Table 1. Crystal data and structure refinement for marc004a. Identification code marc004a Empirical formula C35 H26 O5 Formula weight 526.56 Temperature 100(2) K Wavelength 1.54178 A Crystal system, space group Monoclinic, C2/c Unit cell dimensions a = 19.9030(8) A alpha = 90 deg. b = 11.3141(5) A beta = 90.020(2) deg. c = 22.0976(9) A gamma = 90 deg. Volume 4976.0(4) A^3 Z, Calculated density 8, 1.406 Mg/m^3 Absorption coefficient 0.753 mm^-1 F(000) 2208 Crystal size 0.195 x 0.184 x 0.180 mm Theta range for data collection 4.443 to 75.481 deg. Limiting indices -24<=h<=24, -14<=k<=14, -26<=l<=27 Reflections collected / unique 35825 / 5111 [R(int) = 0.0320] Completeness to theta = 67.679 99.8 % Absorption correction Semi-empirical from equivalents Max. and min. transmission 0.7539 and 0.7072 Refinement method Full-matrix least-squares on F^2 Data / restraints / parameters 5111 / 0 / 445 Goodness-of-fit on F^2 1.040 Final R indices [I>2sigma(I)] R1 = 0.0356, wR2 = 0.0973 R indices (all data) R1 = 0.0378, wR2 = 0.0994 Extinction coefficient n/a Largest diff. peak and hole 0.293 and -0.227 e.A^-3 Table 2. Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for marc004a. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________ x y z U(eq) ________________________________________________________________ O(1) 3332(1) 5307(1) 1798(1) 19(1) O(2) 2648(1) 4856(1) 2619(1) 19(1) O(3) 2453(1) 3674(1) 1471(1) 21(1) O(4) 3496(1) 1039(1) 2820(1) 24(1) O(5) 6170(1) 2339(1) 4305(1) 25(1) C(1) 3157(1) 4427(1) 2238(1) 17(1) C(2) 2897(1) 3363(1) 1898(1) 18(1) C(3) 3051(1) 2263(1) 2072(1) 20(1) C(4) 3492(1) 2032(1) 2585(1) 19(1) C(5) 3918(1) 3024(1) 2812(1) 17(1) C(6) 3755(1) 4149(1) 2633(1) 16(1) C(7) 4098(1) 5154(1) 2861(1) 16(1) C(8) 3959(1) 6287(1) 2590(1) 17(1) C(9) 4232(1) 7333(1) 2832(1) 18(1) C(10) 4117(1) 8402(1) 2524(1) 21(1) C(11) 3751(1) 8421(1) 1995(1) 22(1) C(12) 3482(1) 7385(1) 1749(1) 21(1) C(13) 3586(1) 6334(1) 2050(1) 18(1) C(14) 4489(1) 2861(1) 3205(1) 18(1) C(15) 4763(1) 1726(1) 3328(1) 23(1) C(16) 5311(1) 1582(1) 3694(1) 24(1) C(17) 5629(1) 2577(1) 3946(1) 21(1) C(18) 5397(1) 3694(1) 3820(1) 19(1) C(19) 4811(1) 3871(1) 3465(1) 17(1) C(20) 4560(1) 5043(1) 3333(1) 16(1) C(21) 4737(1) 6125(1) 3663(1) 17(1) C(22) 4985(1) 6099(1) 4263(1) 21(1) C(23) 5125(1) 7125(1) 4577(1) 24(1) C(24) 5017(1) 8222(1) 4309(1) 25(1) C(26) 4743(1) 8277(1) 3739(1) 23(1) C(27) 4586(1) 7248(1) 3408(1) 18(1) C(28) 2122(1) 2718(1) 1160(1) 24(1) C(29) 6452(1) 3319(1) 4630(1) 27(1) C1A1 7460(1) 6011(1) 4596(1) 29(1) C2A1 6852(1) 6244(1) 4876(1) 34(1) C3A1 6769(1) 6031(2) 5487(1) 36(1) C4A1 7303(1) 5579(1) 5819(1) 38(1) C5A1 7911(1) 5350(1) 5536(1) 34(1) C6A1 8001(1) 5569(1) 4923(1) 27(1) C7A1 8667(1) 5370(2) 4619(1) 40(1) C1B1 7329(4) 6243(9) 4741(4) 29(1) C2B1 7839(5) 6124(9) 4316(3) 34(1) C3B1 8425(4) 5520(9) 4465(4) 36(1) C4B1 8500(4) 5035(9) 5039(4) 38(1) C5B1 7989(5) 5154(9) 5464(3) 34(1) C6B1 7404(4) 5758(9) 5315(4) 27(1) C7B1 6902(9) 5912(17) 5745(9) 40(1) ________________________________________________________________ Table 3. Bond lengths [A] and angles [deg] for marc004a. _____________________________________________________________ O(1)-C(13) 1.3836(12) O(1)-C(1) 1.4343(12) O(2)-C(1) 1.4044(12) O(2)-H(1) 0.895(18) O(3)-C(2) 1.3389(13) O(3)-C(28) 1.4408(13) O(4)-C(4) 1.2377(13) O(5)-C(17) 1.3641(13) O(5)-C(29) 1.4345(15) C(1)-C(2) 1.5100(14) C(1)-C(6) 1.5105(14) C(2)-C(3) 1.3393(15) C(3)-C(4) 1.4558(15) C(3)-H(2) 0.963(16) C(4)-C(5) 1.4938(14) C(5)-C(6) 1.3721(14) C(5)-C(14) 1.4397(14) C(6)-C(7) 1.4185(14) C(7)-C(20) 1.3959(14) C(7)-C(8) 1.4418(14) C(8)-C(13) 1.4064(15) C(8)-C(9) 1.4072(14) C(9)-C(10) 1.4063(15) C(9)-C(27) 1.4588(15) C(10)-C(11) 1.3780(16) C(10)-H(3) 0.980(15) C(11)-C(12) 1.3983(16) C(11)-H(4) 0.972(14) C(12)-C(13) 1.3780(15) C(12)-H(5) 0.982(15) C(14)-C(15) 1.4211(15) C(14)-C(19) 1.4308(14) C(15)-C(16) 1.3668(16) C(15)-H(6) 0.983(15) C(16)-C(17) 1.4062(16) C(16)-H(7) 1.014(16) C(17)-C(18) 1.3748(15) C(18)-C(19) 1.4209(14) C(18)-H(8) 0.945(14) C(19)-C(20) 1.4458(14) C(20)-C(21) 1.4684(14) C(21)-C(22) 1.4135(15) C(21)-C(27) 1.4218(14) C(22)-C(23) 1.3815(15) C(22)-H(9) 0.977(14) C(23)-C(24) 1.3919(17) C(23)-H(10) 0.984(15) C(24)-C(26) 1.3742(17) C(24)-H(11) 0.985(16) C(26)-C(27) 1.4097(15) C(26)-H(12) 0.980(15) C(28)-H(13) 0.993(16) C(28)-H(14) 0.960(15) C(28)-H(15) 0.974(15) C(29)-H(16) 0.981(15) C(29)-H(17) 0.978(15) C(29)-H(18) 0.990(15) C1A1-C2A1 1.383(2) C1A1-C6A1 1.3889(19) C1A1-H1A1 0.9500 C2A1-C3A1 1.382(2) C2A1-H2A1 0.9500 C3A1-C4A1 1.389(3) C3A1-H3A1 0.9500 C4A1-C5A1 1.388(3) C4A1-H4A1 0.9500 C5A1-C6A1 1.388(2) C5A1-H5A1 0.9500 C6A1-C7A1 1.503(2) C7A1-H7A1 0.9800 C7A1-H7B1 0.9800 C7A1-H7C1 0.9800 C1B1-C2B1 1.3900 C1B1-C6B1 1.3900 C1B1-H1B1 0.9500 C2B1-C3B1 1.3900 C2B1-H2B1 0.9500 C3B1-C4B1 1.3900 C3B1-H3B1 0.9500 C4B1-C5B1 1.3900 C4B1-H4B1 0.9500 C5B1-C6B1 1.3900 C5B1-H5B1 0.9500 C6B1-C7B1 1.390(19) C7B1-H7D1 0.9800 C7B1-H7E1 0.9800 C7B1-H7F1 0.9800 C(13)-O(1)-C(1) 113.50(8) C(1)-O(2)-H(1) 108.5(11) C(2)-O(3)-C(28) 116.15(8) C(17)-O(5)-C(29) 116.56(9) O(2)-C(1)-O(1) 110.03(8) O(2)-C(1)-C(2) 109.10(8) O(1)-C(1)-C(2) 107.42(8) O(2)-C(1)-C(6) 107.01(8) O(1)-C(1)-C(6) 110.20(8) C(2)-C(1)-C(6) 113.08(8) O(3)-C(2)-C(3) 126.75(10) O(3)-C(2)-C(1) 111.54(9) C(3)-C(2)-C(1) 121.28(9) C(2)-C(3)-C(4) 121.93(10) C(2)-C(3)-H(2) 122.1(9) C(4)-C(3)-H(2) 115.6(9) O(4)-C(4)-C(3) 119.56(10) O(4)-C(4)-C(5) 122.44(10) C(3)-C(4)-C(5) 118.00(9) C(6)-C(5)-C(14) 118.60(9) C(6)-C(5)-C(4) 117.73(9) C(14)-C(5)-C(4) 123.67(9) C(5)-C(6)-C(7) 121.86(9) C(5)-C(6)-C(1) 123.14(9) C(7)-C(6)-C(1) 114.68(9) C(20)-C(7)-C(6) 120.65(9) C(20)-C(7)-C(8) 121.12(9) C(6)-C(7)-C(8) 118.23(9) C(13)-C(8)-C(9) 119.63(9) C(13)-C(8)-C(7) 119.17(9) C(9)-C(8)-C(7) 121.03(9) C(10)-C(9)-C(8) 118.52(10) C(10)-C(9)-C(27) 123.82(10) C(8)-C(9)-C(27) 117.56(9) C(11)-C(10)-C(9) 120.59(10) C(11)-C(10)-H(3) 117.8(8) C(9)-C(10)-H(3) 121.6(8) C(10)-C(11)-C(12) 121.28(10) C(10)-C(11)-H(4) 119.3(8) C(12)-C(11)-H(4) 119.4(8) C(13)-C(12)-C(11) 118.62(10) C(13)-C(12)-H(5) 120.1(9) C(11)-C(12)-H(5) 121.2(9) C(12)-C(13)-O(1) 118.43(9) C(12)-C(13)-C(8) 121.36(10) O(1)-C(13)-C(8) 120.18(9) C(15)-C(14)-C(19) 118.21(9) C(15)-C(14)-C(5) 122.25(10) C(19)-C(14)-C(5) 119.50(9) C(16)-C(15)-C(14) 121.83(10) C(16)-C(15)-H(6) 121.1(9) C(14)-C(15)-H(6) 117.1(9) C(15)-C(16)-C(17) 119.90(10) C(15)-C(16)-H(7) 121.0(9) C(17)-C(16)-H(7) 119.1(9) O(5)-C(17)-C(18) 124.34(10) O(5)-C(17)-C(16) 115.39(10) C(18)-C(17)-C(16) 120.26(10) C(17)-C(18)-C(19) 121.16(10) C(17)-C(18)-H(8) 119.5(8) C(19)-C(18)-H(8) 119.3(8) C(18)-C(19)-C(14) 118.49(9) C(18)-C(19)-C(20) 121.55(9) C(14)-C(19)-C(20) 119.85(9) C(7)-C(20)-C(19) 117.37(9) C(7)-C(20)-C(21) 117.01(9) C(19)-C(20)-C(21) 125.60(9) C(22)-C(21)-C(27) 117.65(9) C(22)-C(21)-C(20) 122.15(9) C(27)-C(21)-C(20) 119.80(9) C(23)-C(22)-C(21) 121.62(10) C(23)-C(22)-H(9) 119.3(8) C(21)-C(22)-H(9) 119.0(8) C(22)-C(23)-C(24) 120.24(10) C(22)-C(23)-H(10) 120.2(8) C(24)-C(23)-H(10) 119.5(8) C(26)-C(24)-C(23) 119.47(10) C(26)-C(24)-H(11) 119.4(9) C(23)-C(24)-H(11) 121.1(9) C(24)-C(26)-C(27) 121.74(11) C(24)-C(26)-H(12) 117.4(8) C(27)-C(26)-H(12) 120.8(8) C(26)-C(27)-C(21) 119.02(10) C(26)-C(27)-C(9) 120.36(10) C(21)-C(27)-C(9) 120.48(9) O(3)-C(28)-H(13) 104.4(9) O(3)-C(28)-H(14) 109.7(9) H(13)-C(28)-H(14) 112.0(12) O(3)-C(28)-H(15) 110.2(8) H(13)-C(28)-H(15) 109.6(12) H(14)-C(28)-H(15) 110.8(12) O(5)-C(29)-H(16) 110.5(8) O(5)-C(29)-H(17) 110.7(8) H(16)-C(29)-H(17) 111.2(12) O(5)-C(29)-H(18) 104.6(9) H(16)-C(29)-H(18) 109.6(12) H(17)-C(29)-H(18) 110.0(12) C2A1-C1A1-C6A1 121.00(14) C2A1-C1A1-H1A1 119.5 C6A1-C1A1-H1A1 119.5 C3A1-C2A1-C1A1 120.53(14) C3A1-C2A1-H2A1 119.7 C1A1-C2A1-H2A1 119.7 C2A1-C3A1-C4A1 119.22(15) C2A1-C3A1-H3A1 120.4 C4A1-C3A1-H3A1 120.4 C5A1-C4A1-C3A1 119.90(14) C5A1-C4A1-H4A1 120.0 C3A1-C4A1-H4A1 120.0 C4A1-C5A1-C6A1 121.23(15) C4A1-C5A1-H5A1 119.4 C6A1-C5A1-H5A1 119.4 C5A1-C6A1-C1A1 118.10(14) C5A1-C6A1-C7A1 121.49(14) C1A1-C6A1-C7A1 120.39(13) C6A1-C7A1-H7A1 109.5 C6A1-C7A1-H7B1 109.5 H7A1-C7A1-H7B1 109.5 C6A1-C7A1-H7C1 109.5 H7A1-C7A1-H7C1 109.5 H7B1-C7A1-H7C1 109.5 C2B1-C1B1-C6B1 120.0 C2B1-C1B1-H1B1 120.0 C6B1-C1B1-H1B1 120.0 C1B1-C2B1-C3B1 120.0 C1B1-C2B1-H2B1 120.0 C3B1-C2B1-H2B1 120.0 C4B1-C3B1-C2B1 120.0 C4B1-C3B1-H3B1 120.0 C2B1-C3B1-H3B1 120.0 C5B1-C4B1-C3B1 120.0 C5B1-C4B1-H4B1 120.0 C3B1-C4B1-H4B1 120.0 C4B1-C5B1-C6B1 120.0 C4B1-C5B1-H5B1 120.0 C6B1-C5B1-H5B1 120.0 C5B1-C6B1-C1B1 120.0 C5B1-C6B1-C7B1 120.1(11) C1B1-C6B1-C7B1 119.9(11) C6B1-C7B1-H7D1 109.5 C6B1-C7B1-H7E1 109.5 H7D1-C7B1-H7E1 109.5 C6B1-C7B1-H7F1 109.5 H7D1-C7B1-H7F1 109.5 H7E1-C7B1-H7F1 109.5 _____________________________________________________________ Symmetry transformations used to generate equivalent atoms: Table 4. Anisotropic displacement parameters (A^2 x 10^3) for marc004a. 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(1) 23(1) 16(1) 17(1) 1(1) -3(1) -1(1) O(2) 17(1) 20(1) 19(1) -1(1) -2(1) 3(1) O(3) 22(1) 21(1) 19(1) -1(1) -7(1) -1(1) O(4) 26(1) 16(1) 32(1) 3(1) -7(1) -2(1) O(5) 22(1) 29(1) 26(1) 2(1) -8(1) 6(1) C(1) 18(1) 16(1) 17(1) 1(1) -1(1) 1(1) C(2) 17(1) 20(1) 16(1) 0(1) -1(1) 0(1) C(3) 21(1) 18(1) 21(1) -2(1) -2(1) -4(1) C(4) 19(1) 16(1) 22(1) -1(1) 0(1) 1(1) C(5) 17(1) 17(1) 18(1) -1(1) -1(1) 0(1) C(6) 16(1) 17(1) 16(1) 0(1) 0(1) 0(1) C(7) 16(1) 16(1) 17(1) -1(1) 2(1) 1(1) C(8) 15(1) 16(1) 19(1) 0(1) 2(1) 1(1) C(9) 16(1) 16(1) 22(1) 0(1) 2(1) 1(1) C(10) 21(1) 16(1) 27(1) 0(1) 0(1) -1(1) C(11) 22(1) 17(1) 27(1) 6(1) 0(1) 2(1) C(12) 22(1) 21(1) 20(1) 3(1) -1(1) 1(1) C(13) 17(1) 16(1) 20(1) -1(1) 1(1) 0(1) C(14) 18(1) 16(1) 18(1) 1(1) 0(1) 1(1) C(15) 23(1) 17(1) 27(1) 0(1) -3(1) 1(1) C(16) 24(1) 19(1) 29(1) 4(1) -3(1) 5(1) C(17) 17(1) 26(1) 19(1) 2(1) -2(1) 4(1) C(18) 17(1) 21(1) 18(1) 0(1) 0(1) 0(1) C(19) 16(1) 18(1) 16(1) 0(1) 1(1) 1(1) C(20) 15(1) 17(1) 17(1) 0(1) 1(1) -1(1) C(21) 15(1) 18(1) 19(1) -2(1) 1(1) -1(1) C(22) 20(1) 22(1) 20(1) -1(1) 0(1) 0(1) C(23) 22(1) 28(1) 20(1) -6(1) -1(1) -1(1) C(24) 25(1) 23(1) 28(1) -9(1) 0(1) -3(1) C(26) 22(1) 18(1) 29(1) -3(1) 0(1) -1(1) C(27) 15(1) 18(1) 22(1) -2(1) 1(1) -1(1) C(28) 23(1) 27(1) 23(1) -4(1) -6(1) -3(1) C(29) 21(1) 37(1) 23(1) -1(1) -5(1) 2(1) C1A1 28(1) 36(1) 22(1) -1(1) -4(1) -1(1) C2A1 26(1) 44(1) 34(1) 0(1) -4(1) 1(1) C3A1 34(1) 37(1) 36(1) -3(1) 5(1) -2(1) C4A1 59(1) 32(1) 23(1) 2(1) 2(1) 0(1) C5A1 44(1) 28(1) 31(1) -1(1) -12(1) 6(1) C6A1 27(1) 23(1) 30(1) -7(1) -6(1) -1(1) C7A1 27(1) 44(1) 49(1) -16(1) -6(1) 3(1) C1B1 28(1) 36(1) 22(1) -1(1) -4(1) -1(1) C2B1 26(1) 44(1) 34(1) 0(1) -4(1) 1(1) C3B1 34(1) 37(1) 36(1) -3(1) 5(1) -2(1) C4B1 59(1) 32(1) 23(1) 2(1) 2(1) 0(1) C5B1 44(1) 28(1) 31(1) -1(1) -12(1) 6(1) C6B1 27(1) 23(1) 30(1) -7(1) -6(1) -1(1) C7B1 27(1) 44(1) 49(1) -16(1) -6(1) 3(1) _______________________________________________________________________ Table 5. Hydrogen coordinates ( x 10^4) and isotropic displacement parameters (A^2 x 10^3) for marc004a. ________________________________________________________________ x y z U(eq) ________________________________________________________________ H(1) 2294(9) 5054(16) 2392(8) 47(5) H(2) 2840(8) 1578(14) 1896(7) 30(4) H(3) 4290(7) 9155(13) 2678(6) 26(3) H(4) 3677(7) 9169(13) 1790(6) 23(3) H(5) 3220(7) 7399(13) 1373(7) 29(4) H(6) 4546(8) 1045(13) 3133(7) 31(4) H(7) 5497(8) 767(14) 3782(7) 33(4) H(8) 5648(7) 4358(13) 3949(6) 22(3) H(9) 5030(7) 5339(13) 4468(6) 24(3) H(10) 5288(7) 7087(12) 4998(7) 26(3) H(11) 5119(8) 8961(14) 4526(7) 34(4) H(12) 4636(7) 9062(13) 3578(7) 29(4) H(13) 1825(8) 3116(14) 861(7) 34(4) H(14) 1872(7) 2253(13) 1444(7) 30(4) H(15) 2451(7) 2233(13) 948(6) 25(3) H(16) 6112(7) 3686(12) 4890(6) 24(3) H(17) 6646(7) 3895(12) 4349(6) 24(3) H(18) 6811(8) 2967(13) 4883(7) 31(4) H1A1 7508 6155 4175 35 H2A1 6489 6553 4645 41 H3A1 6351 6192 5677 43 H4A1 7251 5426 6239 46 H5A1 8274 5038 5766 41 H7A1 8595 5220 4187 60 H7B1 8890 4687 4803 60 H7C1 8949 6073 4669 60 H1B1 6929 6655 4639 35 H2B1 7788 6455 3924 41 H3B1 8773 5439 4175 43 H4B1 8900 4623 5141 46 H5B1 8040 4823 5856 41 H7D1 7095 5834 6151 60 H7E1 6554 5311 5688 60 H7F1 6704 6700 5700 60 ________________________________________________________________ Table 6. Torsion angles [deg] for marc004a. ________________________________________________________________ C(13)-O(1)-C(1)-O(2) 61.95(10) C(13)-O(1)-C(1)-C(2) -179.41(8) C(13)-O(1)-C(1)-C(6) -55.82(11) C(28)-O(3)-C(2)-C(3) -1.52(15) C(28)-O(3)-C(2)-C(1) -173.93(9) O(2)-C(1)-C(2)-O(3) 72.62(10) O(1)-C(1)-C(2)-O(3) -46.63(11) C(6)-C(1)-C(2)-O(3) -168.43(8) O(2)-C(1)-C(2)-C(3) -100.27(11) O(1)-C(1)-C(2)-C(3) 140.48(10) C(6)-C(1)-C(2)-C(3) 18.68(14) O(3)-C(2)-C(3)-C(4) -173.62(10) C(1)-C(2)-C(3)-C(4) -1.88(16) C(2)-C(3)-C(4)-O(4) 162.84(11) C(2)-C(3)-C(4)-C(5) -16.34(15) O(4)-C(4)-C(5)-C(6) -163.20(10) C(3)-C(4)-C(5)-C(6) 15.96(14) O(4)-C(4)-C(5)-C(14) 17.01(16) C(3)-C(4)-C(5)-C(14) -163.84(10) C(14)-C(5)-C(6)-C(7) -4.99(15) C(4)-C(5)-C(6)-C(7) 175.21(9) C(14)-C(5)-C(6)-C(1) -178.18(9) C(4)-C(5)-C(6)-C(1) 2.02(15) O(2)-C(1)-C(6)-C(5) 101.41(11) O(1)-C(1)-C(6)-C(5) -138.97(10) C(2)-C(1)-C(6)-C(5) -18.74(14) O(2)-C(1)-C(6)-C(7) -72.23(11) O(1)-C(1)-C(6)-C(7) 47.39(11) C(2)-C(1)-C(6)-C(7) 167.62(8) C(5)-C(6)-C(7)-C(20) -7.97(15) C(1)-C(6)-C(7)-C(20) 165.76(9) C(5)-C(6)-C(7)-C(8) 171.64(9) C(1)-C(6)-C(7)-C(8) -14.63(13) C(20)-C(7)-C(8)-C(13) 168.70(9) C(6)-C(7)-C(8)-C(13) -10.92(14) C(20)-C(7)-C(8)-C(9) -6.61(15) C(6)-C(7)-C(8)-C(9) 173.78(9) C(13)-C(8)-C(9)-C(10) 0.42(15) C(7)-C(8)-C(9)-C(10) 175.71(9) C(13)-C(8)-C(9)-C(27) 176.99(9) C(7)-C(8)-C(9)-C(27) -7.72(15) C(8)-C(9)-C(10)-C(11) -0.63(16) C(27)-C(9)-C(10)-C(11) -176.97(10) C(9)-C(10)-C(11)-C(12) 0.15(17) C(10)-C(11)-C(12)-C(13) 0.55(17) C(11)-C(12)-C(13)-O(1) -178.61(9) C(11)-C(12)-C(13)-C(8) -0.76(16) C(1)-O(1)-C(13)-C(12) -150.21(10) C(1)-O(1)-C(13)-C(8) 31.92(13) C(9)-C(8)-C(13)-C(12) 0.28(16) C(7)-C(8)-C(13)-C(12) -175.09(9) C(9)-C(8)-C(13)-O(1) 178.09(9) C(7)-C(8)-C(13)-O(1) 2.71(15) C(6)-C(5)-C(14)-C(15) -168.99(10) C(4)-C(5)-C(14)-C(15) 10.80(16) C(6)-C(5)-C(14)-C(19) 8.63(15) C(4)-C(5)-C(14)-C(19) -171.57(9) C(19)-C(14)-C(15)-C(16) 1.24(16) C(5)-C(14)-C(15)-C(16) 178.89(11) C(14)-C(15)-C(16)-C(17) -1.55(18) C(29)-O(5)-C(17)-C(18) 8.61(15) C(29)-O(5)-C(17)-C(16) -172.42(10) C(15)-C(16)-C(17)-O(5) 179.86(10) C(15)-C(16)-C(17)-C(18) -1.12(17) O(5)-C(17)-C(18)-C(19) -176.99(10) C(16)-C(17)-C(18)-C(19) 4.08(16) C(17)-C(18)-C(19)-C(14) -4.29(15) C(17)-C(18)-C(19)-C(20) 179.49(10) C(15)-C(14)-C(19)-C(18) 1.63(15) C(5)-C(14)-C(19)-C(18) -176.09(9) C(15)-C(14)-C(19)-C(20) 177.91(9) C(5)-C(14)-C(19)-C(20) 0.19(15) C(6)-C(7)-C(20)-C(19) 16.52(14) C(8)-C(7)-C(20)-C(19) -163.09(9) C(6)-C(7)-C(20)-C(21) -161.90(9) C(8)-C(7)-C(20)-C(21) 18.49(14) C(18)-C(19)-C(20)-C(7) 163.57(10) C(14)-C(19)-C(20)-C(7) -12.59(14) C(18)-C(19)-C(20)-C(21) -18.16(15) C(14)-C(19)-C(20)-C(21) 165.68(10) C(7)-C(20)-C(21)-C(22) 156.12(10) C(19)-C(20)-C(21)-C(22) -22.16(16) C(7)-C(20)-C(21)-C(27) -16.44(14) C(19)-C(20)-C(21)-C(27) 165.29(10) C(27)-C(21)-C(22)-C(23) -4.74(16) C(20)-C(21)-C(22)-C(23) -177.44(10) C(21)-C(22)-C(23)-C(24) 0.58(17) C(22)-C(23)-C(24)-C(26) 2.88(17) C(23)-C(24)-C(26)-C(27) -2.03(18) C(24)-C(26)-C(27)-C(21) -2.22(17) C(24)-C(26)-C(27)-C(9) 173.56(10) C(22)-C(21)-C(27)-C(26) 5.46(15) C(20)-C(21)-C(27)-C(26) 178.35(9) C(22)-C(21)-C(27)-C(9) -170.31(10) C(20)-C(21)-C(27)-C(9) 2.58(15) C(10)-C(9)-C(27)-C(26) 10.13(16) C(8)-C(9)-C(27)-C(26) -166.25(10) C(10)-C(9)-C(27)-C(21) -174.16(10) C(8)-C(9)-C(27)-C(21) 9.46(15) C6A1-C1A1-C2A1-C3A1 -0.6(2) C1A1-C2A1-C3A1-C4A1 0.0(2) C2A1-C3A1-C4A1-C5A1 0.2(2) C3A1-C4A1-C5A1-C6A1 0.2(2) C4A1-C5A1-C6A1-C1A1 -0.8(2) C4A1-C5A1-C6A1-C7A1 177.48(15) C2A1-C1A1-C6A1-C5A1 1.0(2) C2A1-C1A1-C6A1-C7A1 -177.33(14) C6B1-C1B1-C2B1-C3B1 0.0 C1B1-C2B1-C3B1-C4B1 0.0 C2B1-C3B1-C4B1-C5B1 0.0 C3B1-C4B1-C5B1-C6B1 0.0 C4B1-C5B1-C6B1-C1B1 0.0 C4B1-C5B1-C6B1-C7B1 -177.8(11) C2B1-C1B1-C6B1-C5B1 0.0 C2B1-C1B1-C6B1-C7B1 177.8(11) ________________________________________________________________ Symmetry transformations used to generate equivalent atoms: Table 7. Hydrogen bonds for marc004a [A and deg.]. ____________________________________________________________________________ D-H...A d(D-H) d(H...A) d(D...A) <(DHA) O(2)-H(1)...O(4)#1 0.895(18) 1.983(19) 2.8143(11) 153.9(16) ____________________________________________________________________________ Symmetry transformations used to generate equivalent atoms: #1 -x+1/2,y+1/2,-z+1/2