Supplementary Material
Selective Oxidation of Nonrefractory and Refractory Sulfides by Cyclopentadienyl Molybdenum Acetylide Complexes as Efficient Catalysts
Macchindra G. Chandgude,aAnkush V. Biradar,a Trupti V. Kotbagi,a Vedavati G. Puranik,b Mohan K. Dongare,a Shubhangi B. Umbarkar*a
Figure S1: Packing diagram of catalyst 1
Figure S2.Intra and intermolecular (Cp)C-H….C bonding in compound1
Figure S3.Packing of compound 1, in a zig-zag manner when viewed down a-axis
Figure S4: Packing diagram of catalyst 2.
Figure S5. Packing of complex 2 down a-axis
Figure S6. Packing of Complex 2 down b-axis
Supplementary Tables
Table S1. Crystal data and structure refinement for compound1.
Empirical formula C16 H10 Mo O3
Formula weight 346.18
Temperature 297(2) K
Wavelength 0.71073 Å
Crystal system Monoclinic
Space group P21/c
Unit cell dimensionsa = 6.7308(4) Å= 90°.
b = 11.6071(6) Å= 93.0460(10)°.
c = 17.9494(10) Å = 90°.
Volume1400.32(14) Å3
Z4
Density (calculated)1.642 g/cc
Absorption coefficient0.939 mm-1
F(000)688
Crystal size0.32 x 0.24 x 0.18 mm3
Theta range for data collection2.09 to 25.00°.
Index ranges-8<=h<=7, -13<=k<=13, -20<=l<=21
Reflections collected9068
Independent reflections2324 [R(int) = 0.0288]
Completeness to theta = 25.00°95.0 %
Absorption correctionSemi-empirical from equivalents
Max. and min. transmission0.8492 and 0.7532
Refinement methodFull-matrix least-squares on F2
Data / restraints / parameters2324 / 0 / 181
Goodness-of-fit on F21.274
Final R indices [I>2sigma(I)]R1 = 0.0342, wR2 = 0.1075
R indices (all data)R1 = 0.0390, wR2 = 0.1098
Largest diff. peak and hole0.474 and -0.359 e.Å-3
Table S2. Atomic coordinates (x 104) and equivalent isotropic displacement parameters (Å2x 103) for 1.
U(eq) is defined as one third of the trace of the orthogonalized Uij tensor.
______
xyzU(eq)
______
Mo(1) -8(1) 11178(1) 1576(1) 44(1)
O(1) 2396(6) 10010(4) 2901(2) 80(1)
O(2) 2654(6) 11635(4) 242(2) 88(1)
O(3) 2541(7) 13204(4) 2245(3) 97(1)
C(1) 1550(8) 10453(4) 2423(3) 58(1)
C(2) 1740(7) 11469(5) 739(3) 59(1)
C(3) 1586(8) 12482(5) 1995(3) 64(1)
C(4) -2889(8) 11174(5) 835(3) 64(1)
C(5) -2709(7) 12245(5) 1175(3) 67(2)
C(6) -2829(7) 12085(5) 1945(3) 66(1)
C(7) -3120(7) 10928(5) 2076(3) 63(1)
C(8) -3162(7) 10367(5) 1395(3) 64(1)
C(9) 951(7) 9514(4) 1254(3) 51(1)
C(10) 1460(7) 8557(4) 1121(3) 53(1)
C(11) 1996(7) 7385(4) 989(2) 47(1)
C(12) 3937(7) 7062(5) 909(3) 58(1)
C(13) 4425(9) 5937(5) 794(3) 71(2)
C(14) 3015(11) 5111(5) 768(3) 76(2)
C(15) 1086(10) 5414(5) 846(3) 78(2)
C(16) 572(8) 6534(5) 957(3) 64(1)
______
Table S3. Bond lengths [Å] and angles [°] for 1
______
Mo(1)-C(3) 1.980(6)
Mo(1)-C(2) 1.986(6)
Mo(1)-C(1) 1.987(6)
Mo(1)-C(9) 2.125(5)
Mo(1)-C(5) 2.285(5)
Mo(1)-C(4) 2.292(5)
Mo(1)-C(6) 2.300(5)
Mo(1)-C(8) 2.329(5)
Mo(1)-C(7) 2.340(5)
O(1)-C(1) 1.129(6)
O(2)-C(2) 1.127(6)
O(3)-C(3) 1.134(6)
C(4)-C(5) 1.387(7)
C(4)-C(8) 1.393(7)
C(4)-H(4) 0.9300
C(5)-C(6) 1.401(7)
C(5)-H(5) 0.9300
C(6)-C(7) 1.379(8)
C(6)-H(6) 0.9300
C(7)-C(8) 1.384(7)
C(7)-H(7) 0.9300
C(8)-H(8) 0.9300
C(9)-C(10) 1.191(6)
C(10)-C(11) 1.430(7)
C(11)-C(12) 1.374(6)
C(11)-C(16) 1.376(7)
C(12)-C(13) 1.366(7)
C(12)-H(12) 0.9300
C(13)-C(14) 1.348(8)
C(13)-H(13) 0.9300
C(14)-C(15) 1.359(9)
C(14)-H(14) 0.9300
C(15)-C(16) 1.362(8)
C(15)-H(15) 0.9300
C(16)-H(16) 0.9300
C(3)-Mo(1)-C(2) 80.0(2)
C(3)-Mo(1)-C(1) 77.3(2)
C(2)-Mo(1)-C(1) 109.9(2)
C(3)-Mo(1)-C(9) 129.1(2)
C(2)-Mo(1)-C(9) 75.4(2)
C(1)-Mo(1)-C(9) 70.60(18)
C(3)-Mo(1)-C(5) 96.4(2)
C(2)-Mo(1)-C(5) 99.4(2)
C(1)-Mo(1)-C(5) 148.1(2)
C(9)-Mo(1)-C(5) 130.9(2)
C(3)-Mo(1)-C(4) 130.2(2)
C(2)-Mo(1)-C(4) 94.5(2)
C(1)-Mo(1)-C(4) 147.0(2)
C(9)-Mo(1)-C(4) 95.78(19)
C(5)-Mo(1)-C(4) 35.29(19)
C(3)-Mo(1)-C(6) 88.8(2)
C(2)-Mo(1)-C(6) 132.2(2)
C(1)-Mo(1)-C(6) 112.6(2)
C(9)-Mo(1)-C(6) 139.6(2)
C(5)-Mo(1)-C(6) 35.58(19)
C(4)-Mo(1)-C(6) 58.8(2)
C(3)-Mo(1)-C(8) 146.4(2)
C(2)-Mo(1)-C(8) 122.4(2)
C(1)-Mo(1)-C(8) 112.1(2)
C(9)-Mo(1)-C(8) 83.27(18)
C(5)-Mo(1)-C(8) 58.1(2)
C(4)-Mo(1)-C(8) 35.08(19)
C(6)-Mo(1)-C(8) 57.6(2)
C(3)-Mo(1)-C(7) 115.3(2)
C(2)-Mo(1)-C(7) 152.8(2)
C(1)-Mo(1)-C(7) 95.8(2)
C(9)-Mo(1)-C(7) 106.43(19)
C(5)-Mo(1)-C(7) 58.28(19)
C(4)-Mo(1)-C(7) 58.36(19)
C(6)-Mo(1)-C(7) 34.57(19)
C(8)-Mo(1)-C(7) 34.49(18)
O(1)-C(1)-Mo(1) 177.7(5)
O(2)-C(2)-Mo(1) 176.7(5)
O(3)-C(3)-Mo(1) 177.8(5)
C(5)-C(4)-C(8) 107.3(5)
C(5)-C(4)-Mo(1) 72.1(3)
C(8)-C(4)-Mo(1) 73.9(3)
C(5)-C(4)-H(4) 126.4
C(8)-C(4)-H(4) 126.4
Mo(1)-C(4)-H(4) 119.5
C(4)-C(5)-C(6) 107.9(5)
C(4)-C(5)-Mo(1) 72.6(3)
C(6)-C(5)-Mo(1) 72.8(3)
C(4)-C(5)-H(5) 126.1
C(6)-C(5)-H(5) 126.1
Mo(1)-C(5)-H(5) 120.3
C(7)-C(6)-C(5) 108.2(5)
C(7)-C(6)-Mo(1) 74.3(3)
C(5)-C(6)-Mo(1) 71.6(3)
C(7)-C(6)-H(6) 125.9
C(5)-C(6)-H(6) 125.9
Mo(1)-C(6)-H(6) 120.0
C(6)-C(7)-C(8) 107.7(5)
C(6)-C(7)-Mo(1) 71.1(3)
C(8)-C(7)-Mo(1) 72.3(3)
C(6)-C(7)-H(7) 126.1
C(8)-C(7)-H(7) 126.1
Mo(1)-C(7)-H(7) 122.1
C(7)-C(8)-C(4) 108.8(5)
C(7)-C(8)-Mo(1) 73.2(3)
C(4)-C(8)-Mo(1) 71.0(3)
C(7)-C(8)-H(8) 125.6
C(4)-C(8)-H(8) 125.6
Mo(1)-C(8)-H(8) 121.9
C(10)-C(9)-Mo(1) 175.5(4)
C(9)-C(10)-C(11) 176.9(5)
C(12)-C(11)-C(16) 117.6(4)
C(12)-C(11)-C(10) 121.8(4)
C(16)-C(11)-C(10) 120.6(5)
C(13)-C(12)-C(11) 121.0(5)
C(13)-C(12)-H(12) 119.5
C(11)-C(12)-H(12) 119.5
C(14)-C(13)-C(12) 120.7(6)
C(14)-C(13)-H(13) 119.6
C(12)-C(13)-H(13) 119.6
C(13)-C(14)-C(15) 119.1(5)
C(13)-C(14)-H(14) 120.4
C(15)-C(14)-H(14) 120.4
C(14)-C(15)-C(16) 120.9(6)
C(14)-C(15)-H(15) 119.5
C(16)-C(15)-H(15) 119.5
C(15)-C(16)-C(11) 120.6(5)
C(15)-C(16)-H(16) 119.7
C(11)-C(16)-H(16) 119.7
______
Table S4. Anisotropic displacement parameters (Å2x 103) for 1.
The anisotropic displacement factor exponent takes the form: -22[ h2a*2U11 + ... + 2 h k a* b* U12 ]
______
U11U22U33U23U13U12
______
Mo(1)43(1) 43(1)46(1) 0(1)2(1) 1(1)
O(1)93(3) 83(3)60(2) 4(2)-18(2) 21(2)
O(2)59(2) 131(4)74(3) 19(3)17(2) -8(2)
O(3)94(3) 68(3)126(4) -23(3)-15(3) -19(2)
C(1)60(3) 61(3)53(3) -7(2)3(2) 7(2)
C(2)45(3) 67(3)64(3) 5(3)2(2) -1(2)
C(3)64(3) 56(3)72(3) -2(3)-1(3) 2(3)
C(4)47(3) 92(4)52(3) 4(3)-4(2) 5(3)
C(5)51(3) 62(3)89(4) 23(3)3(3) 11(2)
C(6)54(3) 70(4)73(4) -14(3)11(3) 12(3)
C(7)49(3) 76(4)63(3) 10(3)12(2) 1(3)
C(8)41(3) 61(3)91(4) -5(3)3(3) -5(2)
C(9)48(3) 53(3)51(3) -4(2)4(2) 3(2)
C(10)54(3) 58(3)49(3) -1(2)3(2) 1(2)
C(11)59(3) 46(3)37(2) -1(2)5(2) 2(2)
C(12)55(3) 65(3)55(3) -5(2)4(2) 1(2)
C(13)74(4) 74(4)65(3) -1(3)15(3) 22(3)
C(14)118(5) 52(3)60(3) -4(3)22(3) 17(3)
C(15)98(5) 63(4)75(4) -9(3)11(3) -15(3)
C(16)60(3) 60(3)72(3) -4(3)3(3) 0(3)
______
Table S5. Hydrogen coordinates ( x 104) and isotropic displacement parameters (Å2x 103) for 1
______
x y z U(eq)
______
H(4) -2836 11023 328 77
H(5) -2540 12945 935 81
H(6) -2730 12660 2306 79
H(7) -3261 10586 2539 75
H(8) -3344 9580 1323 77
H(12) 4932 7619 933 70
H(13) 5745 5737 734 85
H(14) 3356 4344 697 91
H(15) 105 4850 824 94
H(16) -755 6724 1011 77
______
Table S6. Torsion angles [°] for 1
______
C(3)-Mo(1)-C(1)-O(1)169(11)
C(2)-Mo(1)-C(1)-O(1)-117(11)
C(9)-Mo(1)-C(1)-O(1)-51(11)
C(5)-Mo(1)-C(1)-O(1)87(11)
C(4)-Mo(1)-C(1)-O(1)18(11)
C(6)-Mo(1)-C(1)-O(1)85(11)
C(8)-Mo(1)-C(1)-O(1)23(11)
C(7)-Mo(1)-C(1)-O(1)54(11)
C(3)-Mo(1)-C(2)-O(2)-129(9)
C(1)-Mo(1)-C(2)-O(2)158(9)
C(9)-Mo(1)-C(2)-O(2)96(9)
C(5)-Mo(1)-C(2)-O(2)-35(9)
C(4)-Mo(1)-C(2)-O(2)1(9)
C(6)-Mo(1)-C(2)-O(2)-50(9)
C(8)-Mo(1)-C(2)-O(2)23(9)
C(7)-Mo(1)-C(2)-O(2)-2(9)
C(2)-Mo(1)-C(3)-O(3)-92(14)
C(1)-Mo(1)-C(3)-O(3)21(14)
C(9)-Mo(1)-C(3)-O(3)-30(14)
C(5)-Mo(1)-C(3)-O(3)170(14)
C(4)-Mo(1)-C(3)-O(3)-179(100)
C(6)-Mo(1)-C(3)-O(3)135(14)
C(8)-Mo(1)-C(3)-O(3)132(14)
C(7)-Mo(1)-C(3)-O(3)112(14)
C(3)-Mo(1)-C(4)-C(5)-19.2(4)
C(2)-Mo(1)-C(4)-C(5)-99.9(3)
C(1)-Mo(1)-C(4)-C(5)121.5(4)
C(9)-Mo(1)-C(4)-C(5)-175.7(3)
C(6)-Mo(1)-C(4)-C(5)37.8(3)
C(8)-Mo(1)-C(4)-C(5)114.7(5)
C(7)-Mo(1)-C(4)-C(5)78.6(3)
C(3)-Mo(1)-C(4)-C(8)-134.0(4)
C(2)-Mo(1)-C(4)-C(8)145.4(3)
C(1)-Mo(1)-C(4)-C(8)6.8(5)
C(9)-Mo(1)-C(4)-C(8)69.6(3)
C(5)-Mo(1)-C(4)-C(8)-114.7(5)
C(6)-Mo(1)-C(4)-C(8)-76.9(4)
C(7)-Mo(1)-C(4)-C(8)-36.2(3)
C(8)-C(4)-C(5)-C(6)1.3(6)
Mo(1)-C(4)-C(5)-C(6)-64.8(4)
C(8)-C(4)-C(5)-Mo(1)66.1(4)
C(3)-Mo(1)-C(5)-C(4)165.3(3)
C(2)-Mo(1)-C(5)-C(4)84.5(3)
C(1)-Mo(1)-C(5)-C(4)-118.6(5)
C(9)-Mo(1)-C(5)-C(4)5.7(4)
C(6)-Mo(1)-C(5)-C(4)-115.7(5)
C(8)-Mo(1)-C(5)-C(4)-38.0(3)
C(7)-Mo(1)-C(5)-C(4)-78.8(3)
C(3)-Mo(1)-C(5)-C(6)-78.9(4)
C(2)-Mo(1)-C(5)-C(6)-159.8(3)
C(1)-Mo(1)-C(5)-C(6)-2.9(6)
C(9)-Mo(1)-C(5)-C(6)121.4(4)
C(4)-Mo(1)-C(5)-C(6)115.7(5)
C(8)-Mo(1)-C(5)-C(6)77.7(4)
C(7)-Mo(1)-C(5)-C(6)36.9(3)
C(4)-C(5)-C(6)-C(7)-1.2(6)
Mo(1)-C(5)-C(6)-C(7)-65.8(4)
C(4)-C(5)-C(6)-Mo(1)64.7(4)
C(3)-Mo(1)-C(6)-C(7)-141.5(4)
C(2)-Mo(1)-C(6)-C(7)143.2(3)
C(1)-Mo(1)-C(6)-C(7)-65.8(4)
C(9)-Mo(1)-C(6)-C(7)20.4(5)
C(5)-Mo(1)-C(6)-C(7)115.8(5)
C(4)-Mo(1)-C(6)-C(7)78.4(4)
C(8)-Mo(1)-C(6)-C(7)36.8(3)
C(3)-Mo(1)-C(6)-C(5)102.7(4)
C(2)-Mo(1)-C(6)-C(5)27.4(5)
C(1)-Mo(1)-C(6)-C(5)178.4(3)
C(9)-Mo(1)-C(6)-C(5)-95.4(4)
C(4)-Mo(1)-C(6)-C(5)-37.5(3)
C(8)-Mo(1)-C(6)-C(5)-79.0(4)
C(7)-Mo(1)-C(6)-C(5)-115.8(5)
C(5)-C(6)-C(7)-C(8)0.6(6)
Mo(1)-C(6)-C(7)-C(8)-63.5(4)
C(5)-C(6)-C(7)-Mo(1)64.1(4)
C(3)-Mo(1)-C(7)-C(6)43.5(4)
C(2)-Mo(1)-C(7)-C(6)-76.4(6)
C(1)-Mo(1)-C(7)-C(6)122.2(3)
C(9)-Mo(1)-C(7)-C(6)-166.4(3)
C(5)-Mo(1)-C(7)-C(6)-38.0(3)
C(4)-Mo(1)-C(7)-C(6)-79.7(4)
C(8)-Mo(1)-C(7)-C(6)-116.5(5)
C(3)-Mo(1)-C(7)-C(8)160.1(3)
C(2)-Mo(1)-C(7)-C(8)40.2(6)
C(1)-Mo(1)-C(7)-C(8)-121.3(3)
C(9)-Mo(1)-C(7)-C(8)-49.8(4)
C(5)-Mo(1)-C(7)-C(8)78.5(4)
C(4)-Mo(1)-C(7)-C(8)36.8(3)
C(6)-Mo(1)-C(7)-C(8)116.5(5)
C(6)-C(7)-C(8)-C(4)0.3(6)
Mo(1)-C(7)-C(8)-C(4)-62.4(4)
C(6)-C(7)-C(8)-Mo(1)62.7(4)
C(5)-C(4)-C(8)-C(7)-1.0(6)
Mo(1)-C(4)-C(8)-C(7)63.8(4)
C(5)-C(4)-C(8)-Mo(1)-64.8(4)
C(3)-Mo(1)-C(8)-C(7)-33.9(5)
C(2)-Mo(1)-C(8)-C(7)-159.6(3)
C(1)-Mo(1)-C(8)-C(7)66.5(4)
C(9)-Mo(1)-C(8)-C(7)132.4(3)
C(5)-Mo(1)-C(8)-C(7)-79.2(3)
C(4)-Mo(1)-C(8)-C(7)-117.4(5)
C(6)-Mo(1)-C(8)-C(7)-36.9(3)
C(3)-Mo(1)-C(8)-C(4)83.5(5)
C(2)-Mo(1)-C(8)-C(4)-42.2(4)
C(1)-Mo(1)-C(8)-C(4)-176.0(3)
C(9)-Mo(1)-C(8)-C(4)-110.1(3)
C(5)-Mo(1)-C(8)-C(4)38.2(3)
C(6)-Mo(1)-C(8)-C(4)80.5(4)
C(7)-Mo(1)-C(8)-C(4)117.4(5)
C(3)-Mo(1)-C(9)-C(10)94(5)
C(2)-Mo(1)-C(9)-C(10)158(5)
C(1)-Mo(1)-C(9)-C(10)40(5)
C(5)-Mo(1)-C(9)-C(10)-112(5)
C(4)-Mo(1)-C(9)-C(10)-109(5)
C(6)-Mo(1)-C(9)-C(10)-62(5)
C(8)-Mo(1)-C(9)-C(10)-76(5)
C(7)-Mo(1)-C(9)-C(10)-50(5)
Mo(1)-C(9)-C(10)-C(11)29(14)
C(9)-C(10)-C(11)-C(12)-140(10)
C(9)-C(10)-C(11)-C(16)39(10)
C(16)-C(11)-C(12)-C(13)0.5(7)
C(10)-C(11)-C(12)-C(13)179.0(5)
C(11)-C(12)-C(13)-C(14)-0.9(8)
C(12)-C(13)-C(14)-C(15)0.9(9)
C(13)-C(14)-C(15)-C(16)-0.6(9)
C(14)-C(15)-C(16)-C(11)0.2(9)
C(12)-C(11)-C(16)-C(15)-0.2(8)
C(10)-C(11)-C(16)-C(15)-178.7(5)
______
Table S7. Crystal data and structure refinement for compound 2.
Empirical formula C17 H9 F3 Mo O3
Formula weight 414.18
Temperature 293(2) K
Wavelength 0.71073 Å
Crystal system Monoclinic
Space group P21/c
Unit cell dimensionsa = 11.9333(7) Å= 90°.
b = 12.8247(8) Å= 90.4130(10)°.
c = 21.0232(13) Å = 90°.
Volume3217.3(3) Å3
Z8
Density (calculated)1.710 g/cc
Absorption coefficient0.859 mm-1
F(000)1632
Crystal size0.44 x 0.36 x 0.12 mm3
Theta range for data collection2.52 to 24.99°.
Index ranges-10<=h<=14, -15<=k<=15, -25<=l<=25
Reflections collected15543
Independent reflections5636 [R(int) = 0.0279]
Completeness to theta = 24.99°99.6 %
Absorption correctionSemi-empirical from equivalents
Max. and min. transmission0.9017 and 0.7059
Refinement methodFull-matrix least-squares on F2
Data / restraints / parameters5636 / 0 / 413
Goodness-of-fit on F21.053
Final R indices [I>2sigma(I)]R1 = 0.0504, wR2 = 0.1398
R indices (all data)R1 = 0.0718, wR2 = 0.1558
Largest diff. peak and hole0.936 and -0.820 e.Å-3
Table S8. Atomic coordinates ( x 104) and equivalent isotropic displacement parameters (Å2x 103)for 2
U(eq) is defined as one third of the trace of the orthogonalized Uij tensor.
______
xyzU(eq)
______
Mo 10833(1) 774(1) 2389(1) 55(1)
F(1) 3317(6) -793(7) 1206(6) 253(5)
F(2) 3795(6) -373(11) 316(4) 280(6)
F(3) 3200(6) 682(7) 923(5) 218(4)
O(1) 12580(5) -937(4) 2796(3) 128(2)
O(2) 9591(4) -252(4) 3538(2) 89(1)
O(3) 10773(5) -655(4) 1179(3) 101(2)
C(1) 11951(6) -314(5) 2650(3) 82(2)
C(2) 10039(5) 98(4) 3118(3) 66(1)
C(3) 10807(5) -163(5) 1625(3) 69(2)
C(4) 10906(7) 2387(5) 2912(4) 90(2)
C(5) 10421(7) 2553(5) 2325(5) 103(3)
C(6) 11185(9) 2314(5) 1854(4) 103(3)
C(7) 12209(7) 1982(5) 2155(3) 88(2)
C(8) 11994(6) 2044(5) 2822(3) 82(2)
C(9) 9120(5) 631(4) 2075(3) 61(1)
C(10) 8217(5) 558(4) 1854(3) 62(1)
C(11) 7105(4) 423(4) 1585(2) 55(1)
C(12) 6704(5) -559(4) 1445(3) 66(2)
C(13) 5651(5) -705(4) 1207(3) 68(2)
C(14) 4957(4) 110(5) 1091(2) 63(1)
C(15) 5348(5) 1093(5) 1220(3) 80(2)
C(16) 6411(5) 1265(5) 1465(3) 75(2)
C(17) 3838(6) -63(7) 845(4) 91(2)
Mo' 4074(1) 5767(1) 1264(1) 50(1)
F(1') 11520(30) 7510(30) 160(20) 690(20)
F(2') 11090(20) 7160(20) -675(16) 571(16)
F(3') 10560(30) 8880(40) -417(17) 740(20)
O(1') 1930(4) 7098(4) 1552(3) 119(2)
O(2') 5015(5) 7313(4) 2284(2) 113(2)
O(3') 3665(5) 6839(5) -55(2) 134(2)
C(1') 2696(6) 6603(5) 1449(3) 79(2)
C(2') 4660(6) 6777(5) 1902(3) 75(2)
C(3') 3805(5) 6467(6) 432(3) 84(2)
C(4') 3260(5) 4407(4) 1806(3) 66(2)
C(5') 4405(6) 4330(4) 1917(3) 68(2)
C(6') 4919(5) 4124(4) 1339(3) 69(2)
C(7') 4122(5) 4078(4) 864(3) 69(2)
C(8') 3070(5) 4249(4) 1149(3) 67(2)
C(9') 5686(5) 6221(4) 926(2) 56(1)
C(10') 6593(5) 6479(5) 719(2) 61(1)
C(11') 7662(4) 6783(4) 468(2) 58(1)
C(12') 8560(5) 6113(6) 445(3) 81(2)
C(13') 9569(6) 6447(7) 212(3) 96(2)
C(14') 9725(5) 7423(7) -16(3) 80(2)
C(15') 8847(6) 8070(6) 4(3) 85(2)
C(16') 7818(5) 7768(5) 233(3) 75(2)
C(17') 10867(9) 7843(9) -269(5) 125(3)
______
Table S9. Bond lengths [Å] and angles [°] for 2
______
Mo-C(1) 2.004(7)
Mo-C(2) 2.004(7)
Mo-C(3) 2.007(6)
Mo-C(9) 2.151(6)
Mo-C(6) 2.313(6)
Mo-C(7) 2.313(6)
Mo-C(8) 2.320(6)
Mo-C(5) 2.337(7)
Mo-C(4) 2.344(6)
F(1)-C(17) 1.359(10)
F(2)-C(17) 1.180(9)
F(3)-C(17) 1.234(9)
O(1)-C(1) 1.138(8)
O(2)-C(2) 1.129(7)
O(3)-C(3) 1.131(7)
C(4)-C(5) 1.376(11)
C(4)-C(8) 1.385(10)
C(4)-H(21) 0.9302
C(5)-C(6) 1.386(11)
C(5)-H(22) 0.9295
C(6)-C(7) 1.436(11)
C(6)-H(23) 0.9297
C(7)-C(8) 1.429(9)
C(7)-H(24) 0.9296
C(8)-H(25) 0.9303
C(9)-C(10) 1.175(7)
C(10)-C(11) 1.449(8)
C(11)-C(12) 1.378(7)
C(11)-C(16) 1.383(8)
C(12)-C(13) 1.363(8)
C(12)-H(29) 0.9300
C(13)-C(14) 1.354(8)
C(13)-H(30) 0.9300
C(14)-C(15) 1.370(9)
C(14)-C(17) 1.446(9)
C(15)-C(16) 1.384(8)
C(15)-H(32) 0.9300
C(16)-H(33) 0.9300
Mo'-C(2') 1.987(7)
Mo'-C(3') 1.990(6)
Mo'-C(1') 2.003(7)
Mo'-C(9') 2.137(6)
Mo'-C(8') 2.298(5)
Mo'-C(4') 2.302(5)
Mo'-C(7') 2.325(5)
Mo'-C(5') 2.330(5)
Mo'-C(6') 2.342(5)
F(1')-C(17') 1.26(4)
F(2')-C(17') 1.26(3)
F(3')-C(17') 1.42(5)
O(1')-C(1') 1.135(7)
O(2')-C(2') 1.137(7)
O(3')-C(3') 1.142(7)
C(4')-C(5') 1.387(8)
C(4')-C(8') 1.413(8)
C(4')-H(4) 0.9307
C(5')-C(6') 1.391(8)
C(5')-H(5) 0.9291
C(6')-C(7') 1.376(8)
C(6')-H(6) 0.9299
C(7')-C(8') 1.413(8)
C(7')-H(7) 0.9300
C(8')-H(8) 0.9307
C(9')-C(10') 1.215(7)
C(10')-C(11') 1.438(8)
C(11')-C(16') 1.368(8)
C(11')-C(12') 1.375(8)
C(12')-C(13') 1.371(9)
C(12')-H(12) 0.9300
C(13')-C(14') 1.354(10)
C(13')-H(13) 0.9300
C(14')-C(15') 1.339(9)
C(14')-C(17') 1.562(11)
C(15')-C(16') 1.377(8)
C(15')-H(15) 0.9300
C(16')-H(16) 0.9300
C(1)-Mo-C(2) 78.9(3)
C(1)-Mo-C(3) 78.9(3)
C(2)-Mo-C(3) 110.4(2)
C(1)-Mo-C(9) 130.8(2)
C(2)-Mo-C(9) 75.2(2)
C(3)-Mo-C(9) 72.2(2)
C(1)-Mo-C(6) 127.2(3)
C(2)-Mo-C(6) 146.1(3)
C(3)-Mo-C(6) 97.1(3)
C(9)-Mo-C(6) 95.6(3)
C(1)-Mo-C(7) 93.0(3)
C(2)-Mo-C(7) 142.5(2)
C(3)-Mo-C(7) 103.7(2)
C(9)-Mo-C(7) 131.7(2)
C(6)-Mo-C(7) 36.2(3)
C(1)-Mo-C(8) 89.2(3)
C(2)-Mo-C(8) 106.8(2)
C(3)-Mo-C(8) 137.7(3)
C(9)-Mo-C(8) 138.1(2)
C(6)-Mo-C(8) 58.8(2)
C(7)-Mo-C(8) 35.9(2)
C(1)-Mo-C(5) 146.6(3)
C(2)-Mo-C(5) 111.5(3)
C(3)-Mo-C(5) 122.5(3)
C(9)-Mo-C(5) 82.3(3)
C(6)-Mo-C(5) 34.7(3)
C(7)-Mo-C(5) 58.9(3)
C(8)-Mo-C(5) 57.4(3)
C(1)-Mo-C(4) 117.6(3)
C(2)-Mo-C(4) 92.3(3)
C(3)-Mo-C(4) 154.8(3)
C(9)-Mo-C(4) 104.6(3)
C(6)-Mo-C(4) 57.9(3)
C(7)-Mo-C(4) 59.0(3)
C(8)-Mo-C(4) 34.6(2)
C(5)-Mo-C(4) 34.2(3)
O(1)-C(1)-Mo 179.5(7)
O(2)-C(2)-Mo 177.7(5)
O(3)-C(3)-Mo 176.9(6)
C(5)-C(4)-C(8) 108.3(7)
C(5)-C(4)-Mo 72.7(4)
C(8)-C(4)-Mo 71.8(4)
C(5)-C(4)-H(21) 125.6
C(8)-C(4)-H(21) 126.1
Mo-C(4)-H(21) 121.3
C(4)-C(5)-C(6) 109.5(8)
C(4)-C(5)-Mo 73.2(4)
C(6)-C(5)-Mo 71.7(4)
C(4)-C(5)-H(22) 126.0
C(6)-C(5)-H(22) 124.5
Mo-C(5)-H(22) 121.8
C(5)-C(6)-C(7) 108.2(7)
C(5)-C(6)-Mo 73.6(4)
C(7)-C(6)-Mo 71.9(3)
C(5)-C(6)-H(23) 126.9
C(7)-C(6)-H(23) 125.0
Mo-C(6)-H(23) 119.7
C(8)-C(7)-C(6) 105.0(7)
C(8)-C(7)-Mo 72.3(3)
C(6)-C(7)-Mo 71.9(4)
C(8)-C(7)-H(24) 127.2
C(6)-C(7)-H(24) 127.8
Mo-C(7)-H(24) 120.7
C(4)-C(8)-C(7) 109.1(7)
C(4)-C(8)-Mo 73.7(4)
C(7)-C(8)-Mo 71.8(3)
C(4)-C(8)-H(25) 126.0
C(7)-C(8)-H(25) 125.0
Mo-C(8)-H(25) 120.7
C(10)-C(9)-Mo 174.6(5)
C(9)-C(10)-C(11) 177.7(6)
C(12)-C(11)-C(16) 117.9(5)
C(12)-C(11)-C(10) 120.5(5)
C(16)-C(11)-C(10) 121.5(5)
C(13)-C(12)-C(11) 121.4(5)
C(13)-C(12)-H(29) 119.3
C(11)-C(12)-H(29) 119.3
C(14)-C(13)-C(12) 121.4(5)
C(14)-C(13)-H(30) 119.3
C(12)-C(13)-H(30) 119.3
C(13)-C(14)-C(15) 117.9(5)
C(13)-C(14)-C(17) 120.5(6)
C(15)-C(14)-C(17) 121.6(6)
C(14)-C(15)-C(16) 122.1(6)
C(14)-C(15)-H(32) 119.0
C(16)-C(15)-H(32) 119.0
C(11)-C(16)-C(15) 119.3(6)
C(11)-C(16)-H(33) 120.4
C(15)-C(16)-H(33) 120.4
F(2)-C(17)-F(3) 111.3(10)
F(2)-C(17)-F(1) 106.1(10)
F(3)-C(17)-F(1) 100.0(8)
F(2)-C(17)-C(14) 115.0(7)
F(3)-C(17)-C(14) 113.8(8)
F(1)-C(17)-C(14) 109.3(7)
C(2')-Mo'-C(3') 110.6(3)
C(2')-Mo'-C(1') 78.8(3)
C(3')-Mo'-C(1') 78.5(3)
C(2')-Mo'-C(9') 74.6(2)
C(3')-Mo'-C(9') 74.0(2)
C(1')-Mo'-C(9') 131.4(2)
C(2')-Mo'-C(8') 143.5(2)
C(3')-Mo'-C(8') 102.0(3)
C(1')-Mo'-C(8') 92.6(2)
C(9')-Mo'-C(8') 131.7(2)
C(2')-Mo'-C(4') 108.0(2)
C(3')-Mo'-C(4') 135.3(3)
C(1')-Mo'-C(4') 87.7(2)
C(9')-Mo'-C(4') 139.0(2)
C(8')-Mo'-C(4') 35.8(2)
C(2')-Mo'-C(7') 147.3(2)
C(3')-Mo'-C(7') 96.1(3)
C(1')-Mo'-C(7') 126.2(2)
C(9')-Mo'-C(7') 96.2(2)
C(8')-Mo'-C(7') 35.6(2)
C(4')-Mo'-C(7') 59.0(2)
C(2')-Mo'-C(5') 93.5(2)
C(3')-Mo'-C(5') 154.2(3)
C(1')-Mo'-C(5') 116.4(2)
C(9')-Mo'-C(5') 105.2(2)
C(8')-Mo'-C(5') 58.5(2)
C(4')-Mo'-C(5') 34.9(2)
C(7')-Mo'-C(5') 58.1(2)
C(2')-Mo'-C(6') 113.1(2)
C(3')-Mo'-C(6') 122.1(3)
C(1')-Mo'-C(6') 145.3(2)
C(9')-Mo'-C(6') 83.1(2)
C(8')-Mo'-C(6') 57.9(2)
C(4')-Mo'-C(6') 57.8(2)
C(7')-Mo'-C(6') 34.3(2)
C(5')-Mo'-C(6') 34.6(2)
O(1')-C(1')-Mo' 178.3(6)
O(2')-C(2')-Mo' 176.5(6)
O(3')-C(3')-Mo' 177.7(7)
C(5')-C(4')-C(8') 107.8(5)
C(5')-C(4')-Mo' 73.7(3)
C(8')-C(4')-Mo' 71.9(3)
C(5')-C(4')-H(4) 126.0
C(8')-C(4')-H(4) 126.2
Mo'-C(4')-H(4) 119.8
C(4')-C(5')-C(6') 107.9(5)
C(4')-C(5')-Mo' 71.5(3)
C(6')-C(5')-Mo' 73.2(3)
C(4')-C(5')-H(5) 126.0
C(6')-C(5')-H(5) 126.2
Mo'-C(5')-H(5) 121.5
C(7')-C(6')-C(5') 109.6(6)
C(7')-C(6')-Mo' 72.2(3)
C(5')-C(6')-Mo' 72.2(3)
C(7')-C(6')-H(6) 125.1
C(5')-C(6')-H(6) 125.3
Mo'-C(6')-H(6) 121.6
C(6')-C(7')-C(8') 107.3(5)
C(6')-C(7')-Mo' 73.5(3)
C(8')-C(7')-Mo' 71.2(3)
C(6')-C(7')-H(7) 126.5
C(8')-C(7')-H(7) 126.2
Mo'-C(7')-H(7) 121.2
C(7')-C(8')-C(4') 107.4(6)
C(7')-C(8')-Mo' 73.2(3)
C(4')-C(8')-Mo' 72.3(3)
C(7')-C(8')-H(8) 126.4
C(4')-C(8')-H(8) 126.2
Mo'-C(8')-H(8) 119.9
C(10')-C(9')-Mo' 178.4(4)
C(9')-C(10')-C(11') 179.5(6)
C(16')-C(11')-C(12') 117.1(5)
C(16')-C(11')-C(10') 120.4(5)
C(12')-C(11')-C(10') 122.5(5)
C(13')-C(12')-C(11') 120.2(7)
C(13')-C(12')-H(12) 119.9
C(11')-C(12')-H(12) 119.9
C(14')-C(13')-C(12') 122.6(6)
C(14')-C(13')-H(13) 118.7
C(12')-C(13')-H(13) 118.7
C(15')-C(14')-C(13') 116.9(6)
C(15')-C(14')-C(17') 118.9(8)
C(13')-C(14')-C(17') 124.2(7)
C(14')-C(15')-C(16') 122.4(7)
C(14')-C(15')-H(15) 118.8
C(16')-C(15')-H(15) 118.8
C(11')-C(16')-C(15') 120.7(6)
C(11')-C(16')-H(16) 119.7
C(15')-C(16')-H(16) 119.7
F(2')-C(17')-F(1') 97(2)
F(2')-C(17')-F(3') 124(2)
F(1')-C(17')-F(3') 129(2)
F(2')-C(17')-C(14') 100.4(16)
F(1')-C(17')-C(14') 100.4(19)
F(3')-C(17')-C(14') 100.1(17)
Table S10. Anisotropic displacement parameters (Å2x 103) for2.
The anisotropicdisplacement factor exponent takes the form: -22[ h2a*2U11 + ... + 2 h k a* b* U12 ]
______
U11U22U33U23U13U12
______
Mo51(1) 44(1)69(1) 0(1)-9(1) -8(1)
F(1)108(5) 266(10)385(14) 140(9)-18(7) -31(5)
F(2)111(5) 542(19)188(7) -130(10)-8(5) -38(8)
F(3)120(5) 226(9)307(11) -31(7)-70(6) 37(5)
O(1)96(4) 99(4)189(6) 14(4)-50(4) 33(3)
O(2)96(3) 93(3)79(3) 7(3)9(3) -27(3)
O(3)101(4) 101(4)100(4) -38(3)5(3) -8(3)
C(1)69(4) 71(4)108(5) -7(4)-24(4) -8(3)
C(2)62(4) 58(3)77(4) -9(3)-13(3) -10(3)
C(3)53(3) 69(4)84(4) -9(3)-1(3) -6(3)
C(4)110(6) 51(4)109(6) -11(4)3(5) -6(4)
C(5)100(6) 44(4)164(8) 9(4)-15(6) -3(4)
C(6)152(8) 60(4)96(5) 26(4)-47(6) -42(5)
C(7)98(5) 71(4)96(5) -4(4)5(4) -45(4)
C(8)90(5) 59(4)94(5) -1(3)-17(4) -29(4)
C(9)56(3) 60(3)66(3) 0(2)-7(3) -1(3)
C(10)61(4) 63(3)60(3) 5(3)-4(3) 3(3)
C(11)49(3) 63(3)54(3) 7(2)0(2) 2(2)
C(12)69(4) 47(3)81(4) 4(3)-18(3) 10(3)
C(13)81(4) 53(3)68(3) 8(3)-10(3) -7(3)
C(14)48(3) 77(4)63(3) 5(3)0(2) 0(3)
C(15)63(4) 71(4)108(5) 14(4)-16(4) 15(3)
C(16)66(4) 50(3)108(5) -3(3)-4(3) 0(3)
C(17)67(5) 110(6)94(5) -6(4)3(4) 13(4)
Mo'48(1) 52(1)50(1) 3(1)4(1) 4(1)
O(1')94(4) 98(4)165(5) 29(3)54(3) 41(3)
O(2')146(5) 94(4)98(3) -33(3)19(3) -42(3)
O(3')108(4) 209(7)85(3) 69(4)24(3) 70(4)
C(1')77(4) 67(4)92(4) 14(3)29(3) 8(3)
C(2')88(5) 63(4)74(4) -5(3)20(3) -10(3)
C(3')57(4) 117(6)78(4) 27(4)14(3) 23(4)
C(4')83(4) 48(3)67(3) -2(2)12(3) -12(3)
C(5')91(5) 50(3)62(3) 7(2)-13(3) 1(3)
C(6')59(4) 57(4)92(4) -3(3)-6(3) 8(3)
C(7')70(4) 67(4)69(4) -19(3)3(3) 2(3)
C(8')62(4) 68(4)70(4) -11(3)-4(3) -6(3)
C(9')54(3) 64(3)51(3) 0(2)1(2) 9(3)
C(10')56(3) 77(4)51(3) 2(3)1(2) 4(3)
C(11')48(3) 75(4)50(3) 2(3)1(2) 2(3)
C(12')58(4) 93(5)90(4) 11(4)10(3) 14(3)
C(13')59(4) 135(7)94(5) 9(5)0(4) 32(4)
C(14')44(3) 135(6)60(3) 13(4)3(3) -3(4)
C(15')75(5) 93(5)86(4) 16(4)16(3) -9(4)
C(16')58(4) 90(5)78(4) 9(3)10(3) 9(3)
______
Table S11. Hydrogen coordinates ( x 104) and isotropic displacement parameters (Å2x 103)for 2
______
x y z U(eq)
______
H(21) 10559 2487 3302 108
H(22) 9697 2793 2250 124
H(23) 11066 2349 1417 124
H(24) 12871 1777 1961 106
H(25) 12508 1878 3141 98
H(29) 7163 -1135 1515 79
H(30) 5403 -1379 1122 81
H(32) 4884 1661 1140 96
H(33) 6656 1940 1549 90
H(4) 2716 4543 2110 79
H(5) 4762 4398 2309 81
H(6) 5685 4036 1281 83
H(7) 4250 3952 435 82
H(8) 2378 4259 942 80
H(12) 8484 5431 589 97
H(13) 10169 5985 211 115
H(15) 8934 8750 -142 101
H(16) 7224 8237 228 90
______
Table S12. Torsion angles [°] for 2.
______
C(2)-Mo-C(1)-O(1)72(94)
C(3)-Mo-C(1)-O(1)-42(94)
C(9)-Mo-C(1)-O(1)13(94)
C(6)-Mo-C(1)-O(1)-132(94)
C(7)-Mo-C(1)-O(1)-145(100)
C(8)-Mo-C(1)-O(1)179(100)
C(5)-Mo-C(1)-O(1)-176(100)
C(4)-Mo-C(1)-O(1)159(100)
C(1)-Mo-C(2)-O(2)120(13)
C(3)-Mo-C(2)-O(2)-166(13)
C(9)-Mo-C(2)-O(2)-102(13)
C(6)-Mo-C(2)-O(2)-24(14)
C(7)-Mo-C(2)-O(2)40(14)
C(8)-Mo-C(2)-O(2)34(13)
C(5)-Mo-C(2)-O(2)-27(13)
C(4)-Mo-C(2)-O(2)2(13)
C(1)-Mo-C(3)-O(3)-160(10)
C(2)-Mo-C(3)-O(3)126(10)
C(9)-Mo-C(3)-O(3)60(10)
C(6)-Mo-C(3)-O(3)-34(10)
C(7)-Mo-C(3)-O(3)-70(10)
C(8)-Mo-C(3)-O(3)-84(10)
C(5)-Mo-C(3)-O(3)-8(10)
C(4)-Mo-C(3)-O(3)-26(10)
C(1)-Mo-C(4)-C(5)155.0(6)
C(2)-Mo-C(4)-C(5)-126.4(6)
C(3)-Mo-C(4)-C(5)27.9(10)
C(9)-Mo-C(4)-C(5)-51.1(6)
C(6)-Mo-C(4)-C(5)36.4(5)
C(7)-Mo-C(4)-C(5)79.1(5)
C(8)-Mo-C(4)-C(5)116.7(7)
C(1)-Mo-C(4)-C(8)38.2(6)
C(2)-Mo-C(4)-C(8)116.9(5)
C(3)-Mo-C(4)-C(8)-88.8(7)
C(9)-Mo-C(4)-C(8)-167.8(4)
C(6)-Mo-C(4)-C(8)-80.3(5)
C(7)-Mo-C(4)-C(8)-37.6(4)
C(5)-Mo-C(4)-C(8)-116.7(7)
C(8)-C(4)-C(5)-C(6)0.4(8)
Mo-C(4)-C(5)-C(6)-62.9(5)
C(8)-C(4)-C(5)-Mo63.3(5)
C(1)-Mo-C(5)-C(4)-42.9(9)
C(2)-Mo-C(5)-C(4)59.8(6)
C(3)-Mo-C(5)-C(4)-166.3(5)
C(9)-Mo-C(5)-C(4)130.5(6)
C(6)-Mo-C(5)-C(4)-117.8(7)
C(7)-Mo-C(5)-C(4)-79.5(5)
C(8)-Mo-C(5)-C(4)-37.0(5)
C(1)-Mo-C(5)-C(6)74.9(9)
C(2)-Mo-C(5)-C(6)177.6(5)
C(3)-Mo-C(5)-C(6)-48.5(6)
C(9)-Mo-C(5)-C(6)-111.7(5)
C(7)-Mo-C(5)-C(6)38.3(4)
C(8)-Mo-C(5)-C(6)80.9(5)
C(4)-Mo-C(5)-C(6)117.8(7)
C(4)-C(5)-C(6)-C(7)-0.2(8)
Mo-C(5)-C(6)-C(7)-64.1(4)
C(4)-C(5)-C(6)-Mo63.9(5)
C(1)-Mo-C(6)-C(5)-138.1(6)
C(2)-Mo-C(6)-C(5)-4.0(8)
C(3)-Mo-C(6)-C(5)140.5(5)
C(9)-Mo-C(6)-C(5)67.8(5)
C(7)-Mo-C(6)-C(5)-116.0(7)
C(8)-Mo-C(6)-C(5)-76.7(5)
C(4)-Mo-C(6)-C(5)-35.9(5)
C(1)-Mo-C(6)-C(7)-22.1(7)
C(2)-Mo-C(6)-C(7)112.0(6)
C(3)-Mo-C(6)-C(7)-103.6(5)
C(9)-Mo-C(6)-C(7)-176.3(5)
C(8)-Mo-C(6)-C(7)39.2(4)
C(5)-Mo-C(6)-C(7)116.0(7)
C(4)-Mo-C(6)-C(7)80.1(5)
C(5)-C(6)-C(7)-C(8)0.0(7)
Mo-C(6)-C(7)-C(8)-65.2(4)
C(5)-C(6)-C(7)-Mo65.2(5)
C(1)-Mo-C(7)-C(8)-84.5(5)
C(2)-Mo-C(7)-C(8)-8.9(7)
C(3)-Mo-C(7)-C(8)-163.9(4)
C(9)-Mo-C(7)-C(8)117.9(5)
C(6)-Mo-C(7)-C(8)112.9(7)
C(5)-Mo-C(7)-C(8)76.2(5)
C(4)-Mo-C(7)-C(8)36.1(4)
C(1)-Mo-C(7)-C(6)162.5(5)
C(2)-Mo-C(7)-C(6)-121.8(6)
C(3)-Mo-C(7)-C(6)83.2(5)
C(9)-Mo-C(7)-C(6)5.0(6)
C(8)-Mo-C(7)-C(6)-112.9(7)
C(5)-Mo-C(7)-C(6)-36.7(5)
C(4)-Mo-C(7)-C(6)-76.8(5)
C(5)-C(4)-C(8)-C(7)-0.4(7)
Mo-C(4)-C(8)-C(7)63.5(4)
C(5)-C(4)-C(8)-Mo-63.9(5)
C(6)-C(7)-C(8)-C(4)0.2(7)
Mo-C(7)-C(8)-C(4)-64.7(4)
C(6)-C(7)-C(8)-Mo65.0(4)
C(1)-Mo-C(8)-C(4)-146.7(5)
C(2)-Mo-C(8)-C(4)-68.6(5)
C(3)-Mo-C(8)-C(4)140.7(5)
C(9)-Mo-C(8)-C(4)17.8(6)
C(6)-Mo-C(8)-C(4)77.6(5)
C(7)-Mo-C(8)-C(4)117.1(7)
C(5)-Mo-C(8)-C(4)36.5(5)
C(1)-Mo-C(8)-C(7)96.2(5)
C(2)-Mo-C(8)-C(7)174.3(5)
C(3)-Mo-C(8)-C(7)23.6(6)
C(9)-Mo-C(8)-C(7)-99.3(5)
C(6)-Mo-C(8)-C(7)-39.5(5)
C(5)-Mo-C(8)-C(7)-80.5(5)
C(4)-Mo-C(8)-C(7)-117.1(7)
C(1)-Mo-C(9)-C(10)-97(5)
C(2)-Mo-C(9)-C(10)-158(5)
C(3)-Mo-C(9)-C(10)-40(5)
C(6)-Mo-C(9)-C(10)55(5)
C(7)-Mo-C(9)-C(10)53(5)
C(8)-Mo-C(9)-C(10)103(5)
C(5)-Mo-C(9)-C(10)88(5)
C(4)-Mo-C(9)-C(10)114(5)
Mo-C(9)-C(10)-C(11)97(15)
C(9)-C(10)-C(11)-C(12)-8(15)
C(9)-C(10)-C(11)-C(16)172(100)
C(16)-C(11)-C(12)-C(13)-1.1(9)
C(10)-C(11)-C(12)-C(13)178.3(5)
C(11)-C(12)-C(13)-C(14)0.7(10)
C(12)-C(13)-C(14)-C(15)0.1(9)
C(12)-C(13)-C(14)-C(17)-179.3(6)
C(13)-C(14)-C(15)-C(16)-0.5(9)
C(17)-C(14)-C(15)-C(16)179.0(7)
C(12)-C(11)-C(16)-C(15)0.8(9)
C(10)-C(11)-C(16)-C(15)-178.7(6)
C(14)-C(15)-C(16)-C(11)0.0(10)
C(13)-C(14)-C(17)-F(2)-68.7(12)
C(15)-C(14)-C(17)-F(2)111.8(11)
C(13)-C(14)-C(17)-F(3)161.2(8)
C(15)-C(14)-C(17)-F(3)-18.2(11)
C(13)-C(14)-C(17)-F(1)50.4(10)
C(15)-C(14)-C(17)-F(1)-129.0(8)
C(2')-Mo'-C(1')-O(1')44(22)
C(3')-Mo'-C(1')-O(1')-70(22)
C(9')-Mo'-C(1')-O(1')-14(22)
C(8')-Mo'-C(1')-O(1')-172(100)
C(4')-Mo'-C(1')-O(1')153(22)
C(7')-Mo'-C(1')-O(1')-159(22)
C(5')-Mo'-C(1')-O(1')132(22)
C(6')-Mo'-C(1')-O(1')159(22)
C(3')-Mo'-C(2')-O(2')-160(9)
C(1')-Mo'-C(2')-O(2')127(10)
C(9')-Mo'-C(2')-O(2')-94(10)
C(8')-Mo'-C(2')-O(2')48(10)
C(4')-Mo'-C(2')-O(2')43(10)
C(7')-Mo'-C(2')-O(2')-17(10)
C(5')-Mo'-C(2')-O(2')11(10)
C(6')-Mo'-C(2')-O(2')-19(10)
C(2')-Mo'-C(3')-O(3')141(16)
C(1')-Mo'-C(3')-O(3')-145(16)
C(9')-Mo'-C(3')-O(3')75(16)
C(8')-Mo'-C(3')-O(3')-55(16)
C(4')-Mo'-C(3')-O(3')-71(16)
C(7')-Mo'-C(3')-O(3')-20(16)
C(5')-Mo'-C(3')-O(3')-17(16)
C(6')-Mo'-C(3')-O(3')4(16)
C(2')-Mo'-C(4')-C(5')-69.3(4)
C(3')-Mo'-C(4')-C(5')142.0(4)
C(1')-Mo'-C(4')-C(5')-146.8(4)
C(9')-Mo'-C(4')-C(5')17.6(5)
C(8')-Mo'-C(4')-C(5')115.5(5)
C(7')-Mo'-C(4')-C(5')77.6(4)
C(6')-Mo'-C(4')-C(5')37.1(3)
C(2')-Mo'-C(4')-C(8')175.1(4)
C(3')-Mo'-C(4')-C(8')26.5(5)
C(1')-Mo'-C(4')-C(8')97.7(4)
C(9')-Mo'-C(4')-C(8')-97.9(4)
C(7')-Mo'-C(4')-C(8')-37.9(3)
C(5')-Mo'-C(4')-C(8')-115.5(5)
C(6')-Mo'-C(4')-C(8')-78.4(4)
C(8')-C(4')-C(5')-C(6')-0.3(6)
Mo'-C(4')-C(5')-C(6')-64.6(4)
C(8')-C(4')-C(5')-Mo'64.3(4)
C(2')-Mo'-C(5')-C(4')116.9(4)
C(3')-Mo'-C(5')-C(4')-83.6(6)
C(1')-Mo'-C(5')-C(4')37.6(4)
C(9')-Mo'-C(5')-C(4')-168.2(3)
C(8')-Mo'-C(5')-C(4')-38.2(3)
C(7')-Mo'-C(5')-C(4')-80.3(4)
C(6')-Mo'-C(5')-C(4')-116.1(5)
C(2')-Mo'-C(5')-C(6')-127.0(4)
C(3')-Mo'-C(5')-C(6')32.5(7)
C(1')-Mo'-C(5')-C(6')153.7(4)
C(9')-Mo'-C(5')-C(6')-52.1(4)
C(8')-Mo'-C(5')-C(6')77.8(4)
C(4')-Mo'-C(5')-C(6')116.1(5)
C(7')-Mo'-C(5')-C(6')35.8(4)
C(4')-C(5')-C(6')-C(7')0.6(6)
Mo'-C(5')-C(6')-C(7')-62.9(4)
C(4')-C(5')-C(6')-Mo'63.5(4)
C(2')-Mo'-C(6')-C(7')178.2(4)
C(3')-Mo'-C(6')-C(7')-45.7(5)
C(1')-Mo'-C(6')-C(7')74.0(6)
C(9')-Mo'-C(6')-C(7')-111.9(4)
C(8')-Mo'-C(6')-C(7')38.4(4)
C(4')-Mo'-C(6')-C(7')80.9(4)
C(5')-Mo'-C(6')-C(7')118.2(6)
C(2')-Mo'-C(6')-C(5')60.0(4)
C(3')-Mo'-C(6')-C(5')-164.0(4)
C(1')-Mo'-C(6')-C(5')-44.3(6)
C(9')-Mo'-C(6')-C(5')129.9(4)
C(8')-Mo'-C(6')-C(5')-79.9(4)
C(4')-Mo'-C(6')-C(5')-37.3(3)
C(7')-Mo'-C(6')-C(5')-118.2(6)
C(5')-C(6')-C(7')-C(8')-0.7(7)
Mo'-C(6')-C(7')-C(8')-63.6(4)
C(5')-C(6')-C(7')-Mo'62.9(4)
C(2')-Mo'-C(7')-C(6')-3.0(6)
C(3')-Mo'-C(7')-C(6')142.4(4)
C(1')-Mo'-C(7')-C(6')-137.3(4)
C(9')-Mo'-C(7')-C(6')67.9(4)
C(8')-Mo'-C(7')-C(6')-115.4(5)
C(4')-Mo'-C(7')-C(6')-77.2(4)
C(5')-Mo'-C(7')-C(6')-36.1(4)
C(2')-Mo'-C(7')-C(8')112.4(5)
C(3')-Mo'-C(7')-C(8')-102.2(4)
C(1')-Mo'-C(7')-C(8')-21.9(5)
C(9')-Mo'-C(7')-C(8')-176.7(4)
C(4')-Mo'-C(7')-C(8')38.2(4)
C(5')-Mo'-C(7')-C(8')79.3(4)
C(6')-Mo'-C(7')-C(8')115.4(5)
C(6')-C(7')-C(8')-C(4')0.5(6)
Mo'-C(7')-C(8')-C(4')-64.7(4)
C(6')-C(7')-C(8')-Mo'65.2(4)
C(5')-C(4')-C(8')-C(7')-0.1(6)
Mo'-C(4')-C(8')-C(7')65.3(4)
C(5')-C(4')-C(8')-Mo'-65.5(4)
C(2')-Mo'-C(8')-C(7')-122.9(5)
C(3')-Mo'-C(8')-C(7')83.6(4)
C(1')-Mo'-C(8')-C(7')162.4(4)
C(9')-Mo'-C(8')-C(7')4.4(5)
C(4')-Mo'-C(8')-C(7')-115.1(5)
C(5')-Mo'-C(8')-C(7')-77.9(4)
C(6')-Mo'-C(8')-C(7')-36.9(4)
C(2')-Mo'-C(8')-C(4')-7.8(6)
C(3')-Mo'-C(8')-C(4')-161.3(4)
C(1')-Mo'-C(8')-C(4')-82.4(4)
C(9')-Mo'-C(8')-C(4')119.5(4)
C(7')-Mo'-C(8')-C(4')115.1(5)
C(5')-Mo'-C(8')-C(4')37.2(3)
C(6')-Mo'-C(8')-C(4')78.2(4)
C(2')-Mo'-C(9')-C(10')-142(18)
C(3')-Mo'-C(9')-C(10')-24(18)
C(1')-Mo'-C(9')-C(10')-82(18)
C(8')-Mo'-C(9')-C(10')68(18)
C(4')-Mo'-C(9')-C(10')119(18)
C(7')-Mo'-C(9')-C(10')70(18)
C(5')-Mo'-C(9')-C(10')129(18)
C(6')-Mo'-C(9')-C(10')102(18)
Mo'-C(9')-C(10')-C(11')-5(86)
C(9')-C(10')-C(11')-C(16')77(71)
C(9')-C(10')-C(11')-C(12')-103(71)
C(16')-C(11')-C(12')-C(13')1.8(9)
C(10')-C(11')-C(12')-C(13')-178.8(6)
C(11')-C(12')-C(13')-C(14')-1.5(11)
C(12')-C(13')-C(14')-C(15')1.2(11)
C(12')-C(13')-C(14')-C(17')178.3(8)
C(13')-C(14')-C(15')-C(16')-1.3(10)
C(17')-C(14')-C(15')-C(16')-178.5(7)
C(12')-C(11')-C(16')-C(15')-1.9(9)
C(10')-C(11')-C(16')-C(15')178.7(5)
C(14')-C(15')-C(16')-C(11')1.7(10)
C(15')-C(14')-C(17')-F(2')-128.9(16)
C(13')-C(14')-C(17')-F(2')54.1(17)
C(15')-C(14')-C(17')-F(1')132(2)
C(13')-C(14')-C(17')-F(1')-45(2)
C(15')-C(14')-C(17')-F(3')-0.8(18)
C(13')-C(14')-C(17')-F(3')-177.9(17)
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