data_2011399 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1232 _journal_page_last 1233 _publ_section_title ; A synchrotron-radiation study of the lactone form of rhodamine B at 120K ; loop_ _publ_author_name 'Kvick, \%Ake' 'Vaughan, Gavin B. M.' 'Wang, Xiqing' 'Sun, Yuan' 'Long, Yingcai' _chemical_name_common 'rhodamine B' _chemical_formula_moiety 'C28 H30 N2 O3' _chemical_formula_sum 'C28 H30 N2 O3' _chemical_formula_weight 442.54 _chemical_melting_point 452 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 16.224(2) _cell_length_b 15.523(3) _cell_length_c 19.061(4) _cell_angle_alpha 90.00 _cell_angle_beta 99.250(10) _cell_angle_gamma 90.00 _cell_volume 4738.0(15) _cell_formula_units_Z 8 _cell_measurement_temperature 120(2) _exptl_crystal_density_diffrn 1.241 _diffrn_ambient_temperature 120(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol O1 .24787(5) .13678(4) .13187(4) .02434(15) Uani d . 1 . . O O2 .46129(7) .05707(6) .41473(4) .0355(2) Uani d . 1 . . O O3 .38504(5) .08720(5) .30950(4) .02198(14) Uani d . 1 . . O N1 .32385(6) .42888(6) .13573(5) .02694(18) Uani d . 1 . . N N2 .14961(6) -.14903(6) .09847(5) .02672(18) Uani d . 1 . . N C1 .30696(6) .19609(6) .15865(5) .01987(16) Uani d . 1 . . C C2 .28891(7) .27924(6) .13567(6) .02268(18) Uani d . 1 . . C C3 .34369(7) .34694(6) .15749(5) .02135(17) Uani d . 1 . . C C4 .41890(7) .32559(7) .20212(6) .02478(19) Uani d . 1 . . C C5 .43496(7) .24203(7) .22370(6) .02444(19) Uani d . 1 . . C C6 .37946(6) .17437(6) .20346(5) .01987(16) Uani d . 1 . . C C7 .39400(6) .08544(6) .23255(5) .01922(16) Uani d . 1 . . C C8 .33074(6) .02427(6) .19601(5) .01933(16) Uani d . 1 . . C C9 .26227(6) .05189(6) .14926(5) .01823(16) Uani d . 1 . . C C10 .20138(6) -.00384(6) .11672(5) .01917(16) Uani d . 1 . . C C11 .20728(6) -.09206(6) .13104(5) .02033(17) Uani d . 1 . . C C12 .27617(7) -.12047(7) .18007(6) .02482(19) Uani d . 1 . . C C13 .33547(7) -.06343(7) .21086(6) .02393(19) Uani d . 1 . . C C14 .45600(7) .06168(6) .35112(5) .02318(18) Uani d . 1 . . C C15 .51810(7) .04180(7) .30617(5) .02221(18) Uani d . 1 . . C C16 .59976(7) .01376(7) .32504(7) .0281(2) Uani d . 1 . . C C17 .64385(8) -.00191(8) .27071(8) .0337(2) Uani d . 1 . . C C18 .60817(8) .00890(9) .20040(7) .0361(3) Uani d . 1 . . C C19 .52642(8) .03643(9) .18203(6) .0309(2) Uani d . 1 . . C C20 .48218(6) .05432(7) .23686(5) .02131(17) Uani d . 1 . . C C21 .38153(8) .50028(7) .15087(6) .0262(2) Uani d . 1 . . C C22 .37433(11) .54657(10) .21911(7) .0393(3) Uani d . 1 . . C C23 .23949(8) .45132(7) .10304(7) .0310(2) Uani d . 1 . . C C24 .22513(13) .44860(11) .02325(8) .0472(4) Uani d . 1 . . C C25 .07558(7) -.12092(7) .05214(6) .02364(18) Uani d . 1 . . C C26 .00406(9) -.09828(11) .09028(9) .0411(3) Uani d . 1 . . C C27 .15402(8) -.24003(7) .11703(7) .0284(2) Uani d . 1 . . C C28 .21528(9) -.28998(8) .08163(8) .0341(3) Uani d . 1 . . C H2 .2375(11) .2895(10) .1042(9) .036(4) Uiso d . 1 . . H H4 .4582(10) .3697(10) .2195(8) .033(4) Uiso d . 1 . . H H5 .4896(11) .2310(11) .2554(9) .039(4) Uiso d . 1 . . H H10 .1533(10) .0217(10) .0859(8) .028(4) Uiso d . 1 . . H H12 .2824(10) -.1798(11) .1934(8) .035(4) Uiso d . 1 . . H H13 .3840(11) -.0835(11) .2428(8) .035(4) Uiso d . 1 . . H H16 .6232(9) .0074(9) .3710(8) .022(3) Uiso d . 1 . . H H17 .7013(12) -.0216(13) .2802(10) .052(5) Uiso d . 1 . . H H18 .6389(10) -.0037(11) .1616(8) .036(4) Uiso d . 1 . . H H19 .4960(10) .0490(10) .1337(8) .031(4) Uiso d . 1 . . H H21A .3704(9) .5404(10) .1106(8) .027(4) Uiso d . 1 . . H H21B .4370(11) .4803(11) .1506(8) .038(4) Uiso d . 1 . . H H22A .4117(12) .5948(12) .2239(9) .047(5) Uiso d . 1 . . H H22B .3958(14) .5075(15) .2604(12) .069(6) Uiso d . 1 . . H H22C .3173(14) .5661(13) .2214(10) .056(5) Uiso d . 1 . . H H23A .1964(10) .4151(11) .1188(8) .032(4) Uiso d . 1 . . H H23B .2281(12) .5098(12) .1145(9) .047(5) Uiso d . 1 . . H H24A .1663(16) .4672(15) .0029(12) .074(7) Uiso d . 1 . . H H24B .2656(13) .4836(14) .0022(10) .059(6) Uiso d . 1 . . H H24C .2433(13) .3922(14) .0061(10) .056(5) Uiso d . 1 . . H H25A .0599(9) -.1678(10) .0180(7) .026(3) Uiso d . 1 . . H H25B .0903(9) -.0713(10) .0238(7) .024(3) Uiso d . 1 . . H H26A -.0129(12) -.1477(13) .1168(10) .052(5) Uiso d . 1 . . H H26B .0178(13) -.0523(14) .1253(11) .057(5) Uiso d . 1 . . H H26C -.0481(13) -.0817(13) .0544(10) .055(5) Uiso d . 1 . . H H27A .1665(9) -.2446(9) .1687(8) .025(3) Uiso d . 1 . . H H27B .0961(9) -.2621(9) .1030(7) .023(3) Uiso d . 1 . . H H28A .2706(13) -.2744(12) .0971(10) .050(5) Uiso d . 1 . . H H28B .2061(14) -.3498(15) .0856(11) .065(6) Uiso d . 1 . . H H28C .2076(11) -.2806(11) .0291(9) .041(4) Uiso d . 1 . . H O4 .89152(5) .05992(5) .29472(4) .02506(15) Uani d . 1 . . O O5 .78133(5) .36553(5) .10435(5) .03046(17) Uani d . 1 . . O O6 .82376(5) .25385(5) .17473(4) .02310(14) Uani d . 1 . . O N3 .76898(7) -.14295(6) .12409(6) .0311(2) Uani d . 1 . . N N4 1.03973(10) .22853(9) .47905(6) .0455(3) Uani d . 1 . . N C29 .86332(6) .04375(6) .22430(5) .02019(17) Uani d . 1 . . C C30 .83306(7) -.03861(7) .20953(6) .02272(18) Uani d . 1 . . C C31 .80044(7) -.06252(7) .13991(6) .02328(19) Uani d . 1 . . C C32 .80010(7) .00018(7) .08647(6) .0251(2) Uani d . 1 . . C C33 .83197(7) .08054(7) .10296(5) .02348(19) Uani d . 1 . . C C34 .86465(6) .10515(6) .17194(5) .01979(17) Uani d . 1 . . C C35 .89650(6) .19366(6) .18848(5) .01949(16) Uani d . 1 . . C C36 .93545(7) .20189(6) .26435(5) .02081(17) Uani d . 1 . . C C37 .92877(6) .13740(6) .31320(5) .02075(17) Uani d . 1 . . C C38 .96119(7) .14573(7) .38442(5) .02461(19) Uani d . 1 . . C C39 1.00578(8) .21939(8) .40920(6) .0305(2) Uani d . 1 . . C C40 1.01439(9) .28465(8) .35967(7) .0345(3) Uani d . 1 . . C C41 .97914(8) .27535(7) .28990(6) .0290(2) Uani d . 1 . . C C42 .83392(7) .31272(6) .12488(6) .02228(18) Uani d . 1 . . C C43 .91513(6) .29820(6) .10251(5) .02072(17) Uani d . 1 . . C C44 .95368(7) .34332(7) .05423(6) .0256(2) Uani d . 1 . . C C45 1.02987(7) .31357(8) .04174(6) .0276(2) Uani d . 1 . . C C46 1.06614(7) .24064(8) .07651(6) .02511(19) Uani d . 1 . . C C47 1.02761(6) .19700(7) .12564(5) .02189(17) Uani d . 1 . . C C48 .95137(6) .22714(6) .13806(5) .01900(16) Uani d . 1 . . C C49 .74282(9) -.17049(9) .05106(7) .0377(3) Uani d . 1 . . C C50 .65406(11) -.14708(13) .02145(9) .0473(4) Uani d . 1 . . C C51 .75229(9) -.20179(8) .17935(8) .0333(3) Uani d . 1 . . C C52 .82486(14) -.25968(12) .20684(15) .0621(5) Uani d . 1 . . C C53 1.01690(11) .17007(12) .53301(7) .0447(3) Uani d . 1 . . C C54 1.07329(11) .09322(13) .54627(9) .0479(4) Uani d . 1 . . C C55A 1.10806(15) .29050(16) .50105(11) .0402(6) Uani d P .711(6) . . C C56A 1.0741(2) .3730(2) .52510(18) .0742(11) Uani d P .711(6) . . C C55B 1.0548(5) .3166(4) .5125(3) .052(2) Uani d P .289(6) . . C C56B 1.1428(6) .3232(13) .5181(8) .147(7) Uani d P .289(6) . . C H30 .8372(11) -.0748(11) .2483(9) .039(4) Uiso d . 1 . . H H32 .7774(10) -.0114(10) .0362(8) .033(4) Uiso d . 1 . . H H33 .8310(9) .1217(10) .0633(8) .027(4) Uiso d . 1 . . H H38 .9559(10) .0981(10) .4148(8) .029(4) Uiso d . 1 . . H H40 1.0451(12) .3370(12) .3732(9) .045(5) Uiso d . 1 . . H H41 .9822(12) .3205(12) .2582(9) .048(5) Uiso d . 1 . . H H44 .9287(11) .3920(11) .0304(9) .038(4) Uiso d . 1 . . H H45 1.0594(10) .3439(11) .0086(8) .034(4) Uiso d . 1 . . H H46 1.1168(10) .2197(10) .0643(8) .027(4) Uiso d . 1 . . H H47 1.0521(9) .1460(9) .1513(7) .022(3) Uiso d . 1 . . H H49A .7809(10) -.1476(10) .0211(8) .029(4) Uiso d . 1 . . H H49B .7456(12) -.2322(13) .0511(10) .049(5) Uiso d . 1 . . H H50A .6406(14) -.1707(16) -.0255(12) .072(6) Uiso d . 1 . . H H50B .6466(14) -.0844(15) .0165(11) .060(6) Uiso d . 1 . . H H50C .6171(13) -.1674(13) .0525(10) .052(5) Uiso d . 1 . . H H51A .7340(10) -.1701(11) .2200(8) .036(4) Uiso d . 1 . . H H51B .7033(11) -.2367(11) .1602(8) .035(4) Uiso d . 1 . . H H52A .877(2) -.222(2) .2272(15) .099(9) Uiso d . 1 . . H H52B .8413(15) -.2895(15) .1705(12) .066(6) Uiso d . 1 . . H H52C .8099(18) -.3034(19) .2434(15) .096(8) Uiso d . 1 . . H H53A 1.0210(15) .1948(16) .5771(13) .075(7) Uiso d . 1 . . H H53B .9587(12) .1527(11) .5224(9) .040(4) Uiso d . 1 . . H H54A 1.0658(13) .0523(13) .5020(10) .053(5) Uiso d . 1 . . H H54B 1.1320(18) .1158(17) .5609(14) .088(8) Uiso d . 1 . . H H54C 1.0600(17) .0624(18) .5882(14) .088(8) Uiso d . 1 . . H H55A 1.1402(14) .3082(15) .4639(12) .030(5) Uiso d P .711(6) . . H H55B 1.1430(12) .2984(11) .5675(10) .012(4) Uiso d P .711(6) . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 .0195(3) .0131(3) .0361(4) -.0005(2) -.0088(3) .0002(3) O2 .0462(6) .0375(5) .0211(3) .0110(4) .0003(4) -.0039(3) O3 .0225(3) .0227(3) .0205(3) .0043(3) .0029(3) -.0018(2) N1 .0279(5) .0162(4) .0337(5) -.0063(3) -.0041(4) .0022(3) N2 .0239(4) .0144(3) .0390(5) -.0031(3) -.0037(4) .0018(3) C1 .0167(4) .0155(4) .0258(4) -.0008(3) -.0016(3) -.0019(3) C2 .0199(4) .0162(4) .0293(5) -.0014(3) -.0038(4) .0003(3) C3 .0215(4) .0177(4) .0243(4) -.0035(3) .0019(4) -.0006(3) C4 .0205(4) .0224(4) .0298(5) -.0061(4) -.0009(4) -.0005(4) C5 .0175(4) .0233(5) .0305(5) -.0025(4) -.0025(4) .0001(4) C6 .0161(4) .0179(4) .0246(4) .0007(3) .0003(3) -.0011(3) C7 .0166(4) .0214(4) .0192(4) .0025(3) .0014(3) -.0014(3) C8 .0182(4) .0170(4) .0217(4) .0022(3) .0000(3) -.0013(3) C9 .0177(4) .0141(4) .0222(4) .0019(3) .0010(3) -.0009(3) C10 .0180(4) .0149(4) .0233(4) .0004(3) -.0004(3) -.0003(3) C11 .0207(4) .0152(4) .0248(4) -.0001(3) .0026(3) .0000(3) C12 .0260(5) .0162(4) .0302(5) .0022(4) -.0015(4) .0021(3) C13 .0238(5) .0184(4) .0270(4) .0036(4) -.0036(4) .0006(3) C14 .0256(5) .0184(4) .0239(4) .0042(4) -.0012(4) -.0039(3) C15 .0205(4) .0198(4) .0248(4) .0033(3) -.0009(4) -.0019(3) C16 .0219(5) .0231(5) .0365(6) .0042(4) -.0034(4) .0009(4) C17 .0209(5) .0307(6) .0489(7) .0064(4) .0033(5) .0037(5) C18 .0277(6) .0404(7) .0431(7) .0106(5) .0145(5) .0035(5) C19 .0256(5) .0374(6) .0306(5) .0074(5) .0075(4) .0013(4) C20 .0167(4) .0220(4) .0247(4) .0026(3) .0018(3) .0004(3) C21 .0332(6) .0207(4) .0257(4) -.0116(4) .0077(4) -.0011(3) C22 .0460(8) .0429(7) .0312(6) -.0211(6) .0127(6) -.0125(5) C23 .0315(6) .0172(4) .0410(6) -.0009(4) -.0043(5) .0023(4) C24 .0572(10) .0377(7) .0401(7) -.0096(7) -.0119(7) .0100(6) C25 .0218(5) .0197(4) .0280(5) -.0034(4) -.0004(4) -.0005(3) C26 .0273(6) .0430(8) .0541(8) .0016(5) .0099(6) -.0014(6) C27 .0301(6) .0155(4) .0390(6) -.0037(4) .0035(5) .0039(4) C28 .0354(7) .0204(5) .0458(7) -.0006(4) .0044(5) -.0025(4) O4 .0295(4) .0211(3) .0230(3) -.0047(3) -.0003(3) .0034(3) O5 .0226(4) .0237(4) .0415(4) .0052(3) -.0059(3) .0021(3) O6 .0178(3) .0206(3) .0306(4) .0027(3) .0029(3) .0015(3) N3 .0361(5) .0213(4) .0385(5) -.0098(4) .0144(4) -.0076(4) N4 .0614(9) .0431(7) .0269(5) -.0107(6) -.0080(5) -.0032(4) C29 .0185(4) .0185(4) .0236(4) .0004(3) .0035(3) .0009(3) C30 .0218(5) .0174(4) .0300(5) -.0013(3) .0073(4) .0016(3) C31 .0202(4) .0197(4) .0319(5) -.0026(3) .0101(4) -.0040(3) C32 .0250(5) .0247(5) .0266(5) -.0056(4) .0077(4) -.0043(4) C33 .0249(5) .0230(4) .0232(4) -.0036(4) .0059(4) -.0003(3) C34 .0185(4) .0177(4) .0233(4) -.0016(3) .0036(3) .0007(3) C35 .0165(4) .0169(4) .0247(4) .0005(3) .0021(3) .0022(3) C36 .0206(4) .0188(4) .0226(4) .0003(3) .0021(3) .0002(3) C37 .0192(4) .0189(4) .0239(4) .0012(3) .0028(3) -.0001(3) C38 .0242(5) .0255(5) .0235(4) .0031(4) .0019(4) .0014(3) C39 .0322(6) .0310(6) .0260(5) -.0002(5) -.0020(4) -.0037(4) C40 .0427(7) .0270(5) .0310(5) -.0081(5) -.0026(5) -.0034(4) C41 .0347(6) .0221(5) .0286(5) -.0065(4) .0003(4) .0001(4) C42 .0189(4) .0180(4) .0278(4) .0003(3) -.0028(4) -.0006(3) C43 .0184(4) .0176(4) .0240(4) -.0014(3) -.0030(3) .0028(3) C44 .0263(5) .0217(4) .0267(5) -.0045(4) -.0023(4) .0064(3) C45 .0246(5) .0287(5) .0284(5) -.0082(4) .0012(4) .0067(4) C46 .0167(4) .0307(5) .0271(5) -.0048(4) .0011(4) .0026(4) C47 .0159(4) .0241(4) .0243(4) -.0003(3) -.0010(3) .0028(3) C48 .0160(4) .0177(4) .0219(4) -.0016(3) -.0009(3) .0027(3) C49 .0439(7) .0306(6) .0427(7) -.0122(5) .0192(6) -.0157(5) C50 .0437(8) .0561(10) .0433(7) -.0201(7) .0108(7) -.0145(7) C51 .0320(6) .0201(5) .0502(7) -.0058(4) .0141(5) -.0011(4) C52 .0598(12) .0320(8) .0972(16) .0167(8) .0208(11) .0101(9) C53 .0493(9) .0596(10) .0243(5) -.0041(7) .0029(6) -.0060(5) C54 .0383(8) .0620(10) .0392(7) -.0109(7) -.0059(6) .0137(7) C55A .0304(11) .0596(14) .0295(9) -.0093(9) .0017(8) -.0153(8) C56A .0626(18) .070(2) .097(2) -.0186(14) .0332(16) -.0585(17) C55B .064(4) .039(3) .043(3) .008(3) -.023(3) -.014(2) C56B .032(4) .29(2) .119(9) -.031(7) .002(5) -.107(12) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 . 1.3674(12) yes O1 C9 . 1.3696(12) yes O2 C14 . 1.2038(13) yes O3 C14 . 1.3484(13) yes O3 C7 . 1.4972(12) yes N1 C3 . 1.3604(14) yes N1 C21 . 1.4494(14) yes N1 C23 . 1.4521(16) yes N2 C11 . 1.3623(13) yes N2 C25 . 1.4393(15) yes N2 C27 . 1.4553(14) yes C1 C2 . 1.3793(14) no C1 C6 . 1.3797(14) no C2 C3 . 1.3958(14) no C3 C4 . 1.4101(16) no C4 C5 . 1.3731(16) no C5 C6 . 1.3967(14) no C6 C7 . 1.4923(14) no C7 C8 . 1.4868(14) no C7 C20 . 1.4997(14) no C8 C9 . 1.3761(14) no C8 C13 . 1.3901(14) no C9 C10 . 1.3827(14) no C10 C11 . 1.3967(14) no C11 C12 . 1.4076(15) no C12 C13 . 1.3684(16) no C14 C15 . 1.4566(15) no C15 C20 . 1.3695(14) no C15 C16 . 1.3859(15) no C16 C17 . 1.3716(18) no C17 C18 . 1.382(2) no C18 C19 . 1.3839(18) no C19 C20 . 1.3878(15) no C21 C22 . 1.5069(16) no C23 C24 . 1.502(2) no C25 C26 . 1.5066(18) no C27 C28 . 1.5032(19) no O4 C37 . 1.3666(13) yes O4 C29 . 1.3698(13) yes O5 C42 . 1.2024(13) yes O6 C42 . 1.3474(13) yes O6 C35 . 1.4949(12) yes N3 C31 . 1.3641(14) yes N3 C51 . 1.4522(16) yes N3 C49 . 1.4528(17) yes N4 C39 . 1.3641(16) yes N4 C53 . 1.463(2) yes N4 C55A . 1.477(3) yes N4 C55B . 1.511(5) yes C29 C30 . 1.3821(14) no C29 C34 . 1.3826(13) no C30 C31 . 1.3976(16) no C31 C32 . 1.4081(16) no C32 C33 . 1.3675(15) no C33 C34 . 1.3899(15) no C34 C35 . 1.4839(14) no C35 C36 . 1.4877(14) no C35 C48 . 1.5037(14) no C36 C37 . 1.3832(14) no C36 C41 . 1.3889(15) no C37 C38 . 1.3807(15) no C38 C39 . 1.3943(17) no C39 C40 . 1.4069(18) no C40 C41 . 1.3683(17) no C42 C43 . 1.4660(15) no C43 C48 . 1.3761(14) no C43 C44 . 1.3833(15) no C44 C45 . 1.3757(17) no C45 C46 . 1.3935(17) no C46 C47 . 1.3837(15) no C47 C48 . 1.3781(14) no C49 C50 . 1.504(3) no C51 C52 . 1.507(2) no C53 C54 . 1.500(3) no C55A C56B . .789(12) no C55A C55B . 1.009(7) no C55A C56A . 1.495(4) no C56A C55B . .948(6) no C56A C56B . 1.380(13) no C55B C56B . 1.419(12) no C2 H2 . .959(18) no C4 H4 . .958(16) no C5 H5 . 1.004(18) no C10 H10 . .982(16) no C12 H12 . .956(17) no C13 H13 . .966(17) no C16 H16 . .904(15) no C17 H17 . .97(2) no C18 H18 . .976(16) no C19 H19 . .992(15) no C21 H21A . .982(15) no C21 H21B . .953(18) no C22 H22B . 1.01(2) no C22 H22C . .98(2) no C22 H22A . .958(19) no C23 H23A . .981(17) no C23 H23B . .959(19) no C24 H24A . 1.01(3) no C24 H24B . .99(2) no C24 H24C . 1.00(2) no C25 H25A . .982(15) no C25 H25B . .992(15) no C26 H26A . .98(2) no C26 H26B . .98(2) no C26 H26C . 1.03(2) no C27 H27B . .996(15) no C27 H27A . .976(15) no C28 H28A . .93(2) no C28 H28B . .95(2) no C28 H28C . 1.000(17) no C30 H30 . .922(17) no C32 H32 . .984(15) no C33 H33 . .988(15) no C40 H40 . .966(19) no C41 H41 . .932(18) no C44 H44 . .939(17) no C45 H45 . .973(16) no C46 H46 . .947(14) no C47 H47 . .980(14) no C49 H49A . .973(16) no C49 H49B . .96(2) no C50 H50A . .96(2) no C50 H50B . .98(2) no C50 H50C . .96(2) no C51 H51A . 1.002(16) no C51 H51B . .983(17) no C52 H52A . 1.05(3) no C52 H52B . .91(2) no C52 H52C . 1.03(3) no C53 H53A . .92(2) no C53 H53B . .971(19) no C54 H54A . 1.048(19) no C54 H54B . 1.01(3) no C54 H54C . .99(3) no C55A H55A . .98(2) no C55A H55B . 1.306(19) no