(13)-As(1) 117.4(7)

C(14)-C(13)-As(1) 122.8(7)

C(15)-C(14)-C(13) 120.9(11)

C(14)-C(15)-C(16) 119.8(11)

C(17)-C(16)-C(15) 119.5(10)

C(16)-C(17)-C(18) 120.9(12)

C(13)-C(18)-C(17) 119.0(10)

C(24)-C(19)-C(20) 121.4(8)

C(24)-C(19)-As(2) 120.6(7)

C(20)-C(19)-As(2) 118.0(6)

C(21)-C(20)-C(19) 119.5(9)

C(22)-C(21)-C(20) 119.1(9)

C(21)-C(22)-C(23) 121.0(9)

C(24)-C(23)-C(22) 119.8(9)

C(19)-C(24)-C(23) 119.0(9)

C(26)-C(25)-C(30) 119.2(8)

C(26)-C(25)-As(2) 119.8(7)

C(30)-C(25)-As(2) 120.8(7)

C(27)-C(26)-C(25) 118.5(10)

C(26)-C(27)-C(28) 120.9(11)

C(29)-C(28)-C(27) 120.4(10)

C(28)-C(29)-C(30) 119.6(10)

C(29)-C(30)-C(25) 121.4(10)

C(32)-C(31)-C(36) 120.0(8)

C(32)-C(31)-As(2) 121.5(7)

C(36)-C(31)-As(2) 118.4(7)

C(31)-C(32)-C(33) 119.7(10)

C(34)-C(33)-C(32) 120.3(10)

C(33)-C(34)-C(35) 120.0(9)

C(36)-C(35)-C(34) 119.1(10)

C(35)-C(36)-C(31) 120.8(9)

C(42)-C(37)-C(38) 120.5(10)

C(42)-C(37)-As(3) 121.6(8)

C(38)-C(37)-As(3) 117.8(8)

C(39)-C(38)-C(37) 118.6(12)

C(38)-C(39)-C(40) 120.3(13)

C(39)-C(40)-C(41) 119.5(12)

C(42)-C(41)-C(40) 121.7(13)

C(41)-C(42)-C(37) 119.3(12)

C(48)-C(43)-C(44) 119.9(8)

C(48)-C(43)-As(3) 120.3(7)

C(44)-C(43)-As(3) 119.8(6)

C(45)-C(44)-C(43) 120.9(9)

C(46)-C(45)-C(44) 120.0(9)

C(45)-C(46)-C(47) 119.5(9)

C(48)-C(47)-C(46) 121.7(9)

C(47)-C(48)-C(43) 117.9(9)

C(50)-C(49)-C(54) 118.1(8)

C(50)-C(49)-As(3) 120.8(6)

C(54)-C(49)-As(3) 121.1(7)

C(51)-C(50)-C(49) 121.2(9)

C(52)-C(51)-C(50) 119.6(10)

C(51)-C(52)-C(53) 120.1(9)

C(54)-C(53)-C(52) 120.8(10)

C(53)-C(54)-C(49) 120.3(9)

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Symmetry transformations used to generate equivalent atoms:

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

Table 6. Anisotropic displacement parameters (A^2 x 10^3) for 1.

The anisotropic displacement factor exponent takes the form:

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

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U11 U22 U33 U23 U13 U12

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Re(1) 32(1) 33(1) 31(1) -11(1) -4(1) 2(1)

Re(2) 35(1) 32(1) 29(1) -12(1) -4(1) 2(1)

Cl(1) 62(2) 78(2) 70(2) -28(2) -10(1) 8(1)

Cl(2) 60(2) 76(2) 75(2) -30(2) -2(1) -5(1)

Cl(3) 55(1) 53(1) 38(1) -13(1) -4(1) 4(1)

Cl(4) 59(1) 48(1) 52(1) -28(1) -14(1) 6(1)

Cl(5) 60(1) 57(2) 59(2) -28(1) -10(1) 5(1)

N(1) 36(4) 47(6) 80(8) -41(6) -14(6) 11(4)

O(1) 53(5) 92(9) 110(9) -55(8) 6(7) 2(5)

As(1) 32(1) 40(1) 35(1) -16(1) -5(1) 0(1)

As(2) 36(1) 34(1) 34(1) -13(1) -4(1) 2(1)

As(3) 36(1) 32(1) 35(1) -14(1) -4(1) 1(1)

C(1) 39(4) 38(5) 34(5) -9(4) -3(3) 2(3)

C(2) 47(5) 79(7) 57(6) -39(6) 2(5) -13(5)

C(3) 72(7) 91(9) 59(7) -49(6) 7(5) -12(6)

C(4) 53(6) 84(8) 42(6) -26(5) 0(4) 0(5)

C(5) 40(5) 89(8) 57(7) -21(6) 2(5) -9(5)

C(6) 38(5) 74(7) 48(6) -24(5) -5(4) -10(4)

C(7) 38(4) 41(5) 40(5) -13(4) -7(4) -5(4)

C(8) 55(5) 48(6) 43(5) -11(4) -4(4) 2(4)

C(9) 66(7) 40(6) 88(9) -13(6) -6(6) 10(5)

C(10) 69(7) 47(6) 63(7) -2(5) -17(5) 5(5)

C(11) 64(6) 53(6) 35(5) 4(4) -6(4) -21(5)

C(12) 47(5) 58(6) 49(6) -21(5) -6(4) 4(4)

C(13) 37(4) 51(6) 44(5) -27(4) 1(4) -3(4)

C(14) 54(6) 70(7) 58(6) -39(5) -7(5) -2(5)

C(15) 63(7) 105(10) 70(8) -55(7) -4(6) -17(7)

C(16) 69(7) 85(9) 107(10) -70(8) -1(7) -11(6)

C(17) 71(8) 56(7) 129(12) -54(8) 8(8) -6(6)

C(18) 58(6) 49(6) 74(7) -27(5) -15(5) -3(5)

C(19) 37(4) 49(5) 34(5) -14(4) -2(3) 1(4)

C(20) 52(5) 33(5) 45(5) -7(4) -11(4) 0(4)

C(21) 51(5) 48(6) 63(7) -13(5) -8(5) 5(4)

C(22) 61(6) 63(7) 44(6) -10(5) -15(5) 7(5)

C(23) 58(6) 67(7) 51(6) -14(5) -24(5) -2(5)

C(24) 49(5) 48(6) 55(6) -20(5) -15(4) -2(4)

C(25) 40(4) 41(5) 36(5) -19(4) 3(3) -5(4)

C(26) 48(5) 83(8) 39(5) -23(5) 2(4) -2(5)

C(27) 73(7) 101(10) 37(6) -26(6) 13(5) -28(7)

C(28) 63(7) 68(7) 69(8) -41(6) 23(6) -21(6)

C(29) 55(6) 58(7) 81(8) -39(6) 25(6) -10(5)

C(30) 51(5) 42(5) 64(6) -24(5) 3(5) -2(4)

C(31) 38(4) 35(5) 48(5) -16(4) -13(4) 9(3)

C(32) 63(6) 49(6) 54(6) -21(5) 1(5) -8(5)

C(33) 65(7) 47(6) 72(7) -12(5) -15(5) -11(5)

C(34) 86(8) 45(6) 89(9) -38(6) -33(7) 1(5)

C(35) 71(7) 60(7) 74(8) -40(6) -28(6) 13(5)

C(36) 51(5) 51(6) 49(6) -28(5) -10(4) 1(4)

C(37) 47(5) 50(6) 45(5) -27(4) 9(4) -10(4)

C(38) 58(6) 110(10) 45(6) -20(6) -3(5) -2(6)

C(39) 83(9) 156(15) 40(7) -34(8) 7(6) -41(9)

C(40) 89(10) 109(12) 104(12) -83(10) 39(9) -39(8)

C(41) 95(9) 76(9) 100(11) -57(8) 48(8) -19(7)

C(42) 71(7) 52(7) 89(9) -36(6) 15(6) -5(5)

C(43) 37(4) 36(5) 44(5) -16(4) -9(4) 1(3)

C(44) 42(5) 43(5) 56(6) -17(4) -14(4) -1(4)

C(45) 51(6) 36(5) 72(7) -7(5) -10(5) 4(4)

C(46) 62(6) 60(7) 62(7) -4(5) -25(5) 1(5)

C(47) 76(7) 69(8) 62(7) -13(6) -38(6) -6(6)

C(48) 58(6) 51(6) 53(6) -12(5) -17(5) -6(4)

C(49) 39(4) 37(5) 41(5) -14(4) -13(4) 1(3)

C(50) 55(6) 56(6) 49(6) -26(5) -6(4) -9(4)

C(51) 65(7) 65(7) 85(8) -50(6) -15(6) 3(5)

C(52) 74(7) 43(6) 91(9) -31(6) -24(6) -12(5)

C(53) 55(6) 56(7) 77(8) -26(6) -3(5) -14(5)

C(54) 53(5) 43(6) 60(6) -23(5) 1(5) -7(4)

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Table 7. Hydrogen coordinates ( x 10^4) and isotropic

displacement parameters (A^2 x 10^3) for 1.

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x y z U(eq)

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H(2A) 3191 5303 6707 70

H(3A) 2177 5025 8080 83

H(4A) 418 4195 8478 72

H(5A) -283 3655 7493 78

H(6A) 700 3924 6122 64

H(8A) 1278 6501 5306 62

H(9A) 465 8028 4343 83

H(10A) 874 8603 2805 79

H(11A) 2116 7666 2226 69

H(12A) 2927 6158 3181 62

H(14A) 1313 4757 3874 68

H(15A) 674 3426 3547 87

H(16A) 1260 1731 4301 92

H(17A) 2444 1355 5416 98

H(18A) 3089 2681 5745 71

H(20A) 6586 10454 7520 55

H(21A) 5924 11814 6296 68

H(22A) 4737 11436 5436 72

H(23A) 4176 9737 5815 72

H(24A) 4841 8361 7055 60

H(26A) 6238 7197 10388 70

H(27A) 5207 7444 11579 87

H(28A) 3814 8689 11314 78

H(29A) 3427 9702 9868 77

H(30A) 4440 9473 8681 63

H(32A) 4557 6563 9431 67

H(33A) 3838 5133 9275 77

H(34A) 4610 4676 8130 82

H(35A) 6110 5648 7129 75

H(36A) 6816 7078 7287 57

H(38A) 10616 9571 6415 90

H(39A) 11549 9399 5145 114

H(40A) 12912 8140 5310 109

H(41A) 13373 7087 6706 105

H(42A) 12460 7232 7982 85

H(44A) 10613 6228 9085 57

H(45A) 11371 4866 10229 70

H(46A) 12417 5207 11177 80

H(47A) 12719 6920 10960 85

H(48A) 11968 8317 9802 68

H(50A) 10065 9964 9199 62

H(51A) 10834 11468 9186 78

H(52A) 12494 12169 8291 80

H(53A) 13375 11382 7419 76

H(54A) 12611 9881 7424 62

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Table 8. Selected torsion angles [deg] for 1.

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