Table 1. Crystal data and structure refinement for 94SRC076. Identification code 94SRC076 Empirical formula C29 H46 B Mo N7 O3 Formula weight 647.48 Temperature 120(2) K Wavelength 0.71069 A Crystal system Monoclinic. Space group P21/c Unit cell dimensions a = 20.314(7) A b = 17.215(7) A c = 20.601(7) A beta = 116.05(3) deg. Volume 6472(4) A^3 Z 8 Density (calculated) 1.329 Mg/m^3 Absorption coefficient 0.445 mm^-1 F(000) 2720 Crystal size ? x ? x ? mm Theta range for data collection 1.98 to 25.06 deg. Index ranges -19<=h<=22, -19<=k<=19, -22<=l<=23 Reflections collected 26294 Independent reflections 9619 [R(int) = 0.0679] Refinement method Full-matrix least-squares on F^2 Data / restraints / parameters 9573 / 42 / 785 Goodness-of-fit on F^2 0.630 Final R indices [I>2sigma(I)] R1 = 0.0362, wR2 = 0.0625 R indices (all data) R1 = 0.0963, wR2 = 0.0764 Largest diff. peak and hole 0.429 and -0.361 e.A^-3 Table 2. Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for 94SRC076. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________ x y z U(eq) ________________________________________________________________ Mo(1) 5578(1) 3375(1) 7251(1) 18(1) Mo(2) 719(1) 1591(1) 2420(1) 20(1) B(1) 4507(3) 2558(3) 7883(3) 15(1) B(2) -588(3) 2383(4) 2742(3) 17(1) O(1) 6641(2) 2626(2) 6714(2) 42(1) O(2) 6812(2) 4510(2) 8143(2) 33(1) O(3) 5061(2) 4402(2) 5861(2) 46(1) O(4) 560(2) 573(2) 1107(2) 36(1) O(5) 1905(2) 468(2) 3436(2) 38(1) O(6) 1962(2) 2391(2) 2198(2) 38(1) N(2) 5307(2) 2310(2) 8353(2) 15(1) N(3) 5853(2) 2620(2) 8206(2) 18(1) N(4) 4814(2) 3917(2) 7626(2) 15(1) N(5) 4462(2) 3448(2) 7915(2) 12(1) N(6) 4680(2) 2523(2) 6742(2) 17(1) N(7) 4275(2) 2307(2) 7097(2) 18(1) N(9) 797(2) 2357(2) 3314(2) 18(1) N(10) 169(2) 2644(2) 3333(2) 15(1) N(11) -192(2) 1036(2) 2571(2) 16(1) N(12) -643(2) 1502(2) 2749(2) 13(1) N(13) -138(2) 2436(2) 1777(2) 16(1) N(14) -660(2) 2652(2) 1992(2) 17(1) N(15) 6234(2) 2900(3) 6925(2) 40(1) N(16) 1481(2) 2105(3) 2278(2) 39(1) C(1) 5603(2) 1809(3) 8913(2) 20(1) C(2) 6348(2) 1779(3) 9128(2) 26(1) C(3) 6479(2) 2296(3) 8683(2) 22(1) C(4) 7203(2) 2524(3) 8703(2) 33(1) C(5) 5139(2) 1391(3) 9201(2) 31(1) C(6) 6910(2) 1229(3) 9683(2) 35(1) C(7) 7425(2) 1642(3) 10367(2) 48(2) C(8) 8087(3) 1099(3) 10833(3) 56(2) C(9) 8624(2) 970(3) 10513(3) 51(2) C(10) 4126(2) 3917(3) 8218(2) 16(1) C(11) 4264(2) 4682(3) 8118(2) 19(1) C(12) 4673(2) 4661(3) 7743(2) 17(1) C(13) 3685(2) 3578(3) 8580(2) 28(1) C(14) 4930(2) 5328(3) 7441(2) 23(1) C(15) 4018(2) 5391(3) 8380(2) 27(1) C(16) 3197(2) 5565(3) 7972(2) 37(1) C(17) 2940(2) 5679(3) 7192(2) 44(2) C(18) 2109(2) 5807(3) 6789(2) 44(2) C(19) 3755(2) 1791(2) 6680(2) 15(1) C(20) 3828(2) 1662(3) 6059(2) 16(1) C(21) 4398(2) 2125(3) 6110(2) 20(1) C(22) 4697(2) 2250(3) 5569(2) 30(1) C(23) 3223(2) 1450(3) 6930(2) 26(1) C(24) 3416(2) 1078(3) 5465(2) 22(1) C(25) 3816(2) 305(3) 5582(2) 23(1) C(26) 3406(2) -324(3) 5040(2) 29(1) C(27) 3842(2) -1080(3) 5171(2) 41(2) C(28) 349(2) 3135(2) 3893(2) 16(1) C(29) 1110(2) 3177(3) 4250(2) 18(1) C(30) 1362(2) 2686(3) 3876(2) 19(1) C(31) -208(2) 3526(3) 4067(2) 24(1) C(32) 2138(2) 2510(3) 4029(2) 29(1) C(33) 1574(2) 3671(2) 4900(2) 24(1) C(34) 2002(2) 3195(3) 5593(2) 29(1) C(35) 2567(2) 3687(3) 6189(2) 34(1) C(36) 3190(2) 3952(3) 6022(2) 39(2) C(37) -414(2) 296(3) 2593(2) 20(1) C(38) -976(2) 271(3) 2779(2) 22(1) C(39) -1113(2) 1028(3) 2883(2) 21(1) C(40) -1681(2) 1394(3) 3099(2) 27(1) C(41) -51(2) -370(3) 2408(2) 25(1) C(42) -1381(2) -446(3) 2834(2) 31(1) C(43) -1987(2) -726(3) 2112(2) 35(1) C(44) -2663(2) -207(3) 1796(2) 42(1) C(45) -3227(2) -517(3) 1083(3) 57(2) C(46) -309(2) 2808(3) 1140(2) 18(1) C(47) -945(2) 3236(3) 952(2) 18(1) C(48) -1148(2) 3123(3) 1492(2) 17(1) C(49) 143(2) 2711(3) 738(2) 30(1) C(50) -1796(2) 3445(3) 1578(2) 23(1) C(51) -1316(2) 3753(3) 284(2) 33(1) C(52) -1067(4) 4591(4) 456(3) 63(2) C(53) -1304(3) 5161(4) -124(3) 46(2) C(54) -1088(5) 5993(5) 84(5) 70(3) C(53') -516(9) 4867(10) 355(10) 30(6) C(54') -499(11) 5712(11) 450(12) 30(6) C(60) 6340(2) 4079(3) 7785(2) 16(1) C(61) 5248(2) 4022(3) 6384(2) 26(1) C(62) 1448(2) 876(3) 3044(2) 14(1) C(63) 596(2) 958(3) 1596(2) 18(1) ________________________________________________________________ Table 3. Selected bond lengths [A] and angles [deg] for 1. _____________________________________________________________ _____________________________________________________________ Symmetry transformations used to generate equivalent atoms: Table 4. Bond lengths [A] and angles [deg] for 94SRC076. _______________________________________________________________ Mo(1)-C(60) 1.892(4) Mo(1)-N(15) 1.918(5) Mo(1)-C(61) 1.956(5) Mo(1)-N(6) 2.215(3) Mo(1)-N(3) 2.216(4) Mo(1)-N(4) 2.221(4) Mo(2)-N(16) 1.914(5) Mo(2)-C(62) 1.921(4) Mo(2)-C(63) 1.939(5) Mo(2)-N(13) 2.207(3) Mo(2)-N(9) 2.214(4) Mo(2)-N(11) 2.223(4) B(1)-N(7) 1.537(6) B(1)-N(2) 1.543(6) B(1)-N(5) 1.539(6) B(2)-N(14) 1.556(6) B(2)-N(10) 1.551(5) B(2)-N(12) 1.522(7) O(1)-N(15) 1.188(5) O(2)-C(60) 1.180(5) O(3)-C(61) 1.171(5) O(4)-C(63) 1.181(5) O(5)-C(62) 1.162(4) O(6)-N(16) 1.167(5) N(2)-C(1) 1.351(5) N(2)-N(3) 1.378(4) N(3)-C(3) 1.341(5) N(4)-C(12) 1.356(6) N(4)-N(5) 1.374(5) N(5)-C(10) 1.370(5) N(6)-C(21) 1.355(5) N(6)-N(7) 1.368(4) N(7)-C(19) 1.360(5) N(9)-C(30) 1.346(5) N(9)-N(10) 1.384(4) N(10)-C(28) 1.345(5) N(11)-C(37) 1.358(6) N(11)-N(12) 1.384(4) N(12)-C(39) 1.372(5) N(13)-C(46) 1.362(5) N(13)-N(14) 1.367(4) N(14)-C(48) 1.344(5) C(1)-C(2) 1.379(5) C(1)-C(5) 1.501(6) C(2)-C(3) 1.384(6) C(2)-C(6) 1.535(6) C(3)-C(4) 1.505(6) C(6)-C(7) 1.514(5) C(7)-C(8) 1.572(6) C(8)-C(9) 1.519(7) C(10)-C(11) 1.382(6) C(10)-C(13) 1.512(6) C(11)-C(12) 1.361(6) C(11)-C(15) 1.506(6) C(12)-C(14) 1.506(6) C(15)-C(16) 1.531(5) C(16)-C(17) 1.469(6) C(17)-C(18) 1.536(5) C(19)-C(20) 1.371(6) C(19)-C(23) 1.504(5) C(20)-C(21) 1.371(6) C(20)-C(24) 1.520(5) C(21)-C(22) 1.502(6) C(24)-C(25) 1.522(5) C(25)-C(26) 1.516(5) C(26)-C(27) 1.530(6) C(28)-C(29) 1.391(5) C(28)-C(31) 1.490(5) C(29)-C(30) 1.385(6) C(29)-C(33) 1.515(5) C(30)-C(32) 1.496(5) C(33)-C(34) 1.541(5) C(34)-C(35) 1.518(5) C(35)-C(36) 1.521(6) C(37)-C(38) 1.355(6) C(37)-C(41) 1.502(6) C(38)-C(39) 1.369(6) C(38)-C(42) 1.515(6) C(39)-C(40) 1.542(6) C(42)-C(43) 1.532(5) C(43)-C(44) 1.524(6) C(44)-C(45) 1.508(6) C(46)-C(47) 1.386(6) C(46)-C(49) 1.492(6) C(47)-C(48) 1.359(6) C(47)-C(51) 1.530(6) C(48)-C(50) 1.508(5) C(51)-C(52) 1.517(7) C(52)-C(53') 1.32(2) C(52)-C(53) 1.455(7) C(53)-C(54) 1.504(9) C(53')-C(54') 1.47(2) C(60)-Mo(1)-N(15) 87.7(2) C(60)-Mo(1)-C(61) 91.8(2) N(15)-Mo(1)-C(61) 86.3(2) C(60)-Mo(1)-N(6) 173.5(2) N(15)-Mo(1)-N(6) 96.1(2) C(61)-Mo(1)-N(6) 93.7(2) C(60)-Mo(1)-N(3) 92.1(2) N(15)-Mo(1)-N(3) 96.8(2) C(61)-Mo(1)-N(3) 175.1(2) N(6)-Mo(1)-N(3) 82.23(13) C(60)-Mo(1)-N(4) 92.7(2) N(15)-Mo(1)-N(4) 179.5(2) C(61)-Mo(1)-N(4) 93.8(2) N(6)-Mo(1)-N(4) 83.43(13) N(3)-Mo(1)-N(4) 83.02(13) N(16)-Mo(2)-C(62) 87.8(2) N(16)-Mo(2)-C(63) 85.9(2) C(62)-Mo(2)-C(63) 89.4(2) N(16)-Mo(2)-N(13) 94.7(2) C(62)-Mo(2)-N(13) 175.3(2) C(63)-Mo(2)-N(13) 94.7(2) N(16)-Mo(2)-N(9) 94.8(2) C(62)-Mo(2)-N(9) 94.1(2) C(63)-Mo(2)-N(9) 176.37(14) N(13)-Mo(2)-N(9) 81.69(13) N(16)-Mo(2)-N(11) 177.8(2) C(62)-Mo(2)-N(11) 94.3(2) C(63)-Mo(2)-N(11) 94.9(2) N(13)-Mo(2)-N(11) 83.24(13) N(9)-Mo(2)-N(11) 84.23(13) N(7)-B(1)-N(2) 109.5(4) N(7)-B(1)-N(5) 109.2(4) N(2)-B(1)-N(5) 108.4(3) N(14)-B(2)-N(10) 108.8(4) N(14)-B(2)-N(12) 109.3(4) N(10)-B(2)-N(12) 109.5(3) C(1)-N(2)-N(3) 109.6(3) C(1)-N(2)-B(1) 131.5(4) N(3)-N(2)-B(1) 118.8(3) C(3)-N(3)-N(2) 105.9(3) C(3)-N(3)-Mo(1) 133.0(3) N(2)-N(3)-Mo(1) 120.6(2) C(12)-N(4)-N(5) 106.7(4) C(12)-N(4)-Mo(1) 133.8(3) N(5)-N(4)-Mo(1) 118.7(3) N(4)-N(5)-C(10) 108.0(4) N(4)-N(5)-B(1) 120.9(4) C(10)-N(5)-B(1) 131.0(4) C(21)-N(6)-N(7) 106.1(3) C(21)-N(6)-Mo(1) 134.5(3) N(7)-N(6)-Mo(1) 119.4(3) C(19)-N(7)-N(6) 108.9(4) C(19)-N(7)-B(1) 129.9(4) N(6)-N(7)-B(1) 120.6(3) C(30)-N(9)-N(10) 105.9(3) C(30)-N(9)-Mo(2) 133.5(3) N(10)-N(9)-Mo(2) 120.4(2) C(28)-N(10)-N(9) 110.0(3) C(28)-N(10)-B(2) 131.2(4) N(9)-N(10)-B(2) 118.8(3) C(37)-N(11)-N(12) 105.4(4) C(37)-N(11)-Mo(2) 135.9(3) N(12)-N(11)-Mo(2) 118.5(3) C(39)-N(12)-N(11) 108.0(4) C(39)-N(12)-B(2) 131.0(4) N(11)-N(12)-B(2) 121.0(4) C(46)-N(13)-N(14) 106.2(3) C(46)-N(13)-Mo(2) 133.5(3) N(14)-N(13)-Mo(2) 120.2(3) C(48)-N(14)-N(13) 109.4(4) C(48)-N(14)-B(2) 131.0(4) N(13)-N(14)-B(2) 119.5(3) O(1)-N(15)-Mo(1) 178.1(4) O(6)-N(16)-Mo(2) 177.3(4) N(2)-C(1)-C(2) 108.2(4) N(2)-C(1)-C(5) 121.5(4) C(2)-C(1)-C(5) 130.3(4) C(1)-C(2)-C(3) 105.4(4) C(1)-C(2)-C(6) 127.9(4) C(3)-C(2)-C(6) 126.4(4) N(3)-C(3)-C(2) 110.9(4) N(3)-C(3)-C(4) 120.9(4) C(2)-C(3)-C(4) 128.2(4) C(7)-C(6)-C(2) 112.8(4) C(6)-C(7)-C(8) 110.3(5) C(9)-C(8)-C(7) 113.9(4) N(5)-C(10)-C(11) 108.6(4) N(5)-C(10)-C(13) 121.2(4) C(11)-C(10)-C(13) 130.1(5) C(12)-C(11)-C(10) 105.8(4) C(12)-C(11)-C(15) 127.4(5) C(10)-C(11)-C(15) 126.8(5) N(4)-C(12)-C(11) 110.8(4) N(4)-C(12)-C(14) 120.6(4) C(11)-C(12)-C(14) 128.5(5) C(11)-C(15)-C(16) 114.4(3) C(17)-C(16)-C(15) 113.9(4) C(16)-C(17)-C(18) 112.9(4) C(20)-C(19)-N(7) 108.7(4) C(20)-C(19)-C(23) 130.2(4) N(7)-C(19)-C(23) 121.1(4) C(19)-C(20)-C(21) 105.6(4) C(19)-C(20)-C(24) 127.7(4) C(21)-C(20)-C(24) 126.5(4) N(6)-C(21)-C(20) 110.7(4) N(6)-C(21)-C(22) 120.3(4) C(20)-C(21)-C(22) 129.0(4) C(20)-C(24)-C(25) 112.6(3) C(26)-C(25)-C(24) 115.2(3) C(25)-C(26)-C(27) 113.0(3) N(10)-C(28)-C(29) 107.9(4) N(10)-C(28)-C(31) 122.7(3) C(29)-C(28)-C(31) 129.4(4) C(30)-C(29)-C(28) 105.7(4) C(30)-C(29)-C(33) 126.6(4) C(28)-C(29)-C(33) 127.7(4) N(9)-C(30)-C(29) 110.6(3) N(9)-C(30)-C(32) 121.2(4) C(29)-C(30)-C(32) 128.2(4) C(29)-C(33)-C(34) 113.6(4) C(35)-C(34)-C(33) 111.9(4) C(34)-C(35)-C(36) 113.1(4) N(11)-C(37)-C(38) 111.9(4) N(11)-C(37)-C(41) 120.0(4) C(38)-C(37)-C(41) 128.1(5) C(37)-C(38)-C(39) 105.5(4) C(37)-C(38)-C(42) 126.8(5) C(39)-C(38)-C(42) 127.7(5) C(38)-C(39)-N(12) 109.2(4) C(38)-C(39)-C(40) 131.5(5) N(12)-C(39)-C(40) 119.4(4) C(38)-C(42)-C(43) 114.5(4) C(44)-C(43)-C(42) 114.9(4) C(45)-C(44)-C(43) 111.5(4) N(13)-C(46)-C(47) 109.3(4) N(13)-C(46)-C(49) 121.6(4) C(47)-C(46)-C(49) 129.1(4) C(48)-C(47)-C(46) 106.0(4) C(48)-C(47)-C(51) 127.8(4) C(46)-C(47)-C(51) 126.1(4) N(14)-C(48)-C(47) 109.1(4) N(14)-C(48)-C(50) 121.3(4) C(47)-C(48)-C(50) 129.6(4) C(47)-C(51)-C(52) 111.2(4) C(53')-C(52)-C(51) 121.8(10) C(53)-C(52)-C(51) 119.6(5) C(52)-C(53)-C(54) 117.4(6) C(52)-C(53')-C(54') 108(2) O(2)-C(60)-Mo(1) 177.2(4) O(3)-C(61)-Mo(1) 178.6(4) O(5)-C(62)-Mo(2) 177.4(4) O(4)-C(63)-Mo(2) 176.6(4) _______________________________________________________________ Symmetry transformations used to generate equivalent atoms: Table 5. Anisotropic displacement parameters (A^2 x 10^3) for 94SRC076. 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 _______________________________________________________________________ Mo(1) 19(1) 18(1) 20(1) 0(1) 12(1) -2(1) Mo(2) 16(1) 25(1) 21(1) -1(1) 9(1) 4(1) B(1) 18(3) 14(3) 21(3) -6(3) 16(2) -8(2) B(2) 5(3) 32(4) 14(3) 0(3) 4(2) 2(3) O(1) 39(2) 52(3) 55(2) -7(2) 39(2) 7(2) O(2) 28(2) 27(2) 51(2) -4(2) 23(2) -1(2) O(3) 68(2) 39(3) 36(2) 11(2) 28(2) 9(2) O(4) 42(2) 34(2) 37(2) -5(2) 22(2) 0(2) O(5) 30(2) 43(3) 45(2) 3(2) 20(2) 11(2) O(6) 24(2) 53(3) 53(2) -10(2) 31(2) -14(2) N(2) 17(2) 14(3) 19(2) 1(2) 14(2) 0(2) N(3) 13(2) 22(3) 20(2) 0(2) 8(2) -1(2) N(4) 12(2) 17(3) 14(2) -1(2) 5(2) 1(2) N(5) 7(2) 15(2) 21(2) -2(2) 11(2) -3(2) N(6) 18(2) 18(3) 16(2) 2(2) 9(2) -2(2) N(7) 13(2) 18(3) 27(2) 4(2) 12(2) 3(2) N(9) 16(2) 20(3) 20(2) 0(2) 8(2) 1(2) N(10) 10(2) 22(3) 18(2) 0(2) 11(2) 1(2) N(11) 17(2) 13(3) 16(2) 0(2) 7(2) 8(2) N(12) 10(2) 11(3) 16(2) -2(2) 5(2) 2(2) N(13) 18(2) 19(3) 16(2) -2(2) 11(2) -1(2) N(14) 15(2) 16(3) 21(2) 1(2) 9(2) -1(2) N(15) 36(3) 32(3) 52(3) 4(2) 20(2) -6(2) N(16) 33(3) 42(4) 42(3) -6(2) 17(2) 9(2) C(1) 32(3) 19(3) 13(2) 5(2) 15(2) 0(2) C(2) 17(3) 35(4) 21(2) 2(2) 4(2) 3(2) C(3) 20(3) 20(3) 26(3) 6(2) 10(2) 2(2) C(4) 15(3) 41(4) 38(3) 13(3) 7(2) -1(2) C(5) 39(3) 36(4) 21(2) 6(2) 16(2) 2(2) C(6) 33(3) 28(3) 35(3) 5(2) 7(2) -12(2) C(7) 51(3) 53(4) 33(3) 4(3) 14(2) -8(3) C(8) 53(4) 51(5) 35(3) 18(3) -7(3) -12(3) C(9) 29(3) 48(4) 63(4) 8(3) 8(3) -7(3) C(10) 12(2) 17(3) 17(2) 2(2) 3(2) -1(2) C(11) 13(3) 22(3) 20(3) -6(2) 5(2) 0(2) C(12) 13(3) 19(3) 9(2) 3(2) -4(2) -5(2) C(13) 36(3) 29(4) 32(3) 2(2) 25(2) 3(2) C(14) 13(2) 22(3) 27(3) -3(2) 4(2) 0(2) C(15) 25(3) 22(3) 34(3) -1(2) 13(2) -2(2) C(16) 41(3) 20(3) 50(3) -9(3) 20(3) 10(2) C(17) 50(4) 42(5) 41(3) -7(3) 21(3) 15(3) C(18) 17(3) 61(5) 48(3) 5(3) 7(2) 10(2) C(19) 10(2) 6(3) 23(2) -2(2) 1(2) 2(2) C(20) 6(2) 17(3) 22(2) 0(2) 4(2) -3(2) C(21) 19(3) 26(3) 15(2) -2(2) 7(2) 5(2) C(22) 42(3) 29(3) 16(2) -7(2) 11(2) -7(2) C(23) 20(2) 27(4) 33(3) -7(2) 13(2) -4(2) C(24) 13(2) 28(3) 19(2) -4(2) 2(2) 1(2) C(25) 27(3) 16(3) 19(2) -2(2) 4(2) 1(2) C(26) 33(3) 29(3) 24(2) -6(2) 11(2) -1(2) C(27) 60(3) 23(4) 35(3) 3(3) 16(3) 4(3) C(28) 19(3) 9(3) 15(2) -1(2) 4(2) 0(2) C(29) 22(3) 17(3) 15(2) 2(2) 7(2) -1(2) C(30) 10(3) 21(3) 18(2) 4(2) -1(2) 1(2) C(31) 22(2) 28(3) 20(2) -3(2) 8(2) 3(2) C(32) 24(3) 30(3) 29(3) -3(2) 10(2) 0(2) C(33) 20(2) 24(3) 21(2) -5(2) 1(2) 2(2) C(34) 28(3) 36(4) 19(2) 0(2) 5(2) -10(2) C(35) 32(3) 41(4) 20(2) -7(2) 4(2) -2(2) C(36) 22(3) 43(4) 36(3) -2(3) -1(2) -8(2) C(37) 28(3) 15(3) 11(2) 1(2) 5(2) 8(2) C(38) 24(3) 17(3) 24(3) 4(2) 8(2) -3(2) C(39) 18(3) 28(4) 17(2) 2(2) 8(2) -2(2) C(40) 30(3) 32(4) 32(3) -8(2) 26(2) -16(2) C(41) 26(3) 18(3) 31(3) 1(2) 12(2) 3(2) C(42) 48(3) 23(3) 36(3) 7(3) 33(3) 2(2) C(43) 39(3) 20(4) 56(4) -10(3) 30(3) -9(2) C(44) 45(3) 37(4) 55(3) -4(3) 33(3) -3(3) C(45) 39(3) 67(5) 68(4) -17(4) 25(3) -14(3) C(46) 18(3) 13(3) 19(2) 0(2) 6(2) -2(2) C(47) 24(3) 18(3) 13(2) -1(2) 9(2) 0(2) C(48) 9(2) 17(3) 16(2) -4(2) -3(2) -1(2) C(49) 36(3) 34(4) 24(3) 4(2) 17(2) 2(2) C(50) 16(2) 30(3) 21(2) 7(2) 6(2) 2(2) C(51) 42(3) 31(3) 30(3) 9(2) 19(2) 12(2) C(52) 129(6) 31(4) 55(4) 23(3) 64(4) 31(4) C(53) 51(5) 46(6) 49(5) 21(4) 28(4) 19(4) C(54) 117(8) 34(6) 85(7) 17(5) 69(6) 6(6) C(53') 52(14) 22(14) 16(10) -14(9) 13(10) -5(10) C(54') 21(12) 18(13) 45(13) 7(11) 8(10) -3(9) C(60) 17(3) 15(3) 28(3) 8(2) 19(2) 3(2) C(61) 28(3) 21(3) 33(3) -5(2) 18(2) -3(2) C(62) 13(2) 11(3) 21(2) 2(2) 10(2) 2(2) C(63) 11(2) 19(3) 28(3) 3(2) 11(2) 2(2) _______________________________________________________________________ Table 6. Hydrogen coordinates ( x 10^4) and isotropic displacement parameters (A^2 x 10^3) for 94SRC076. ________________________________________________________________ x y z U(iso) ________________________________________________________________ H(1) 4178(15) 2325(20) 8108(16) 5(9) H(2) -981(17) 2685(22) 2816(18) 14(11) H(4A) 7570(4) 2152(8) 8984(12) 49 H(4B) 7341(7) 3029(7) 8917(13) 49 H(4C) 7159(4) 2535(16) 8220(3) 49 H(5A) 4957(10) 1755(3) 9436(11) 47 H(5B) 5428(4) 1003(10) 9541(10) 47 H(5C) 4734(8) 1146(12) 8809(3) 47 H(6A) 6651(2) 825(3) 9806(2) 42 H(6B) 7194(2) 982(3) 9466(2) 42 H(7A) 7164(2) 1787(3) 10645(2) 57 H(7B) 7607(2) 2113(3) 10243(2) 57 H(8A) 8348(3) 1325(3) 11310(3) 67 H(8B) 7897(3) 600(3) 10889(3) 67 H(9A) 8392(6) 671(15) 10077(10) 77 H(9B) 9045(8) 696(16) 10854(7) 77 H(9C) 8774(13) 1463(3) 10404(15) 77 H(13A) 3201(5) 3455(14) 8220(2) 42 H(13B) 3656(11) 3949(6) 8914(10) 42 H(13C) 3919(8) 3113(8) 8835(11) 42 H(14A) 5008(11) 5776(4) 7744(7) 34 H(14B) 4565(6) 5445(9) 6961(5) 34 H(14C) 5380(7) 5190(5) 7424(11) 34 H(15A) 4289(2) 5838(3) 8339(2) 33 H(15B) 4142(2) 5323(3) 8888(2) 33 H(16A) 2927(2) 5138(3) 8048(2) 44 H(16B) 3089(2) 6029(3) 8175(2) 44 H(17A) 3070(2) 5227(3) 6992(2) 53 H(17B) 3188(2) 6124(3) 7114(2) 53 H(18A) 1967(3) 5855(20) 6281(3) 67 H(18B) 1980(3) 6273(10) 6963(13) 67 H(18C) 1859(2) 5373(9) 6872(14) 67 H(22A) 4315(4) 2438(14) 5125(5) 45 H(22B) 4881(12) 1767(4) 5481(10) 45 H(22C) 5087(9) 2624(10) 5754(6) 45 H(23A) 2880(8) 1123(11) 6558(6) 40 H(23B) 2964(9) 1861(3) 7033(12) 40 H(23C) 3486(2) 1148(11) 7359(8) 40 H(24A) 3346(2) 1293(3) 5004(2) 26 H(24B) 2936(2) 989(3) 5445(2) 26 H(25A) 4281(2) 394(3) 5568(2) 27 H(25B) 3922(2) 117(3) 6062(2) 27 H(26A) 3290(2) -137(3) 4557(2) 34 H(26B) 2948(2) -430(3) 5063(2) 34 H(27A) 3570(7) -1447(6) 4798(9) 61 H(27B) 3927(13) -1291(9) 5632(7) 61 H(27C) 4304(7) -977(4) 5164(14) 61 H(31A) 33(2) 3811(11) 4510(7) 36 H(31B) -524(8) 3142(3) 4120(12) 36 H(31C) -494(9) 3876(10) 3683(6) 36 H(32A) 2249(5) 1980(5) 4184(14) 43 H(32B) 2462(2) 2849(10) 4403(10) 43 H(32C) 2202(4) 2588(15) 3599(4) 43 H(33A) 1258(2) 4036(2) 4988(2) 29 H(33B) 1918(2) 3968(2) 4791(2) 29 H(34A) 1662(2) 2980(3) 5760(2) 35 H(34B) 2247(2) 2766(3) 5485(2) 35 H(35A) 2769(2) 3389(3) 6634(2) 40 H(35B) 2327(2) 4140(3) 6267(2) 40 H(36A) 3539(8) 4243(14) 6423(7) 58 H(36B) 2998(3) 4275(13) 5599(9) 58 H(36C) 3426(9) 3507(3) 5937(14) 58 H(40A) -1917(9) 992(3) 3243(12) 40 H(40B) -2042(8) 1671(11) 2694(5) 40 H(40C) -1439(3) 1747(11) 3494(9) 40 H(41A) 461(3) -260(6) 2575(11) 37 H(41B) -274(9) -443(9) 1893(2) 37 H(41C) -108(11) -835(4) 2637(10) 37 H(42A) -1597(2) -338(3) 3161(2) 37 H(42B) -1030(2) -864(3) 3043(2) 37 H(43A) -1785(2) -765(3) 1765(2) 42 H(43B) -2137(2) -1243(3) 2179(2) 42 H(44A) -2877(2) -173(3) 2133(2) 50 H(44B) -2520(2) 312(3) 1726(2) 50 H(45A) -3654(8) -192(12) 909(10) 86 H(45B) -3360(14) -1036(8) 1149(5) 86 H(45C) -3027(7) -520(20) 739(6) 86 H(49A) -87(8) 2976(12) 283(7) 45 H(49B) 186(11) 2168(3) 655(12) 45 H(49C) 622(5) 2925(13) 1017(7) 45 H(50A) -2114(7) 3715(12) 1145(5) 34 H(50B) -1627(2) 3798(10) 1979(8) 34 H(50C) -2060(7) 3026(3) 1664(12) 34 H(51A) -1843(2) 3726(3) 110(2) 39 H(51B) -1197(2) 3564(3) -95(2) 39 H(52A) -1224(4) 4774(4) 811(3) 76 H(52B) -536(4) 4591(4) 688(3) 76 H(53A) -1834(3) 5139(4) -381(3) 55 H(53B) -1113(3) 5006(4) -461(3) 55 H(54A) -1249(25) 6306(7) -344(5) 104 H(54B) -565(6) 6028(6) 349(24) 104 H(54C) -1312(23) 6177(10) 380(22) 104 H(53C) -579(9) 4742(10) -128(10) 37 H(53D) -59(9) 4640(10) 701(10) 37 H(54D) -709(59) 5960(11) -15(12) 45 H(54E) -1(11) 5881(14) 718(57) 45 H(54F) -776(53) 5849(12) 709(53) 45 ________________________________________________________________