- 1 - EEE BETA FORM : Sep 24 14:29:32 1999 =========================================== S U P P L E M E N T A R Y M A T E R I A L =========================================== B E L O N G I N G TO T H E P A P E R b y C o n t e n t s =============== Table S1 - Crystal Data and Details of the Structure Determination for: EEE BETA FORM Table S2 - Final Coordinates and Equivalent Isotropic Thermal Parameters of the non-Hydrogen atoms for: EEE BETA FORM Table S3 - Hydrogen Atom Positions and Isotropic Thermal Parameters for: EEE BETA FORM Table S4 - (An)isotropic Thermal Parameters for: EEE BETA FORM Table S5 - Bond Distances (Angstrom) for: EEE BETA FORM Table S6 - Bond Angles (Degrees) for: EEE BETA FORM Table S7 - Torsion Angles (Degrees) for: EEE BETA FORM Table S8 - Contact Distances(Angstrom) for: EEE BETA FORM Table S9 - Hydrogen Bonds (Angstrom, Deg) for: EEE BETA FORM - 2 - Table S1 - Crystal Data and Details of the Structure Determination for: EEE BETA FORM Crystal Data Empirical Formula C57 H103 O6 Formula Weight 884.44 Crystal System Triclinic Space group (No. 0) a, b, c [Angstrom] 11.6650(12) 44.933(5) 5.432(6) alpha, beta, gamma [deg] 87.034(10) 100.17(9) 89.10(9) V [Ang**3] 2798(3) Z 2 D(obs), D(calc) [g/cm**3] .000, 1.050 F(000) 986 Mu(CuKa) [ /cm ] 5.0 Crystal Size [mm] .00 x .00 x .00 Data Collection Temperature (K) 0 Radiation [Angstrom] CuKa 1.54178 Theta Min-Max [Deg] .0, .0 Scan,(Type & Range) [Deg] .00 + .14 Tan(Theta) Hor. and vert. aperture [mm] .00 .00 Reference Reflection(s) Dataset -99:-99 ; -99:-99 ; -99:-99 Tot., Uniq. Data, R(int) 0, 0, .000 Observed data [I > .0 sigma(I)] 0 Refinement Nref, Npar 0, 0 R, wR, S .0000, .0000, .00 w = Max. and Av. Shift/Error .00, .00 Min. and Max. resd. dens. [e/Ang^3] .00, .00 - 3 - Table S2 - Final Coordinates and Equivalent Isotropic Thermal Parameters of the non-Hydrogen atoms for: EEE BETA FORM Atom x y z U(eq) [Ang^2] ---- --- --- --- ----------- O1 1.2486(2) .56063(5) -.0815(4) .0395(8) O2 1.29758(19) .52660(4) .2404(4) .0300(7) O3 .4277(2) .96062(5) .5482(4) .0350(7) O4 .4708(2) .92831(5) .8807(4) .0514(9) O5 1.17331(19) .47234(5) .1618(4) .0379(8) O6 1.0063(2) .46229(6) -.0865(4) .0455(9) C1 .5186(3) .97146(8) .7873(8) .0529(16) C2 .5240(3) .94664(8) .6090(7) .0470(14) C3 .6122(3) .92197(7) .7130(6) .0383(11) C4 .6177(3) .89724(7) .5374(6) .0366(11) C5 .7054(3) .87254(7) .6395(6) .0391(11) C6 .7098(3) .84771(7) .4620(6) .0383(11) C7 .8009(3) .82328(7) .5621(6) .0370(11) C8 .8036(3) .79834(7) .3821(6) .0415(11) C9 .8946(3) .77439(7) .4767(7) .0437(12) C10 .8788(3) .74644(7) .5095(6) .0397(11) C11 .9687(3) .72258(7) .6010(7) .0395(11) C12 .9724(3) .69814(7) .4170(6) .0354(11) C13 1.0619(3) .67329(7) .5141(6) .0376(11) C14 1.0665(3) .64903(6) .3300(6) .0312(10) C15 1.1530(3) .62411(7) .4258(6) .0331(10) C16 1.1607(3) .60061(7) .2350(6) .0323(10) C17 1.2414(3) .57460(7) .3356(6) .0308(10) C18 1.2598(3) .55391(6) .1406(6) .0283(9) C19 1.3171(3) .50488(6) .0619(6) .0287(9) C20 .4082(3) .98390(7) .7118(6) .0344(10) - 4 - Table S2 - Final Coordinates and Equivalent Isotropic Thermal Parameters of the non-Hydrogen atoms (continued) for: EEE BETA FORM Atom x y z U(eq) [Ang^2] ---- --- --- --- ----------- C21 .4552(3) .93312(7) .6594(6) .0309(10) C22 .4607(3) .91033(6) .4680(6) .0312(10) C23 .5417(3) .88400(6) .5734(5) .0279(9) C24 .5454(3) .86027(7) .3849(6) .0294(10) C25 .6319(3) .83491(7) .4853(6) .0335(10) C26 .6372(3) .81015(7) .3064(6) .0329(10) C27 .7258(3) .78566(7) .4083(7) .0396(11) C28 .7283(4) .76070(8) .2291(7) .0488(14) C29 .8215(3) .73723(8) .3213(7) .0497(12) C30 .8045(3) .70898(7) .3458(7) .0450(11) C31 .8972(3) .68557(7) .4373(7) .0469(11) C32 .8984(3) .66096(7) .2531(7) .0390(11) C33 .9879(3) .63587(7) .3510(7) .0399(11) C34 .9916(3) .61119(7) .1726(6) .0366(11) C35 1.0782(3) .58609(7) .2720(6) .0385(11) C36 1.0820(3) .56173(7) .0860(7) .0413(11) C37 1.1674(4) .53625(8) .1868(7) .0518(14) C38 1.1744(4) .51266(9) .0002(8) .0602(16) C39 1.2063(3) .49027(6) -.0453(6) .0311(10) C40 1.0685(3) .45911(7) .1152(6) .0347(11) C41 1.0444(3) .44171(7) .3412(6) .0326(10) C42 1.1387(3) .41810(7) .4435(6) .0334(10) C43 1.1477(3) .39401(7) .2617(6) .0316(10) C44 1.2384(3) .36921(7) .3641(6) .0363(11) C45 1.2413(3) .34483(7) .1809(6) .0341(10) C46 1.3293(3) .31974(7) .2802(6) .0319(10) - 5 - Table S2 - Final Coordinates and Equivalent Isotropic Thermal Parameters of the non-Hydrogen atoms (continued) for: EEE BETA FORM Atom x y z U(eq) [Ang^2] ---- --- --- --- ----------- C47 1.3303(3) .29537(8) .0939(7) .0451(12) C48 1.4214(3) .27134(8) .1815(7) .0462(12) C49 1.4049(4) .24309(8) .2000(7) .0506(12) C50 1.4960(4) .21911(8) .2894(7) .0513(14) C51 1.4976(3) .19397(7) .1125(6) .0395(11) C52 1.5886(3) .16929(7) .2194(6) .0383(11) C53 1.5928(3) .14392(7) .0440(6) .0394(11) C54 1.6829(3) .11959(7) .1541(6) .0391(11) C55 1.6898(3) .09454(7) -.0182(7) .0389(11) C56 1.7804(3) .07056(8) .0903(7) .0449(12) C57 1.7897(4) .04540(8) -.0837(7) .0521(16) U(eq) = 1/3 of the trace of the orthogonalized U Tensor - 6 - Table S3 - Hydrogen Atom Positions and Isotropic Thermal Parameters for: EEE BETA FORM Atom x y z U(iso) [Ang^2] ---- --- --- --- ----------- H1A .49929 .96309 .94469 .0789 H1B .45862 .98631 .71087 .0789 H1C .59435 .98098 .82111 .0789 H2A .44591 .93792 .56888 .0564 H2B .54364 .95532 .45095 .0564 H3A .69024 .93071 .75275 .0461 H3B .59264 .91336 .87140 .0461 H4A .63725 .90588 .37900 .0441 H4B .53963 .88854 .49750 .0441 H5A .68621 .86392 .79823 .0470 H5B .78368 .88117 .67831 .0470 H6A .72658 .85641 .30135 .0460 H6B .63217 .83865 .42733 .0460 H7A .78449 .81461 .72322 .0444 H7B .87866 .83226 .59531 .0444 H8A .72611 .78915 .35148 .0499 H8B .81830 .80710 .21997 .0499 H9 .97265 .78074 .51668 .0525 H10 .80062 .74017 .47094 .0475 H11A .95315 .71341 .76110 .0471 H11B 1.04615 .73174 .63513 .0471 H12A .89428 .68939 .37885 .0423 H12B .99033 .70722 .25862 .0423 H13A 1.13982 .68208 .55378 .0450 H13B 1.04344 .66410 .67162 .0450 H14A .98806 .64056 .28778 .0374 - 7 - Table S3 - Hydrogen Atom Positions and Isotropic Thermal Parameters (continued) for: EEE BETA FORM Atom x y z U(iso) [Ang^2] ---- --- --- --- ----------- H14B 1.08627 .65821 .17369 .0374 H15A 1.13108 .61428 .57761 .0397 H15B 1.23086 .63264 .47522 .0397 H16A 1.08175 .59306 .17714 .0387 H16B 1.18760 .61020 .08789 .0387 H17A 1.31772 .58226 .41315 .0370 H17B 1.20899 .56340 .46816 .0370 H19 1.35004 .51510 -.07709 .0344 H20A .48123 .99452 .76682 .0412 H20B .38064 .97533 .86184 .0412 H22A .48840 .91988 .32164 .0375 H22B .38150 .90299 .40969 .0375 H23A .62137 .89132 .62689 .0335 H23B .51547 .87493 .72326 .0335 H24A .56688 .86960 .23081 .0353 H24B .46670 .85204 .33941 .0353 H25A .71048 .84328 .52782 .0402 H25B .61128 .82613 .64213 .0402 H26A .55929 .80133 .26719 .0395 H26B .65617 .81891 .14788 .0395 H27A .70785 .77712 .56847 .0477 H27B .80404 .79436 .44391 .0477 H28A .65154 .75114 .20256 .0585 H28B .74081 .76947 .06525 .0585 H29 .89920 .74371 .36509 .0596 H30 .72676 .70252 .30216 .0537 - 8 - Table S3 - Hydrogen Atom Positions and Isotropic Thermal Parameters (continued) for: EEE BETA FORM Atom x y z U(iso) [Ang^2] ---- --- --- --- ----------- H31A .88434 .67657 .60017 .0560 H32A .91576 .66984 .09361 .0466 H32B .81988 .65239 .21756 .0466 H33A 1.06615 .64457 .38753 .0479 H33B .97025 .62709 .51057 .0479 H34A .91289 .60280 .13293 .0439 H34B 1.01107 .61989 .01441 .0439 H35A 1.05777 .57701 .42800 .0463 H35B 1.15676 .59445 .31463 .0463 H36A 1.00305 .55362 .04112 .0496 H36B 1.10367 .57076 -.06888 .0496 H37A 1.24573 .54446 .23744 .0621 H37B 1.14396 .52676 .33827 .0621 H38A 1.09866 .50328 -.04104 .0904 H38B 1.23373 .49751 .07346 .0904 H38C 1.19542 .52193 -.15242 .0904 H39A 1.14483 .50545 -.11275 .0375 H39B 1.21867 .47749 -.18189 .0375 H41A .96876 .43184 .29805 .0391 H41B 1.03760 .45560 .47383 .0391 H42A 1.21471 .42788 .48236 .0401 H42B 1.12156 .40876 .60162 .0401 H43A 1.16789 .40334 .10635 .0379 H43B 1.07048 .38494 .21693 .0379 H44A 1.31639 .37801 .40158 .0436 H44B 1.22024 .36028 .52283 .0436 - 9 - Table S3 - Hydrogen Atom Positions and Isotropic Thermal Parameters (continued) for: EEE BETA FORM Atom x y z U(iso) [Ang^2] ---- --- --- --- ----------- H45A 1.26054 .35379 .02330 .0409 H45B 1.16282 .33636 .14122 .0409 H46A 1.31047 .31078 .43816 .0383 H46B 1.40801 .32811 .31846 .0383 H47A 1.25276 .28623 .06378 .0540 H47B 1.34395 .30461 -.06747 .0540 H48 1.49925 .27761 .22798 .0556 H49 1.32717 .23679 .15221 .0609 H50A 1.48319 .21050 .45354 .0614 H50B 1.57344 .22831 .31582 .0614 H51A 1.51480 .20224 -.04908 .0477 H51B 1.41941 .18517 .07963 .0477 H52A 1.66650 .17822 .25421 .0459 H52B 1.57082 .16099 .38036 .0459 H53A 1.51489 .13501 .00812 .0471 H53B 1.61140 .15212 -.11658 .0471 H54A 1.76034 .12864 .19305 .0467 H54B 1.66330 .11123 .31332 .0467 H55A 1.70845 .10293 -.17821 .0468 H55B 1.61260 .08532 -.05550 .0468 H56A 1.76098 .06198 .24892 .0539 H56B 1.85733 .07988 .13044 .0539 H57A 1.71558 .03508 -.11516 .0785 H57B 1.85191 .03126 -.00512 .0785 H57C 1.80758 .05368 -.24267 .0785 ======================================================= The Temperature Factor has the Form of Exp(-T) Where T = 8*(Pi**2)*U*(Sin(Theta)/Lambda)**2 for Isotropic Atoms - 10 - Table S4 - (An)isotropic Thermal Parameters for: EEE BETA FORM Atom U(1,1) or U U(2,2) U(3,3) U(2,3) U(1,3) U(1,2) ---- ------ ------ ------ ------ ------ ------ O1 .0605(16) .0302(12) .0288(13) -.0022(10) .0109(11) .0060(11) O2 .0444(13) .0232(11) .0229(11) -.0071(8) .0065(10) .0072(9) O3 .0515(14) .0252(11) .0274(12) .0011(9) .0063(10) .0117(10) O4 .088(2) .0439(15) .0194(12) -.0014(10) .0041(12) .0227(14) O5 .0384(13) .0385(13) .0338(13) .0005(10) -.0013(10) -.0070(10) O6 .0476(15) .0542(16) .0322(14) .0002(12) .0009(12) -.0046(12) C1 .059(3) .036(2) .064(3) -.0101(18) .011(2) .0137(18) C2 .065(3) .038(2) .038(2) -.0104(16) .0071(18) .0073(18) C3 .047(2) .0326(18) .0359(19) -.0007(15) .0095(16) .0051(15) C4 .044(2) .0312(18) .0317(18) -.0058(14) -.0019(15) .0087(15) C5 .046(2) .0373(19) .0338(19) -.0035(15) .0069(16) .0121(16) C6 .043(2) .0329(18) .0369(19) -.0029(15) .0020(16) .0088(15) C7 .040(2) .0369(19) .0321(18) -.0053(15) .0008(15) .0072(15) C8 .049(2) .037(2) .0355(19) -.0045(15) .0002(16) .0147(16) C9 .047(2) .033(2) .050(2) -.0129(16) .0034(18) .0081(16) C10 .051(2) .0312(18) .037(2) -.0023(14) .0089(16) .0139(16) C11 .051(2) .0244(17) .042(2) -.0029(14) .0060(17) .0069(15) C12 .046(2) .0284(17) .0302(18) -.0024(14) .0033(15) .0104(15) C13 .050(2) .0282(17) .0343(18) -.0063(14) .0060(16) .0076(15) C14 .0433(19) .0254(16) .0226(16) -.0041(12) -.0005(14) .0032(14) C15 .0409(19) .0251(16) .0311(17) -.0047(13) .0002(14) .0051(14) C16 .0387(18) .0304(17) .0255(17) -.0029(13) .0004(14) .0105(14) C17 .045(2) .0282(16) .0212(16) -.0099(12) .0092(14) .0057(14) C18 .0342(17) .0215(15) .0296(17) -.0031(12) .0059(13) -.0054(12) C19 .0343(17) .0276(16) .0248(16) -.0098(13) .0049(14) .0028(13) C20 .0419(19) .0337(18) .0300(17) -.0141(14) .0102(15) .0053(15) - 11 - Table S4 - (An)isotropic Thermal Parameters (continued) for: EEE BETA FORM Atom U(1,1) or U U(2,2) U(3,3) U(2,3) U(1,3) U(1,2) ---- ------ ------ ------ ------ ------ ------ C21 .0323(17) .0325(17) .0252(17) -.0018(13) -.0020(13) .0077(14) C22 .0416(19) .0214(15) .0292(17) -.0030(13) .0024(14) .0081(13) C23 .0432(18) .0235(15) .0178(15) -.0026(12) .0072(13) .0027(13) C24 .0337(17) .0312(17) .0223(16) -.0060(13) .0010(13) .0031(13) C25 .0350(18) .0257(16) .0382(19) -.0022(14) .0027(15) .0089(13) C26 .0409(19) .0288(16) .0281(17) -.0067(13) .0028(14) .0065(14) C27 .044(2) .0270(17) .046(2) -.0076(15) .0025(16) .0106(15) C28 .071(3) .0303(19) .040(2) -.0052(16) -.0038(19) .0144(18) C29 .055(2) .041(2) .051(2) -.0159(18) .0003(19) .0031(18) C30 .050(2) .0295(18) .051(2) -.0084(16) -.0050(18) .0010(16) C31 .062(2) .0328(19) .047(2) -.0079(16) .0121(19) .0064(17) C32 .0409(19) .0333(18) .041(2) -.0029(15) .0031(16) .0149(15) C33 .043(2) .0302(18) .044(2) -.0007(15) .0023(16) .0103(15) C34 .0402(19) .0265(17) .041(2) -.0064(14) .0011(15) .0079(14) C35 .049(2) .0264(17) .040(2) -.0022(14) .0078(16) .0068(15) C36 .049(2) .0352(19) .041(2) -.0022(16) .0123(17) .0066(16) C37 .068(3) .036(2) .049(2) -.0034(17) .005(2) .0193(19) C38 .084(3) .044(2) .056(3) -.015(2) .019(2) .004(2) C39 .042(2) .0219(16) .0274(17) -.0001(13) .0014(14) .0016(13) C40 .0437(19) .0235(16) .039(2) -.0069(14) .0120(16) .0042(14) C41 .0313(17) .0355(18) .0327(18) -.0045(14) .0099(14) .0019(14) C42 .0402(19) .0352(18) .0259(17) -.0003(13) .0093(14) .0002(14) C43 .0419(19) .0305(17) .0208(16) -.0093(13) -.0006(14) .0017(14) C44 .0423(19) .0340(18) .0291(18) .0013(14) -.0020(15) .0032(15) C45 .0416(19) .0297(17) .0292(17) .0008(13) .0029(14) .0101(14) C46 .0371(18) .0270(16) .0305(17) -.0040(13) .0029(14) .0070(14) - 12 - Table S4 - (An)isotropic Thermal Parameters (continued) for: EEE BETA FORM Atom U(1,1) or U U(2,2) U(3,3) U(2,3) U(1,3) U(1,2) ---- ------ ------ ------ ------ ------ ------ C47 .040(2) .045(2) .050(2) -.0110(17) .0059(17) .0094(16) C48 .048(2) .038(2) .047(2) -.0098(17) -.0079(17) .0096(17) C49 .055(2) .049(2) .048(2) -.0076(18) .0093(19) .0059(19) C50 .075(3) .035(2) .042(2) -.0110(17) .004(2) .0135(19) C51 .050(2) .0266(17) .039(2) -.0012(15) .0009(17) .0065(15) C52 .049(2) .0366(19) .0259(17) -.0068(14) -.0036(15) .0014(16) C53 .058(2) .0313(18) .0271(17) -.0108(14) .0006(16) .0023(16) C54 .048(2) .0342(18) .0344(19) -.0062(15) .0046(16) .0025(15) C55 .043(2) .0338(18) .040(2) -.0059(15) .0064(16) .0020(15) C56 .047(2) .042(2) .044(2) -.0032(16) .0041(17) .0138(17) C57 .063(3) .040(2) .054(3) -.0077(18) .012(2) .0080(18) ======================================================= The Temperature Factor has the Form of Exp(-T) Where T = 8*(Pi**2)*U*(Sin(Theta)/Lambda)**2 for Isotropic Atoms T = 2*(Pi**2)*Sumij(h(i)*h(j)*U(i,j)*Astar(i)*Astar(j)), for Anisotropic Atoms. Astar(i) are Reciprocal Axial Lengths and h(i) are the Reflection Indices. - 13 - Table S5 - Bond Distances (Angstrom) for: EEE BETA FORM O1 -C18 1.212(4) C10 -C29 1.214(5) O2 -C18 1.350(4) C10 -C11 1.491(5) O2 -C19 1.454(4) C11 -C12 1.528(5) O2 -C37 1.546(5) C12 -C31 1.070(5) O3 -C1 1.626(5) C12 -C13 1.524(5) O3 -C2 1.261(4) C13 -C14 1.524(5) O3 -C20 1.448(4) C14 -C15 1.504(5) O3 -C21 1.355(4) C14 -C33 1.118(5) O4 -C21 1.191(4) C15 -C16 1.530(5) O5 -C39 1.460(4) C16 -C17 1.506(5) O5 -C40 1.357(4) C16 -C35 1.211(5) O6 -C40 1.203(4) C17 -C18 1.486(5) O2 -H37A .9950 C18 -C37 1.399(6) O3 -H2A 1.0349 C19 -C20_b 1.505(5) C1 -C20 1.381(5) C19 -C38 1.667(6) C1 -C2 1.522(6) C19 -C39 1.497(5) C2 -C21 1.079(5) C21 -C22 1.505(5) C2 -C3 1.517(5) C22 -C23 1.524(5) C3 -C4 1.509(5) C23 -C24 1.521(4) C4 -C5 1.512(5) C24 -C25 1.523(5) C4 -C23 1.115(5) C25 -C26 1.522(5) C5 -C6 1.518(5) C26 -C27 1.512(5) C6 -C7 1.526(5) C27 -C28 1.526(5) C6 -C25 1.105(5) C28 -C29 1.504(6) C7 -C8 1.528(5) C29 -C30 1.292(5) C8 -C9 1.504(5) C30 -C31 1.498(5) C8 -C27 1.105(5) C31 -C32 1.531(5) C9 -C10 1.280(5) C32 -C33 1.533(5) - 14 - Table S5 - Bond Distances (Angstrom) (continued) for: EEE BETA FORM C33 -C34 1.515(5) C2 -H2B .9896 C34 -C35 1.514(5) C3 -H3A .9900 C35 -C36 1.533(5) C3 -H3B .9898 C36 -C37 1.520(5) C4 -H4A .9902 C37 -C38 1.515(6) C4 -H4B .9896 C38 -C39 1.122(5) C4 -H23A .5365 C40 -C41 1.492(5) C5 -H5A .9899 C41 -C42 1.527(5) C5 -H5B .9901 C42 -C43 1.517(5) C5 -H23A 1.2735 C43 -C44 1.537(5) C6 -H6A .9900 C44 -C45 1.522(5) C6 -H6B .9902 C45 -C46 1.523(5) C6 -H25A .3989 C46 -C47 1.530(5) C7 -H7A .9903 C47 -C48 1.501(5) C7 -H7B .9896 C48 -C49 1.288(5) C8 -H8A .9905 C49 -C50 1.501(6) C8 -H8B .9897 C50 -C51 1.522(5) C8 -H27B .3713 C51 -C52 1.540(5) C9 -H9 .9499 C52 -C53 1.529(5) C10 -H10 .9496 C53 -C54 1.527(5) C10 -H29 .8729 C54 -C55 1.511(5) C11 -H11A .9899 C55 -C56 1.518(5) C11 -H11B .9902 C56 -C57 1.525(5) C12 -H12A .9904 C1 -H1A .9801 C12 -H12B .9901 C1 -H1B .9804 C13 -H13A .9897 C1 -H1C .9799 C13 -H13B .9901 C1 -H20A 1.1103 C14 -H14A .9902 C2 -H2A .9903 C14 -H14B .9900 - 15 - Table S5 - Bond Distances (Angstrom) (continued) for: EEE BETA FORM C14 -H33A .3631 C27 -H8A .3395 C15 -H15A .9904 C27 -H27A .9901 C15 -H15B .9896 C27 -H27B .9899 C16 -H16A .9903 C28 -H28A .9899 C16 -H16B .9899 C28 -H28B .9900 C16 -H35B .5107 C29 -H10 .9042 C17 -H17A .9903 C29 -H29 .9498 C17 -H17B .9896 C30 -H30 .9499 C17 -H35B 1.3059 C31 -H12A .3490 C18 -H37A .7025 C31 -H31A .9902 C19 -H19 1.0003 C32 -H32A .9897 C19 -H38B 1.0435 C32 -H32B .9904 C20 -H1B .6006 C33 -H14A .3938 C20 -H20A .9901 C33 -H33A .9903 C20 -H20B .9899 C33 -H33B .9897 C21 -H2A .5191 C34 -H34A .9904 C22 -H22A .9901 C34 -H34B .9898 C22 -H22B .9898 C35 -H16A .5971 C23 -H4B .4470 C35 -H35A .9899 C23 -H23A .9902 C35 -H35B .9896 C23 -H23B .9899 C36 -H36A .9904 C24 -H24A .9900 C36 -H36B .9896 C24 -H24B .9903 C37 -H37A .9894 C25 -H6B .3497 C37 -H37B .9901 C25 -H25A .9900 C38 -H38A .9798 C25 -H25B .9898 C38 -H38B .9801 C26 -H26A .9900 C38 -H38C .9799 C26 -H26B .9901 C38 -H39A .7414 - 16 - Table S5 - Bond Distances (Angstrom) (continued) for: EEE BETA FORM C39 -H38B .7593 C49 -H49 .9498 C39 -H39A .9898 C50 -H50A .9900 C39 -H39B .9901 C50 -H50B .9897 C41 -H41A .9900 C51 -H51A .9897 C41 -H41B .9900 C51 -H51B .9906 C42 -H42A .9897 C52 -H52A .9905 C42 -H42B .9898 C52 -H52B .9896 C43 -H43A .9899 C53 -H53A .9905 C43 -H43B .9905 C53 -H53B .9898 C44 -H44A .9898 C54 -H54A .9895 C44 -H44B .9903 C54 -H54B .9901 C45 -H45A .9901 C55 -H55A .9901 C45 -H45B .9895 C55 -H55B .9898 C46 -H46A .9900 C56 -H56A .9898 C46 -H46B .9895 C56 -H56B .9901 C47 -H47A .9899 C57 -H57A .9800 C47 -H47B .9898 C57 -H57B .9801 C48 -H48 .9499 C57 -H57C .9800 - 17 - Table S6 - Bond Angles (Degrees) for: EEE BETA FORM C18 -O2 -C19 115.6(2) C3 -C4 -C5 114.3(3) C18 -O2 -C37 57.3(2) C3 -C4 -C23 100.2(3) C19 -O2 -C37 108.6(3) C4 -C5 -C6 113.9(3) C1 -O3 -C2 62.1(2) C7 -C6 -C25 97.5(3) C1 -O3 -C20 53.0(2) C5 -C6 -C7 113.8(3) C1 -O3 -C21 83.5(2) C5 -C6 -C25 102.2(3) C2 -O3 -C20 115.0(3) C6 -C7 -C8 113.2(3) C2 -O3 -C21 48.5(3) C7 -C8 -C9 113.7(3) C20 -O3 -C21 116.3(3) C7 -C8 -C27 101.9(3) C39 -O5 -C40 116.5(3) C9 -C8 -C27 98.3(3) C18 -O2 -H37A 30.30 C8 -C9 -C10 127.4(3) C19 -O2 -H37A 135.72 C9 -C10 -C11 127.6(3) C37 -O2 -H37A 38.71 C9 -C10 -C29 109.8(3) C21 -O3 -H2A 19.87 C11 -C10 -C29 105.0(3) C20 -O3 -H2A 136.01 C10 -C11 -C12 113.7(3) C1 -O3 -H2A 99.46 C11 -C12 -C13 113.6(3) C2 -O3 -H2A 49.91 C11 -C12 -C31 102.5(3) C2 -C1 -C20 103.9(3) C13 -C12 -C31 96.4(3) O3 -C1 -C20 56.9(2) C12 -C13 -C14 113.7(3) O3 -C1 -C2 47.1(2) C13 -C14 -C33 102.1(3) O3 -C2 -C1 70.8(3) C15 -C14 -C33 95.3(3) O3 -C2 -C3 160.2(3) C13 -C14 -C15 114.2(3) O3 -C2 -C21 70.3(3) C14 -C15 -C16 113.7(3) C1 -C2 -C3 113.7(3) C15 -C16 -C17 113.8(3) C1 -C2 -C21 98.7(3) C15 -C16 -C35 97.9(3) C3 -C2 -C21 89.9(3) C17 -C16 -C35 89.9(3) C2 -C3 -C4 113.9(3) C16 -C17 -C18 113.3(3) C5 -C4 -C23 93.7(3) O1 -C18 -O2 122.8(3) - 18 - Table S6 - Bond Angles (Degrees) (continued) for: EEE BETA FORM O1 -C18 -C17 125.1(3) C25 -C26 -C27 113.7(3) O1 -C18 -C37 109.8(3) C8 -C27 -C26 96.4(3) C17 -C18 -C37 92.0(3) C8 -C27 -C28 102.1(4) O2 -C18 -C17 112.1(3) C26 -C27 -C28 113.1(3) O2 -C18 -C37 68.4(2) C27 -C28 -C29 113.5(3) C20_b -C19 -C38 143.2(3) C10 -C29 -C28 105.8(3) O2 -C19 -C38 74.7(2) C10 -C29 -C30 111.7(4) O2 -C19 -C39 111.4(3) C28 -C29 -C30 125.3(4) O2 -C19 -C20_b 103.4(3) C29 -C30 -C31 125.4(3) C38 -C19 -C39 41.1(2) C30 -C31 -C32 112.5(3) C20_b -C19 -C39 114.2(3) C12 -C31 -C30 99.3(3) O3 -C20 -C1 70.1(3) C12 -C31 -C32 103.6(4) O3 -C20 -C19_a 106.4(3) C31 -C32 -C33 113.1(3) C1 -C20 -C19_a 155.8(3) C14 -C33 -C32 96.1(3) O3 -C21 -O4 122.9(3) C14 -C33 -C34 103.2(3) O3 -C21 -C2 61.2(3) C32 -C33 -C34 114.5(3) O3 -C21 -C22 111.2(3) C33 -C34 -C35 114.4(3) O4 -C21 -C2 109.8(4) C16 -C35 -C34 93.0(3) O4 -C21 -C22 125.9(3) C16 -C35 -C36 100.4(3) C2 -C21 -C22 95.9(3) C34 -C35 -C36 113.4(3) C21 -C22 -C23 112.0(3) C35 -C36 -C37 113.5(3) C4 -C23 -C24 99.1(3) C36 -C37 -C38 113.6(3) C22 -C23 -C24 112.8(3) O2 -C37 -C38 76.7(3) C4 -C23 -C22 89.6(3) O2 -C37 -C18 54.3(2) C23 -C24 -C25 112.6(3) O2 -C37 -C36 144.3(3) C6 -C25 -C26 101.7(3) C18 -C37 -C36 90.0(3) C6 -C25 -C24 94.9(3) C18 -C37 -C38 99.4(3) C24 -C25 -C26 114.9(3) C37 -C38 -C39 150.3(4) - 19 - Table S6 - Bond Angles (Degrees) (continued) for: EEE BETA FORM C19 -C38 -C39 61.3(3) C2 -C1 -H1A 109.49 C19 -C38 -C37 99.8(3) C2 -C1 -H1B 109.48 O5 -C39 -C19 105.8(3) C2 -C1 -H1C 109.48 O5 -C39 -C38 98.8(3) C2 -C1 -H20A 134.54 C19 -C39 -C38 77.6(3) C20 -C1 -H1A 92.30 O5 -C40 -O6 121.2(3) C20 -C1 -H1B 22.19 O5 -C40 -C41 111.4(3) C20 -C1 -H1C 130.19 O6 -C40 -C41 127.3(3) C20 -C1 -H20A 45.24 C40 -C41 -C42 113.1(3) H1A -C1 -H1B 109.44 C41 -C42 -C43 112.8(3) H1A -C1 -H1C 109.49 C42 -C43 -C44 114.0(3) H1A -C1 -H20A 104.82 C43 -C44 -C45 112.4(3) H1B -C1 -H1C 109.45 C44 -C45 -C46 113.4(3) H1B -C1 -H20A 28.70 C45 -C46 -C47 112.5(3) H1C -C1 -H20A 85.36 C46 -C47 -C48 113.4(3) O3 -C2 -H2A 53.08 C47 -C48 -C49 126.7(4) O3 -C2 -H2B 86.55 C48 -C49 -C50 126.6(4) C1 -C2 -H2A 108.77 C49 -C50 -C51 114.7(3) C1 -C2 -H2B 108.83 C50 -C51 -C52 112.4(3) C3 -C2 -H2A 108.84 C51 -C52 -C53 113.5(3) C3 -C2 -H2B 108.87 C52 -C53 -C54 112.6(3) C21 -C2 -H2A 28.65 C53 -C54 -C55 113.5(3) C21 -C2 -H2B 135.63 C54 -C55 -C56 113.4(3) H2A -C2 -H2B 107.68 C55 -C56 -C57 113.9(3) C2 -C3 -H3A 108.76 O3 -C1 -H1A 110.89 C2 -C3 -H3B 108.79 O3 -C1 -H1B 64.84 C4 -C3 -H3A 108.75 O3 -C1 -H1C 138.54 C4 -C3 -H3B 108.76 O3 -C1 -H20A 93.16 H3A -C3 -H3B 107.66 - 20 - Table S6 - Bond Angles (Degrees) (continued) for: EEE BETA FORM C3 -C4 -H4A 108.69 C25 -C6 -H6B 18.16 C3 -C4 -H4B 108.71 C25 -C6 -H25A 62.95 C3 -C4 -H23A 77.19 H6A -C6 -H6B 107.66 C5 -C4 -H4A 108.65 H6A -C6 -H25A 166.36 C5 -C4 -H4B 108.66 H6B -C6 -H25A 81.10 C5 -C4 -H23A 54.06 C6 -C7 -H7A 108.94 C23 -C4 -H4A 130.76 C6 -C7 -H7B 108.95 C23 -C4 -H4B 23.56 C8 -C7 -H7A 108.93 C23 -C4 -H23A 62.57 C8 -C7 -H7B 108.94 H4A -C4 -H4B 107.61 H7A -C7 -H7B 107.77 H4A -C4 -H23A 161.55 C7 -C8 -H8A 108.81 H4B -C4 -H23A 86.10 C7 -C8 -H8B 108.83 C4 -C5 -H5A 108.80 C7 -C8 -H27B 75.79 C4 -C5 -H5B 108.80 C9 -C8 -H8A 108.82 C4 -C5 -H23A 19.94 C9 -C8 -H8B 108.87 C6 -C5 -H5A 108.77 C9 -C8 -H27B 59.86 C6 -C5 -H5B 108.73 C27 -C8 -H8A 17.56 C6 -C5 -H23A 125.13 C27 -C8 -H8B 125.09 H5A -C5 -H5B 107.66 C27 -C8 -H27B 62.43 H5A -C5 -H23A 89.00 H8A -C8 -H8B 107.69 H5B -C5 -H23A 114.40 H8A -C8 -H27B 79.98 C5 -C6 -H6A 108.80 H8B -C8 -H27B 168.42 C5 -C6 -H6B 108.77 C8 -C9 -H9 116.27 C5 -C6 -H25A 77.10 C10 -C9 -H9 116.33 C7 -C6 -H6A 108.81 C9 -C10 -H10 116.18 C7 -C6 -H6B 108.83 C9 -C10 -H29 89.12 C7 -C6 -H25A 57.82 C11 -C10 -H10 116.18 C25 -C6 -H6A 125.55 C11 -C10 -H29 83.39 - 21 - Table S6 - Bond Angles (Degrees) (continued) for: EEE BETA FORM C29 -C10 -H10 47.48 C33 -C14 -H33A 60.37 C29 -C10 -H29 51.00 H14A -C14 -H14B 107.61 H10 -C10 -H29 98.48 H14A -C14 -H33A 80.75 C10 -C11 -H11A 108.82 H14B -C14 -H33A 165.21 C10 -C11 -H11B 108.84 C14 -C15 -H15A 108.81 C12 -C11 -H11A 108.84 C14 -C15 -H15B 108.84 C12 -C11 -H11B 108.80 C16 -C15 -H15A 108.82 H11A -C11 -H11B 107.67 C16 -C15 -H15B 108.85 C11 -C12 -H12A 108.81 H15A -C15 -H15B 107.70 C11 -C12 -H12B 108.85 C15 -C16 -H16A 108.79 C13 -C12 -H12A 108.86 C15 -C16 -H16B 108.78 C13 -C12 -H12B 108.87 C15 -C16 -H35B 76.39 C31 -C12 -H12A 19.01 C17 -C16 -H16A 108.77 C31 -C12 -H12B 126.25 C17 -C16 -H16B 108.83 H12A -C12 -H12B 107.66 C17 -C16 -H35B 57.62 C12 -C13 -H13A 108.80 C35 -C16 -H16A 29.35 C12 -C13 -H13B 108.80 C35 -C16 -H16B 136.45 C14 -C13 -H13A 108.83 C35 -C16 -H35B 52.79 C14 -C13 -H13B 108.83 H16A -C16 -H16B 107.66 H13A -C13 -H13B 107.70 H16A -C16 -H35B 82.13 C13 -C14 -H14A 108.70 H16B -C16 -H35B 165.92 C13 -C14 -H14B 108.70 C16 -C17 -H17A 108.90 C13 -C14 -H33A 79.02 C16 -C17 -H17B 108.96 C15 -C14 -H14A 108.74 C16 -C17 -H35B 19.29 C15 -C14 -H14B 108.73 C18 -C17 -H17A 108.85 C15 -C14 -H33A 56.55 C18 -C17 -H17B 108.94 C33 -C14 -H14A 20.39 C18 -C17 -H35B 125.49 C33 -C14 -H14B 127.50 H17A -C17 -H17B 107.75 - 22 - Table S6 - Bond Angles (Degrees) (continued) for: EEE BETA FORM H17A -C17 -H35B 112.94 O4 -C21 -H2A 165.46 H17B -C17 -H35B 90.04 C2 -C21 -H2A 66.17 O1 -C18 -H37A 148.94 C22 -C21 -H2A 68.57 O2 -C18 -H37A 45.62 C21 -C22 -H22A 109.22 C17 -C18 -H37A 76.18 C21 -C22 -H22B 109.24 C37 -C18 -H37A 41.55 C23 -C22 -H22A 109.18 O2 -C19 -H19 109.20 C23 -C22 -H22B 109.19 O2 -C19 -H38B 86.18 H22A -C22 -H22B 107.90 C38 -C19 -H19 105.90 C4 -C23 -H4B 62.25 C38 -C19 -H38B 33.33 C4 -C23 -H23A 28.74 C39 -C19 -H19 109.21 C4 -C23 -H23B 135.71 C39 -C19 -H38B 28.20 C22 -C23 -H4B 54.65 H19 -C19 -H38B 132.24 C22 -C23 -H23A 109.04 C20_b -C19 -H19 109.19 C22 -C23 -H23B 109.03 C20_b -C19 -H38B 110.51 C24 -C23 -H4B 71.58 O3 -C20 -H1B 83.16 C24 -C23 -H23A 109.03 O3 -C20 -H20A 110.40 C24 -C23 -H23B 109.08 O3 -C20 -H20B 110.43 H4B -C23 -H23A 90.95 C1 -C20 -H1B 38.06 H4B -C23 -H23B 159.22 C1 -C20 -H20A 52.78 H23A -C23 -H23B 107.80 C1 -C20 -H20B 92.65 C23 -C24 -H24A 109.09 H1B -C20 -H20A 27.31 C23 -C24 -H24B 109.06 H1B -C20 -H20B 122.48 C25 -C24 -H24A 109.09 C19_a -C20 -H1B 118.64 C25 -C24 -H24B 109.06 H20A -C20 -H20B 108.63 H24A -C24 -H24B 107.81 C19_a -C20 -H20A 110.47 C6 -C25 -H6B 61.93 C19_a -C20 -H20B 110.46 C6 -C25 -H25A 21.03 O3 -C21 -H2A 42.64 C6 -C25 -H25B 128.10 - 23 - Table S6 - Bond Angles (Degrees) (continued) for: EEE BETA FORM C24 -C25 -H6B 58.49 C29 -C28 -H28A 108.87 C24 -C25 -H25A 108.54 C29 -C28 -H28B 108.87 C24 -C25 -H25B 108.55 H28A -C28 -H28B 107.72 C26 -C25 -H6B 75.53 C10 -C29 -H10 50.72 C26 -C25 -H25A 108.55 C10 -C29 -H29 45.58 C26 -C25 -H25B 108.57 C28 -C29 -H10 82.98 H6B -C25 -H25A 82.95 C28 -C29 -H29 117.34 H6B -C25 -H25B 166.07 C30 -C29 -H10 91.23 H25A -C25 -H25B 107.54 C30 -C29 -H29 117.33 C25 -C26 -H26A 108.81 H10 -C29 -H29 96.29 C25 -C26 -H26B 108.82 C29 -C30 -H30 117.28 C27 -C26 -H26A 108.84 C31 -C30 -H30 117.31 C27 -C26 -H26B 108.82 C12 -C31 -H12A 67.57 H26A -C26 -H26B 107.65 C12 -C31 -H31A 122.96 C8 -C27 -H8A 61.67 C30 -C31 -H12A 56.77 C8 -C27 -H27A 126.83 C30 -C31 -H31A 109.06 C8 -C27 -H27B 19.42 C32 -C31 -H12A 75.69 C26 -C27 -H8A 59.67 C32 -C31 -H31A 109.10 C26 -C27 -H27A 108.95 H12A -C31 -H31A 165.12 C26 -C27 -H27B 108.97 C31 -C32 -H32A 108.95 C28 -C27 -H8A 74.68 C31 -C32 -H32B 108.92 C28 -C27 -H27A 108.96 C33 -C32 -H32A 109.01 C28 -C27 -H27B 108.97 C33 -C32 -H32B 108.94 H8A -C27 -H27A 167.97 H32A -C32 -H32B 107.75 H8A -C27 -H27B 81.08 C14 -C33 -H14A 61.16 H27A -C27 -H27B 107.76 C14 -C33 -H33A 18.58 C27 -C28 -H28A 108.87 C14 -C33 -H33B 125.60 C27 -C28 -H28B 108.84 C32 -C33 -H14A 57.32 - 24 - Table S6 - Bond Angles (Degrees) (continued) for: EEE BETA FORM C32 -C33 -H33A 108.63 C37 -C36 -H36B 108.88 C32 -C33 -H33B 108.69 H36A -C36 -H36B 107.70 C34 -C33 -H14A 79.24 O2 -C37 -H37A 38.97 C34 -C33 -H33A 108.59 O2 -C37 -H37B 98.66 C34 -C33 -H33B 108.66 C18 -C37 -H37A 28.09 H14A -C33 -H33A 79.74 C18 -C37 -H37B 135.02 H14A -C33 -H33B 166.00 C36 -C37 -H37A 108.83 H33A -C33 -H33B 107.58 C36 -C37 -H37B 108.82 C33 -C34 -H34A 108.61 C38 -C37 -H37A 108.87 C33 -C34 -H34B 108.69 C38 -C37 -H37B 108.82 C35 -C34 -H34A 108.68 H37A -C37 -H37B 107.73 C35 -C34 -H34B 108.70 C19 -C38 -H38A 142.16 H34A -C34 -H34B 107.57 C19 -C38 -H38B 35.81 C16 -C35 -H16A 54.37 C19 -C38 -H38C 81.35 C16 -C35 -H35A 131.48 C19 -C38 -H39A 112.20 C16 -C35 -H35B 24.27 C37 -C38 -H38A 109.49 C34 -C35 -H16A 59.52 C37 -C38 -H38B 109.44 C34 -C35 -H35A 108.90 C37 -C38 -H38C 109.47 C34 -C35 -H35B 108.89 C37 -C38 -H39A 146.83 C36 -C35 -H16A 77.16 C39 -C38 -H38A 81.87 C36 -C35 -H35A 108.93 C39 -C38 -H38B 41.67 C36 -C35 -H35B 108.89 C39 -C38 -H38C 91.11 H16A -C35 -H35A 168.39 C39 -C38 -H39A 60.14 H16A -C35 -H35B 78.64 H38A -C38 -H38B 109.47 H35A -C35 -H35B 107.74 H38A -C38 -H38C 109.49 C35 -C36 -H36A 108.85 H38A -C38 -H39A 47.23 C35 -C36 -H36B 108.89 H38B -C38 -H38C 109.46 C37 -C36 -H36A 108.87 H38B -C38 -H39A 101.75 - 25 - Table S6 - Bond Angles (Degrees) (continued) for: EEE BETA FORM H38C -C38 -H39A 68.83 C43 -C44 -H44A 109.11 O5 -C39 -H38B 73.93 C43 -C44 -H44B 109.11 O5 -C39 -H39A 110.59 C45 -C44 -H44A 109.14 O5 -C39 -H39B 110.55 C45 -C44 -H44B 109.09 C19 -C39 -H38B 40.50 H44A -C44 -H44B 107.84 C19 -C39 -H39A 110.56 C44 -C45 -H45A 108.87 C19 -C39 -H39B 110.57 C44 -C45 -H45B 108.92 C38 -C39 -H38B 59.13 C46 -C45 -H45A 108.87 C38 -C39 -H39A 40.51 C46 -C45 -H45B 108.92 C38 -C39 -H39B 145.04 H45A -C45 -H45B 107.75 H38B -C39 -H39A 99.59 C45 -C46 -H46A 109.07 H38B -C39 -H39B 146.60 C45 -C46 -H46B 109.12 H39A -C39 -H39B 108.76 C47 -C46 -H46A 109.07 C40 -C41 -H41A 108.99 C47 -C46 -H46B 109.08 C40 -C41 -H41B 108.98 H46A -C46 -H46B 107.87 C42 -C41 -H41A 108.96 C46 -C47 -H47A 108.86 C42 -C41 -H41B 108.94 C46 -C47 -H47B 108.87 H41A -C41 -H41B 107.76 C48 -C47 -H47A 108.90 C41 -C42 -H42A 109.02 C48 -C47 -H47B 108.91 C41 -C42 -H42B 109.01 H47A -C47 -H47B 107.73 C43 -C42 -H42A 109.01 C47 -C48 -H48 116.64 C43 -C42 -H42B 109.03 C49 -C48 -H48 116.64 H42A -C42 -H42B 107.81 C48 -C49 -H49 116.68 C42 -C43 -H43A 108.78 C50 -C49 -H49 116.68 C42 -C43 -H43B 108.76 C49 -C50 -H50A 108.56 C44 -C43 -H43A 108.76 C49 -C50 -H50B 108.60 C44 -C43 -H43B 108.74 C51 -C50 -H50A 108.62 H43A -C43 -H43B 107.62 C51 -C50 -H50B 108.58 - 26 - Table S6 - Bond Angles (Degrees) (continued) for: EEE BETA FORM H50A -C50 -H50B 107.56 C55 -C54 -H54B 108.87 C50 -C51 -H51A 109.13 H54A -C54 -H54B 107.73 C50 -C51 -H51B 109.09 C54 -C55 -H55A 108.88 C52 -C51 -H51A 109.17 C54 -C55 -H55B 108.92 C52 -C51 -H51B 109.08 C56 -C55 -H55A 108.89 H51A -C51 -H51B 107.84 C56 -C55 -H55B 108.88 C51 -C52 -H52A 108.85 H55A -C55 -H55B 107.73 C51 -C52 -H52B 108.93 C55 -C56 -H56A 108.80 C53 -C52 -H52A 108.83 C55 -C56 -H56B 108.79 C53 -C52 -H52B 108.91 C57 -C56 -H56A 108.77 H52A -C52 -H52B 107.72 C57 -C56 -H56B 108.73 C52 -C53 -H53A 109.02 H56A -C56 -H56B 107.66 C52 -C53 -H53B 109.11 C56 -C57 -H57A 109.47 C54 -C53 -H53A 109.07 C56 -C57 -H57B 109.49 C54 -C53 -H53B 109.09 C56 -C57 -H57C 109.49 H53A -C53 -H53B 107.78 H57A -C57 -H57B 109.46 C53 -C54 -H54A 108.87 H57A -C57 -H57C 109.46 C53 -C54 -H54B 108.85 H57B -C57 -H57C 109.46 C55 -C54 -H54A 108.90 - 27 - Table S7 - Torsion Angles (Degrees) for: EEE BETA FORM C37 -O2 -C19 -C39 -21.7(3) C18 -O2 -C19 -C20_b 153.3(3) C19 -O2 -C37 -C18 -109.0(3) C18 -O2 -C37 -C36 -.1(5) C18 -O2 -C19 -C38 -64.7(3) C37 -O2 -C19 -C38 -2.8(3) C18 -O2 -C19 -C39 -83.6(3) C19 -O2 -C18 -C17 179.6(3) C19 -O2 -C18 -O1 -3.9(5) C37 -O2 -C18 -O1 -100.3(4) C19 -O2 -C37 -C38 3.1(3) C19 -O2 -C37 -C36 -109.1(5) C18 -O2 -C37 -C38 112.1(3) C19 -O2 -C18 -C37 96.5(3) C37 -O2 -C19 -C20_b -144.8(3) C37 -O2 -C18 -C17 83.2(3) C20 -O3 -C1 -C2 176.2(3) C1 -O3 -C2 -C21 107.2(3) C21 -O3 -C1 -C2 46.1(3) C2 -O3 -C1 -C20 -176.2(3) C21 -O3 -C1 -C20 -130.1(3) C20 -O3 -C21 -C22 173.9(3) C20 -O3 -C2 -C21 103.9(3) C1 -O3 -C21 -O4 37.9(4) C2 -O3 -C21 -O4 96.1(4) C20 -O3 -C21 -O4 -5.1(5) C1 -O3 -C21 -C2 -58.2(3) C2 -O3 -C21 -C22 -84.9(4) - 28 - Table S7 - Torsion Angles (Degrees) (continued) for: EEE BETA FORM C1 -O3 -C20 -C19_a 154.8(4) C2 -O3 -C20 -C19_a 158.5(3) C21 -O3 -C20 -C19_a -147.3(3) C21 -O3 -C20 -C1 57.9(3) C2 -O3 -C20 -C1 3.7(3) C20 -O3 -C21 -C2 -101.1(4) C1 -O3 -C21 -C22 -143.1(3) C21 -O3 -C2 -C1 -107.2(3) C20 -O3 -C2 -C1 -3.3(3) C40 -O5 -C39 -C38 94.3(4) C40 -O5 -C39 -C19 173.8(3) C39 -O5 -C40 -O6 -.5(4) C39 -O5 -C40 -C41 -179.5(3) C2 -C1 -C20 -C19_a -88.8(8) C20 -C1 -C2 -C21 -62.2(4) O3 -C1 -C20 -C19_a -86.0(8) O3 -C1 -C2 -C3 -159.2(4) O3 -C1 -C2 -C21 -65.5(3) C20 -C1 -C2 -O3 3.3(3) C20 -C1 -C2 -C3 -156.0(3) C2 -C1 -C20 -O3 -2.8(3) C1 -C2 -C21 -O3 65.9(3) C1 -C2 -C21 -C22 176.9(3) C1 -C2 -C21 -O4 -51.5(4) C3 -C2 -C21 -O4 62.5(3) C1 -C2 -C3 -C4 179.8(4) O3 -C2 -C21 -O4 -117.4(3) C21 -C2 -C3 -C4 80.3(4) - 29 - Table S7 - Torsion Angles (Degrees) (continued) for: EEE BETA FORM C3 -C2 -C21 -O3 179.8(4) C3 -C2 -C21 -C22 -69.2(3) O3 -C2 -C21 -C22 111.0(3) C2 -C3 -C4 -C5 -180.0(3) C2 -C3 -C4 -C23 -81.2(4) C5 -C4 -C23 -C24 -67.3(3) C23 -C4 -C5 -C6 76.7(4) C3 -C4 -C23 -C22 64.2(3) C5 -C4 -C23 -C22 179.7(2) C3 -C4 -C5 -C6 179.7(3) C3 -C4 -C23 -C24 177.2(3) C4 -C5 -C6 -C7 178.2(3) C4 -C5 -C6 -C25 -77.8(4) C25 -C6 -C7 -C8 72.7(4) C5 -C6 -C7 -C8 179.6(3) C7 -C6 -C25 -C26 -63.7(3) C7 -C6 -C25 -C24 179.7(3) C5 -C6 -C25 -C26 179.9(3) C5 -C6 -C25 -C24 63.3(3) C6 -C7 -C8 -C27 -76.4(4) C6 -C7 -C8 -C9 178.9(3) C7 -C8 -C27 -C28 -179.9(3) C9 -C8 -C27 -C28 -63.5(3) C9 -C8 -C27 -C26 -178.8(3) C7 -C8 -C27 -C26 64.7(3) C27 -C8 -C9 -C10 15.9(5) C7 -C8 -C9 -C10 122.9(4) C8 -C9 -C10 -C11 179.4(4) - 30 - Table S7 - Torsion Angles (Degrees) (continued) for: EEE BETA FORM C8 -C9 -C10 -C29 50.9(5) C29 -C10 -C11 -C12 9.1(4) C11 -C10 -C29 -C30 39.2(4) C9 -C10 -C29 -C30 179.4(3) C9 -C10 -C11 -C12 -121.3(4) C9 -C10 -C29 -C28 -41.2(4) C11 -C10 -C29 -C28 178.7(3) C10 -C11 -C12 -C13 -178.3(3) C10 -C11 -C12 -C31 -75.5(4) C11 -C12 -C13 -C14 -179.5(3) C13 -C12 -C31 -C32 -64.4(3) C11 -C12 -C31 -C30 63.6(3) C13 -C12 -C31 -C30 179.6(3) C31 -C12 -C13 -C14 73.8(4) C11 -C12 -C31 -C32 179.7(3) C12 -C13 -C14 -C33 -77.4(4) C12 -C13 -C14 -C15 -178.9(3) C13 -C14 -C33 -C32 64.0(3) C15 -C14 -C33 -C34 -62.9(3) C33 -C14 -C15 -C16 76.8(4) C15 -C14 -C33 -C32 -179.8(3) C13 -C14 -C15 -C16 -177.4(3) C13 -C14 -C33 -C34 -179.0(3) C14 -C15 -C16 -C35 -82.8(4) C14 -C15 -C16 -C17 -176.2(3) C35 -C16 -C17 -C18 88.7(3) C17 -C16 -C35 -C34 -179.8(3) C15 -C16 -C17 -C18 -172.7(3) - 31 - Table S7 - Torsion Angles (Degrees) (continued) for: EEE BETA FORM C15 -C16 -C35 -C36 -179.5(3) C15 -C16 -C35 -C34 66.1(3) C17 -C16 -C35 -C36 -65.4(3) C16 -C17 -C18 -C37 -91.6(3) C16 -C17 -C18 -O1 24.5(5) C16 -C17 -C18 -O2 -159.0(3) O1 -C18 -C37 -C38 52.3(4) C17 -C18 -C37 -C38 -179.0(3) C17 -C18 -C37 -O2 -113.0(3) O1 -C18 -C37 -O2 118.4(3) C17 -C18 -C37 -C36 67.0(3) O2 -C18 -C37 -C36 180.0(6) O2 -C18 -C37 -C38 -66.1(3) O1 -C18 -C37 -C36 -61.6(3) C38 -C19 -C20_b -O3_b 94.8(5) O2 -C19 -C20_b -C1_b -104.9(8) C20_b -C19 -C38 -C37 94.8(5) O2 -C19 -C20_b -O3_b 177.1(3) O2 -C19 -C38 -C37 2.8(3) O2 -C19 -C38 -C39 -152.8(3) C38 -C19 -C20_b -C1_b 172.9(6) O2 -C19 -C39 -O5 -67.5(3) O2 -C19 -C39 -C38 28.3(3) C20_b -C19 -C38 -C39 -60.7(5) C39 -C19 -C38 -C37 155.5(4) C39 -C19 -C20_b -O3_b 55.9(4) C38 -C19 -C39 -O5 -95.8(3) C20_b -C19 -C39 -C38 145.0(4) - 32 - Table S7 - Torsion Angles (Degrees) (continued) for: EEE BETA FORM C20_b -C19 -C39 -O5 49.2(3) C39 -C19 -C20_b -C1_b 133.9(7) C2 -C21 -C22 -C23 92.3(4) O3 -C21 -C22 -C23 153.6(3) O4 -C21 -C22 -C23 -27.4(5) C21 -C22 -C23 -C4 -82.1(3) C21 -C22 -C23 -C24 178.2(3) C22 -C23 -C24 -C25 176.5(3) C4 -C23 -C24 -C25 83.1(4) C23 -C24 -C25 -C6 -76.1(4) C23 -C24 -C25 -C26 178.7(3) C24 -C25 -C26 -C27 178.6(3) C6 -C25 -C26 -C27 77.5(4) C25 -C26 -C27 -C28 178.8(3) C25 -C26 -C27 -C8 -75.1(4) C26 -C27 -C28 -C29 176.2(3) C8 -C27 -C28 -C29 73.7(4) C27 -C28 -C29 -C30 125.6(4) C27 -C28 -C29 -C10 -6.7(5) C28 -C29 -C30 -C31 179.9(5) C10 -C29 -C30 -C31 -50.1(5) C29 -C30 -C31 -C32 -125.1(4) C29 -C30 -C31 -C12 -16.0(5) C30 -C31 -C32 -C33 -176.5(3) C12 -C31 -C32 -C33 77.2(4) C31 -C32 -C33 -C34 -179.8(3) C31 -C32 -C33 -C14 -72.3(4) C32 -C33 -C34 -C35 -178.7(3) - 33 - Table S7 - Torsion Angles (Degrees) (continued) for: EEE BETA FORM C14 -C33 -C34 -C35 78.2(4) C33 -C34 -C35 -C36 -178.8(3) C33 -C34 -C35 -C16 -76.2(4) C16 -C35 -C36 -C37 83.1(4) C34 -C35 -C36 -C37 -179.1(3) C35 -C36 -C37 -C38 -178.0(3) C35 -C36 -C37 -O2 -77.7(6) C35 -C36 -C37 -C18 -77.7(3) O2 -C37 -C38 -C19 -2.6(2) C18 -C37 -C38 -C39 94.3(9) C36 -C37 -C38 -C39 -171.6(8) C18 -C37 -C38 -C19 47.1(3) O2 -C37 -C38 -C39 44.6(9) C36 -C37 -C38 -C19 141.3(3) C37 -C38 -C39 -C19 -55.5(9) C37 -C38 -C39 -O5 48.9(10) C19 -C38 -C39 -O5 104.3(3) O6 -C40 -C41 -C42 124.4(4) O5 -C40 -C41 -C42 -56.6(4) C40 -C41 -C42 -C43 -64.1(4) C41 -C42 -C43 -C44 -177.5(3) C42 -C43 -C44 -C45 177.6(3) C43 -C44 -C45 -C46 -179.1(3) C44 -C45 -C46 -C47 179.6(3) C45 -C46 -C47 -C48 176.5(3) C46 -C47 -C48 -C49 125.7(4) C47 -C48 -C49 -C50 -179.5(4) C48 -C49 -C50 -C51 -127.6(4) - 34 - Table S7 - Torsion Angles (Degrees) (continued) for: EEE BETA FORM C49 -C50 -C51 -C52 -177.2(3) C50 -C51 -C52 -C53 -179.4(3) C51 -C52 -C53 -C54 -179.6(3) C52 -C53 -C54 -C55 -179.1(3) C53 -C54 -C55 -C56 179.3(3) C54 -C55 -C56 -C57 -179.0(3) - 35 - Table S8 - Contact Distances(Angstrom) for: EEE BETA FORM O1 .C17_c 3.182(5) O5 .H42A 2.5630 O1 .C35 3.233(5) O6 .H38A 2.1516 O1 .C39 3.209(5) O6 .H39A 2.5581 O2 .O5 2.868(4) O6 .H39B 2.7096 O3 .O5_a 3.177(5) O6 .H41B_c 2.5112 O4 .C4 3.112(5) C4 .O4 3.112(5) O4 .C22_d 3.273(5) C17 .O1_d 3.182(5) O5 .O3_b 3.177(5) C22 .O4_c 3.273(5) O5 .O2 2.868(4) C35 .O1 3.233(5) O6 .C41_c 3.390(5) C38 .O6 3.019(6) O6 .C38 3.019(6) C39 .O1 3.209(5) O1 .H39A 2.7761 C41 .O6_d 3.390(5) O1 .H19 2.3441 C3 .H22B 3.0554 O1 .H16B 2.5899 C3 .H22A 2.3568 O1 .H17B_c 2.4043 C5 .H24A 2.5154 O1 .H38C 1.8910 C7 .H26B 2.5819 O1 .H36B 1.7578 C9 .H28B 2.6287 O3 .H39B_a 2.6172 C10 .H27A 2.4828 O4 .H1C 2.8241 C13 .H32A 2.6110 O4 .H20B 2.3345 C14 .H31A 3.0670 O4 .H3A 2.7706 C15 .H34B 2.5530 O4 .H1A 1.6448 C17 .H36B 2.4980 O4 .H1B 2.7123 C21 .H4A 3.0954 O4 .H22A_d 2.3775 C22 .H3B 2.4567 O4 .H3B 1.5725 C22 .H3A 3.0268 O4 .H23B 2.6620 C23 .H6A 3.0988 O5 .H37B 2.7106 C24 .H5A 2.5515 O5 .H20B_b 2.4790 C25 .H8B 3.0942 - 36 - Table S8 - Contact Distances(Angstrom) (continued) for: EEE BETA FORM C26 .H7A 2.6082 H4A .H2B 2.5386 C28 .H50B_e 3.0675 H4A .H6A 2.5267 C29 .H12B 2.4523 H4A .H22A 1.8061 C30 .H11A 2.6099 H4A .H24A 1.9808 C32 .H13B 2.5948 H4B .H2A 2.5360 C34 .H15A 2.5062 H4B .H6B 2.5482 C36 .H17B 2.3330 H5A .C24 2.5515 C40 .H38A 2.1763 H5A .H3B 2.5402 C40 .H43A 2.7508 H5A .H7A 2.5628 C50 .H28A_f 3.0624 H5A .H23B 2.0098 H1A .O4 1.6448 H5A .H25B 2.0737 H1A .H3B 2.5507 H5B .H3A 2.5454 H1B .O4 2.7123 H5B .H7B 2.5422 H1C .O4 2.8241 H6A .C23 3.0988 H1C .H3A 2.5778 H6A .H4A 2.5267 H2A .H4B 2.5360 H6A .H8B 2.5383 H2B .H4A 2.5386 H6A .H24A 1.9126 H2B .H22A 1.8527 H6A .H26B 2.0386 H3A .O4 2.7706 H6B .H4B 2.5482 H3A .C22 3.0268 H6B .H8A 2.5486 H3A .H1C 2.5778 H7A .C26 2.6082 H3A .H5B 2.5454 H7A .H5A 2.5628 H3B .O4 1.5725 H7A .H25B 2.0429 H3B .C22 2.4567 H7A .H27A 2.0669 H3B .H1A 2.5507 H7B .H5B 2.5422 H3B .H5A 2.5402 H8A .H6B 2.5486 H3B .H23B 2.0920 H8A .H10 2.3692 H4A .C21 3.0954 H8B .C25 3.0942 - 37 - Table S8 - Contact Distances(Angstrom) (continued) for: EEE BETA FORM H8B .H6A 2.5383 H14B .H16B 2.5469 H8B .H26B 1.9228 H14B .H32A 2.0141 H8B .H28B 2.0758 H14B .H34B 2.1015 H9 .H11B 2.3656 H15A .C34 2.5062 H10 .H8A 2.3692 H15A .H13B 2.5589 H10 .H27A 2.1084 H15A .H17B 2.5831 H10 .H27B 2.4331 H15A .H33B 1.9201 H11A .C30 2.6099 H15A .H35A 2.0339 H11A .H13B 2.5443 H15B .H13A 2.5355 H11A .H31A 2.0229 H15B .H17A 2.5283 H11B .H9 2.3656 H16A .H14A 2.5303 H11B .H13A 2.5621 H16B .O1 2.5899 H12A .H14A 2.5463 H16B .H14B 2.5469 H12A .H29 2.4399 H16B .H34B 2.0623 H12B .C29 2.4523 H16B .H36B 2.1773 H12B .H14B 2.5544 H17A .H15B 2.5283 H12B .H29 2.1008 H17B .O1_d 2.4043 H12B .H32A 2.0754 H17B .C36 2.3330 H13A .H11B 2.5621 H17B .H15A 2.5831 H13A .H15B 2.5355 H17B .H35A 1.8302 H13B .C32 2.5948 H17B .H37B 1.9376 H13B .H11A 2.5443 H19 .O1 2.3441 H13B .H15A 2.5589 H20B .O4 2.3345 H13B .H31A 1.8972 H20B .O5_a 2.4790 H13B .H33B 2.0472 H22A .O4_c 2.3775 H14A .H12A 2.5463 H22A .C3 2.3568 H14A .H16A 2.5303 H22A .H2B 1.8527 H14B .H12B 2.5544 H22A .H4A 1.8061 - 38 - Table S8 - Contact Distances(Angstrom) (continued) for: EEE BETA FORM H22A .H24A 2.5289 H27A .H7A 2.0669 H22B .C3 3.0554 H27A .H10 2.1084 H22B .H24B 2.5549 H27A .H25B 2.5399 H23B .O4 2.6620 H27B .H10 2.4331 H23B .H3B 2.0920 H27B .H25A 2.5366 H23B .H5A 2.0098 H28A .H26A 2.5507 H23B .H25B 2.5394 H28A .H30 2.3420 H23B .H46B_a 2.5424 H28A .C50_e 3.0624 H24A .C5 2.5154 H28A .H50B_e 2.4232 H24A .H4A 1.9808 H28B .C9 2.6287 H24A .H6A 1.9126 H28B .H8B 2.0758 H24A .H22A 2.5289 H28B .H26B 2.5104 H24A .H26B 2.5832 H29 .H12A 2.4399 H24B .H22B 2.5549 H29 .H12B 2.1008 H24B .H26A 2.5840 H30 .H28A 2.3420 H25A .H27B 2.5366 H30 .H32B 2.5829 H25B .H5A 2.0737 H31A .C14 3.0670 H25B .H7A 2.0429 H31A .H11A 2.0229 H25B .H23B 2.5394 H31A .H13B 1.8972 H25B .H27A 2.5399 H31A .H33B 2.5295 H26A .H24B 2.5840 H32A .C13 2.6110 H26A .H28A 2.5507 H32A .H12B 2.0754 H26B .C7 2.5819 H32A .H14B 2.0141 H26B .H6A 2.0386 H32A .H34B 2.5786 H26B .H8B 1.9228 H32B .H30 2.5829 H26B .H24A 2.5832 H32B .H34A 2.5612 H26B .H28B 2.5104 H33A .H35B 2.5517 H27A .C10 2.4828 H33B .H13B 2.0472 - 39 - Table S8 - Contact Distances(Angstrom) (continued) for: EEE BETA FORM H33B .H15A 1.9201 H39A .O1 2.7761 H33B .H31A 2.5295 H39A .O6 2.5581 H33B .H35A 2.5497 H39B .O6 2.7096 H34A .H32B 2.5612 H39B .O3_b 2.6172 H34A .H36A 2.5425 H41A .H43B 2.4990 H34B .C15 2.5530 H41B .O6_d 2.5112 H34B .H14B 2.1015 H42A .O5 2.5630 H34B .H16B 2.0623 H42B .H44B 2.5387 H34B .H32A 2.5786 H43A .C40 2.7508 H34B .H36B 2.5389 H43A .H45A 2.5552 H35A .H15A 2.0339 H43B .H41A 2.4990 H35A .H17B 1.8302 H43B .H45B 2.5039 H35A .H33B 2.5497 H44A .H46B 2.5638 H35A .H37B 2.5617 H44B .H42B 2.5387 H35B .H33A 2.5517 H44B .H46A 2.5435 H36A .H34A 2.5425 H45A .H43A 2.5552 H36B .O1 1.7578 H45A .H47B 2.5075 H36B .C17 2.4980 H45B .H43B 2.5039 H36B .H16B 2.1773 H45B .H47A 2.5556 H36B .H34B 2.5389 H46A .H44B 2.5435 H36B .H38C 2.5231 H46B .H44A 2.5638 H37B .O5 2.7106 H46B .H48 2.5976 H37B .H17B 1.9376 H46B .H23B_b 2.5424 H37B .H35A 2.5617 H47A .H45B 2.5556 H38A .O6 2.1516 H47A .H49 2.3666 H38A .C40 2.1763 H47B .H45A 2.5075 H38C .O1 1.8910 H48 .H46B 2.5976 H38C .H36B 2.5231 H48 .H50B 2.3597 - 40 - Table S8 - Contact Distances(Angstrom) (continued) for: EEE BETA FORM H49 .H47A 2.3666 H53A .H55B 2.5578 H50A .H52B 2.5131 H53B .H51A 2.5744 H50B .H48 2.3597 H53B .H55A 2.5319 H50B .H52A 2.5467 H54A .H52A 2.5298 H50B .C28_f 3.0675 H54A .H56B 2.5162 H50B .H28A_f 2.4232 H54B .H52B 2.5382 H51A .H53B 2.5744 H54B .H56A 2.5416 H51B .H53A 2.5760 H55A .H53B 2.5319 H52A .H50B 2.5467 H55A .H57C 2.5494 H52A .H54A 2.5298 H55B .H53A 2.5578 H52B .H50A 2.5131 H56A .H54B 2.5416 H52B .H54B 2.5382 H56B .H54A 2.5162 H53A .H51B 2.5760 H57C .H55A 2.5494 - 41 - Table S9 - Hydrogen Bonds (Angstrom, Deg) for: EEE BETA FORM C1 -- H1A .. O4 .9801 1.6448 2.088(5) 102.43 . yes C3 -- H3B .. O4 .9898 1.5725 2.043(5) 103.41 . yes C17 -- H17B .. O1 .9896 2.4043 3.182(5) 135.01 1_556 yes C22 -- H22A .. O4 .9901 2.3775 3.273(5) 150.07 1_554 yes C36 -- H36B .. O1 .9896 1.7578 2.288(5) 109.54 . yes C38 -- H38A .. O6 .9798 2.1516 3.019(6) 146.69 . yes C38 -- H38C .. O1 .9799 1.8910 2.385(5) 108.10 . yes C38 -- H39A .. O6 .7414 2.5581 3.019(6) 122.17 . yes C41 -- H41B .. O6 .9900 2.5112 3.390(5) 147.71 1_556 yes - 42 - Translation of Symmetry Code to Equiv.Pos a =[ 2455.00 ] = -1+x,1/2+y,1/2+z b =[ 2644.00 ] = 1+x,-1/2+y,-1/2+z c =[ 1554.00 ] = x,y,-1+z d =[ 1556.00 ] = x,y,1+z e =[ 2454.00 ] = -1+x,1/2+y,-1/2+z f =[ 2645.00 ] = 1+x,-1/2+y,1/2+z