Table 1 Identification code marc003 Empirical formula C28 H30 O7 Formula weight 478.52 Temperature 200(2) K Wavelength 0.71073 A Crystal system, space group Monoclinic, P2(1)/c Unit cell dimensions a = 17.280(3) A alpha = 90 deg. b = 6.9383(11) A beta = 104.013(2) deg. c = 21.121(3) A gamma = 90 deg. Volume 2456.8(7) A^3 Z, Calculated density 4, 1.294 Mg/m^3 Absorption coefficient 0.093 mm^-1 F(000) 1016 Crystal size 0.322 x 0.310 x 0.287 mm Theta range for data collection 1.988 to 27.614 deg. Limiting indices -22<=h<=22, -9<=k<=9, -26<=l<=27 Reflections collected / unique 24462 / 5682 [R(int) = 0.0604] Completeness to theta = 25.242 100.0 % Absorption correction Semi-empirical from equivalents Max. and min. transmission 0.7456 and 0.6685 Refinement method Full-matrix least-squares on F^2 Data / restraints / parameters 5682 / 4 / 335 Goodness-of-fit on F^2 0.823 Final R indices [I>2sigma(I)] R1 = 0.0456, wR2 = 0.0803 R indices (all data) R1 = 0.0928, wR2 = 0.0908 Extinction coefficient n/a Largest diff. peak and hole 0.183 and -0.189 e.A^-3 Table 2 displacement parameters (A^2 x 10^3) for marc003. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________ x y z U(eq) ________________________________________________________________ C(1) 3021(1) 3423(2) 5772(1) 26(1) C(2) 3660(1) 2173(2) 5554(1) 27(1) C(3) 3996(1) 3613(2) 5133(1) 29(1) C(4) 3242(1) 4491(2) 4707(1) 28(1) C(5) 2653(1) 4705(2) 5159(1) 28(1) C(6) 1972(1) 3497(2) 6397(1) 32(1) C(7) 1428(1) 2705(2) 6707(1) 34(1) C(8) 1318(1) 735(3) 6697(1) 36(1) C(9) 1748(1) -392(3) 6365(1) 44(1) C(10) 2284(1) 418(2) 6056(1) 38(1) C(11) 2417(1) 2400(2) 6071(1) 26(1) C(12) 360(8) 922(8) 7347(6) 76(3) C(12') 701(16) 770(30) 7577(10) 76(3) C(13) 4906(1) 2270(2) 6500(1) 30(1) C(14) 5510(1) 1365(2) 6952(1) 31(1) C(15) 5530(1) -625(2) 6993(1) 28(1) C(16) 4917(1) -1691(2) 6611(1) 32(1) C(17) 4311(1) -762(2) 6167(1) 30(1) C(18) 4294(1) 1227(2) 6091(1) 26(1) C(19) 6331(1) -3437(2) 7331(1) 45(1) C(20) 3360(1) 6382(2) 4401(1) 31(1) C(21) 2702(6) 8695(13) 3621(6) 49(1) C(22) 2203(4) 8550(7) 2940(2) 79(2) C(21') 2706(11) 8610(20) 3574(11) 49(1) C(22') 1853(6) 8864(14) 3207(5) 79(2) C(23) 1261(1) 5931(3) 4723(1) 43(1) C(24) 471(1) 5710(3) 4388(1) 56(1) C(25) 204(1) 3957(4) 4131(1) 58(1) C(26) 715(1) 2410(3) 4208(1) 53(1) C(27) 1504(1) 2632(3) 4542(1) 42(1) C(28) 1789(1) 4406(2) 4805(1) 32(1) O(1) 3448(1) 4815(1) 6234(1) 30(1) O(2) 3239(1) 738(2) 5117(1) 31(1) O(3) 4424(1) 2680(2) 4726(1) 38(1) O(4) 3910(1) 7482(2) 4589(1) 37(1) O(5) 2742(1) 6762(2) 3900(1) 46(1) O(6) 808(1) -213(2) 6998(1) 53(1) O(7) 6186(1) -1423(2) 7420(1) 35(1) ________________________________________________________________ Table 3 _____________________________________________________________ C(1)-O(1) 1.4432(17) C(1)-C(11) 1.521(2) C(1)-C(2) 1.558(2) C(1)-C(5) 1.572(2) C(2)-O(2) 1.4318(17) C(2)-C(18) 1.522(2) C(2)-C(3) 1.541(2) C(3)-O(3) 1.4192(18) C(3)-C(4) 1.519(2) C(3)-H(3A) 1.0000 C(4)-C(20) 1.498(2) C(4)-C(5) 1.561(2) C(4)-H(4) 1.0000 C(5)-C(28) 1.514(2) C(5)-H(5) 1.0000 C(6)-C(11) 1.379(2) C(6)-C(7) 1.383(2) C(6)-H(6) 0.9500 C(7)-C(8) 1.379(2) C(7)-H(7) 0.9500 C(8)-O(6) 1.373(2) C(8)-C(9) 1.380(2) C(9)-C(10) 1.376(2) C(9)-H(9) 0.9500 C(10)-C(11) 1.393(2) C(10)-H(10) 0.9500 C(12)-O(6) 1.429(5) C(12)-H(12A) 0.9800 C(12)-H(12B) 0.9800 C(12)-H(12C) 0.9800 C(12')-O(6) 1.451(13) C(12')-H(12D) 0.9800 C(12')-H(12E) 0.9800 C(12')-H(12F) 0.9800 C(13)-C(14) 1.383(2) C(13)-C(18) 1.395(2) C(13)-H(13) 0.9500 C(14)-C(15) 1.383(2) C(14)-H(14) 0.9500 C(15)-C(16) 1.380(2) C(15)-O(7) 1.3822(17) C(16)-C(17) 1.385(2) C(16)-H(16) 0.9500 C(17)-C(18) 1.388(2) C(17)-H(17) 0.9500 C(19)-O(7) 1.4404(19) C(19)-H(19A) 0.9800 C(19)-H(19B) 0.9800 C(19)-H(19C) 0.9800 C(20)-O(4) 1.2095(18) C(20)-O(5) 1.3337(18) C(21)-O(5) 1.461(7) C(21)-C(22) 1.489(9) C(21)-H(21A) 0.9900 C(21)-H(21B) 0.9900 C(22)-H(22A) 0.9800 C(22)-H(22B) 0.9800 C(22)-H(22C) 0.9800 C(21')-O(5) 1.447(13) C(21')-C(22') 1.501(14) C(21')-H(21C) 0.9900 C(21')-H(21D) 0.9900 C(22')-H(22D) 0.9800 C(22')-H(22E) 0.9800 C(22')-H(22F) 0.9800 C(23)-C(28) 1.380(2) C(23)-C(24) 1.386(2) C(23)-H(23) 0.9500 C(24)-C(25) 1.365(3) C(24)-H(24) 0.9500 C(25)-C(26) 1.375(3) C(25)-H(25) 0.9500 C(26)-C(27) 1.382(2) C(26)-H(26) 0.9500 C(27)-C(28) 1.391(2) C(27)-H(27) 0.9500 O(1)-H(1) 0.8400 O(2)-H(2) 0.8400 O(3)-H(3) 0.8400 O(1)-C(1)-C(11) 108.76(13) O(1)-C(1)-C(2) 106.78(12) C(11)-C(1)-C(2) 118.03(13) O(1)-C(1)-C(5) 102.51(12) C(11)-C(1)-C(5) 115.12(12) C(2)-C(1)-C(5) 104.27(13) O(2)-C(2)-C(18) 110.03(12) O(2)-C(2)-C(3) 106.36(13) C(18)-C(2)-C(3) 113.96(13) O(2)-C(2)-C(1) 106.92(12) C(18)-C(2)-C(1) 117.04(14) C(3)-C(2)-C(1) 101.67(12) O(3)-C(3)-C(4) 108.83(13) O(3)-C(3)-C(2) 112.23(13) C(4)-C(3)-C(2) 102.33(12) O(3)-C(3)-H(3A) 111.0 C(4)-C(3)-H(3A) 111.0 C(2)-C(3)-H(3A) 111.0 C(20)-C(4)-C(3) 114.89(13) C(20)-C(4)-C(5) 110.95(13) C(3)-C(4)-C(5) 105.59(13) C(20)-C(4)-H(4) 108.4 C(3)-C(4)-H(4) 108.4 C(5)-C(4)-H(4) 108.4 C(28)-C(5)-C(4) 113.38(13) C(28)-C(5)-C(1) 118.86(13) C(4)-C(5)-C(1) 104.80(12) C(28)-C(5)-H(5) 106.3 C(4)-C(5)-H(5) 106.3 C(1)-C(5)-H(5) 106.3 C(11)-C(6)-C(7) 122.82(16) C(11)-C(6)-H(6) 118.6 C(7)-C(6)-H(6) 118.6 C(8)-C(7)-C(6) 119.50(16) C(8)-C(7)-H(7) 120.2 C(6)-C(7)-H(7) 120.2 O(6)-C(8)-C(7) 124.61(17) O(6)-C(8)-C(9) 116.61(16) C(7)-C(8)-C(9) 118.78(17) C(10)-C(9)-C(8) 121.02(17) C(10)-C(9)-H(9) 119.5 C(8)-C(9)-H(9) 119.5 C(9)-C(10)-C(11) 121.26(17) C(9)-C(10)-H(10) 119.4 C(11)-C(10)-H(10) 119.4 C(6)-C(11)-C(10) 116.59(16) C(6)-C(11)-C(1) 118.15(15) C(10)-C(11)-C(1) 125.24(15) O(6)-C(12)-H(12A) 109.5 O(6)-C(12)-H(12B) 109.5 H(12A)-C(12)-H(12B) 109.5 O(6)-C(12)-H(12C) 109.5 H(12A)-C(12)-H(12C) 109.5 H(12B)-C(12)-H(12C) 109.5 O(6)-C(12')-H(12D) 109.5 O(6)-C(12')-H(12E) 109.5 H(12D)-C(12')-H(12E) 109.5 O(6)-C(12')-H(12F) 109.5 H(12D)-C(12')-H(12F) 109.5 H(12E)-C(12')-H(12F) 109.5 C(14)-C(13)-C(18) 121.62(15) C(14)-C(13)-H(13) 119.2 C(18)-C(13)-H(13) 119.2 C(13)-C(14)-C(15) 119.91(15) C(13)-C(14)-H(14) 120.0 C(15)-C(14)-H(14) 120.0 C(16)-C(15)-O(7) 123.92(15) C(16)-C(15)-C(14) 119.71(15) O(7)-C(15)-C(14) 116.37(14) C(15)-C(16)-C(17) 119.56(15) C(15)-C(16)-H(16) 120.2 C(17)-C(16)-H(16) 120.2 C(16)-C(17)-C(18) 122.16(15) C(16)-C(17)-H(17) 118.9 C(18)-C(17)-H(17) 118.9 C(17)-C(18)-C(13) 116.91(14) C(17)-C(18)-C(2) 120.41(14) C(13)-C(18)-C(2) 122.57(14) O(7)-C(19)-H(19A) 109.5 O(7)-C(19)-H(19B) 109.5 H(19A)-C(19)-H(19B) 109.5 O(7)-C(19)-H(19C) 109.5 H(19A)-C(19)-H(19C) 109.5 H(19B)-C(19)-H(19C) 109.5 O(4)-C(20)-O(5) 123.41(16) O(4)-C(20)-C(4) 126.05(15) O(5)-C(20)-C(4) 110.46(14) O(5)-C(21)-C(22) 106.7(6) O(5)-C(21)-H(21A) 110.4 C(22)-C(21)-H(21A) 110.4 O(5)-C(21)-H(21B) 110.4 C(22)-C(21)-H(21B) 110.4 H(21A)-C(21)-H(21B) 108.6 C(21)-C(22)-H(22A) 109.5 C(21)-C(22)-H(22B) 109.5 H(22A)-C(22)-H(22B) 109.5 C(21)-C(22)-H(22C) 109.5 H(22A)-C(22)-H(22C) 109.5 H(22B)-C(22)-H(22C) 109.5 O(5)-C(21')-C(22') 106.0(11) O(5)-C(21')-H(21C) 110.5 C(22')-C(21')-H(21C) 110.5 O(5)-C(21')-H(21D) 110.5 C(22')-C(21')-H(21D) 110.5 H(21C)-C(21')-H(21D) 108.7 C(21')-C(22')-H(22D) 109.5 C(21')-C(22')-H(22E) 109.5 H(22D)-C(22')-H(22E) 109.5 C(21')-C(22')-H(22F) 109.5 H(22D)-C(22')-H(22F) 109.5 H(22E)-C(22')-H(22F) 109.5 C(28)-C(23)-C(24) 121.24(18) C(28)-C(23)-H(23) 119.4 C(24)-C(23)-H(23) 119.4 C(25)-C(24)-C(23) 119.88(19) C(25)-C(24)-H(24) 120.1 C(23)-C(24)-H(24) 120.1 C(24)-C(25)-C(26) 120.15(19) C(24)-C(25)-H(25) 119.9 C(26)-C(25)-H(25) 119.9 C(25)-C(26)-C(27) 120.0(2) C(25)-C(26)-H(26) 120.0 C(27)-C(26)-H(26) 120.0 C(26)-C(27)-C(28) 120.84(18) C(26)-C(27)-H(27) 119.6 C(28)-C(27)-H(27) 119.6 C(23)-C(28)-C(27) 117.94(16) C(23)-C(28)-C(5) 120.00(16) C(27)-C(28)-C(5) 122.04(15) C(1)-O(1)-H(1) 109.5 C(2)-O(2)-H(2) 109.5 C(3)-O(3)-H(3) 109.5 C(20)-O(5)-C(21') 119.1(7) C(20)-O(5)-C(21) 116.9(4) C(8)-O(6)-C(12) 117.7(3) C(8)-O(6)-C(12') 113.1(8) C(15)-O(7)-C(19) 116.39(12) _____________________________________________________________ Symmetry transformations used to generate equivalent atoms: Table 4 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 _______________________________________________________________________ C(1) 25(1) 23(1) 28(1) -4(1) 2(1) -2(1) C(2) 26(1) 25(1) 27(1) -6(1) 1(1) -3(1) C(3) 27(1) 31(1) 31(1) -1(1) 8(1) 3(1) C(4) 28(1) 28(1) 27(1) 0(1) 3(1) 0(1) C(5) 26(1) 26(1) 30(1) -1(1) 4(1) 1(1) C(6) 34(1) 25(1) 38(1) -1(1) 9(1) 0(1) C(7) 32(1) 34(1) 40(1) -5(1) 13(1) 1(1) C(8) 32(1) 37(1) 40(1) -1(1) 11(1) -7(1) C(9) 44(1) 28(1) 65(1) -7(1) 22(1) -9(1) C(10) 38(1) 29(1) 50(1) -10(1) 18(1) -5(1) C(11) 25(1) 26(1) 25(1) -2(1) 1(1) -1(1) C(12) 84(6) 62(2) 107(5) -12(3) 72(5) -20(3) C(12') 84(6) 62(2) 107(5) -12(3) 72(5) -20(3) C(13) 30(1) 23(1) 37(1) 0(1) 5(1) 0(1) C(14) 27(1) 29(1) 33(1) -5(1) 1(1) -1(1) C(15) 27(1) 31(1) 24(1) 1(1) 4(1) 4(1) C(16) 39(1) 24(1) 30(1) 1(1) 4(1) 0(1) C(17) 29(1) 28(1) 30(1) -1(1) 3(1) -3(1) C(18) 26(1) 25(1) 28(1) -2(1) 6(1) 1(1) C(19) 48(1) 36(1) 45(1) -2(1) -3(1) 18(1) C(20) 29(1) 34(1) 29(1) 0(1) 8(1) 7(1) C(21) 52(1) 44(2) 49(2) 21(2) 6(1) 3(1) C(22) 85(4) 87(3) 51(3) 33(3) -9(2) -6(3) C(21') 52(1) 44(2) 49(2) 21(2) 6(1) 3(1) C(22') 85(4) 87(3) 51(3) 33(3) -9(2) -6(3) C(23) 34(1) 47(1) 44(1) 3(1) 5(1) 7(1) C(24) 37(1) 72(2) 56(2) 6(1) 3(1) 14(1) C(25) 30(1) 86(2) 52(1) 7(1) 0(1) -2(1) C(26) 38(1) 62(1) 51(1) -2(1) -2(1) -10(1) C(27) 32(1) 46(1) 46(1) -2(1) 3(1) -1(1) C(28) 28(1) 41(1) 27(1) 4(1) 6(1) 1(1) O(1) 35(1) 25(1) 27(1) -3(1) 3(1) -4(1) O(2) 30(1) 29(1) 32(1) -9(1) 4(1) 1(1) O(3) 30(1) 47(1) 38(1) 1(1) 10(1) 8(1) O(4) 33(1) 32(1) 44(1) 2(1) 7(1) -1(1) O(5) 39(1) 50(1) 43(1) 19(1) -4(1) -3(1) O(6) 59(1) 43(1) 70(1) -5(1) 39(1) -14(1) O(7) 37(1) 30(1) 33(1) 0(1) -2(1) 6(1) _______________________________________________________________________ Table 5 displacement parameters (A^2 x 10^3) for marc003. ________________________________________________________________ x y z U(eq) ________________________________________________________________ H(3A) 4331 4617 5410 35 H(4) 3009 3556 4352 34 H(5) 2698 6070 5315 33 H(6) 2042 4856 6410 39 H(7) 1131 3512 6925 41 H(9) 1671 -1749 6349 53 H(10) 2570 -389 5829 45 H(12A) 726 1597 7706 114 H(12B) 8 81 7525 114 H(12C) 38 1866 7052 114 H(12D) 1223 1154 7848 114 H(12E) 438 -96 7826 114 H(12F) 371 1920 7448 114 H(13) 4909 3635 6467 36 H(14) 5911 2110 7235 37 H(16) 4912 -3054 6653 38 H(17) 3893 -1509 5906 36 H(19A) 5931 -4212 7475 68 H(19B) 6865 -3780 7588 68 H(19C) 6295 -3689 6868 68 H(21A) 3243 9162 3620 59 H(21B) 2458 9604 3877 59 H(22A) 2453 7651 2692 118 H(22B) 2158 9823 2734 118 H(22C) 1671 8079 2948 118 H(21C) 3061 8612 3270 59 H(21D) 2871 9655 3896 59 H(22D) 1714 7884 2864 118 H(22E) 1783 10149 3009 118 H(22F) 1505 8726 3508 118 H(23) 1442 7155 4900 51 H(24) 116 6775 4337 68 H(25) -337 3807 3899 69 H(26) 527 1189 4033 63 H(27) 1855 1559 4592 51 H(1) 3564 4326 6609 36 H(2) 3550 222 4917 37 H(3) 4905 2575 4926 46 ________________________________________________________________ Table 6 ________________________________________________________________ O(1)-C(1)-C(2)-O(2) 177.61(12) C(11)-C(1)-C(2)-O(2) 54.85(17) C(5)-C(1)-C(2)-O(2) -74.32(15) O(1)-C(1)-C(2)-C(18) 53.74(17) C(11)-C(1)-C(2)-C(18) -69.02(18) C(5)-C(1)-C(2)-C(18) 161.81(13) O(1)-C(1)-C(2)-C(3) -71.08(14) C(11)-C(1)-C(2)-C(3) 166.16(13) C(5)-C(1)-C(2)-C(3) 36.99(14) O(2)-C(2)-C(3)-O(3) -51.22(16) C(18)-C(2)-C(3)-O(3) 70.19(17) C(1)-C(2)-C(3)-O(3) -162.96(12) O(2)-C(2)-C(3)-C(4) 65.27(15) C(18)-C(2)-C(3)-C(4) -173.31(13) C(1)-C(2)-C(3)-C(4) -46.46(15) O(3)-C(3)-C(4)-C(20) -80.40(17) C(2)-C(3)-C(4)-C(20) 160.68(13) O(3)-C(3)-C(4)-C(5) 157.02(13) C(2)-C(3)-C(4)-C(5) 38.09(16) C(20)-C(4)-C(5)-C(28) 89.03(16) C(3)-C(4)-C(5)-C(28) -145.90(14) C(20)-C(4)-C(5)-C(1) -139.82(13) C(3)-C(4)-C(5)-C(1) -14.74(16) O(1)-C(1)-C(5)-C(28) -134.87(14) C(11)-C(1)-C(5)-C(28) -17.0(2) C(2)-C(1)-C(5)-C(28) 113.94(15) O(1)-C(1)-C(5)-C(4) 97.23(13) C(11)-C(1)-C(5)-C(4) -144.87(13) C(2)-C(1)-C(5)-C(4) -13.97(15) C(11)-C(6)-C(7)-C(8) 0.3(3) C(6)-C(7)-C(8)-O(6) 178.65(15) C(6)-C(7)-C(8)-C(9) -1.2(3) O(6)-C(8)-C(9)-C(10) -178.95(16) C(7)-C(8)-C(9)-C(10) 0.9(3) C(8)-C(9)-C(10)-C(11) 0.3(3) C(7)-C(6)-C(11)-C(10) 1.0(2) C(7)-C(6)-C(11)-C(1) -177.59(14) C(9)-C(10)-C(11)-C(6) -1.3(3) C(9)-C(10)-C(11)-C(1) 177.18(16) O(1)-C(1)-C(11)-C(6) 43.69(18) C(2)-C(1)-C(11)-C(6) 165.45(14) C(5)-C(1)-C(11)-C(6) -70.64(19) O(1)-C(1)-C(11)-C(10) -134.75(16) C(2)-C(1)-C(11)-C(10) -13.0(2) C(5)-C(1)-C(11)-C(10) 110.92(18) C(18)-C(13)-C(14)-C(15) 2.0(3) C(13)-C(14)-C(15)-C(16) -4.2(3) C(13)-C(14)-C(15)-O(7) 175.00(15) O(7)-C(15)-C(16)-C(17) -175.85(15) C(14)-C(15)-C(16)-C(17) 3.3(3) C(15)-C(16)-C(17)-C(18) -0.1(3) C(16)-C(17)-C(18)-C(13) -2.1(3) C(16)-C(17)-C(18)-C(2) 174.27(15) C(14)-C(13)-C(18)-C(17) 1.1(3) C(14)-C(13)-C(18)-C(2) -175.11(15) O(2)-C(2)-C(18)-C(17) -10.5(2) C(3)-C(2)-C(18)-C(17) -129.84(16) C(1)-C(2)-C(18)-C(17) 111.78(17) O(2)-C(2)-C(18)-C(13) 165.62(15) C(3)-C(2)-C(18)-C(13) 46.3(2) C(1)-C(2)-C(18)-C(13) -72.1(2) C(3)-C(4)-C(20)-O(4) -21.5(2) C(5)-C(4)-C(20)-O(4) 98.16(19) C(3)-C(4)-C(20)-O(5) 161.86(14) C(5)-C(4)-C(20)-O(5) -78.49(17) C(28)-C(23)-C(24)-C(25) -0.1(3) C(23)-C(24)-C(25)-C(26) 0.4(3) C(24)-C(25)-C(26)-C(27) -0.5(3) C(25)-C(26)-C(27)-C(28) 0.3(3) C(24)-C(23)-C(28)-C(27) -0.2(3) C(24)-C(23)-C(28)-C(5) 178.42(17) C(26)-C(27)-C(28)-C(23) 0.1(3) C(26)-C(27)-C(28)-C(5) -178.50(17) C(4)-C(5)-C(28)-C(23) -112.69(18) C(1)-C(5)-C(28)-C(23) 123.53(18) C(4)-C(5)-C(28)-C(27) 65.9(2) C(1)-C(5)-C(28)-C(27) -57.9(2) O(4)-C(20)-O(5)-C(21') -2.2(13) C(4)-C(20)-O(5)-C(21') 174.5(13) O(4)-C(20)-O(5)-C(21) -6.8(7) C(4)-C(20)-O(5)-C(21) 169.9(7) C(22')-C(21')-O(5)-C(20) -161.4(10) C(22)-C(21)-O(5)-C(20) 157.0(6) C(7)-C(8)-O(6)-C(12) -0.2(8) C(9)-C(8)-O(6)-C(12) 179.7(8) C(7)-C(8)-O(6)-C(12') -29.8(12) C(9)-C(8)-O(6)-C(12') 150.1(12) C(16)-C(15)-O(7)-C(19) 16.8(2) C(14)-C(15)-O(7)-C(19) -162.44(16) ________________________________________________________________ Symmetry transformations used to generate equivalent atoms: Table 7 ____________________________________________________________________________ D-H...A d(D-H) d(H...A) d(D...A) <(DHA) O(1)-H(1)...O(7)#1 0.84 2.06 2.8895(16) 170.5 O(2)-H(2)...O(4)#2 0.84 2.17 2.8854(16) 143.5 O(3)-H(3)...O(4)#3 0.84 2.06 2.8937(16) 176.1 ____________________________________________________________________________ Symmetry transformations used to generate equivalent atoms: #1 -x+1,y+1/2,-z+3/2 #2 x,y-1,z #3 -x+1,-y+1,-z+1