data_LALE2 #-----(C29 H34 N O4) (B F4) ----------------------- Compound 2g -------------- _audit_creation_date '2003-03-21' _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record '2003-03-28' _audit_conform_dict_name 'cif_core.dic' _audit_conform_dict_version '2.0.1' #---------------------------------------------------------------------------- _publ_requested_journal 'Organic Letters' _publ_contact_author ; Dr Gerald Bernardinelli Laboratoire de Cristallographie Universite de Geneve 24, quai E. Ansermet CH - 1211 Geneve 4 Switzerland ; _publ_contact_author_email gerald.bernardinelli@cryst.unige.ch _publ_contact_author_phone '(+[41] 22) 702 62 02' _publ_contact_author_fax '(+[41] 22) 781 21 92' loop_ _publ_author_name _publ_author_address 'Benoit Laleu' ; Departement de chimie organique Universite de Geneve CH - 1212 Geneve 4 Switzerland ; 'Christelle Herse' ; Departement de chimie organique Universite de Geneve CH - 1212 Geneve 4 Switzerland ; 'Bo W. Laursen' ; Nano-Science Center Department of Chemistry Universitatesparken 5 DK-2100 Copenhagen Denmark ; 'Gerald Bernardinelli' ; Laboratoire de Cristallographie Universite de Geneve 24, quai E. Ansermet CH - 1211 Geneve 4 Switzerland ; 'Jerome, Lacour' ; Departement de chimie organique Universite de Geneve CH - 1212 Geneve 4 Switzerland ; _publ_section_title ; Chiral Acridinium Cations: Twisted Aromatics by Virtue of Asymmetry ; _chemical_name_systematic ; 9-(2,6-Dimethoxy-phenyl)-1,8-dimethoxy-10-(1,2,2-trimethyl-propyl)- 9,10-dihydro-acridinium tetrafluoroborate salt ; _chemical_formula_moiety '(C29 H34 N O4) (B F4)' _chemical_formula_sum 'C29 H34 B F4 N O4' _chemical_formula_weight 547.5 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,1/2+y,-z _cell_length_a 12.1452(9) _cell_length_b 18.5478(9) _cell_length_c 12.4433(9) _cell_angle_alpha 90.00000 _cell_angle_beta 95.324(9) _cell_angle_gamma 90.00000 _cell_volume 2791.0(4) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.303 _exptl_crystal_density_meas not_measured _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 7998 _cell_measurement_theta_min 3.6 _cell_measurement_theta_max 26.0 _cell_measurement_temperature 180 _exptl_absorpt_coefficient_mu 0.10 _exptl_crystal_description plate _exptl_crystal_size_max .33 _exptl_crystal_size_mid .24 _exptl_crystal_size_min .046 _exptl_crystal_colour 'violet' _diffrn_measurement_device_type 'Stoe Ipds' _diffrn_measurement_method \f _diffrn_detector_area_resol_mean 6 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'XRED; Stoe & Cie, 1999' _exptl_absorpt_correction_T_min .9733 _exptl_absorpt_correction_T_max .9952 _diffrn_reflns_number 35237 _reflns_number_total 10855 _reflns_number_gt 4502 _reflns_threshold_expression 'refl observed if Fo > 4.0 \s(Fo)' _diffrn_reflns_theta_max 25.99 _diffrn_reflns_av_R_equivalents .093 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .038 _refine_ls_wR_factor_ref .037 _refine_ls_goodness_of_fit_ref 1.498 _refine_ls_number_reflns 4502 _refine_ls_number_parameters 718 _refine_ls_weighting_scheme calc _refine_ls_weighting_details '\w=1/[\s^2^(Fo)+0.0002(Fo^2^)]' _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .004 _refine_diff_density_max .47 _refine_diff_density_min -.355 _refine_ls_extinction_method none _refine_ls_extinction_coef .00000 _refine_ls_abs_structure_details Flack_xabs_not_refined _refine_special_details ; The flack parameter was fixed to 0.0 Disorder: One of the BF4 (c) is desordered on two distinct positions for the F atoms with the boron in common (population parameters 0.80/0.20). The minor anion (c') was refined with restraints on bond lengths and bond angles. ; _computing_data_collection 'EXPOSE (Stoe & Cie, 1999)' _computing_cell_refinement 'CELL (Stoe & Cie, 1999)' _computing_data_reduction 'XRED (Stoe & Cie, 1999)' _computing_structure_solution 'SIR97' _computing_structure_refinement xtal_CRYLSQ _computing_molecular_graphics xtal_gx3 _computing_publication_material xtal_CIFIO loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .002 .002 H Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 0 0 N Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .004 .003 O Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .008 .006 B Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 0 .001 F Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .014 .01 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type O1a .8195(7) .49903 .3666(6) .048(6) 1.00000 Uani O2a 1.0018(8) .2617(7) .3134(6) .056(6) 1.00000 Uani O3a 1.0145(7) .4113(7) .4217(6) .046(5) 1.00000 Uani O4a .6949(7) .3061(7) .2538(6) .050(6) 1.00000 Uani N1a .8610(7) .4071(7) .0123(7) .033(6) 1.00000 Uani C1a .8402(9) .4639(8) .0799(8) .027(7) 1.00000 Uani C2a .8139(10) .5322(9) .0366(9) .036(7) 1.00000 Uani C3a .7905(9) .5875(8) .1046(10) .038(8) 1.00000 Uani C4a .7897(9) .5759(9) .2131(10) .040(8) 1.00000 Uani C5a .8155(9) .5124(9) .2594(9) .034(8) 1.00000 Uani C6a .8457(9) .4522(8) .1929(8) .030(7) 1.00000 Uani C7a .8778(9) .3827(9) .2356(9) .035(7) 1.00000 Uani C8a .9306(9) .3348(8) .1666(9) .033(7) 1.00000 Uani C9a .9908(9) .2724(8) .2041(9) .036(7) 1.00000 Uani C10a 1.0406(9) .2286(9) .1362(10) .040(8) 1.00000 Uani C11a 1.0304(8) .2435(8) .0246(9) .036(7) 1.00000 Uani C12a .9730(9) .3021(8) -.0163(9) .037(7) 1.00000 Uani C13a .9212(8) .3485(8) .0524(8) .029(7) 1.00000 Uani C14a .7989(9) .4060(8) -.1005(8) .033(6) 1.00000 Uani C15a .8679(8) .4047(8) -.1967(9) .045(7) 1.00000 Uani C16a .7008(9) .3538(8) -.1075(10) .042(7) 1.00000 Uani C17a .6293(9) .3683(10) -.0144(9) .072(9) 1.00000 Uani C18a .6294(10) .3687(9) -.2134(9) .049(8) 1.00000 Uani C19a .7312(10) .2733(9) -.1071(12) .077(9) 1.00000 Uani C20a .8526(10) .3583(8) .3438(9) .035(7) 1.00000 Uani C21a .9225(10) .3720(8) .4371(9) .036(7) 1.00000 Uani C22a .9016(10) .3424(9) .5362(9) .041(7) 1.00000 Uani C23a .8079(12) .3000(9) .5390(10) .053(9) 1.00000 Uani C24a .7360(10) .2885(9) .4485(10) .048(8) 1.00000 Uani C25a .7593(9) .3166(9) .3522(9) .037(7) 1.00000 Uani C26a .7996(11) .5585(9) .4359(11) .057(9) 1.00000 Uani C27a 1.0569(10) .1998(9) .3581(9) .052(8) 1.00000 Uani C28a 1.0808(13) .4375(10) .5143(11) .070(10) 1.00000 Uani C29a .5906(11) .2726(11) .2572(11) .088(11) 1.00000 Uani O1b .5051(7) .6387(7) .3398(7) .057(6) 1.00000 Uani O2b .3312(8) .3969(5) .3715(6) .053(6) 1.00000 Uani O3b .5306(7) .4871(7) .4340(6) .048(6) 1.00000 Uani O4b .2018(7) .5841(7) .2751(7) .063(6) 1.00000 Uani N1b .3780(8) .5025(7) .0252(7) .037(6) 1.00000 Uani C1b .4382(9) .5597(8) .0736(9) .035(7) 1.00000 Uani C2b .4908(10) .6090(8) .0081(9) .039(7) 1.00000 Uani C3b .5430(9) .6666(9) .0568(10) .045(8) 1.00000 Uani C4b .5459(9) .6819(8) .1661(10) .039(7) 1.00000 Uani C5b .4982(10) .6339(8) .2310(9) .039(8) 1.00000 Uani C6b .4429(9) .5685(8) .1881(9) .032(7) 1.00000 Uani C7b .3938(9) .5168(8) .2501(9) .033(7) 1.00000 Uani C8b .3592(9) .4511(8) .2034(9) .031(7) 1.00000 Uani C9b .3244(9) .3899(9) .2626(10) .039(8) 1.00000 Uani C10b .2919(10) .3255(9) .2127(10) .040(8) 1.00000 Uani C11b .2929(9) .3212(8) .0985(10) .041(8) 1.00000 Uani C12b .3215(10) .3778(9) .0385(10) .041(8) 1.00000 Uani C13b .3548(9) .4430(8) .0874(9) .033(7) 1.00000 Uani C14b .3191(9) .5147(8) -.0853(9) .043(8) 1.00000 Uani C15b .3428(9) .4606(8) -.1735(9) .052(7) 1.00000 Uani C16b .1942(10) .5338(8) -.0770(9) .044(8) 1.00000 Uani C17b .1896(9) .6013(8) -.0096(11) .064(8) 1.00000 Uani C18b .1460(10) .5505(9) -.1917(10) .057(9) 1.00000 Uani C19b .1251(8) .4744(9) -.0330(9) .053(8) 1.00000 Uani C20b .3656(10) .5378(8) .3620(10) .035(7) 1.00000 Uani C21b .4359(10) .5227(9) .4536(10) .044(8) 1.00000 Uani C22b .4111(13) .5470(9) .5532(10) .058(9) 1.00000 Uani C23b .3128(14) .5859(10) .5577(12) .065(10) 1.00000 Uani C24b .2424(12) .6000(10) .4698(13) .063(10) 1.00000 Uani C25b .2674(11) .5745(9) .3707(11) .050(9) 1.00000 Uani C26b .5542(11) .7013(9) .3902(10) .055(8) 1.00000 Uani C27b .3009(13) .3366(10) .4350(10) .068(10) 1.00000 Uani C28b .5910(12) .4559(10) .5247(11) .066(10) 1.00000 Uani C29b .0926(13) .6078(12) .2813(13) .096(12) 1.00000 Uani B1c .8381(12) .7821(10) .2557(11) .052(10) 1.00000 Uani F1c .8773(11) .8506(7) .2528(9) .056(6) .80000 Uani F2c .7682(11) .7677(9) .1631(9) .062(7) .80000 Uani F3c .8083(11) .7573(9) .3458(8) .097(8) .80000 Uani F4c .9377(7) .7398(7) .2377(7) .079(7) .80000 Uani F1c' .912(3) .8353(17) .245(4) .06(3) .20000 Uiso F2c' .801(3) .756(3) .157(3) .048(18) .20000 Uiso F3c' .7475(19) .8097(17) .306(2) .050(8) .20000 Uiso F4c' .886(3) .7286(16) .316(3) .077(12) .20000 Uiso B1d .6730(14) .6119(11) -.2383(12) .050(10) 1.00000 Uani F1d .5944(10) .5654(8) -.2236(7) .127(8) 1.00000 Uani F2d .7707(10) .5701(7) -.2503(9) .139(9) 1.00000 Uani F3d .7066(8) .6526(7) -.1514(7) .086(6) 1.00000 Uani F4d .6602(8) .6506(7) -.3309(7) .103(7) 1.00000 Uani H2a .81200 .54092 -.04112 .05000 1.00000 Uiso H3a .77415 .63585 .07527 .05000 1.00000 Uiso H4a .76994 .61613 .25869 .05000 1.00000 Uiso H10a 1.08332 .18691 .16394 .05000 1.00000 Uiso H11a 1.06565 .21187 -.02477 .05000 1.00000 Uiso H13a .96742 .31200 -.09397 .05000 1.00000 Uiso H14a .76804 .45488 -.10892 .05000 1.00000 Uiso H151a .91500 .44764 -.19231 .05000 1.00000 Uiso H152a .91427 .36138 -.19001 .05000 1.00000 Uiso H153a .82806 .40396 -.26909 .05000 1.00000 Uiso H171a .67390 .36141 .05435 .05000 1.00000 Uiso H172a .60184 .41815 -.01912 .05000 1.00000 Uiso H173a .56637 .33509 -.01918 .05000 1.00000 Uiso H181a .60252 .41869 -.21429 .05000 1.00000 Uiso H182a .67310 .36120 -.27490 .05000 1.00000 Uiso H183a .56651 .33550 -.21818 .05000 1.00000 Uiso H191a .77378 .26430 -.16896 .05000 1.00000 Uiso H192a .77729 .26334 -.04009 .05000 1.00000 Uiso H193a .66834 .24014 -.11186 .05000 1.00000 Uiso H22a .95095 .35187 .60161 .05000 1.00000 Uiso H23a .79252 .27727 .60708 .05000 1.00000 Uiso H24a .66805 .26119 .45361 .05000 1.00000 Uiso H261a .85684 .59512 .43085 .05000 1.00000 Uiso H262a .72662 .57956 .41345 .05000 1.00000 Uiso H263a .80091 .54149 .51051 .05000 1.00000 Uiso H271a 1.01820 .15649 .33035 .05000 1.00000 Uiso H272a 1.13326 .19907 .33721 .05000 1.00000 Uiso H273a 1.05836 .20116 .43647 .05000 1.00000 Uiso H281a 1.03479 .46476 .56003 .05000 1.00000 Uiso H282a 1.11456 .39647 .55494 .05000 1.00000 Uiso H283a 1.13902 .46853 .49106 .05000 1.00000 Uiso H291a .60195 .22167 .27907 .05000 1.00000 Uiso H292a .54875 .29721 .30848 .05000 1.00000 Uiso H293a .55074 .27416 .18522 .05000 1.00000 Uiso H2b .48956 .60209 -.06985 .05000 1.00000 Uiso H3b .58111 .70040 .01160 .05000 1.00000 Uiso H4b .58155 .72568 .19643 .05000 1.00000 Uiso H10b .26884 .28464 .25466 .05000 1.00000 Uiso H11b .27215 .27568 .06247 .05000 1.00000 Uiso H13b .31919 .37364 -.04034 .05000 1.00000 Uiso H14b .35293 .55752 -.11416 .05000 1.00000 Uiso H151b .42247 .46256 -.18087 .05000 1.00000 Uiso H152b .32267 .41284 -.14941 .05000 1.00000 Uiso H153b .30436 .46875 -.24536 .05000 1.00000 Uiso H171b .22648 .59328 .06278 .05000 1.00000 Uiso H172b .22629 .64138 -.04401 .05000 1.00000 Uiso H173b .11167 .61380 -.00435 .05000 1.00000 Uiso H181b .18482 .59163 -.22109 .05000 1.00000 Uiso H182b .15208 .50859 -.23837 .05000 1.00000 Uiso H183b .06811 .56288 -.18671 .05000 1.00000 Uiso H191b .12767 .43281 -.08081 .05000 1.00000 Uiso H192b .15791 .46215 .03925 .05000 1.00000 Uiso H193b .04706 .48683 -.02801 .05000 1.00000 Uiso H22b .46024 .53755 .61890 .05000 1.00000 Uiso H23b .29376 .60387 .62751 .05000 1.00000 Uiso H24b .17462 .62810 .47594 .05000 1.00000 Uiso H261b .63081 .70572 .37236 .05000 1.00000 Uiso H262b .51214 .74384 .36503 .05000 1.00000 Uiso H263b .55318 .69690 .46876 .05000 1.00000 Uiso H271b .22000 .33114 .42799 .05000 1.00000 Uiso H272b .33507 .29243 .40908 .05000 1.00000 Uiso H273b .32750 .34459 .51103 .05000 1.00000 Uiso H281b .61227 .49382 .57770 .05000 1.00000 Uiso H282b .54512 .42042 .55703 .05000 1.00000 Uiso H283b .65725 .43292 .50245 .05000 1.00000 Uiso H291b .05819 .57892 .33564 .05000 1.00000 Uiso H292b .09281 .65836 .30245 .05000 1.00000 Uiso H293b .05016 .60185 .21114 .05000 1.00000 Uiso 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 O1a .066(6) .046(6) .031(5) .010(5) .004(4) -.005(5) O2a .080(6) .052(7) .035(5) .037(5) .001(5) .004(5) O3a .048(5) .057(6) .031(5) -.008(5) -.008(4) -.000(5) O4a .048(5) .055(7) .047(5) -.011(5) -.002(4) .002(5) N1a .029(5) .033(7) .036(6) -.002(5) .001(4) .010(5) C1a .027(6) .030(9) .025(6) .001(6) .002(5) -.010(6) C2a .034(7) .039(9) .034(7) .000(6) -.005(5) .009(7) C3a .035(7) .027(9) .050(8) .003(6) .001(6) -.004(7) C4a .038(7) .042(10) .041(8) .003(7) .004(6) -.008(7) C5a .039(7) .030(9) .033(7) -.002(6) -.003(6) .007(7) C6a .027(6) .035(9) .029(7) -.001(6) .003(5) -.003(6) C7a .020(6) .050(10) .034(7) -.001(6) -.003(5) .001(7) C8a .038(7) .028(9) .031(7) .001(6) .002(5) .004(6) C9a .035(7) .042(9) .030(7) -.004(6) .004(5) .007(6) C10a .028(7) .042(9) .050(8) .011(6) .001(6) .003(7) C11a .026(6) .043(9) .040(7) .006(6) .010(5) -.010(7) C12a .032(6) .039(8) .038(7) .003(6) .002(5) .005(7) C13a .027(6) .031(8) .031(6) -.001(6) .004(5) -.004(6) C14a .034(6) .042(8) .024(6) .004(6) .001(5) .001(6) C15a .035(6) .052(9) .049(7) -.002(6) .006(5) .010(7) C16a .028(6) .044(9) .053(8) .001(6) -.008(5) .008(7) C17a .033(6) .137(15) .047(7) -.021(8) .001(6) .023(9) C18a .043(7) .065(10) .038(7) .009(7) -.006(6) .002(7) C19a .047(7) .057(10) .122(12) -.022(7) -.025(8) .017(9) C20a .040(7) .034(8) .028(7) .007(6) -.002(5) .004(6) C21a .039(7) .032(8) .037(7) .003(6) .002(6) -.003(6) C22a .050(8) .050(9) .023(7) .009(7) .007(6) .007(6) C23a .074(10) .050(10) .036(8) .018(8) .018(7) .017(7) C24a .049(8) .053(10) .045(8) -.007(7) .017(7) .013(7) C25a .033(7) .040(8) .039(8) .001(6) .003(6) .003(6) C26a .062(9) .057(11) .051(8) .001(7) .005(7) -.021(8) C27a .054(8) .055(10) .046(8) .010(7) -.009(6) .010(7) C28a .095(11) .062(12) .049(8) -.020(9) -.014(8) .003(8) C29a .055(9) .133(16) .074(10) -.031(9) -.012(7) .048(10) O1b .062(6) .055(7) .053(6) -.019(5) -.002(5) -.006(5) O2b .085(7) .042(6) .032(5) -.017(5) .003(5) .009(5) O3b .050(6) .052(7) .040(5) .005(5) -.004(4) .007(5) O4b .034(5) .085(8) .071(6) .018(5) .004(5) .017(6) N1b .036(6) .042(8) .032(5) -.006(5) .003(5) .009(6) C1b .024(6) .039(9) .041(8) .003(6) -.002(6) .002(6) C2b .031(6) .046(9) .041(7) -.009(6) .007(5) .019(7) C3b .033(7) .042(9) .058(9) -.008(6) -.001(6) .019(7) C4b .031(6) .025(8) .059(8) -.001(6) -.002(6) .012(7) C5b .039(7) .037(9) .041(8) -.007(6) -.002(6) .007(7) C6b .036(6) .028(8) .032(7) -.000(6) .001(5) .008(6) C7b .027(6) .030(9) .040(7) .000(6) -.006(6) .011(7) C8b .026(6) .033(9) .034(7) -.005(6) -.000(5) .006(6) C9b .033(7) .040(10) .043(8) -.008(6) -.003(6) .005(7) C10b .041(8) .029(9) .049(8) -.004(7) .004(6) .004(7) C11b .034(7) .033(9) .057(9) .005(6) .003(6) -.012(7) C12b .040(7) .032(9) .051(8) -.003(6) .010(6) .009(7) C13b .025(6) .038(10) .038(7) .001(6) .008(5) .003(7) C14b .040(7) .043(9) .044(8) .005(6) -.004(6) .012(6) C15b .052(7) .055(9) .049(7) .009(7) .013(6) .009(7) C16b .045(8) .043(9) .043(7) .002(6) -.002(6) -.005(7) C17b .049(7) .054(9) .085(10) .015(7) -.011(7) -.002(8) C18b .046(8) .068(11) .055(8) .017(7) -.007(7) .012(8) C19b .030(6) .086(11) .044(7) .012(6) .003(5) -.004(7) C20b .039(7) .024(8) .045(8) -.009(6) .011(6) .003(6) C21b .045(8) .042(9) .046(8) -.008(7) .002(7) .009(7) C22b .083(11) .051(10) .039(9) -.014(8) .005(7) -.000(7) C23b .085(11) .063(11) .055(9) -.011(9) .041(9) -.011(8) C24b .057(9) .067(11) .068(10) -.009(8) .023(8) -.004(9) C25b .048(8) .051(10) .053(9) -.010(7) .015(7) .002(8) C26b .069(9) .050(10) .046(8) -.014(7) -.003(6) -.000(7) C27b .116(13) .051(12) .039(8) -.030(9) .019(8) .000(7) C28b .063(9) .079(12) .054(9) .005(8) -.005(7) .013(8) C29b .056(9) .139(16) .093(12) .018(9) .009(8) .028(11) B1c .071(11) .042(11) .042(10) -.010(9) .002(9) .003(8) F1c .070(7) .031(6) .064(7) -.019(6) -.014(6) .002(5) F2c .049(7) .062(9) .072(8) -.021(6) -.013(5) -.004(5) F3c .124(9) .126(11) .047(6) -.053(8) .037(6) .006(7) F4c .077(6) .083(8) .078(7) .034(6) .013(5) .011(6) B1d .068(11) .055(12) .027(8) -.016(9) .010(7) .002(8) F1d .173(10) .149(11) .062(6) -.115(9) .021(6) -.015(6) F2d .168(10) .117(9) .141(9) .058(8) .053(8) .035(8) F3d .128(7) .063(7) .064(5) -.035(6) -.002(5) -.013(5) F4d .122(8) .114(9) .069(6) -.033(7) -.014(5) .038(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance O1a C5a . . 1.354(13) O1a C26a . . 1.434(16) O2a C9a . . 1.368(13) O2a C27a . . 1.416(19) O3a C21a . . 1.362(16) O3a C28a . . 1.428(16) O4a C25a . . 1.404(13) O4a C29a . . 1.416(18) N1a C1a . . 1.385(17) N1a C13a . . 1.377(17) N1a C14a . . 1.531(12) C1a C2a . . 1.40(2) C1a C6a . . 1.418(14) C2a C3a . . 1.38(2) C3a C4a . . 1.368(18) C4a C5a . . 1.34(3) C5a C6a . . 1.456(19) C6a C7a . . 1.43(3) C7a C8a . . 1.429(18) C7a C20a . . 1.479(16) C8a C9a . . 1.425(19) C8a C13a . . 1.438(15) C9a C10a . . 1.354(18) C10a C11a . . 1.410(16) C11a C12a . . 1.364(19) C12a C13a . . 1.403(17) C14a C15a . . 1.524(15) C14a C16a . . 1.531(17) C16a C17a . . 1.535(17) C16a C18a . . 1.534(16) C16a C19a . . 1.54(3) C20a C21a . . 1.396(15) C20a C25a . . 1.385(18) C21a C22a . . 1.393(17) C22a C23a . . 1.39(2) C23a C24a . . 1.376(17) C24a C25a . . 1.360(18) O1b C5b . . 1.351(14) O1b C26b . . 1.424(19) O2b C9b . . 1.356(14) O2b C27b . . 1.436(18) O3b C21b . . 1.368(16) O3b C28b . . 1.412(16) O4b C25b . . 1.380(15) O4b C29b . . 1.406(18) N1b C1b . . 1.393(17) N1b C13b . . 1.391(18) N1b C14b . . 1.508(14) C1b C2b . . 1.416(18) C1b C6b . . 1.429(16) C2b C3b . . 1.36(2) C3b C4b . . 1.386(18) C4b C5b . . 1.367(19) C5b C6b . . 1.463(19) C6b C7b . . 1.398(18) C7b C8b . . 1.40(2) C7b C20b . . 1.516(17) C8b C9b . . 1.44(2) C8b C13b . . 1.446(15) C9b C10b . . 1.39(2) C10b C11b . . 1.425(17) C11b C12b . . 1.35(2) C12b C13b . . 1.40(2) C14b C15b . . 1.533(18) C14b C16b . . 1.571(16) C16b C17b . . 1.51(2) C16b C18b . . 1.522(17) C16b C19b . . 1.518(19) C20b C21b . . 1.387(17) C20b C25b . . 1.387(19) C21b C22b . . 1.378(19) C22b C23b . . 1.40(3) C23b C24b . . 1.35(3) C24b C25b . . 1.38(3) B1c F1c . . 1.36(3) B1c F2c . . 1.391(17) B1c F3c . . 1.294(18) B1c F4c . . 1.476(18) B1c F1c' . . 1.35(4) B1c F2c' . . 1.36(4) B1c F3c' . . 1.41(3) B1c F4c' . . 1.34(4) B1d F1d . . 1.31(3) B1d F2d . . 1.44(3) B1d F3d . . 1.350(19) B1d F4d . . 1.354(19) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle C5a O1a C26a . . . 117.3(9) C9a O2a C27a . . . 120.4(11) C21a O3a C28a . . . 118.6(10) C25a O4a C29a . . . 117.5(9) C1a N1a C13a . . . 120.0(9) C1a N1a C14a . . . 117.7(10) C13a N1a C14a . . . 121.4(11) N1a C1a C2a . . . 120.1(10) N1a C1a C6a . . . 119.5(12) C2a C1a C6a . . . 120.4(12) C1a C2a C3a . . . 119.4(11) C2a C3a C4a . . . 120.6(14) C3a C4a C5a . . . 122.8(14) O1a C5a C4a . . . 124.9(12) O1a C5a C6a . . . 115.6(11) C4a C5a C6a . . . 119.5(11) C1a C6a C5a . . . 117.1(12) C1a C6a C7a . . . 119.4(12) C5a C6a C7a . . . 123.6(10) C6a C7a C8a . . . 117.3(10) C6a C7a C20a . . . 122.7(12) C8a C7a C20a . . . 119.9(13) C7a C8a C9a . . . 123.7(10) C7a C8a C13a . . . 119.0(11) C9a C8a C13a . . . 117.3(11) O2a C9a C8a . . . 116.3(11) O2a C9a C10a . . . 121.7(12) C8a C9a C10a . . . 121.9(11) C9a C10a C11a . . . 119.6(13) C10a C11a C12a . . . 121.2(12) C11a C12a C13a . . . 120.3(10) N1a C13a C8a . . . 119.3(11) N1a C13a C12a . . . 121.1(10) C8a C13a C12a . . . 119.6(11) N1a C14a C15a . . . 117.4(8) N1a C14a C16a . . . 112.1(10) C15a C14a C16a . . . 115.3(10) C14a C16a C17a . . . 109.7(11) C14a C16a C18a . . . 108.0(11) C14a C16a C19a . . . 115.3(10) C17a C16a C18a . . . 107.6(9) C17a C16a C19a . . . 108.7(12) C18a C16a C19a . . . 107.2(11) C7a C20a C21a . . . 122.7(11) C7a C20a C25a . . . 118.7(10) C21a C20a C25a . . . 118.5(11) O3a C21a C20a . . . 115.1(10) O3a C21a C22a . . . 123.6(10) C20a C21a C22a . . . 121.2(12) C21a C22a C23a . . . 117.6(10) C22a C23a C24a . . . 121.8(12) C23a C24a C25a . . . 119.6(13) O4a C25a C20a . . . 113.9(10) O4a C25a C24a . . . 124.8(11) C20a C25a C24a . . . 121.3(10) C5b O1b C26b . . . 118.7(11) C9b O2b C27b . . . 118.7(11) C21b O3b C28b . . . 116.1(10) C25b O4b C29b . . . 117.6(11) C1b N1b C13b . . . 119.2(9) C1b N1b C14b . . . 117.8(11) C13b N1b C14b . . . 121.5(10) N1b C1b C2b . . . 119.3(10) N1b C1b C6b . . . 119.3(11) C2b C1b C6b . . . 121.4(12) C1b C2b C3b . . . 118.0(11) C2b C3b C4b . . . 124.6(13) C3b C4b C5b . . . 118.2(13) O1b C5b C4b . . . 123.9(12) O1b C5b C6b . . . 113.8(11) C4b C5b C6b . . . 122.0(11) C1b C6b C5b . . . 115.6(11) C1b C6b C7b . . . 119.5(12) C5b C6b C7b . . . 124.9(11) C6b C7b C8b . . . 119.7(11) C6b C7b C20b . . . 118.4(13) C8b C7b C20b . . . 121.4(11) C7b C8b C9b . . . 124.5(10) C7b C8b C13b . . . 119.1(12) C9b C8b C13b . . . 116.4(12) O2b C9b C8b . . . 116.3(12) O2b C9b C10b . . . 121.2(12) C8b C9b C10b . . . 122.4(11) C9b C10b C11b . . . 117.8(13) C10b C11b C12b . . . 122.2(13) C11b C12b C13b . . . 120.7(11) N1b C13b C8b . . . 118.8(12) N1b C13b C12b . . . 120.6(10) C8b C13b C12b . . . 120.5(12) N1b C14b C15b . . . 116.7(11) N1b C14b C16b . . . 110.7(9) C15b C14b C16b . . . 116.2(10) C14b C16b C17b . . . 108.0(10) C14b C16b C18b . . . 105.9(10) C14b C16b C19b . . . 115.4(12) C17b C16b C18b . . . 108.8(12) C17b C16b C19b . . . 110.6(10) C18b C16b C19b . . . 108.0(10) C7b C20b C21b . . . 121.9(11) C7b C20b C25b . . . 117.9(10) C21b C20b C25b . . . 120.2(12) O3b C21b C20b . . . 114.5(11) O3b C21b C22b . . . 125.1(11) C20b C21b C22b . . . 120.3(13) C21b C22b C23b . . . 117.5(12) C22b C23b C24b . . . 123.0(14) C23b C24b C25b . . . 118.9(14) O4b C25b C20b . . . 115.3(12) O4b C25b C24b . . . 124.7(13) C20b C25b C24b . . . 120.0(12) F1c B1c F2c . . . 110.2(13) F1c B1c F3c . . . 118.8(14) F1c B1c F4c . . . 101.4(12) F2c B1c F3c . . . 116.8(14) F2c B1c F4c . . . 102.6(12) F3c B1c F4c . . . 104.0(13) F1c' B1c F2c' . . . 110(3) F1c' B1c F3c' . . . 109(3) F1c' B1c F4c' . . . 110(3) F2c' B1c F3c' . . . 109(2) F2c' B1c F4c' . . . 109(3) F3c' B1c F4c' . . . 109(2) F1d B1d F2d . . . 106.1(15) F1d B1d F3d . . . 115.2(13) F1d B1d F4d . . . 116.0(13) F2d B1d F3d . . . 101.2(12) F2d B1d F4d . . . 103.2(12) F3d B1d F4d . . . 112.8(16) loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion C26a O1a C5a C4a . . . . -3.2(16) C26a O1a C5a C6a . . . . 174.8(10) C27a O2a C9a C8a . . . . 177.7(11) C27a O2a C9a C10a . . . . -6.4(18) C28a O3a C21a C20a . . . . 170.1(13) C28a O3a C21a C22a . . . . -15(3) C29a O4a C25a C20a . . . . -171.5(14) C29a O4a C25a C24a . . . . 9(3) C13a N1a C1a C2a . . . . 158.3(11) C13a N1a C1a C6a . . . . -21.7(15) C14a N1a C1a C2a . . . . -32.2(15) C14a N1a C1a C6a . . . . 147.7(10) C1a N1a C13a C8a . . . . 20.4(16) C1a N1a C13a C12a . . . . -159.7(11) C14a N1a C13a C8a . . . . -148.7(10) C14a N1a C13a C12a . . . . 31.2(16) C1a N1a C14a C15a . . . . 122.2(13) C1a N1a C14a C16a . . . . -100.9(13) C13a N1a C14a C15a . . . . -68.4(16) C13a N1a C14a C16a . . . . 68.4(13) N1a C1a C2a C3a . . . . 178.3(10) C6a C1a C2a C3a . . . . -1.7(16) N1a C1a C6a C5a . . . . -175.8(10) N1a C1a C6a C7a . . . . 2.9(15) C2a C1a C6a C5a . . . . 4.1(16) C2a C1a C6a C7a . . . . -177.1(10) C1a C2a C3a C4a . . . . -1.9(17) C2a C3a C4a C5a . . . . 2.9(18) C3a C4a C5a O1a . . . . 177.7(11) C3a C4a C5a C6a . . . . -.2(18) O1a C5a C6a C1a . . . . 178.7(10) O1a C5a C6a C7a . . . . .0(16) C4a C5a C6a C1a . . . . -3.2(16) C4a C5a C6a C7a . . . . 178.1(11) C1a C6a C7a C8a . . . . 16.3(15) C1a C6a C7a C20a . . . . -160.1(11) C5a C6a C7a C8a . . . . -165.1(11) C5a C6a C7a C20a . . . . 18.5(17) C6a C7a C8a C9a . . . . 164.0(11) C6a C7a C8a C13a . . . . -17.5(16) C20a C7a C8a C9a . . . . -19.5(17) C20a C7a C8a C13a . . . . 159.0(11) C6a C7a C20a C21a . . . . -88.1(16) C6a C7a C20a C25a . . . . 95.8(16) C8a C7a C20a C21a . . . . 95.6(17) C8a C7a C20a C25a . . . . -80.5(15) C7a C8a C9a O2a . . . . -3.5(18) C7a C8a C9a C10a . . . . -179.4(12) C13a C8a C9a O2a . . . . 177.9(11) C13a C8a C9a C10a . . . . 2.1(18) C7a C8a C13a N1a . . . . -.4(17) C7a C8a C13a C12a . . . . 179.7(11) C9a C8a C13a N1a . . . . 178.2(11) C9a C8a C13a C12a . . . . -1.7(17) O2a C9a C10a C11a . . . . -177.5(11) C8a C9a C10a C11a . . . . -1.8(19) C9a C10a C11a C12a . . . . 1.2(18) C10a C11a C12a C13a . . . . -.9(18) C11a C12a C13a N1a . . . . -178.7(11) C11a C12a C13a C8a . . . . 1.2(17) N1a C14a C16a C17a . . . . 50.4(14) N1a C14a C16a C18a . . . . 167.4(10) N1a C14a C16a C19a . . . . -72.7(14) C15a C14a C16a C17a . . . . -171.8(11) C15a C14a C16a C18a . . . . -54.8(14) C15a C14a C16a C19a . . . . 65.1(14) C7a C20a C21a O3a . . . . 2(2) C7a C20a C21a C22a . . . . -173.9(14) C25a C20a C21a O3a . . . . 177.8(13) C25a C20a C21a C22a . . . . 2(3) C7a C20a C25a O4a . . . . -3.7(19) C7a C20a C25a C24a . . . . 175.5(14) C21a C20a C25a O4a . . . . 180.0(12) C21a C20a C25a C24a . . . . 0(3) O3a C21a C22a C23a . . . . -176.2(14) C20a C21a C22a C23a . . . . -1(3) C21a C22a C23a C24a . . . . -2(3) C22a C23a C24a C25a . . . . 3(3) C23a C24a C25a O4a . . . . 177.3(14) C23a C24a C25a C20a . . . . -2(3) C26b O1b C5b C4b . . . . 7.2(18) C26b O1b C5b C6b . . . . -178.0(11) C27b O2b C9b C8b . . . . -178.0(11) C27b O2b C9b C10b . . . . -1.8(17) C28b O3b C21b C20b . . . . -165.4(13) C28b O3b C21b C22b . . . . 18(3) C29b O4b C25b C20b . . . . 167.6(15) C29b O4b C25b C24b . . . . -14(3) C13b N1b C1b C2b . . . . 160.8(11) C13b N1b C1b C6b . . . . -21.0(16) C14b N1b C1b C2b . . . . -32.7(15) C14b N1b C1b C6b . . . . 145.5(11) C1b N1b C13b C8b . . . . 20.7(15) C1b N1b C13b C12b . . . . -162.9(11) C14b N1b C13b C8b . . . . -145.2(11) C14b N1b C13b C12b . . . . 31.1(16) C1b N1b C14b C15b . . . . 126.6(12) C1b N1b C14b C16b . . . . -97.4(13) C13b N1b C14b C15b . . . . -67.2(14) C13b N1b C14b C16b . . . . 68.8(15) N1b C1b C2b C3b . . . . 176.0(11) C6b C1b C2b C3b . . . . -2.2(18) N1b C1b C6b C5b . . . . -173.9(11) N1b C1b C6b C7b . . . . 4.5(17) C2b C1b C6b C5b . . . . 4.2(17) C2b C1b C6b C7b . . . . -177.3(11) C1b C2b C3b C4b . . . . -2.0(19) C2b C3b C4b C5b . . . . 3.8(19) C3b C4b C5b O1b . . . . 173.0(12) C3b C4b C5b C6b . . . . -1.3(18) O1b C5b C6b C1b . . . . -177.3(10) O1b C5b C6b C7b . . . . 4.3(17) C4b C5b C6b C1b . . . . -2.4(17) C4b C5b C6b C7b . . . . 179.2(12) C1b C6b C7b C8b . . . . 12.0(17) C1b C6b C7b C20b . . . . -159.9(11) C5b C6b C7b C8b . . . . -169.7(11) C5b C6b C7b C20b . . . . 18.4(17) C6b C7b C8b C9b . . . . 169.5(11) C6b C7b C8b C13b . . . . -12.1(16) C20b C7b C8b C9b . . . . -18.8(17) C20b C7b C8b C13b . . . . 159.6(11) C6b C7b C20b C21b . . . . -96.0(16) C6b C7b C20b C25b . . . . 82.5(15) C8b C7b C20b C21b . . . . 92.3(15) C8b C7b C20b C25b . . . . -89.3(16) C7b C8b C9b O2b . . . . -3.2(17) C7b C8b C9b C10b . . . . -179.3(11) C13b C8b C9b O2b . . . . 178.4(10) C13b C8b C9b C10b . . . . 2.3(17) C7b C8b C13b N1b . . . . -4.2(15) C7b C8b C13b C12b . . . . 179.4(11) C9b C8b C13b N1b . . . . 174.3(10) C9b C8b C13b C12b . . . . -2.0(16) O2b C9b C10b C11b . . . . -176.4(11) C8b C9b C10b C11b . . . . -.5(17) C9b C10b C11b C12b . . . . -1.7(17) C10b C11b C12b C13b . . . . 1.9(18) C11b C12b C13b N1b . . . . -176.2(11) C11b C12b C13b C8b . . . . .1(18) N1b C14b C16b C17b . . . . 59.4(14) N1b C14b C16b C18b . . . . 175.7(12) N1b C14b C16b C19b . . . . -64.9(14) C15b C14b C16b C17b . . . . -164.4(11) C15b C14b C16b C18b . . . . -48.0(16) C15b C14b C16b C19b . . . . 71.3(13) C7b C20b C21b O3b . . . . 0(2) C7b C20b C21b C22b . . . . 175.5(14) C25b C20b C21b O3b . . . . -179.2(13) C25b C20b C21b C22b . . . . -3(3) C7b C20b C25b O4b . . . . 4(2) C7b C20b C25b C24b . . . . -174.7(14) C21b C20b C25b O4b . . . . -177.6(13) C21b C20b C25b C24b . . . . 4(3) O3b C21b C22b C23b . . . . 176.7(15) C20b C21b C22b C23b . . . . 0(3) C21b C22b C23b C24b . . . . 0(3) C22b C23b C24b C25b . . . . 0(3) C23b C24b C25b O4b . . . . 178.8(15) C23b C24b C25b C20b . . . . -3(3)