Table 1. Crystal data and structure refinement for s92. Identification code s92 Empirical formula C72 H54 Co6 O18 P4 Formula weight 1684.61 Temperature 293(2) K Wavelength 0.71073 A Crystal system, space group Triclinic, P-1 Unit cell dimensions a = 13.1462(3) A alpha = 89.3318(12) deg. b = 14.3580(2) A beta = 81.5090(10) deg. c = 19.1176(4) A gamma = 84.0079(10) deg. Volume 3549.43(12) A^3 Z, Calculated density 2, 1.576 Mg/m^3 Absorption coefficient 1.530 mm^-1 F(000) 1704 Crystal size 0.20 x 0.30 0.35 ? mm Theta range for data collection 2.47 to 26.35 deg. Limiting indices -16<=h<=16, -17<=k<=17, -23<=l<=23 Reflections collected / unique 56174 / 14337 [R(int) = 0.0759] Completeness to theta = 26.35 99.1 % Refinement method Full-matrix least-squares on F^2 Data / restraints / parameters 14337 / 0 / 902 Goodness-of-fit on F^2 0.980 Final R indices [I>2sigma(I)] R1 = 0.0409, wR2 = 0.0930 R indices (all data) R1 = 0.0734, wR2 = 0.1057 Largest diff. peak and hole 0.805 and -0.567 e.A^-3 Table 2. Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for s92. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________ x y z U(eq) ________________________________________________________________ Co(1) 6775(1) 3026(1) 2485(1) 18(1) Co(3) 4987(1) 2777(1) 2332(1) 20(1) Co(4) 11681(1) 3125(1) -2552(1) 18(1) Co(5) 11266(1) 2445(1) -3648(1) 19(1) Co(6) 9864(1) 2913(1) -2663(1) 19(1) Co(2) 6436(1) 2303(1) 1381(1) 20(1) P(4) 13228(1) 2406(1) -2455(1) 20(1) P(2) 8297(1) 2310(1) 2647(1) 21(1) P(1) 4165(1) 2519(1) 3400(1) 22(1) P(3) 9117(1) 2684(1) -1573(1) 21(1) O(18) 11240(2) 1096(1) -1696(1) 24(1) O(9) 6338(2) 1036(1) 3374(1) 23(1) O(6) 7121(2) 4810(1) 1768(1) 31(1) O(14) 13413(2) 2036(1) -4326(1) 34(1) O(5) 8592(2) 1981(2) 708(1) 36(1) O(16) 11264(2) 3612(2) -1056(1) 38(1) O(8) 6221(2) 239(1) 2387(1) 34(1) O(7) 6251(2) 3627(2) 3955(1) 43(1) O(17) 11110(2) 359(1) -2704(1) 39(1) O(15) 12016(2) 4927(1) -3249(1) 34(1) O(1) 4410(2) 4798(2) 2173(1) 46(1) C(44) 11060(2) 2034(2) -2683(1) 19(1) O(13) 10503(2) 831(2) -4263(1) 39(1) O(4) 5785(2) 652(2) 742(1) 45(1) O(10) 9318(2) 4943(1) -2811(1) 43(1) O(12) 10600(2) 4161(2) -4402(1) 36(1) O(2) 3654(2) 1904(2) 1497(1) 46(1) O(3) 5750(2) 3957(2) 571(1) 42(1) C(62) 14143(2) 3201(2) -1404(2) 28(1) O(11) 8411(2) 1987(2) -3357(1) 42(1) C(8) 6188(2) 1914(2) 2353(1) 18(1) C(26) 9232(2) 3152(2) 3666(2) 27(1) C(42) 11904(2) 4235(2) -2970(2) 23(1) C(49) 8109(2) 1887(2) -1440(2) 22(1) C(6) 7009(2) 4124(2) 2057(2) 22(1) C(61) 13659(2) 2443(2) -1588(2) 22(1) C(39) 10876(2) 3490(2) -4126(2) 24(1) C(19) 3556(2) 3519(2) 3938(2) 23(1) C(25) 8668(2) 2434(2) 3524(2) 23(1) C(3) 6023(2) 3313(2) 874(2) 28(1) C(1) 4627(2) 4013(2) 2240(2) 28(1) C(20) 2783(2) 4131(2) 3706(2) 32(1) C(5) 7762(2) 2106(2) 993(2) 25(1) C(23) 3404(3) 4436(2) 5000(2) 35(1) C(9) 6257(2) 980(2) 2674(2) 22(1) C(40) 10782(2) 1467(2) -4022(2) 26(1) C(13) 3171(2) 1699(2) 3453(2) 25(1) C(43) 11415(2) 3428(2) -1646(2) 26(1) C(41) 12587(2) 2199(2) -4045(2) 23(1) C(55) 8548(2) 3693(2) -1028(2) 24(1) C(38) 8962(2) 2364(2) -3079(2) 26(1) C(67) 14375(2) 2674(2) -3048(2) 24(1) C(27) 9456(3) 3276(2) 4341(2) 33(1) C(63) 14455(3) 3234(2) -744(2) 34(1) C(57) 7324(2) 5059(2) -789(2) 36(1) C(72) 15168(2) 1965(2) -3247(2) 32(1) C(37) 9521(2) 4156(2) -2755(2) 28(1) C(10) 6358(3) 163(2) 3767(2) 31(1) C(45) 11137(2) 1083(2) -2393(2) 21(1) C(56) 7774(2) 4323(2) -1238(2) 33(1) C(60) 8877(2) 3825(2) -376(2) 29(1) C(4) 6025(2) 1294(2) 993(2) 28(1) C(7) 6443(2) 3390(2) 3379(2) 27(1) C(36) 10318(2) 1825(2) 2027(2) 33(1) C(59) 8438(3) 4580(2) 53(2) 37(1) C(21) 2311(2) 4876(2) 4136(2) 35(1) C(11) 6158(3) 393(2) 4526(2) 37(1) C(24) 3871(2) 3677(2) 4586(2) 29(1) C(30) 8346(3) 1830(3) 4063(2) 40(1) C(69) 15380(3) 3775(2) -3722(2) 41(1) C(31) 9487(2) 2517(2) 2076(2) 23(1) C(34) 11354(3) 2807(3) 1257(2) 45(1) C(2) 4153(2) 2256(2) 1836(2) 29(1) C(14) 3403(2) 864(2) 3071(2) 32(1) C(32) 9604(3) 3354(2) 1723(2) 35(1) C(35) 11244(3) 1971(2) 1620(2) 45(1) C(66) 13505(2) 1719(2) -1110(2) 35(1) C(54) 8264(3) 1074(2) -1054(2) 35(1) C(68) 14496(2) 3579(2) -3286(2) 31(1) C(70) 16155(3) 3055(2) -3937(2) 44(1) C(58) 7661(3) 5190(2) -160(2) 36(1) C(50) 7183(2) 2089(2) -1701(2) 32(1) C(33) 10529(3) 3499(3) 1314(2) 43(1) C(65) 13818(3) 1757(3) -455(2) 41(1) C(22) 2623(3) 5029(2) 4778(2) 36(1) C(52) 6578(3) 680(2) -1184(2) 38(1) C(53) 7497(3) 474(2) -932(2) 41(1) C(29) 8575(3) 1954(3) 4734(2) 43(1) C(18) 2198(2) 1875(2) 3847(2) 33(1) C(17) 1471(3) 1245(2) 3853(2) 40(1) C(51) 6418(2) 1489(2) -1566(2) 36(1) C(71) 16046(3) 2160(2) -3693(2) 43(1) C(15) 2678(3) 221(2) 3083(2) 37(1) C(16) 1709(3) 425(2) 3477(2) 39(1) C(28) 9121(2) 2680(2) 4872(2) 36(1) C(47) 11123(2) 361(2) -571(2) 31(1) C(46) 11267(2) 207(2) -1342(2) 28(1) C(64) 14290(3) 2516(2) -273(2) 38(1) C(48) 11035(3) 1169(2) -240(2) 43(1) C(12) 6736(3) 74(3) 4996(2) 56(1) ________________________________________________________________ Table 3. Bond lengths [A] and angles [deg] for s92. _____________________________________________________________ Co(1)-C(7) 1.771(3) Co(1)-C(6) 1.801(3) Co(1)-C(8) 1.880(3) Co(1)-P(2) 2.2145(8) Co(1)-Co(3) 2.4747(5) Co(1)-Co(2) 2.4806(5) Co(3)-C(2) 1.775(3) Co(3)-C(1) 1.802(3) Co(3)-C(8) 1.908(3) Co(3)-P(1) 2.2118(9) Co(3)-Co(2) 2.4766(5) Co(4)-C(43) 1.765(3) Co(4)-C(42) 1.807(3) Co(4)-C(44) 1.877(3) Co(4)-P(4) 2.2145(8) Co(4)-Co(5) 2.4777(5) Co(4)-Co(6) 2.4796(5) Co(5)-C(41) 1.790(3) Co(5)-C(40) 1.799(3) Co(5)-C(39) 1.815(3) Co(5)-C(44) 1.921(3) Co(5)-Co(6) 2.4785(5) Co(6)-C(38) 1.774(3) Co(6)-C(37) 1.807(3) Co(6)-C(44) 1.907(3) Co(6)-P(3) 2.2055(9) Co(2)-C(5) 1.785(3) Co(2)-C(4) 1.802(3) Co(2)-C(3) 1.816(3) Co(2)-C(8) 1.926(3) P(4)-C(67) 1.821(3) P(4)-C(61) 1.831(3) P(2)-C(31) 1.820(3) P(2)-C(25) 1.829(3) P(1)-C(19) 1.820(3) P(1)-C(13) 1.839(3) P(3)-C(55) 1.823(3) P(3)-C(49) 1.828(3) O(18)-C(45) 1.359(3) O(18)-C(46) 1.438(3) O(9)-C(9) 1.362(3) O(9)-C(10) 1.453(3) O(6)-C(6) 1.137(3) O(14)-C(41) 1.139(3) O(5)-C(5) 1.143(3) O(16)-C(43) 1.145(4) O(8)-C(9) 1.212(3) O(7)-C(7) 1.141(4) O(17)-C(45) 1.211(3) O(15)-C(42) 1.136(3) O(1)-C(1) 1.144(3) C(44)-C(45) 1.467(4) O(13)-C(40) 1.145(3) O(4)-C(4) 1.139(3) O(10)-C(37) 1.141(3) O(12)-C(39) 1.143(3) O(2)-C(2) 1.144(4) O(3)-C(3) 1.139(4) C(62)-C(63) 1.386(4) C(62)-C(61) 1.391(4) O(11)-C(38) 1.142(3) C(8)-C(9) 1.467(4) C(26)-C(25) 1.383(4) C(26)-C(27) 1.383(4) C(49)-C(50) 1.385(4) C(49)-C(54) 1.387(4) C(61)-C(66) 1.387(4) C(19)-C(20) 1.392(4) C(19)-C(24) 1.392(4) C(25)-C(30) 1.385(4) C(20)-C(21) 1.392(4) C(23)-C(22) 1.377(5) C(23)-C(24) 1.388(4) C(13)-C(18) 1.386(4) C(13)-C(14) 1.393(4) C(55)-C(56) 1.391(4) C(55)-C(60) 1.398(4) C(67)-C(68) 1.389(4) C(67)-C(72) 1.392(4) C(27)-C(28) 1.371(5) C(63)-C(64) 1.374(5) C(57)-C(58) 1.363(5) C(57)-C(56) 1.394(4) C(72)-C(71) 1.381(4) C(10)-C(11) 1.471(4) C(60)-C(59) 1.389(4) C(36)-C(35) 1.379(4) C(36)-C(31) 1.391(4) C(59)-C(58) 1.380(5) C(21)-C(22) 1.376(5) C(11)-C(12) 1.310(5) C(30)-C(29) 1.378(4) C(69)-C(68) 1.378(4) C(69)-C(70) 1.394(4) C(31)-C(32) 1.383(4) C(34)-C(33) 1.385(5) C(34)-C(35) 1.389(5) C(14)-C(15) 1.393(4) C(32)-C(33) 1.379(4) C(66)-C(65) 1.378(4) C(54)-C(53) 1.386(4) C(70)-C(71) 1.376(5) C(50)-C(51) 1.385(4) C(65)-C(64) 1.381(4) C(52)-C(53) 1.369(5) C(52)-C(51) 1.380(5) C(29)-C(28) 1.375(4) C(18)-C(17) 1.382(4) C(17)-C(16) 1.369(4) C(15)-C(16) 1.386(4) C(47)-C(48) 1.315(4) C(47)-C(46) 1.473(4) C(7)-Co(1)-C(6) 100.97(13) C(7)-Co(1)-C(8) 109.43(13) C(6)-Co(1)-C(8) 141.08(12) C(7)-Co(1)-P(2) 93.77(10) C(6)-Co(1)-P(2) 107.17(9) C(8)-Co(1)-P(2) 94.72(9) C(7)-Co(1)-Co(3) 94.66(10) C(6)-Co(1)-Co(3) 105.30(9) C(8)-Co(1)-Co(3) 49.71(8) P(2)-Co(1)-Co(3) 144.14(3) C(7)-Co(1)-Co(2) 153.76(10) C(6)-Co(1)-Co(2) 92.88(9) C(8)-Co(1)-Co(2) 50.13(8) P(2)-Co(1)-Co(2) 103.36(3) Co(3)-Co(1)-Co(2) 59.972(15) C(2)-Co(3)-C(1) 103.28(14) C(2)-Co(3)-C(8) 107.83(13) C(1)-Co(3)-C(8) 140.18(13) C(2)-Co(3)-P(1) 97.91(10) C(1)-Co(3)-P(1) 100.98(10) C(8)-Co(3)-P(1) 98.74(8) C(2)-Co(3)-Co(1) 148.07(10) C(1)-Co(3)-Co(1) 92.39(10) C(8)-Co(3)-Co(1) 48.72(8) P(1)-Co(3)-Co(1) 106.28(3) C(2)-Co(3)-Co(2) 88.41(10) C(1)-Co(3)-Co(2) 107.79(10) C(8)-Co(3)-Co(2) 50.08(8) P(1)-Co(3)-Co(2) 148.27(3) Co(1)-Co(3)-Co(2) 60.134(15) C(43)-Co(4)-C(42) 102.55(13) C(43)-Co(4)-C(44) 108.29(13) C(42)-Co(4)-C(44) 140.73(13) C(43)-Co(4)-P(4) 93.20(10) C(42)-Co(4)-P(4) 106.10(9) C(44)-Co(4)-P(4) 95.96(9) C(43)-Co(4)-Co(5) 153.50(10) C(42)-Co(4)-Co(5) 92.77(9) C(44)-Co(4)-Co(5) 50.05(8) P(4)-Co(4)-Co(5) 103.26(3) C(43)-Co(4)-Co(6) 94.87(10) C(42)-Co(4)-Co(6) 104.88(9) C(44)-Co(4)-Co(6) 49.59(8) P(4)-Co(4)-Co(6) 145.36(3) Co(5)-Co(4)-Co(6) 59.997(15) C(41)-Co(5)-C(40) 97.02(13) C(41)-Co(5)-C(39) 101.06(13) C(40)-Co(5)-C(39) 108.01(13) C(41)-Co(5)-C(44) 111.49(12) C(40)-Co(5)-C(44) 96.76(12) C(39)-Co(5)-C(44) 136.03(12) C(41)-Co(5)-Co(4) 94.85(9) C(40)-Co(5)-Co(4) 145.18(10) C(39)-Co(5)-Co(4) 101.59(9) C(44)-Co(5)-Co(4) 48.50(8) C(41)-Co(5)-Co(6) 154.45(9) C(40)-Co(5)-Co(6) 101.75(9) C(39)-Co(5)-Co(6) 89.49(9) C(44)-Co(5)-Co(6) 49.41(8) Co(4)-Co(5)-Co(6) 60.040(15) C(38)-Co(6)-C(37) 105.31(14) C(38)-Co(6)-C(44) 106.84(12) C(37)-Co(6)-C(44) 139.95(13) C(38)-Co(6)-P(3) 95.58(10) C(37)-Co(6)-P(3) 100.80(10) C(44)-Co(6)-P(3) 99.20(9) C(38)-Co(6)-Co(5) 91.21(9) C(37)-Co(6)-Co(5) 106.64(10) C(44)-Co(6)-Co(5) 49.88(8) P(3)-Co(6)-Co(5) 148.85(3) C(38)-Co(6)-Co(4) 149.73(10) C(37)-Co(6)-Co(4) 92.70(10) C(44)-Co(6)-Co(4) 48.52(8) P(3)-Co(6)-Co(4) 104.85(3) Co(5)-Co(6)-Co(4) 59.963(15) C(5)-Co(2)-C(4) 96.18(13) C(5)-Co(2)-C(3) 99.89(14) C(4)-Co(2)-C(3) 106.81(13) C(5)-Co(2)-C(8) 113.49(13) C(4)-Co(2)-C(8) 97.47(13) C(3)-Co(2)-C(8) 136.05(12) C(5)-Co(2)-Co(3) 155.32(10) C(4)-Co(2)-Co(3) 103.31(10) C(3)-Co(2)-Co(3) 88.93(10) C(8)-Co(2)-Co(3) 49.45(8) C(5)-Co(2)-Co(1) 95.56(10) C(4)-Co(2)-Co(1) 145.82(10) C(3)-Co(2)-Co(1) 102.60(9) C(8)-Co(2)-Co(1) 48.53(8) Co(3)-Co(2)-Co(1) 59.894(15) C(67)-P(4)-C(61) 101.99(13) C(67)-P(4)-Co(4) 121.29(10) C(61)-P(4)-Co(4) 117.14(9) C(31)-P(2)-C(25) 101.38(13) C(31)-P(2)-Co(1) 122.09(10) C(25)-P(2)-Co(1) 116.33(9) C(19)-P(1)-C(13) 104.90(13) C(19)-P(1)-Co(3) 118.57(10) C(13)-P(1)-Co(3) 116.21(10) C(55)-P(3)-C(49) 103.10(13) C(55)-P(3)-Co(6) 119.15(10) C(49)-P(3)-Co(6) 118.01(10) C(45)-O(18)-C(46) 116.3(2) C(9)-O(9)-C(10) 116.8(2) C(45)-C(44)-Co(4) 134.8(2) C(45)-C(44)-Co(6) 128.6(2) Co(4)-C(44)-Co(6) 81.89(11) C(45)-C(44)-Co(5) 129.9(2) Co(4)-C(44)-Co(5) 81.45(11) Co(6)-C(44)-Co(5) 80.71(11) C(63)-C(62)-C(61) 120.0(3) C(9)-C(8)-Co(1) 134.4(2) C(9)-C(8)-Co(3) 128.2(2) Co(1)-C(8)-Co(3) 81.57(10) C(9)-C(8)-Co(2) 131.2(2) Co(1)-C(8)-Co(2) 81.34(11) Co(3)-C(8)-Co(2) 80.47(11) C(25)-C(26)-C(27) 120.4(3) O(15)-C(42)-Co(4) 177.3(3) C(50)-C(49)-C(54) 119.2(3) C(50)-C(49)-P(3) 121.4(2) C(54)-C(49)-P(3) 119.3(2) O(6)-C(6)-Co(1) 176.8(3) C(66)-C(61)-C(62) 119.4(3) C(66)-C(61)-P(4) 120.6(2) C(62)-C(61)-P(4) 120.1(2) O(12)-C(39)-Co(5) 177.0(3) C(20)-C(19)-C(24) 119.7(3) C(20)-C(19)-P(1) 120.8(2) C(24)-C(19)-P(1) 119.6(2) C(26)-C(25)-C(30) 119.2(3) C(26)-C(25)-P(2) 120.7(2) C(30)-C(25)-P(2) 120.0(2) O(3)-C(3)-Co(2) 178.3(3) O(1)-C(1)-Co(3) 179.0(3) C(19)-C(20)-C(21) 119.6(3) O(5)-C(5)-Co(2) 176.2(3) C(22)-C(23)-C(24) 120.6(3) O(8)-C(9)-O(9) 121.9(3) O(8)-C(9)-C(8) 127.1(3) O(9)-C(9)-C(8) 111.0(2) O(13)-C(40)-Co(5) 178.0(3) C(18)-C(13)-C(14) 118.3(3) C(18)-C(13)-P(1) 123.3(2) C(14)-C(13)-P(1) 118.4(2) O(16)-C(43)-Co(4) 178.3(3) O(14)-C(41)-Co(5) 177.0(3) C(56)-C(55)-C(60) 119.2(3) C(56)-C(55)-P(3) 121.4(2) C(60)-C(55)-P(3) 119.4(2) O(11)-C(38)-Co(6) 177.4(3) C(68)-C(67)-C(72) 119.0(3) C(68)-C(67)-P(4) 121.5(2) C(72)-C(67)-P(4) 119.5(2) C(28)-C(27)-C(26) 119.8(3) C(64)-C(63)-C(62) 120.0(3) C(58)-C(57)-C(56) 120.8(3) C(71)-C(72)-C(67) 120.0(3) O(10)-C(37)-Co(6) 179.0(3) O(9)-C(10)-C(11) 108.0(2) O(17)-C(45)-O(18) 121.8(3) O(17)-C(45)-C(44) 127.1(3) O(18)-C(45)-C(44) 111.1(2) C(55)-C(56)-C(57) 119.5(3) C(59)-C(60)-C(55) 120.2(3) O(4)-C(4)-Co(2) 178.7(3) O(7)-C(7)-Co(1) 178.5(3) C(35)-C(36)-C(31) 120.0(3) C(58)-C(59)-C(60) 119.7(3) C(22)-C(21)-C(20) 120.5(3) C(12)-C(11)-C(10) 125.4(3) C(23)-C(24)-C(19) 119.7(3) C(29)-C(30)-C(25) 120.1(3) C(68)-C(69)-C(70) 119.7(3) C(32)-C(31)-C(36) 119.4(3) C(32)-C(31)-P(2) 122.1(2) C(36)-C(31)-P(2) 118.3(2) C(33)-C(34)-C(35) 119.5(3) O(2)-C(2)-Co(3) 177.0(3) C(15)-C(14)-C(13) 121.0(3) C(33)-C(32)-C(31) 120.6(3) C(36)-C(35)-C(34) 120.4(3) C(65)-C(66)-C(61) 120.2(3) C(53)-C(54)-C(49) 120.1(3) C(69)-C(68)-C(67) 120.8(3) C(71)-C(70)-C(69) 119.6(3) C(57)-C(58)-C(59) 120.5(3) C(51)-C(50)-C(49) 120.0(3) C(32)-C(33)-C(34) 120.1(3) C(66)-C(65)-C(64) 120.1(3) C(21)-C(22)-C(23) 119.8(3) C(53)-C(52)-C(51) 119.6(3) C(52)-C(53)-C(54) 120.6(3) C(28)-C(29)-C(30) 120.1(3) C(17)-C(18)-C(13) 120.9(3) C(16)-C(17)-C(18) 120.3(3) C(52)-C(51)-C(50) 120.5(3) C(70)-C(71)-C(72) 120.7(3) C(16)-C(15)-C(14) 119.0(3) C(17)-C(16)-C(15) 120.5(3) C(27)-C(28)-C(29) 120.3(3) C(48)-C(47)-C(46) 127.0(3) O(18)-C(46)-C(47) 109.4(2) C(63)-C(64)-C(65) 120.2(3) _____________________________________________________________ Symmetry transformations used to generate equivalent atoms: Table 4. Anisotropic displacement parameters (A^2 x 10^3) for s92. 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(1) 16(1) 19(1) 20(1) 1(1) -4(1) -5(1) Co(3) 15(1) 23(1) 23(1) 3(1) -4(1) -3(1) Co(4) 17(1) 18(1) 20(1) 1(1) -6(1) -4(1) Co(5) 20(1) 22(1) 18(1) 1(1) -4(1) -5(1) Co(6) 16(1) 21(1) 20(1) 2(1) -4(1) -4(1) Co(2) 20(1) 23(1) 19(1) 1(1) -4(1) -6(1) P(4) 19(1) 20(1) 23(1) 1(1) -6(1) -4(1) P(2) 17(1) 23(1) 23(1) 2(1) -5(1) -4(1) P(1) 17(1) 25(1) 24(1) 3(1) -2(1) -1(1) P(3) 17(1) 25(1) 22(1) 2(1) -4(1) -2(1) O(18) 33(1) 18(1) 21(1) 6(1) -7(1) -4(1) O(9) 29(1) 20(1) 20(1) 6(1) -6(1) -4(1) O(6) 35(1) 22(1) 37(1) 7(1) -9(1) -7(1) O(14) 25(1) 37(1) 38(1) 0(1) -2(1) -5(1) O(5) 25(1) 43(1) 38(1) 1(1) 1(1) -5(1) O(16) 34(1) 52(2) 30(1) -12(1) -3(1) -11(1) O(8) 50(2) 22(1) 32(1) 0(1) -10(1) -5(1) O(7) 35(2) 64(2) 29(1) -15(1) 1(1) -10(1) O(17) 67(2) 21(1) 31(1) 1(1) -14(1) -8(1) O(15) 39(1) 23(1) 43(1) 9(1) -14(1) -10(1) O(1) 47(2) 30(1) 61(2) 11(1) -9(1) 4(1) C(44) 18(2) 23(1) 17(2) 2(1) -5(1) -7(1) O(13) 44(2) 36(1) 39(1) -8(1) -9(1) -14(1) O(4) 56(2) 38(1) 45(2) -9(1) -11(1) -21(1) O(10) 47(2) 24(1) 57(2) 9(1) -10(1) 2(1) O(12) 41(2) 35(1) 35(1) 12(1) -14(1) -6(1) O(2) 31(1) 74(2) 39(2) 2(1) -13(1) -23(1) O(3) 48(2) 41(1) 41(2) 16(1) -18(1) -9(1) C(62) 32(2) 23(2) 30(2) 2(1) -9(2) 2(1) O(11) 29(1) 64(2) 37(1) -7(1) -11(1) -19(1) C(8) 17(2) 22(1) 15(2) 2(1) -4(1) -2(1) C(26) 32(2) 24(2) 27(2) 2(1) -11(2) 0(1) C(42) 22(2) 21(2) 28(2) 1(1) -10(1) -4(1) C(49) 20(2) 24(2) 22(2) 0(1) -2(1) -1(1) C(6) 20(2) 25(2) 24(2) -2(1) -8(1) -3(1) C(61) 12(2) 26(2) 28(2) 2(1) -6(1) 2(1) C(39) 21(2) 29(2) 21(2) 1(1) -2(1) -7(1) C(19) 21(2) 22(2) 26(2) 2(1) 2(1) -6(1) C(25) 17(2) 29(2) 22(2) 1(1) -5(1) 2(1) C(3) 28(2) 34(2) 24(2) 1(2) -6(2) -10(1) C(1) 20(2) 32(2) 31(2) 7(2) -2(1) -1(1) C(20) 26(2) 37(2) 32(2) 3(2) 0(2) -1(1) C(5) 30(2) 23(2) 24(2) 1(1) -6(2) -2(1) C(23) 39(2) 39(2) 24(2) -3(2) 4(2) -8(2) C(9) 13(2) 25(2) 27(2) -1(1) -3(1) -2(1) C(40) 22(2) 35(2) 21(2) 3(1) -3(1) -4(1) C(13) 24(2) 23(2) 27(2) 3(1) -2(1) -5(1) C(43) 19(2) 29(2) 30(2) 1(2) -5(1) -6(1) C(41) 24(2) 24(2) 23(2) 4(1) -7(1) -6(1) C(55) 19(2) 25(2) 26(2) -1(1) 1(1) -4(1) C(38) 20(2) 37(2) 21(2) 3(1) 1(1) -5(1) C(67) 22(2) 29(2) 22(2) -2(1) -6(1) -4(1) C(27) 39(2) 28(2) 35(2) -4(2) -13(2) 1(1) C(63) 34(2) 32(2) 37(2) -6(2) -14(2) 1(2) C(57) 25(2) 31(2) 49(2) -2(2) 0(2) 3(1) C(72) 23(2) 29(2) 41(2) -5(2) -4(2) -1(1) C(37) 22(2) 33(2) 28(2) 3(2) -3(1) -4(1) C(10) 41(2) 22(2) 33(2) 11(1) -11(2) -8(1) C(45) 16(2) 24(2) 23(2) 0(1) -4(1) -3(1) C(56) 26(2) 37(2) 36(2) -1(2) -5(2) -2(1) C(60) 29(2) 34(2) 24(2) 6(1) -4(1) -6(1) C(4) 26(2) 31(2) 28(2) 1(2) -5(2) -7(1) C(7) 18(2) 31(2) 32(2) 1(2) -4(1) -7(1) C(36) 24(2) 34(2) 42(2) -2(2) -4(2) -3(1) C(59) 41(2) 42(2) 26(2) -4(2) 0(2) -10(2) C(21) 27(2) 28(2) 47(2) 2(2) 2(2) 5(1) C(11) 35(2) 43(2) 31(2) 16(2) -1(2) -7(2) C(24) 24(2) 32(2) 29(2) 5(2) 0(2) -1(1) C(30) 32(2) 61(2) 32(2) 13(2) -13(2) -21(2) C(69) 27(2) 40(2) 52(2) 6(2) 6(2) -7(2) C(31) 19(2) 31(2) 22(2) -1(1) -6(1) -6(1) C(34) 23(2) 60(2) 51(2) -6(2) 7(2) -9(2) C(2) 22(2) 41(2) 26(2) 5(2) -2(2) -9(1) C(14) 30(2) 31(2) 32(2) 2(2) 5(2) -5(1) C(32) 26(2) 38(2) 39(2) 10(2) -2(2) -3(2) C(35) 22(2) 45(2) 67(3) -8(2) 4(2) -4(2) C(66) 29(2) 44(2) 35(2) 5(2) -11(2) -16(2) C(54) 26(2) 39(2) 41(2) 12(2) -10(2) -4(2) C(68) 24(2) 29(2) 37(2) 4(2) 3(2) -1(1) C(70) 29(2) 51(2) 50(2) -4(2) 9(2) -10(2) C(58) 35(2) 33(2) 34(2) -7(2) 12(2) -5(2) C(50) 24(2) 29(2) 42(2) 3(2) -4(2) -2(1) C(33) 32(2) 52(2) 45(2) 13(2) 0(2) -12(2) C(65) 39(2) 54(2) 32(2) 15(2) -14(2) -14(2) C(22) 35(2) 30(2) 39(2) -5(2) 9(2) -4(2) C(52) 32(2) 41(2) 42(2) 4(2) -1(2) -17(2) C(53) 41(2) 33(2) 51(2) 16(2) -8(2) -9(2) C(29) 32(2) 72(3) 30(2) 19(2) -10(2) -19(2) C(18) 29(2) 30(2) 36(2) -3(2) 4(2) 0(1) C(17) 28(2) 38(2) 48(2) 0(2) 11(2) -7(2) C(51) 17(2) 43(2) 47(2) -4(2) -2(2) -4(1) C(71) 21(2) 41(2) 64(3) -13(2) 4(2) 0(2) C(15) 43(2) 30(2) 38(2) 1(2) 1(2) -8(2) C(16) 36(2) 36(2) 47(2) 9(2) -1(2) -18(2) C(28) 27(2) 52(2) 28(2) -1(2) -12(2) 3(2) C(47) 38(2) 28(2) 26(2) 10(2) -1(2) -3(1) C(46) 29(2) 24(2) 28(2) 10(1) -2(2) -1(1) C(64) 34(2) 55(2) 27(2) 0(2) -13(2) 1(2) C(48) 43(2) 57(2) 28(2) 13(2) -8(2) -2(2) C(12) 78(3) 53(2) 39(2) 1(2) -10(2) -9(2) _______________________________________________________________________ Table 5. Hydrogen coordinates ( x 10^4) and isotropic displacement parameters (A^2 x 10^3) for s92. ________________________________________________________________ x y z U(eq) ________________________________________________________________ H(4) 13172 1743 -2538 24 H(2) 8234 1640 2597 25 H(1) 4696 2219 3663 27 H(3) 9672 2390 -1328 25 H(62) 14258 3685 -1723 34 H(26) 9461 3555 3306 33 H(20) 2583 4042 3267 39 H(23) 3620 4545 5431 42 H(27) 9833 3762 4435 40 H(63) 14775 3742 -619 41 H(57) 6788 5466 -921 43 H(72) 15108 1360 -3079 38 H(10A) 7027 -197 3651 37 H(10B) 5833 -208 3645 37 H(56) 7558 4253 -1674 39 H(60) 9391 3406 -230 34 H(36) 10249 1263 2268 40 H(59) 8668 4674 481 44 H(21) 1780 5275 3989 42 H(11) 5574 800 4684 44 H(24) 4393 3275 4741 34 H(30) 7973 1340 3971 48 H(69) 15459 4386 -3871 49 H(34) 11976 2901 978 54 H(14) 4053 734 2804 38 H(32) 9054 3823 1762 42 H(35) 11798 1507 1588 54 H(66) 13188 1207 -1231 42 H(54) 8884 930 -878 42 H(68) 13975 4059 -3150 37 H(70) 16743 3179 -4244 53 H(58) 7366 5694 128 43 H(50) 7075 2627 -1967 38 H(33) 10599 4063 1075 52 H(65) 13712 1271 -135 49 H(22) 2307 5530 5061 43 H(52) 6064 277 -1097 46 H(53) 7607 -73 -676 49 H(29) 8361 1545 5093 52 H(18) 2032 2424 4111 39 H(17) 816 1378 4113 47 H(51) 5792 1633 -1735 43 H(71) 16568 1682 -3830 52 H(15) 2842 -338 2830 44 H(16) 1217 3 3487 47 H(28) 9265 2767 5327 43 H(47) 11092 -170 -289 37 H(46A) 11926 -157 -1491 33 H(46B) 10723 -140 -1464 33 H(64) 14498 2541 171 46 H(48A) 11062 1722 -497 51 H(48B) 10946 1188 252 51 H(12A) 7327 -334 4859 68 H(12B) 6554 255 5467 68 ________________________________________________________________ Table 6. Hydrogen bonds for s92 [A and deg.]. ____________________________________________________________________________ D-H...A d(D-H) d(H...A) d(D...A) <(DHA)