# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 182/1847 data_gr0381 _audit_creation_date 99-11-21 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common ? #ActaC _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum ? #ActaC _chemical_formula_weight ? #ActaC _chemical_melting_point ? #ActaC _computing_data_collection ? #ActaC _computing_cell_refinement ? #ActaC _computing_data_reduction xtal_ADDREF_SORTRF #ActaC _computing_structure_solution xtal #ActaC _computing_structure_refinement xtal_CRYLSQ #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_BONDLA_CIFIO #ActaC _cell_length_a 11.1571(9) #ActaC _cell_length_b 16.8538(14) #ActaC _cell_length_c 23.1716(18) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 98.367(3) #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 4310.8(6) #ActaC _cell_formula_units_Z ? #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used ? #ActaC _cell_measurement_theta_min ? #ActaC _cell_measurement_theta_max ? #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting monoclinic #ActaC _symmetry_space_group_name_H-M p_1_21_1 #ActaC _symmetry_space_group_name_Hall p_2y1 #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z -x,1/2+y,-z _exptl_crystal_description ? #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour ? #ActaC _exptl_crystal_size_max ? #ActaC _exptl_crystal_size_mid ? #ActaC _exptl_crystal_size_min ? #ActaC _exptl_crystal_density_diffrn 1.591 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 2136 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu ? #ActaC _exptl_absorpt_correction_type ? #ActaC _exptl_absorpt_correction_T_min ? #ActaC _exptl_absorpt_correction_T_max ? #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength ? #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source ? #ActaC _diffrn_radiation_monochromator ? #ActaC _diffrn_radiation_detector ? #ActaC _diffrn_measurement_device ? #ActaC _diffrn_measurement_method ? #ActaC _diffrn_standards_number ? #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time ? #ActaC _diffrn_standards_decay_% ? #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _diffrn_reflns_number .475060+05 #ActaC _diffrn_reflns_av_R_equivalents .123 #ActaC _diffrn_reflns_av_sigmaI/netI .26 #ActaC _diffrn_reflns_limit_h_min -15 #ActaC _diffrn_reflns_limit_h_max 16 #ActaC _diffrn_reflns_limit_k_min -25 #ActaC _diffrn_reflns_limit_k_max 21 #ActaC _diffrn_reflns_limit_l_min -32 #ActaC _diffrn_reflns_limit_l_max 35 #ActaC _diffrn_reflns_theta_min 1.78 #ActaC _diffrn_reflns_theta_max 33.16 #ActaC _diffrn_reflns_reduction_process ? #ActaC loop_ _atom_type_symbol #ActaC _atom_type_description #ActaC _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real #ActaC _atom_type_scat_dispersion_imag #ActaC _atom_type_scat_source #ActaC C ? 0 136 .002 .002 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 240 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 24 .004 .003 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 O ? 0 20 .008 .006 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 P ? 0 8 .09 .095 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 F ? 0 48 .014 .01 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Mn ? 0 8 .295 .729 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _atom_site_label #ActaC _atom_site_fract_x #ActaC _atom_site_fract_y #ActaC _atom_site_fract_z #ActaC _atom_site_U_iso_or_equiv #ActaC _atom_site_thermal_displace_type #ActaC _atom_site_calc_flag #ActaC _atom_site_calc_attached_atom #ActaC Mn1b .40315(11) .56072(10) .65338(5) .0172(7) Uani ? ? Mn2b .57687(11) .46008(11) .58651(5) .0198(7) Uani ? ? O1b .4886(5) .4727(3) .6461(2) .022(3) Uani ? ? O2b .5380(5) .6423(3) .6487(3) .024(3) Uani ? ? O3b .6565(5) .5751(4) .5954(3) .026(3) Uani ? ? O4b .3265(5) .5685(4) .5670(2) .022(3) Uani ? ? O5b .4409(5) .4880(4) .5222(3) .037(4) Uani ? ? N1b .4322(6) .5593(4) .7501(3) .022(4) Uani ? ? N2b .2999(6) .6636(4) .6690(3) .023(4) Uani ? ? N3b .2327(6) .5023(4) .6706(3) .020(4) Uani ? ? N4b .7450(6) .4172(4) .6379(3) .023(4) Uani ? ? N5b .6775(6) .4392(4) .5176(3) .022(4) Uani ? ? N6b .5497(6) .3298(5) .5771(3) .031(5) Uani ? ? C1b .6351(8) .6341(6) .6251(4) .025(5) Uani ? ? C2b .3505(8) .5318(6) .5230(4) .027(5) Uani ? ? C3b .7263(8) .6999(5) .6347(4) .021(5) Uani ? ? C4b .2617(9) .5397(8) .4668(4) .054(7) Uani ? ? C5b .5628(8) .5550(6) .7774(4) .029(5) Uani ? ? C6b .5646(9) .5930(7) .8374(4) .035(6) Uani ? ? C7b .4832(9) .6639(6) .8240(4) .036(6) Uani ? ? C8b .3850(8) .6364(6) .7734(4) .023(5) Uani ? ? C9b .3658(8) .6982(5) .7253(4) .025(5) Uani ? ? C10b .2904(8) .7261(5) .6230(4) .027(5) Uani ? ? C11b .1789(9) .7755(6) .6307(4) .032(5) Uani ? ? C12b .0901(8) .7104(6) .6432(4) .024(5) Uani ? ? C13b .1706(8) .6445(5) .6744(4) .024(5) Uani ? ? C14b .1377(8) .5618(6) .6489(4) .027(5) Uani ? ? C15b .2093(8) .4259(6) .6386(4) .029(5) Uani ? ? C16b .2289(8) .3621(6) .6847(4) .033(6) Uani ? ? C17b .1852(8) .4028(6) .7368(5) .038(6) Uani ? ? C18b .2362(8) .4853(5) .7348(4) .025(5) Uani ? ? C19b .3680(8) .4890(5) .7660(3) .026(5) Uani ? ? C20b .7728(8) .4495(7) .6985(4) .034(5) Uani ? ? C21b .7597(11) .3814(7) .7394(4) .050(7) Uani ? ? C22b .8006(10) .3101(7) .7076(5) .049(7) Uani ? ? C23b .7441(8) .3281(6) .6445(4) .030(5) Uani ? ? C24b .6136(9) .2973(6) .6323(5) .033(6) Uani ? ? C25b .4178(9) .3020(6) .5678(5) .044(6) Uani ? ? C26b .4161(10) .2282(8) .5321(6) .068(8) Uani ? ? C27b .5112(9) .2392(6) .4932(5) .045(6) Uani ? ? C28b .5999(8) .2997(5) .5234(4) .031(5) Uani ? ? C29b .6141(8) .3705(6) .4849(4) .027(5) Uani ? ? C30b .6812(9) .5095(6) .4759(4) .033(5) Uani ? ? C31b .7948(9) .4930(6) .4483(4) .035(5) Uani ? ? C32b .8845(7) .4659(6) .4994(4) .024(5) Uani ? ? C33b .8109(8) .4207(5) .5406(4) .023(5) Uani ? ? C34b .8408(7) .4438(6) .6039(4) .025(5) Uani ? ? H5ba .61930 .58490 .75216 .04400 Uani ? ? H5bb .59462 .49388 .77958 .04400 Uani ? ? H6ba .65381 .60720 .85655 .05100 Uani ? ? H6bb .53295 .55050 .86689 .05100 Uani ? ? H7ba .52845 .71177 .81189 .05400 Uani ? ? H7bb .44146 .67920 .86139 .05400 Uani ? ? H8ba .30004 .62567 .78933 .03600 Uani ? ? H15ba .26960 .41768 .60787 .04400 Uani ? ? H15bb .12091 .42234 .61599 .04400 Uani ? ? H16ba .31997 .34198 .69306 .04800 Uani ? ? H16bb .17701 .30835 .67138 .04800 Uani ? ? H17ba .22287 .37194 .77690 .05600 Uani ? ? H17bb .09202 .39927 .73472 .05600 Uani ? ? H18ba .18322 .52333 .75650 .03900 Uani ? ? H19ba .41439 .43551 .75316 .03900 Uani ? ? H19bb .37168 .48446 .81092 .03900 Uani ? ? H11ba .14099 .80352 .58950 .04500 Uani ? ? H11bb .19220 .81659 .66153 .04500 Uani ? ? H12ba .03749 .68663 .60576 .03600 Uani ? ? H12bb .02948 .73143 .67073 .03600 Uani ? ? H13bb .15851 .64119 .71943 .03800 Uani ? ? H14ba .12835 .56507 .60376 .03900 Uani ? ? H14bb .05378 .54290 .66059 .03900 Uani ? ? H10ba .36859 .76046 .62742 .04200 Uani ? ? H10bb .28322 .69803 .58074 .04200 Uani ? ? H9ba .29708 .73400 .73783 .03600 Uani ? ? H9bb .42816 .73488 .70865 .03600 Uani ? ? H4ba .27702 .49338 .43782 .08000 Uani ? ? H4bb .27491 .59333 .44694 .08000 Uani ? ? H4bc .17423 .53532 .47582 .08000 Uani ? ? H3ba .80039 .68086 .66694 .03300 Uani ? ? H3bb .68990 .74953 .64887 .03300 Uani ? ? H3bc .76288 .70960 .59637 .03300 Uani ? ? H21ba .67107 .37270 .74593 .07500 Uani ? ? H21bb .81514 .38710 .77951 .07500 Uani ? ? H22ba .76827 .25345 .72149 .07200 Uani ? ? H22bb .89720 .30220 .71201 .07200 Uani ? ? H23bb .79459 .29776 .61243 .04500 Uani ? ? H32ba .95486 .42792 .48797 .03600 Uani ? ? H32bb .92976 .51337 .52317 .03600 Uani ? ? H31ba .78316 .44721 .41607 .05100 Uani ? ? H31bb .82772 .54276 .42873 .05100 Uani ? ? H30ba .59978 .50924 .44515 .05000 Uani ? ? H30bb .68296 .56215 .49915 .05000 Uani ? ? H33ba .82572 .35774 .53697 .03600 Uani ? ? H25ba .36513 .33509 .53875 .03600 Uani ? ? H25bb .38361 .30635 .60974 .03600 Uani ? ? H29ba .66211 .35121 .45135 .04100 Uani ? ? H29bb .52720 .38635 .46615 .04100 Uani ? ? H28bb .68724 .27139 .53457 .04800 Uani ? ? H27ba .55551 .18407 .48370 .06800 Uani ? ? H27bb .46739 .25942 .45289 .06800 Uani ? ? H26ba .45221 .17581 .56327 .09600 Uani ? ? H26bb .33684 .20845 .51291 .09600 Uani ? ? H24ba .61092 .23460 .63159 .04800 Uani ? ? H24bb .56906 .31611 .66686 .04800 Uani ? ? H34ba .84792 .50516 .60653 .03600 Uani ? ? H34bb .92486 .41892 .62160 .03600 Uani ? ? H20ba .86172 .47205 .70674 .05100 Uani ? ? H20bb .71287 .49421 .70549 .05100 Uani ? ? Mn1a .89319(11) .00000 .94624(5) .0193(7) Uani ? ? Mn2a 1.04445(12) .03313(11) .84346(6) .0213(7) Uani ? ? O1a .9720(5) -.0336(3) .8885(2) .020(3) Uani ? ? O2a .8096(5) .0981(4) .8977(3) .026(3) Uani ? ? O3a .8999(5) .1040(4) .8178(3) .027(3) Uani ? ? O4a 1.0321(5) .0603(4) .9894(3) .027(3) Uani ? ? O5a 1.1222(5) .1069(4) .9159(3) .031(4) Uani ? ? N1a .7965(6) .0345(4) 1.0137(3) .024(4) Uani ? ? N2a .7309(6) -.0674(4) .9191(3) .024(4) Uani ? ? N3a .9316(6) -.1058(5) 1.0070(3) .024(4) Uani ? ? N4a 1.0152(6) -.0369(5) .7614(3) .023(4) Uani ? ? N5a 1.1382(7) .1058(5) .7885(3) .030(4) Uani ? ? N6a 1.2129(6) -.0320(5) .8535(3) .025(4) Uani ? ? C1a .8131(8) .1197(6) .8478(4) .030(6) Uani ? ? C2a 1.1197(8) .0941(5) .9690(4) .027(5) Uani ? ? C3a .7101(10) .1678(7) .8177(5) .056(7) Uani ? ? C4a 1.2273(9) .1154(6) 1.0128(4) .034(5) Uani ? ? C5a .7885(8) .1236(5) 1.0236(4) .028(5) Uani ? ? C6a .6772(10) .1379(7) 1.0507(5) .052(7) Uani ? ? C7a .5877(8) .0776(6) 1.0161(4) .034(6) Uani ? ? C8a .6645(7) .0077(5) 1.0010(3) .019(4) Uani ? ? C9a .6334(7) -.0177(5) .9381(4) .023(5) Uani ? ? C10a .7045(8) -.0790(6) .8532(4) .025(5) Uani ? ? C11a .7267(10) -.1635(6) .8418(4) .043(6) Uani ? ? C12a .6886(9) -.2048(6) .8960(4) .031(5) Uani ? ? C13a .7408(8) -.1489(5) .9456(4) .022(5) Uani ? ? C14a .8695(8) -.1699(5) .9704(4) .022(5) Uani ? ? C15a 1.0596(8) -.1266(6) 1.0282(4) .030(5) Uani ? ? C16a 1.0578(10) -.1688(8) 1.0850(5) .056(7) Uani ? ? C17a .9657(8) -.1258(6) 1.1125(4) .029(5) Uani ? ? C18a .8759(8) -.0915(6) 1.0620(4) .027(5) Uani ? ? C19a .8585(8) -.0024(6) 1.0681(3) .026(5) Uani ? ? C20a .8849(8) -.0570(5) .7368(3) .025(5) Uani ? ? C21a .8874(9) -.0750(7) .6743(4) .044(6) Uani ? ? C22a .9751(8) -.0096(7) .6568(4) .038(6) Uani ? ? C23a 1.0616(8) .0043(6) .7123(4) .029(5) Uani ? ? C24a 1.0752(8) .0919(6) .7278(4) .028(5) Uani ? ? C25a 1.1354(9) .1928(6) .8024(5) .037(6) Uani ? ? C26a 1.2609(10) .2143(7) .8308(6) .053(7) Uani ? ? C27a 1.3392(9) .1599(6) .7975(5) .042(6) Uani ? ? C28a 1.2703(8) .0819(6) .7937(4) .032(6) Uani ? ? C29a 1.3048(8) .0322(6) .8469(4) .036(6) Uani ? ? C30a 1.2441(8) -.0714(6) .9127(4) .031(5) Uani ? ? C31a 1.2200(10) -.1597(6) .9025(4) .039(6) Uani ? ? C32a 1.2620(9) -.1699(6) .8422(4) .036(6) Uani ? ? C33a 1.2102(8) -.0958(5) .8089(4) .027(5) Uani ? ? C34a 1.0821(9) -.1112(6) .7798(4) .029(5) Uani ? ? H10aa .76281 -.04514 .83210 .03600 Uani ? ? H10ab .61538 -.06556 .83654 .03600 Uani ? ? H11aa .81800 -.17584 .84034 .06600 Uani ? ? H11ab .67608 -.18399 .80272 .06600 Uani ? ? H12aa .71743 -.26484 .90126 .04500 Uani ? ? H12ab .58924 -.20913 .89202 .04500 Uani ? ? H13aa .68831 -.15471 .97985 .03000 Uani ? ? H14aa .87111 -.22408 .99479 .03300 Uani ? ? H14ab .91761 -.18356 .93470 .03300 Uani ? ? H15aa 1.11512 -.07733 1.03443 .04500 Uani ? ? H15ab 1.09636 -.16577 .99916 .04500 Uani ? ? H16aa 1.14174 -.16800 1.11293 .08000 Uani ? ? H16ab 1.03170 -.22936 1.08007 .08000 Uani ? ? H17aa 1.00834 -.07991 1.13832 .04500 Uani ? ? H17ab .92415 -.16371 1.13939 .04500 Uani ? ? H18aa .79236 -.12127 1.06350 .04200 Uani ? ? H19aa .94433 .02253 1.07881 .03900 Uani ? ? H19ab .80777 .00769 1.10125 .03900 Uani ? ? H8ab .64666 -.04216 1.02694 .02900 Uani ? ? H7aa .51841 .05797 1.03923 .05000 Uani ? ? H7ab .54313 .10337 .97660 .05000 Uani ? ? H6aa .68853 .12189 1.09545 .07500 Uani ? ? H6ab .64502 .19455 1.04602 .07500 Uani ? ? H5aa .78444 .15243 .98384 .04200 Uani ? ? H5ab .86634 .14171 1.05111 .04200 Uani ? ? H9aa .62220 .03147 .91182 .03300 Uani ? ? H9ab .55285 -.05143 .93235 .03300 Uani ? ? H23ab 1.14737 -.01876 .70736 .04500 Uani ? ? H22aa 1.02018 -.02925 .62252 .05700 Uani ? ? H22ab .92518 .04042 .64335 .05700 Uani ? ? H21aa .92395 -.13411 .66761 .06300 Uani ? ? H21ab .80236 -.07447 .64746 .06300 Uani ? ? H20aa .85270 -.10711 .75908 .03600 Uani ? ? H20ab .82566 -.01036 .74134 .03600 Uani ? ? H25aa 1.06865 .20475 .82936 .05600 Uani ? ? H25ab 1.10826 .22599 .76303 .05600 Uani ? ? H26aa 1.27260 .20144 .87494 .07800 Uani ? ? H26ab 1.28145 .27337 .82441 .07800 Uani ? ? H30aa 1.19127 -.04873 .94297 .04500 Uani ? ? H30ab 1.33593 -.06260 .93029 .04500 Uani ? ? H31aa 1.12661 -.17453 .90023 .05900 Uani ? ? H31ab 1.26709 -.19712 .93505 .05900 Uani ? ? H32aa 1.23060 -.22544 .82241 .02288 Uani ? ? H32ab 1.35810 -.17343 .84722 .05400 Uani ? ? H27aa 1.42749 .15062 .82187 .06300 Uani ? ? H27ab 1.35073 .18058 .75682 .06300 Uani ? ? H34aa 1.08303 -.14775 .74295 .04500 Uani ? ? H34ab 1.03550 -.14190 .80919 .04500 Uani ? ? H4aa 1.24389 .06868 1.04508 .05000 Uani ? ? H4ab 1.21344 .16661 1.03357 .05000 Uani ? ? H4ac 1.30474 .11835 .99256 .05000 Uani ? ? H3aa .66198 .13456 .78266 .08000 Uani ? ? H3ab .74195 .21926 .79953 .08000 Uani ? ? H3ac .65065 .18300 .84591 .08000 Uani ? ? H24aa .98790 .11851 .72271 .04400 Uani ? ? H24ab 1.12372 .12012 .69783 .04400 Uani ? ? H29aa 1.39016 .00656 .84648 .05400 Uani ? ? H29ab 1.31231 .06961 .88453 .05400 Uani ? ? H33aa 1.26345 -.07752 .77700 .04100 Uani ? ? H28ab 1.28292 .04828 .75628 .04800 Uani ? ? P3 .5029(3) .4495(2) .30319(11) .0425(17) Uani ? ? F16 .6337(8) .4806(10) .3211(3) .205(11) Uani ? ? F13 .5446(7) .3937(7) .2550(3) .110(7) Uani ? ? F17 .5282(10) .3809(6) .3484(4) .123(7) Uani ? ? F15 .3772(6) .4158(5) .2850(3) .081(5) Uani ? ? F14 .4904(9) .5122(6) .2531(3) .114(7) Uani ? ? F18 .4635(8) .5004(6) .3523(3) .116(7) Uani ? ? P4 -.0362(3) .72082(18) .45128(13) .0362(15) Uani ? ? F19 -.0819(7) .6771(5) .5031(3) .083(5) Uani ? ? F20 .0083(6) .6423(5) .4281(4) .097(6) Uani ? ? F21 .0060(6) .7704(6) .3997(4) .113(7) Uani ? ? F22 .0937(5) .7360(4) .4883(3) .054(4) Uani ? ? F24 -.1663(5) .7064(4) .4118(3) .057(4) Uani ? ? F23 -.0840(8) .8008(5) .4745(5) .124(7) Uani ? ? P2 .0524(2) .13971(17) .19495(11) .0265(13) Uani ? ? F8 .0899(6) .0585(4) .1702(3) .071(5) Uani ? ? F10 .0109(6) .2203(3) .2209(3) .053(4) Uani ? ? F11 .1905(5) .1640(4) .2120(2) .047(4) Uani ? ? F9 -.0898(5) .1167(4) .1781(3) .049(4) Uani ? ? F12 .0550(5) .1010(4) .2582(2) .045(3) Uani ? ? F7 .0478(5) .1796(5) .1317(3) .067(5) Uani ? ? P1 .4539(3) .8390(2) .07285(14) .0460(18) Uani ? ? F1 .5855(6) .8744(5) .0973(3) .077(5) Uani ? ? F2 .4090(7) .9262(5) .0571(4) .101(6) Uani ? ? F3 .3237(5) .8036(4) .0485(3) .058(4) Uani ? ? F4 .4892(6) .8341(5) .0090(3) .088(6) Uani ? ? F6 .4222(8) .8443(6) .1358(3) .116(7) Uani ? ? F5 .5013(6) .7510(5) .0863(4) .094(6) Uani ? ? loop_ _atom_site_aniso_label #ActaC _atom_site_aniso_U_11 #ActaC _atom_site_aniso_U_22 #ActaC _atom_site_aniso_U_33 #ActaC _atom_site_aniso_U_12 #ActaC _atom_site_aniso_U_13 #ActaC _atom_site_aniso_U_23 #ActaC Mn1b .0161(7) .0207(7) .0155(7) -.0022(6) .0042(6) -.0036(6) Mn2b .0167(7) .0239(8) .0188(7) -.0001(6) .0033(6) -.0045(6) O1b .019(3) .024(4) .022(3) .001(3) .004(3) .001(3) O2b .018(3) .027(3) .031(4) -.005(3) .012(3) -.006(3) O3b .027(4) .025(4) .027(3) -.008(3) .008(3) -.000(3) O4b .018(3) .031(4) .017(3) .010(3) .003(3) -.004(3) O5b .020(4) .063(5) .026(3) .010(3) -.004(3) -.017(4) N1b .024(4) .026(4) .014(4) .002(3) -.001(3) .002(3) N2b .018(4) .037(5) .016(4) -.008(3) .008(3) -.005(4) N3b .011(4) .024(4) .025(4) -.006(3) .004(3) -.008(4) N4b .014(4) .031(5) .022(4) -.005(3) -.005(3) -.001(4) N5b .021(4) .026(5) .021(4) .004(3) .003(3) -.007(3) N6b .015(4) .034(5) .049(6) -.008(3) .014(4) -.020(4) C1b .036(6) .027(5) .013(5) .007(4) .004(4) .005(4) C2b .016(5) .044(6) .018(5) .004(5) -.010(4) -.004(5) C3b .025(5) .019(5) .020(5) -.013(4) .003(4) -.005(4) C4b .038(6) .101(10) .018(5) .039(7) -.016(4) -.017(6) C5b .023(5) .028(6) .035(5) -.003(4) -.000(4) -.001(5) C6b .030(6) .057(7) .017(5) -.007(5) -.004(4) -.009(5) C7b .043(6) .053(7) .011(5) -.018(5) -.001(4) -.015(5) C8b .022(5) .032(5) .016(5) -.006(4) .007(4) -.005(4) C9b .023(5) .016(5) .039(6) -.006(4) .018(5) -.010(4) C10b .034(6) .017(5) .033(6) .010(4) .017(5) .006(4) C11b .036(6) .034(6) .028(6) .008(5) .012(5) .004(5) C12b .017(5) .030(5) .025(5) .006(4) .002(4) -.004(4) C13b .021(5) .024(5) .030(5) -.009(4) .013(4) -.005(4) C14b .025(5) .029(5) .028(5) -.005(4) .007(4) -.009(5) C15b .026(5) .027(5) .036(6) -.009(4) .010(5) -.016(5) C16b .028(6) .030(6) .042(6) -.012(4) .011(5) -.010(5) C17b .022(6) .035(6) .060(7) -.003(5) .019(5) .010(5) C18b .024(5) .024(5) .031(5) -.002(4) .018(4) -.004(4) C19b .040(6) .027(6) .013(5) -.004(4) .011(4) .001(4) C20b .029(6) .057(7) .015(5) -.002(5) .001(4) -.003(5) C21b .077(9) .048(7) .021(6) -.009(6) -.003(6) .005(5) C22b .063(8) .041(7) .042(7) .006(6) .004(6) .013(6) C23b .023(5) .027(5) .042(6) -.000(4) .006(5) .003(5) C24b .030(6) .026(5) .045(7) -.002(4) .014(5) .003(5) C25b .026(6) .031(6) .078(8) -.008(5) .018(6) -.015(6) C26b .043(7) .083(10) .083(10) -.037(7) .032(7) -.060(8) C27b .027(6) .036(7) .072(8) -.013(5) .008(6) -.030(6) C28b .024(5) .022(5) .050(6) -.005(4) .013(5) -.017(5) C29b .018(5) .035(6) .029(5) .000(4) .003(4) -.014(5) C30b .040(6) .040(6) .018(5) .010(5) .004(4) -.007(5) C31b .048(7) .033(6) .025(5) .006(5) .013(5) .001(5) C32b .020(5) .028(5) .026(5) -.001(4) .012(4) .004(5) C33b .014(5) .021(5) .032(5) .006(4) -.003(4) -.003(4) C34b .011(5) .034(6) .028(5) -.001(4) -.000(4) .007(4) H5ba .04400 .04400 .04400 .00000 .00640 .00000 H5bb .04400 .04400 .04400 .00000 .00640 .00000 H6ba .05100 .05100 .05100 .00000 .00742 .00000 H6bb .05100 .05100 .05100 .00000 .00742 .00000 H7ba .05400 .05400 .05400 .00000 .00786 .00000 H7bb .05400 .05400 .05400 .00000 .00786 .00000 H8ba .03600 .03600 .03600 .00000 .00524 .00000 H15ba .04400 .04400 .04400 .00000 .00640 .00000 H15bb .04400 .04400 .04400 .00000 .00640 .00000 H16ba .04800 .04800 .04800 .00000 .00698 .00000 H16bb .04800 .04800 .04800 .00000 .00698 .00000 H17ba .05600 .05600 .05600 .00000 .00815 .00000 H17bb .05600 .05600 .05600 .00000 .00815 .00000 H18ba .03900 .03900 .03900 .00000 .00568 .00000 H19ba .03900 .03900 .03900 .00000 .00568 .00000 H19bb .03900 .03900 .03900 .00000 .00568 .00000 H11ba .04500 .04500 .04500 .00000 .00655 .00000 H11bb .04500 .04500 .04500 .00000 .00655 .00000 H12ba .03600 .03600 .03600 .00000 .00524 .00000 H12bb .03600 .03600 .03600 .00000 .00524 .00000 H13bb .03800 .03800 .03800 .00000 .00553 .00000 H14ba .03900 .03900 .03900 .00000 .00568 .00000 H14bb .03900 .03900 .03900 .00000 .00568 .00000 H10ba .04200 .04200 .04200 .00000 .00611 .00000 H10bb .04200 .04200 .04200 .00000 .00611 .00000 H9ba .03600 .03600 .03600 .00000 .00524 .00000 H9bb .03600 .03600 .03600 .00000 .00524 .00000 H4ba .08000 .08000 .08000 .00000 .01164 .00000 H4bb .08000 .08000 .08000 .00000 .01164 .00000 H4bc .08000 .08000 .08000 .00000 .01164 .00000 H3ba .03300 .03300 .03300 .00000 .00480 .00000 H3bb .03300 .03300 .03300 .00000 .00480 .00000 H3bc .03300 .03300 .03300 .00000 .00480 .00000 H21ba .07500 .07500 .07500 .00000 .01091 .00000 H21bb .07500 .07500 .07500 .00000 .01091 .00000 H22ba .07200 .07200 .07200 .00000 .01048 .00000 H22bb .07200 .07200 .07200 .00000 .01048 .00000 H23bb .04500 .04500 .04500 .00000 .00655 .00000 H32ba .03600 .03600 .03600 .00000 .00524 .00000 H32bb .03600 .03600 .03600 .00000 .00524 .00000 H31ba .05100 .05100 .05100 .00000 .00742 .00000 H31bb .05100 .05100 .05100 .00000 .00742 .00000 H30ba .05000 .05000 .05000 .00000 .00728 .00000 H30bb .05000 .05000 .05000 .00000 .00728 .00000 H33ba .03600 .03600 .03600 .00000 .00524 .00000 H25ba .03600 .03600 .03600 .00000 .00524 .00000 H25bb .03600 .03600 .03600 .00000 .00524 .00000 H29ba .04100 .04100 .04100 .00000 .00597 .00000 H29bb .04100 .04100 .04100 .00000 .00597 .00000 H28bb .04800 .04800 .04800 .00000 .00698 .00000 H27ba .06800 .06800 .06800 .00000 .00989 .00000 H27bb .06800 .06800 .06800 .00000 .00989 .00000 H26ba .09600 .09600 .09600 .00000 .01397 .00000 H26bb .09600 .09600 .09600 .00000 .01397 .00000 H24ba .04800 .04800 .04800 .00000 .00698 .00000 H24bb .04800 .04800 .04800 .00000 .00698 .00000 H34ba .03600 .03600 .03600 .00000 .00524 .00000 H34bb .03600 .03600 .03600 .00000 .00524 .00000 H20ba .05100 .05100 .05100 .00000 .00742 .00000 H20bb .05100 .05100 .05100 .00000 .00742 .00000 Mn1a .0189(7) .0212(7) .0178(7) -.0006(6) .0026(6) -.0023(6) Mn2a .0166(7) .0232(7) .0244(8) -.0008(6) .0042(6) .0020(6) O1a .024(3) .020(3) .017(3) -.004(3) .005(3) -.000(3) O2a .033(4) .024(4) .024(4) .005(3) .009(3) .004(3) O3a .018(3) .031(4) .033(4) .001(3) .006(3) .008(3) O4a .019(3) .026(3) .034(4) -.004(3) .001(3) -.003(3) O5a .024(4) .030(4) .040(4) -.008(3) .011(3) -.011(3) N1a .019(4) .021(4) .033(4) .002(3) .006(3) -.003(4) N2a .030(5) .020(4) .023(4) .003(3) .008(4) .002(3) N3a .023(4) .034(5) .013(4) .004(3) -.003(3) -.005(4) N4a .016(4) .033(4) .021(4) -.006(4) .002(3) .008(4) N5a .028(5) .029(5) .034(5) -.004(4) .006(4) .002(4) N6a .019(4) .025(4) .030(4) .002(3) .000(3) .005(4) C1a .026(6) .029(6) .035(6) -.003(4) .001(5) -.000(5) C2a .022(5) .017(5) .039(6) .008(4) -.008(5) -.006(5) C3a .047(7) .072(9) .057(8) .036(6) .031(6) .043(7) C4a .032(6) .024(5) .041(6) -.001(4) -.011(5) -.011(5) C5a .029(6) .028(6) .029(5) .003(4) .007(5) -.008(5) C6a .043(7) .050(7) .068(8) .008(6) .024(6) -.015(6) C7a .029(6) .029(6) .045(6) .009(4) .015(5) -.002(5) C8a .017(5) .018(5) .025(5) .000(4) .012(4) -.007(4) C9a .020(5) .021(5) .024(5) .003(4) -.003(4) -.000(4) C10a .026(5) .036(6) .013(5) .001(4) .002(4) .004(4) C11a .071(8) .034(6) .025(6) -.013(6) .009(6) -.004(5) C12a .038(6) .029(6) .024(5) .001(5) -.001(5) .006(5) C13a .031(5) .019(5) .015(5) -.006(4) .002(4) -.001(4) C14a .023(5) .018(5) .025(5) -.005(4) .000(4) .004(4) C15a .032(6) .032(6) .025(5) .002(4) -.002(4) -.001(5) C16a .051(8) .090(10) .026(6) .016(7) .004(5) .014(6) C17a .024(6) .045(6) .017(5) .004(4) -.001(4) .013(5) C18a .031(6) .033(6) .017(5) -.010(4) .008(4) -.001(4) C19a .036(6) .032(5) .009(4) .003(5) .001(4) -.001(4) C20a .025(5) .034(6) .014(4) -.011(4) .001(4) -.004(4) C21a .036(6) .062(8) .035(6) -.021(5) .013(5) -.006(6) C22a .024(6) .067(8) .021(5) -.009(5) .000(4) -.000(5) C23a .024(5) .038(6) .028(5) -.010(5) .014(4) -.006(5) C24a .019(5) .042(6) .024(5) -.004(4) .003(4) .009(5) C25a .025(6) .026(6) .062(8) -.008(4) .010(5) -.005(5) C26a .040(7) .050(8) .070(9) -.007(6) .009(7) .005(7) C27a .025(6) .038(7) .060(8) -.010(5) .001(5) .010(6) C28a .018(5) .039(6) .040(6) -.006(4) .006(5) -.003(5) C29a .016(5) .046(6) .047(6) .004(5) .005(5) .001(6) C30a .019(5) .055(7) .018(5) .003(5) -.004(4) -.003(5) C31a .051(7) .035(6) .034(6) .019(5) .012(5) .005(5) C32a .031(6) .046(7) .035(6) .016(5) .012(5) -.001(5) C33a .029(6) .032(6) .023(5) .005(4) .007(4) -.001(4) C34a .032(6) .028(6) .027(5) -.002(4) .006(5) -.006(4) H10aa .03600 .03600 .03600 .00000 .00524 .00000 H10ab .03600 .03600 .03600 .00000 .00524 .00000 H11aa .06600 .06600 .06600 .00000 .00960 .00000 H11ab .06600 .06600 .06600 .00000 .00960 .00000 H12aa .04500 .04500 .04500 .00000 .00655 .00000 H12ab .04500 .04500 .04500 .00000 .00655 .00000 H13aa .03000 .03000 .03000 .00000 .00437 .00000 H14aa .03300 .03300 .03300 .00000 .00480 .00000 H14ab .03300 .03300 .03300 .00000 .00480 .00000 H15aa .04500 .04500 .04500 .00000 .00655 .00000 H15ab .04500 .04500 .04500 .00000 .00655 .00000 H16aa .08000 .08000 .08000 .00000 .01164 .00000 H16ab .08000 .08000 .08000 .00000 .01164 .00000 H17aa .04500 .04500 .04500 .00000 .00655 .00000 H17ab .04500 .04500 .04500 .00000 .00655 .00000 H18aa .04200 .04200 .04200 .00000 .00611 .00000 H19aa .03900 .03900 .03900 .00000 .00568 .00000 H19ab .03900 .03900 .03900 .00000 .00568 .00000 H8ab .02900 .02900 .02900 .00000 .00422 .00000 H7aa .05000 .05000 .05000 .00000 .00728 .00000 H7ab .05000 .05000 .05000 .00000 .00728 .00000 H6aa .07500 .07500 .07500 .00000 .01091 .00000 H6ab .07500 .07500 .07500 .00000 .01091 .00000 H5aa .04200 .04200 .04200 .00000 .00611 .00000 H5ab .04200 .04200 .04200 .00000 .00611 .00000 H9aa .03300 .03300 .03300 .00000 .00480 .00000 H9ab .03300 .03300 .03300 .00000 .00480 .00000 H23ab .04500 .04500 .04500 .00000 .00655 .00000 H22aa .05700 .05700 .05700 .00000 .00829 .00000 H22ab .05700 .05700 .05700 .00000 .00829 .00000 H21aa .06300 .06300 .06300 .00000 .00917 .00000 H21ab .06300 .06300 .06300 .00000 .00917 .00000 H20aa .03600 .03600 .03600 .00000 .00524 .00000 H20ab .03600 .03600 .03600 .00000 .00524 .00000 H25aa .05600 .05600 .05600 .00000 .00815 .00000 H25ab .05600 .05600 .05600 .00000 .00815 .00000 H26aa .07800 .07800 .07800 .00000 .01135 .00000 H26ab .07800 .07800 .07800 .00000 .01135 .00000 H30aa .04500 .04500 .04500 .00000 .00655 .00000 H30ab .04500 .04500 .04500 .00000 .00655 .00000 H31aa .05900 .05900 .05900 .00000 .00859 .00000 H31ab .05900 .05900 .05900 .00000 .00859 .00000 H32aa .02288 .02288 .02288 .00000 .00333 .00000 H32ab .05400 .05400 .05400 .00000 .00786 .00000 H27aa .06300 .06300 .06300 .00000 .00917 .00000 H27ab .06300 .06300 .06300 .00000 .00917 .00000 H34aa .04500 .04500 .04500 .00000 .00655 .00000 H34ab .04500 .04500 .04500 .00000 .00655 .00000 H4aa .05000 .05000 .05000 .00000 .00728 .00000 H4ab .05000 .05000 .05000 .00000 .00728 .00000 H4ac .05000 .05000 .05000 .00000 .00728 .00000 H3aa .08000 .08000 .08000 .00000 .01164 .00000 H3ab .08000 .08000 .08000 .00000 .01164 .00000 H3ac .08000 .08000 .08000 .00000 .01164 .00000 H24aa .04400 .04400 .04400 .00000 .00640 .00000 H24ab .04400 .04400 .04400 .00000 .00640 .00000 H29aa .05400 .05400 .05400 .00000 .00786 .00000 H29ab .05400 .05400 .05400 .00000 .00786 .00000 H33aa .04100 .04100 .04100 .00000 .00597 .00000 H28ab .04800 .04800 .04800 .00000 .00698 .00000 P3 .0306(16) .073(2) .0231(14) -.0104(15) .0020(12) .0070(16) F16 .096(7) .47(2) .044(5) -.171(11) -.009(5) .022(9) F13 .062(6) .198(11) .074(6) .029(6) .026(5) -.022(6) F17 .179(10) .105(7) .072(6) .055(7) -.024(6) .026(6) F15 .034(4) .171(8) .038(4) -.036(4) .010(3) -.015(5) F14 .163(9) .085(7) .077(6) -.037(6) -.036(6) .026(5) F18 .143(8) .124(8) .079(6) .017(6) .012(5) -.069(6) P4 .0353(17) .0277(15) .0464(17) -.0040(12) .0084(14) .0053(14) F19 .083(6) .110(7) .054(5) -.042(5) .001(4) .027(5) F20 .045(5) .077(6) .157(8) .027(4) -.020(5) -.061(6) F21 .051(5) .174(9) .104(6) -.062(5) -.020(5) .078(6) F22 .050(4) .055(4) .050(4) -.016(3) -.010(3) .017(3) F24 .036(4) .061(5) .069(5) -.012(3) -.005(3) .021(4) F23 .114(8) .057(6) .206(11) .004(5) .040(8) -.041(6) P2 .0239(14) .0308(14) .0258(14) -.0001(11) .0070(11) -.0013(12) F8 .064(5) .060(5) .093(5) .009(4) .020(4) -.037(4) F10 .069(4) .027(3) .061(4) .020(3) .008(4) -.001(3) F11 .033(4) .066(5) .040(4) -.010(3) .003(3) .002(3) F9 .028(3) .079(5) .043(4) -.008(3) .011(3) -.004(3) F12 .031(3) .057(4) .047(4) .001(3) .005(3) .017(3) F7 .043(4) .128(7) .030(4) -.020(4) .002(3) .019(4) P1 .0281(17) .059(2) .050(2) -.0122(14) .0010(14) .0192(16) F1 .049(5) .098(6) .078(5) -.041(4) -.012(4) .034(5) F2 .092(6) .045(5) .154(8) -.006(4) -.023(6) .007(5) F3 .037(4) .071(5) .065(4) -.023(3) .005(3) .004(4) F4 .044(4) .145(8) .081(6) -.033(5) .026(4) -.003(5) F6 .115(7) .188(10) .053(5) -.087(7) .041(5) -.021(6) F5 .046(5) .087(6) .140(8) .005(4) -.020(5) .049(6) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_special_details sfls:_F____sigma_weight______full_matrix _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type full #ActaC _refine_ls_weighting_scheme sigma #ActaC _refine_ls_hydrogen_treatment ? #ActaC _refine_ls_extinction_method Zachariasen #ActaC _refine_ls_extinction_coef 80(439) #ActaC _refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970 _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack 0 #ActaC _refine_ls_number_reflns 7807 #ActaC _refine_ls_number_parameters 1099 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .186 #ActaC _refine_ls_R_factor_obs .084 #ActaC _refine_ls_wR_factor_all .057 #ActaC _refine_ls_wR_factor_obs .05 #ActaC _refine_ls_goodness_of_fit_all 1.349 #ActaC _refine_ls_goodness_of_fit_obs 1.792 #ActaC _refine_ls_shift/esd_max . #ActaC _refine_ls_shift/esd_mean . #ActaC _refine_diff_density_min -2.063 #ActaC _refine_diff_density_max 1.943 #ActaC _geom_special_details ? #ActaC loop_ _geom_bond_atom_site_label_1 #ActaC _geom_bond_atom_site_label_2 #ActaC _geom_bond_distance #ActaC _geom_bond_site_symmetry_1 #ActaC _geom_bond_site_symmetry_2 #ActaC _geom_bond_publ_flag #ActaC Mn1b O1b 1.785(6) . . ? Mn1b O2b 2.052(6) . . ? Mn1b O4b 2.064(5) . . ? Mn2b O1b 1.821(6) . . ? Mn2b O5b 2.022(6) . . ? Mn2b N5b 2.110(7) . . ? O2b C1b 1.292(11) . . ? O3b C1b 1.250(11) . . ? O4b C2b 1.255(11) . . ? O5b C2b 1.251(11) . . ? N4b C34b 1.486(12) . . ? N4b C20b 1.497(11) . . ? N4b C23b 1.509(12) . . ? N5b C29b 1.503(11) . . ? N5b C30b 1.534(12) . . ? N5b C33b 1.538(10) . . ? N6b C24b 1.478(12) . . ? N6b C28b 1.522(13) . . ? N6b C25b 1.530(12) . . ? C1b C3b 1.499(12) . . ? C2b C4b 1.522(12) . . ? C3b H3bb 1.007(9) . . ? C3b H3bc 1.042(9) . . ? C3b H3ba 1.079(8) . . ? C4b H4bc 1.029(10) . . ? C4b H4bb 1.035(12) . . ? C4b H4ba 1.060(12) . . ? C20b H20bb 1.036(10) . . ? C20b H20ba 1.054(9) . . ? C20b C21b 1.509(15) . . ? C21b H21ba 1.033(12) . . ? C21b H21bb 1.044(10) . . ? C21b C22b 1.513(16) . . ? C22b H22bb 1.076(11) . . ? C22b H22ba 1.086(11) . . ? C22b C23b 1.535(14) . . ? C23b H23bb 1.119(10) . . ? C23b C24b 1.532(13) . . ? C24b H24bb 1.051(11) . . ? C24b H24ba 1.057(9) . . ? C25b H25ba .998(10) . . ? C25b H25bb 1.097(12) . . ? C25b C26b 1.491(17) . . ? C26b H26bb .988(11) . . ? C26b H26ba 1.174(13) . . ? C26b C27b 1.500(18) . . ? C27b H27bb 1.046(11) . . ? C27b H27ba 1.091(10) . . ? C27b C28b 1.519(13) . . ? C28b H28bb 1.083(9) . . ? C28b C29b 1.512(13) . . ? C29b H29bb 1.038(8) . . ? C29b H29ba 1.058(10) . . ? C30b H30bb 1.037(10) . . ? C30b H30ba 1.070(9) . . ? C30b C31b 1.525(14) . . ? C31b H31bb 1.046(10) . . ? C31b H31ba 1.068(9) . . ? C31b C32b 1.506(12) . . ? C32b H32bb 1.057(9) . . ? C32b H32ba 1.076(9) . . ? C32b C33b 1.547(13) . . ? C33b H33ba 1.078(9) . . ? C33b C34b 1.507(12) . . ? C34b H34ba 1.038(9) . . ? C34b H34bb 1.055(8) . . ? P3 F15 1.515(7) . . ? P3 F18 1.540(9) . . ? P3 F16 1.550(10) . . ? P3 F17 1.558(10) . . ? P3 F14 1.560(9) . . ? P3 F13 1.580(10) . . ? N1b C19b 1.459(12) . . ? N1b C5b 1.504(10) . . ? N1b C8b 1.529(12) . . ? N2b C10b 1.492(12) . . ? N2b C13b 1.501(11) . . ? N2b C9b 1.517(11) . . ? N3b C15b 1.490(12) . . ? N3b C14b 1.492(11) . . ? N3b C18b 1.510(11) . . ? C5b H5ba 1.050(10) . . ? C5b H5bb 1.088(10) . . ? C5b C6b 1.529(13) . . ? C6b H6ba 1.056(9) . . ? C6b H6bb 1.084(10) . . ? C6b C7b 1.506(15) . . ? C7b H7ba 1.012(11) . . ? C7b H7bb 1.074(10) . . ? C7b C8b 1.554(12) . . ? C8b H8ba 1.082(9) . . ? C8b C9b 1.517(12) . . ? C9b H9bb 1.046(9) . . ? C9b H9ba 1.050(9) . . ? C10b H10ba 1.040(9) . . ? C10b H10bb 1.079(9) . . ? C10b C11b 1.528(13) . . ? C11b H11bb .991(9) . . ? C11b H11ba 1.092(9) . . ? C11b C12b 1.535(13) . . ? C12b H12ba 1.053(8) . . ? C12b H12bb 1.057(9) . . ? C12b C13b 1.541(12) . . ? C13b H13bb 1.072(9) . . ? C13b C14b 1.538(13) . . ? C14b H14ba 1.036(9) . . ? C14b H14bb 1.061(9) . . ? C15b H15bb 1.048(8) . . ? C15b H15ba 1.057(10) . . ? C15b C16b 1.510(13) . . ? C16b H16ba 1.061(9) . . ? C16b H16bb 1.095(9) . . ? C16b C17b 1.530(15) . . ? C17b H17bb 1.035(9) . . ? C17b H17ba 1.093(10) . . ? C17b C18b 1.506(13) . . ? C18b H18ba 1.048(9) . . ? C18b C19b 1.542(12) . . ? C19b H19bb 1.040(8) . . ? C19b H19ba 1.101(9) . . ? N4a C23a 1.487(12) 1_455 1_455 ? N4a C34a 1.488(12) 1_455 1_455 ? N4a C20a 1.520(10) 1_455 1_455 ? N5a C24a 1.496(11) 1_455 1_455 ? N5a C25a 1.502(12) 1_455 1_455 ? N5a C28a 1.516(12) 1_455 1_455 ? N6a C33a 1.488(12) 1_455 1_455 ? N6a C29a 1.514(12) 1_455 1_455 ? N6a C30a 1.519(12) 1_455 1_455 ? C20a H20ab 1.041(9) 1_455 1_455 ? C20a H20aa 1.078(9) 1_455 1_455 ? C20a C21a 1.485(13) 1_455 1_455 ? C21a H21ab 1.056(9) 1_455 1_455 ? C21a H21aa 1.096(11) 1_455 1_455 ? C21a C22a 1.565(15) 1_455 1_455 ? C22a H22ab 1.033(10) 1_455 1_455 ? C22a H22aa 1.055(10) 1_455 1_455 ? C22a C23a 1.510(12) 1_455 1_455 ? C23a H23ab 1.054(9) 1_455 1_455 ? C23a C24a 1.523(14) 1_455 1_455 ? C24a H24ab 1.054(10) 1_455 1_455 ? C24a H24aa 1.063(9) 1_455 1_455 ? C25a H25aa 1.058(11) 1_455 1_455 ? C25a H25ab 1.076(10) 1_455 1_455 ? C25a C26a 1.503(14) 1_455 1_455 ? C26a H26aa 1.035(13) 1_455 1_455 ? C26a H26ab 1.037(12) 1_455 1_455 ? C26a C27a 1.547(17) 1_455 1_455 ? C27a H27ab 1.032(11) 1_455 1_455 ? C27a H27aa 1.073(9) 1_455 1_455 ? C27a C28a 1.519(14) 1_455 1_455 ? C28a H28ab 1.062(10) 1_455 1_455 ? C28a C29a 1.493(14) 1_455 1_455 ? C29a H29aa 1.047(9) 1_455 1_455 ? C29a H29ab 1.069(10) 1_455 1_455 ? C30a H30aa 1.052(10) 1_455 1_455 ? C30a H30ab 1.057(9) 1_455 1_455 ? C30a C31a 1.525(15) 1_455 1_455 ? C31a H31ab 1.061(10) 1_455 1_455 ? C31a H31aa 1.065(11) 1_455 1_455 ? C31a C32a 1.548(15) 1_455 1_455 ? C32a H32ab 1.063(10) 1_455 1_455 ? C32a H32aa 1.078(10) 1_455 1_455 ? C32a C33a 1.537(13) 1_455 1_455 ? C33a H33aa 1.059(10) 1_455 1_455 ? C33a C34a 1.511(13) 1_455 1_455 ? C34a H34ab 1.051(10) 1_455 1_455 ? C34a H34aa 1.055(9) 1_455 1_455 ? P4 F20 1.538(9) . . ? P4 F19 1.556(8) . . ? P4 F23 1.573(10) . . ? P4 F21 1.586(9) . . ? P4 F22 1.593(6) . . ? P4 F24 1.618(6) . . ? Mn1a O1a 1.797(6) 2_656 2_656 ? Mn1a O4a 1.995(6) 2_656 2_656 ? Mn1a N1a 2.107(8) 2_656 2_656 ? Mn2a O1a 1.803(6) 2_656 2_656 ? Mn2a O3a 2.025(6) 2_656 2_656 ? O2a C1a 1.218(12) 2_656 2_656 ? O3a C1a 1.299(12) 2_656 2_656 ? O4a C2a 1.280(11) 2_656 2_656 ? O5a C2a 1.253(12) 2_656 2_656 ? N1a C19a 1.482(11) 2_656 2_656 ? N1a C5a 1.523(12) 2_656 2_656 ? N1a C8a 1.528(10) 2_656 2_656 ? N2a C9a 1.490(11) 2_656 2_656 ? N2a C13a 1.502(11) 2_656 2_656 ? N2a C10a 1.525(11) 2_656 2_656 ? N3a C14a 1.481(11) 2_656 2_656 ? N3a C15a 1.483(11) 2_656 2_656 ? N3a C18a 1.517(12) 2_656 2_656 ? C1a C3a 1.494(14) 2_656 2_656 ? C2a C4a 1.498(13) 2_656 2_656 ? C3a H3ac 1.029(12) 2_656 2_656 ? C3a H3ab 1.048(12) 2_656 2_656 ? C3a H3aa 1.065(11) 2_656 2_656 ? C4a H4ab 1.012(10) 2_656 2_656 ? C4a H4ac 1.042(10) 2_656 2_656 ? C4a H4aa 1.083(10) 2_656 2_656 ? C5a H5aa 1.037(9) 2_656 2_656 ? C5a H5ab 1.045(8) 2_656 2_656 ? C5a C6a 1.490(15) 2_656 2_656 ? C6a H6ab 1.020(12) 2_656 2_656 ? C6a H6aa 1.062(12) 2_656 2_656 ? C6a C7a 1.562(14) 2_656 2_656 ? C7a H7aa 1.057(10) 2_656 2_656 ? C7a H7ab 1.067(9) 2_656 2_656 ? C7a C8a 1.526(13) 2_656 2_656 ? C8a H8ab 1.069(8) 2_656 2_656 ? C8a C9a 1.508(12) 2_656 2_656 ? C9a H9aa 1.025(8) 2_656 2_656 ? C9a H9ab 1.055(8) 2_656 2_656 ? C10a H10ab 1.038(9) 2_656 2_656 ? C10a H10aa 1.040(9) 2_656 2_656 ? C10a C11a 1.476(14) 2_656 2_656 ? C11a H11aa 1.045(12) 2_656 2_656 ? C11a H11ab 1.053(10) 2_656 2_656 ? C11a C12a 1.550(14) 2_656 2_656 ? C12a H12aa 1.063(10) 2_656 2_656 ? C12a H12ab 1.102(10) 2_656 2_656 ? C12a C13a 1.534(12) 2_656 2_656 ? C13a H13aa 1.057(9) 2_656 2_656 ? C13a C14a 1.509(12) 2_656 2_656 ? C14a H14aa 1.073(9) 2_656 2_656 ? C14a H14ab 1.074(9) 2_656 2_656 ? C15a H15aa 1.033(9) 2_656 2_656 ? C15a H15ab 1.067(10) 2_656 2_656 ? C15a C16a 1.500(15) 2_656 2_656 ? C16a H16aa 1.058(10) 2_656 2_656 ? C16a H16ab 1.062(13) 2_656 2_656 ? C16a C17a 1.476(15) 2_656 2_656 ? C17a H17ab 1.047(10) 2_656 2_656 ? C17a H17aa 1.048(9) 2_656 2_656 ? C17a C18a 1.539(12) 2_656 2_656 ? C18a H18aa 1.064(9) 2_656 2_656 ? C18a C19a 1.522(14) 2_656 2_656 ? C19a H19ab 1.034(9) 2_656 2_656 ? C19a H19aa 1.042(9) 2_656 2_656 ? P2 F8 1.565(8) . . ? P2 F10 1.582(7) . . ? P2 F11 1.588(6) . . ? P2 F12 1.600(6) . . ? P2 F7 1.607(7) . . ? P2 F9 1.625(6) . . ? P1 F6 1.553(9) . . ? P1 F2 1.578(8) . . ? P1 F4 1.589(9) . . ? P1 F5 1.591(9) . . ? P1 F3 1.595(6) . . ? P1 F1 1.610(7) . . ? loop_ _geom_contact_atom_site_label_1 #ActaC _geom_contact_atom_site_label_2 #ActaC _geom_contact_distance #ActaC _geom_contact_site_symmetry_1 #ActaC _geom_contact_site_symmetry_2 #ActaC _geom_contact_publ_flag #ActaC H20aa H20ab 1.69784(13) 1_455 1_455 ? H5aa H5ab 1.69786(11) 2_656 2_656 ? H7ba H7bb 1.69790(9) . . ? H6ba H6bb 1.69790(10) . . ? H11ba H11bb 1.69797(12) . . ? H4aa H4ac 1.69799(9) 2_656 2_656 ? H25aa H25ab 1.69807(11) 1_455 1_455 ? H26aa H26ab 1.69809(10) 1_455 1_455 ? H5ba H5bb 1.69812(12) . . ? H17ba H17bb 1.69813(10) . . ? H15aa H15ab 1.69815(11) 2_656 2_656 ? H30aa H30ab 1.69817(13) 1_455 1_455 ? H12ba H12bb 1.69817(11) . . ? H34ba H34bb 1.69818(11) . . ? H12aa H12ab 1.69818(10) 2_656 2_656 ? H24aa H24ab 1.69819(12) 1_455 1_455 ? H10aa H10ab 1.69821(13) 2_656 2_656 ? H4ab H4ac 1.69821(8) 2_656 2_656 ? H3ba H3bb 1.69822(9) . . ? H29aa H29ab 1.69826(8) 1_455 1_455 ? H22aa H22ab 1.69826(9) 1_455 1_455 ? H21ba H21bb 1.69827(12) . . ? H9ba H9bb 1.69827(11) . . ? H26ba H26bb 1.69828(9) . . ? H7aa H7ab 1.69828(10) 2_656 2_656 ? H3bb H3bc 1.69828(9) . . ? H4ba H4bc 1.69828(8) . . ? H34aa H34ab 1.69828(11) 1_455 1_455 ? H32ba H32bb 1.69829(11) . . ? H3aa H3ac 1.69830(10) 2_656 2_656 ? H31ba H31bb 1.69830(13) . . ? H30ba H30bb 1.69832(8) . . ? H20ba H20bb 1.69832(13) . . ? H29ba H29bb 1.69832(11) . . ? H21aa H21ab 1.69832(10) 1_455 1_455 ? H9aa H9ab 1.69832(10) 2_656 2_656 ? H31aa H31ab 1.69833(11) 1_455 1_455 ? H11aa H11ab 1.69833(11) 2_656 2_656 ? H4aa H4ab 1.69835(13) 2_656 2_656 ? H10ba H10bb 1.69835(8) . . ? H25ba H25bb 1.69835(12) . . ? H14aa H14ab 1.69836(10) 2_656 2_656 ? H15ba H15bb 1.69837(13) . . ? H22ba H22bb 1.69837(11) . . ? H4ba H4bb 1.69837(14) . . ? H17aa H17ab 1.69838(11) 2_656 2_656 ? H24ba H24bb 1.69838(10) . . ? H4bb H4bc 1.69838(8) . . ? H32aa H32ab 1.69839(10) 1_455 1_455 ? H16ba H16bb 1.69839(12) . . ? H16aa H16ab 1.69840(9) 2_656 2_656 ? H27aa H27ab 1.69841(10) 1_455 1_455 ? H3ab H3ac 1.69844(8) 2_656 2_656 ? H3ba H3bc 1.69844(12) . . ? H19ba H19bb 1.69845(9) . . ? H19aa H19ab 1.69846(12) 2_656 2_656 ? H14ba H14bb 1.69848(10) . . ? H27ba H27bb 1.69856(9) . . ? H3aa H3ab 1.69861(11) 2_656 2_656 ? H6aa H6ab 1.69868(9) 2_656 2_656 ? C26b H25ba 1.902(13) . . ? H10ba H9bb 1.95099(13) . . ? H12aa H4ab 1.96758(10) 2_656 1_454 ? N2b H9bb 1.988(7) . . ? N2b H9ba 1.991(7) . . ? C8b H9ba 2.028(9) . . ? N2a H9aa 2.053(7) 2_656 2_656 ? C11a H10aa 2.053(10) 2_656 2_656 ? C28b H29bb 2.058(9) . . ? C11a H10ab 2.058(11) 2_656 2_656 ? N1a H19ab 2.063(7) 2_656 2_656 ? H23bb H28bb 2.06349(12) . . ? C16a H17aa 2.067(13) 2_656 2_656 ? C26b H27bb 2.069(13) . . ? N4b H34ba 2.070(7) . . ? N2a H9ab 2.071(7) 2_656 2_656 ? N6b H24bb 2.073(8) . . ? N1b H19bb 2.076(7) . . ? N1a H19aa 2.077(6) 2_656 2_656 ? C17a H16ab 2.078(10) 2_656 2_656 ? C14a H13aa 2.081(9) 2_656 2_656 ? N6a H33aa 2.082(7) 1_455 1_455 ? C9a H8ab 2.083(8) 2_656 2_656 ? N4a H34ab 2.083(7) 1_455 1_455 ? C18a H19aa 2.083(9) 2_656 2_656 ? C17b H18ba 2.083(10) . . ? N4a H34aa 2.083(8) 1_455 1_455 ? N3b H14ba 2.085(6) . . ? C33b H34ba 2.085(9) . . ? F13 F14 2.085(14) . . ? H23ab H28ab 2.08563(10) 1_455 1_455 ? C17a H16aa 2.088(9) 2_656 2_656 ? C28b H29ba 2.088(10) . . ? H6ab H31ab 2.08859(14) 2_656 1_464 ? C16a H17ab 2.089(12) 2_656 2_656 ? C1b H3bb 2.089(9) . . ? C22b H21ba 2.089(12) . . ? C8a H9aa 2.090(8) 2_656 2_656 ? C1b H3bc 2.090(9) . . ? C2a H4ab 2.090(9) 2_656 2_656 ? N3b H14bb 2.091(6) . . ? N4a H23ab 2.091(7) 1_455 1_455 ? H23bb H33ba 2.09195(12) . . ? C16a H15aa 2.093(13) 2_656 2_656 ? C21a H20ab 2.094(11) 1_455 1_455 ? N6b H24ba 2.095(8) . . ? N4b H34bb 2.095(7) . . ? C21b H20bb 2.095(11) . . ? C29a H28ab 2.096(10) 1_455 1_455 ? N2b H10ba 2.096(7) . . ? C17a H18aa 2.096(8) 2_656 2_656 ? C16a H15ab 2.097(11) 2_656 2_656 ? C2a H4ac 2.097(9) 2_656 2_656 ? N5a H24ab 2.097(8) 1_455 1_455 ? C18a H19ab 2.097(9) 2_656 2_656 ? N1b H19ba 2.098(7) . . ? C1a H3ac 2.098(9) 2_656 2_656 ? C33a H34ab 2.099(9) 1_455 1_455 ? C28a H29ab 2.099(10) 1_455 1_455 ? C14b H13bb 2.100(9) . . ? C22b H21bb 2.100(11) . . ? C23b H24bb 2.102(10) . . ? N1a H5aa 2.102(7) 2_656 2_656 ? C28a H29aa 2.103(9) 1_455 1_455 ? N1a H5ab 2.103(7) 2_656 2_656 ? C6a H5aa 2.104(12) 2_656 2_656 ? C22a H23ab 2.106(8) 1_455 1_455 ? N4b H20bb 2.106(7) . . ? N5a H24aa 2.106(7) 1_455 1_455 ? C1a H3ab 2.107(9) 2_656 2_656 ? C13a H14ab 2.107(9) 2_656 2_656 ? C25a H26aa 2.107(10) 1_455 1_455 ? C2b H4bc 2.107(8) . . ? H8ba H13bb 2.10738(12) . . ? C1b H3ba 2.107(9) . . ? N2b H10bb 2.108(7) . . ? C1a H3aa 2.108(9) 2_656 2_656 ? C33b H34bb 2.108(8) . . ? N5b H29bb 2.109(7) . . ? N3a H15aa 2.109(7) 2_656 2_656 ? C6b H7ba 2.110(11) . . ? N6a H29ab 2.110(7) 1_455 1_455 ? C6a H5ab 2.110(11) 2_656 2_656 ? N6a H29aa 2.110(7) 1_455 1_455 ? N3a H14aa 2.110(7) 2_656 2_656 ? C21b H20ba 2.110(12) . . ? N5a H28ab 2.111(8) 1_455 1_455 ? C2b H4bb 2.111(9) . . ? C16b H15bb 2.112(9) . . ? C34a H33aa 2.112(10) 1_455 1_455 ? C34b H33ba 2.112(9) . . ? C32b H31bb 2.112(9) . . ? C24a H23ab 2.113(10) 1_455 1_455 ? C10a H11aa 2.113(9) 2_656 2_656 ? C13b H14ba 2.114(9) . . ? N3a H14ab 2.114(7) 2_656 2_656 ? C32b H31ba 2.115(8) . . ? C23a H24ab 2.115(10) 1_455 1_455 ? C33a H34aa 2.117(9) 1_455 1_455 ? H33ba H28bb 2.11735(12) . . ? C16b H15ba 2.118(10) . . ? N5b H30bb 2.118(7) . . ? C12a H13aa 2.119(9) 2_656 2_656 ? N3b H15ba 2.119(7) . . ? N5a H25aa 2.119(8) 1_455 1_455 ? F13 F15 2.119(10) . . ? C10a H11ab 2.120(9) 2_656 2_656 ? N4b H20ba 2.120(7) . . ? C8a H9ab 2.121(8) 2_656 2_656 ? C2a H4aa 2.121(9) 2_656 2_656 ? C23a H24aa 2.121(10) 1_455 1_455 ? C19b H18ba 2.122(9) . . ? N5a H25ab 2.122(8) 1_455 1_455 ? C5a H6ab 2.122(9) 2_656 2_656 ? N6b H25ba 2.123(7) . . ? C29b H28bb 2.123(9) . . ? C28a H27aa 2.124(9) 1_455 1_455 ? N5b H29ba 2.124(7) . . ? C2b H4ba 2.124(8) . . ? N3b H15bb 2.124(7) . . ? N1b H5ba 2.126(7) . . ? C27b H26bb 2.126(11) . . ? C25a H26ab 2.126(9) 1_455 1_455 ? C33b H32bb 2.126(9) . . ? C27b H26ba 2.126(12) . . ? C27b H28bb 2.127(10) . . ? C7a H8ab 2.127(9) 2_656 2_656 ? C31a H30ab 2.127(10) 1_455 1_455 ? C21a H20aa 2.127(10) 1_455 1_455 ? C28a H27ab 2.127(10) 1_455 1_455 ? C8a H7ab 2.128(8) 2_656 2_656 ? N3a H15ab 2.128(7) 2_656 2_656 ? C12a H11aa 2.128(10) 2_656 2_656 ? C6b H7bb 2.128(10) . . ? C13a H14aa 2.129(8) 2_656 2_656 ? N2b H13bb 2.129(7) . . ? H14aa H4ab 2.12955(14) 2_656 1_454 ? C20b H21ba 2.130(10) . . ? C23a H22ab 2.130(8) 1_455 1_455 ? C12b H11ba 2.131(9) . . ? Mn2b O3b 2.131(6) . . ? N5b H30ba 2.131(7) . . ? N2a H10aa 2.131(7) 2_656 2_656 ? C12b H11bb 2.131(9) . . ? C19a H18aa 2.132(10) 2_656 2_656 ? C9b H8ba 2.133(9) . . ? C5a H6aa 2.134(10) 2_656 2_656 ? C8b H7ba 2.134(8) . . ? C13b H12ba 2.135(8) . . ? C24b H23bb 2.135(10) . . ? C21a H22ab 2.136(11) 1_455 1_455 ? Mn1a O2a 2.136(6) 2_656 2_656 ? N2a H13aa 2.137(7) 2_656 2_656 ? C31a H30aa 2.137(10) 1_455 1_455 ? N6b H25bb 2.139(8) . . ? C27a H26ab 2.140(11) 1_455 1_455 ? C8a H7aa 2.140(8) 2_656 2_656 ? C25b H26bb 2.141(10) . . ? C23a H22aa 2.141(9) 1_455 1_455 ? N6a H30aa 2.141(7) 1_455 1_455 ? C16b H17bb 2.142(10) . . ? F16 F14 2.142(12) . . ? C18a H17aa 2.143(8) 2_656 2_656 ? C18b H19ba 2.143(9) . . ? C11b H10ba 2.143(10) . . ? C20b H21bb 2.144(9) . . ? C13b H12bb 2.144(9) . . ? N4a H20ab 2.145(6) 1_455 1_455 ? N2a H10ab 2.146(7) 2_656 2_656 ? C7a H6aa 2.146(9) 2_656 2_656 ? Mn2a N5a 2.146(8) 2_656 2_656 ? F17 F18 2.146(14) . . ? N5b H33ba 2.146(7) . . ? N1b H5bb 2.146(7) . . ? N6a H30ab 2.147(7) 1_455 1_455 ? C26a H25aa 2.147(11) 1_455 1_455 ? C10b H11bb 2.147(9) . . ? C13b H14bb 2.147(9) . . ? C28b H27bb 2.148(9) . . ? C5b H6bb 2.148(9) . . ? C18b H19bb 2.149(8) . . ? F17 F15 2.150(11) . . ? C5b H6ba 2.151(9) . . ? C26a H25ab 2.152(11) 1_455 1_455 ? C31b H32bb 2.153(9) . . ? Mn1a N2a 2.153(7) 2_656 2_656 ? C16b H17ba 2.154(10) . . ? F16 F18 2.155(13) . . ? N1b H8ba 2.155(7) . . ? C31a H32ab 2.155(11) 1_455 1_455 ? C7a H6ab 2.155(9) 2_656 2_656 ? C6b H5ba 2.155(9) . . ? C27a H26aa 2.155(11) 1_455 1_455 ? C11b H12bb 2.155(10) . . ? C23b H24ba 2.157(9) . . ? C15a H16ab 2.157(10) 2_656 2_656 ? C33b H32ba 2.157(9) . . ? H23ab H33aa 2.15730(10) 1_455 1_455 ? C20a H21aa 2.158(9) 1_455 1_455 ? C15a H16aa 2.158(9) 2_656 2_656 ? N4a H20aa 2.159(7) 1_455 1_455 ? C18b H17ba 2.160(9) . . ? Mn2a N6a 2.160(7) 2_656 2_656 ? C15b H16ba 2.161(9) . . ? C20a H21ab 2.161(8) 1_455 1_455 ? C12b H13bb 2.161(9) . . ? C27a H28ab 2.161(10) 1_455 1_455 ? C32b H33ba 2.162(9) . . ? C7b H6ba 2.165(10) . . ? C18b H17bb 2.165(9) . . ? C32a H31aa 2.166(11) 1_455 1_455 ? C25b H26ba 2.166(10) . . ? H18ba H13bb 2.16579(15) . . ? Mn2a O5a 2.166(6) 2_656 2_656 ? C30b H31bb 2.168(10) . . ? C23b H22ba 2.168(10) . . ? C8b H7bb 2.169(8) . . ? C10b H11ba 2.169(9) . . ? N1a H8ab 2.169(7) 2_656 2_656 ? N3b H18ba 2.170(7) . . ? C30a H31aa 2.170(10) 1_455 1_455 ? C18a H17ab 2.171(9) 2_656 2_656 ? C15b H16bb 2.171(9) . . ? C32a H33aa 2.171(10) 1_455 1_455 ? C12a H11ab 2.175(9) 2_656 2_656 ? C31b H30bb 2.175(10) . . ? N6b H28bb 2.175(8) . . ? H18aa H8ab 2.17648(11) 2_656 2_656 ? C26b H27ba 2.177(13) . . ? C21a H22aa 2.178(11) 1_455 1_455 ? F2 F4 2.179(12) . . ? H8ba H9ba 2.17877(14) . . ? C31a H32aa 2.180(10) 1_455 1_455 ? C31b H32ba 2.181(9) . . ? C7b H8ba 2.181(10) . . ? C28b H27ba 2.182(9) . . ? C26a H27aa 2.182(12) 1_455 1_455 ? H13aa H18aa 2.18343(13) 2_656 2_656 ? C26a H27ab 2.183(13) 1_455 1_455 ? C31b H30ba 2.184(10) . . ? C6a H7ab 2.185(11) 2_656 2_656 ? C30b H31ba 2.185(10) . . ? F19 F23 2.185(12) . . ? C23b H22bb 2.186(9) . . ? C17b H16ba 2.187(10) . . ? C30a H31ab 2.187(10) 1_455 1_455 ? F21 F23 2.187(14) . . ? C7b H6bb 2.188(10) . . ? C11b H10bb 2.188(10) . . ? N3a H18aa 2.189(7) 2_656 2_656 ? N4b H23bb 2.190(7) . . ? C33a H32ab 2.190(9) 1_455 1_455 ? C17b H16bb 2.191(10) . . ? C11b H12ba 2.192(9) . . ? H33aa H28ab 2.19168(17) 1_455 1_455 ? C32a H31ab 2.193(10) 1_455 1_455 ? Mn2b N4b 2.193(7) . . ? C21b H22bb 2.195(12) . . ? C13a H12ab 2.196(8) 2_656 2_656 ? C11a H12ab 2.196(11) 2_656 2_656 ? F16 F17 2.197(17) . . ? H13bb H9ba 2.19707(13) . . ? C6b H5bb 2.198(10) . . ? C22a H21aa 2.199(11) 1_455 1_455 ? C22a H21ab 2.199(10) 1_455 1_455 ? C21b H22ba 2.200(11) . . ? F1 F6 2.203(11) . . ? C13a H12aa 2.205(9) 2_656 2_656 ? C22b H23bb 2.205(11) . . ? F6 F5 2.206(13) . . ? C11a H12aa 2.207(10) 2_656 2_656 ? F13 F17 2.209(12) . . ? H7ab H9aa 2.21028(11) 2_656 2_656 ? F19 F20 2.211(12) . . ? H15bb H34bb 2.21079(18) . 1_455 ? C6a H7aa 2.211(11) 2_656 2_656 ? F20 F24 2.211(9) . . ? C33a H32aa 2.214(9) 1_455 1_455 ? F10 F12 2.215(8) . . ? H5ba H20bb 2.21902(11) . . ? F21 F22 2.219(10) . . ? O4b O5b 2.221(9) . . ? Mn2a N4a 2.222(7) 2_656 2_656 ? Mn2b N6b 2.222(8) . . ? F15 F18 2.225(11) . . ? H21ba H24bb 2.22602(12) . . ? H25ba H26bb 2.22681(17) . . ? F20 F22 2.228(10) . . ? H8ba H18ba 2.22800(13) . . ? F1 F2 2.230(10) . . ? F3 F5 2.230(9) . . ? F10 F9 2.230(8) . . ? H16ba H25bb 2.23413(14) . . ? O2a O3a 2.234(9) 2_656 2_656 ? F3 F4 2.237(10) . . ? H17ab H18aa 2.23909(12) 2_656 2_656 ? H16aa H17aa 2.24061(12) 2_656 2_656 ? F19 F24 2.241(9) . . ? O4a O5a 2.241(9) 2_656 2_656 ? F11 F12 2.242(8) . . ? H5bb H19ba 2.24229(14) . . ? O2b O3b 2.244(9) . . ? H16ab H17ab 2.24354(11) 2_656 2_656 ? F16 F13 2.244(15) . . ? F22 F23 2.245(11) . . ? F8 F11 2.245(9) . . ? H19aa H5ab 2.24525(15) 2_656 2_656 ? F8 F12 2.247(9) . . ? F15 F14 2.247(12) . . ? H29bb H27bb 2.24865(17) . . ? F8 F7 2.251(10) . . ? O2a H5aa 2.251(6) 2_656 2_656 ? F10 F11 2.255(8) . . ? F20 F21 2.256(13) . . ? H8ab H7aa 2.25721(13) 2_656 2_656 ? H32bb H34ba 2.25767(14) . . ? F21 F24 2.258(10) . . ? F24 F23 2.258(11) . . ? H23ab H22aa 2.25781(13) 1_455 1_455 ? H17aa H19aa 2.25958(13) 2_656 2_656 ? H16ba H19ba 2.25982(11) . . ? F4 F5 2.262(12) . . ? F9 F7 2.263(9) . . ? F8 F9 2.263(9) . . ? F3 F6 2.263(10) . . ? H15ba H25bb 2.26374(14) . . ? F19 F22 2.266(10) . . ? H13aa H8ab 2.26984(14) 2_656 2_656 ? H26aa H29ab 2.27014(18) 1_455 1_455 ? F2 F3 2.272(10) . . ? F1 F4 2.272(10) . . ? F10 F7 2.272(9) . . ? H31aa H34ab 2.27201(14) 1_455 1_455 ? H20aa H34ab 2.27217(14) 1_455 1_455 ? Mn1a N3a 2.274(7) 2_656 2_656 ? F2 F6 2.275(12) . . ? H12bb H13bb 2.27730(11) . . ? F11 F7 2.281(8) . . ? F1 F5 2.282(11) . . ? H28bb H27ba 2.28281(11) . . ? H10ab H11ab 2.28284(15) 2_656 2_656 ? H22ab H24aa 2.28680(13) 1_455 1_455 ? H10aa H11aa 2.28772(18) 2_656 2_656 ? H32ba H33ba 2.28913(11) . . ? H12ba H14ba 2.28927(16) . . ? F9 F12 2.291(7) . . ? H11aa H20aa 2.29112(13) 2_656 2_656 ? H8ab H9ab 2.29264(15) 2_656 2_656 ? H25bb H24bb 2.29411(14) . . ? C26b H25bb 2.300(13) . . ? H30ba H29bb 2.30142(16) . . ? O3b H30bb 2.303(6) . . ? H7bb H8ba 2.30753(11) . . ? H11aa H14ab 2.30772(15) 2_656 2_656 ? H5bb H20bb 2.31237(13) . . ? H21aa H34aa 2.31278(13) 1_455 1_455 ? H27ba H26ba 2.31632(14) . . ? H27bb H26bb 2.32024(12) . . ? H21ba H20bb 2.32735(15) . . ? H21bb H20ba 2.32772(12) . . ? H17ab H25aa 2.32998(18) 2_656 1_454 ? H14ab H15ab 2.33052(14) 2_656 2_656 ? H31ba H29ba 2.33052(12) . . ? H19ab H6aa 2.33242(15) 2_656 2_656 ? C10b H9bb 2.333(9) . . ? H13aa H14aa 2.33261(15) 2_656 2_656 ? C8b H9bb 2.334(9) . . ? H29ba H28bb 2.33443(14) . . ? O2a C3a 2.334(12) 2_656 2_656 ? H10aa H20aa 2.33520(12) 2_656 2_656 ? H18aa H19ab 2.33985(17) 2_656 2_656 ? H6bb H19bb 2.34076(12) . . ? H11ba H12ba 2.34160(15) . . ? H15bb H16bb 2.34439(14) . . ? H33ba H34bb 2.34532(13) . . ? H13bb H14bb 2.34620(12) . . ? C15a C17a 2.347(13) 2_656 2_656 ? H17bb H18ba 2.34789(16) . . ? H11bb H12bb 2.34820(14) . . ? H15ba H16ba 2.34889(14) . . ? C5a C7a 2.352(13) 2_656 2_656 ? H27ab H28ab 2.35408(18) 1_455 1_455 ? H12ab H13aa 2.35587(13) 2_656 2_656 ? C21b C23b 2.357(14) . . ? O4a C4a 2.358(11) 2_656 2_656 ? C30a C32a 2.358(14) 1_455 1_455 ? C10a C12a 2.359(13) 2_656 2_656 ? C10b C13b 2.359(13) . . ? H29aa H28ab 2.35940(14) 1_455 1_455 ? C25a C27a 2.360(14) 1_455 1_455 ? H10ba F17 2.360(10) . 2_656 ? H25ab H24ab 2.36052(14) 1_455 1_455 ? H15aa H16aa 2.36106(13) 2_656 2_656 ? H15ab H16ab 2.36169(13) 2_656 2_656 ? H23ab H24ab 2.3622(2) 1_455 1_455 ? C10b C12b 2.363(13) . . ? C15b C17b 2.364(15) . . ? H25ab H24aa 2.36482(13) 1_455 1_455 ? H25ab H26ab 2.36530(13) 1_455 1_455 ? H34bb H20ba 2.36538(14) . . ? H25aa H26aa 2.36578(17) 1_455 1_455 ? C5b C7b 2.366(14) . . ? C20a C23a 2.367(13) 1_455 1_455 ? H32bb H31bb 2.36750(15) . . ? H10ba H29ba 2.36768(13) . 2_656 ? F14 F18 2.369(12) . . ? H34aa H33aa 2.36923(14) 1_455 1_455 ? H15ab H31aa 2.36957(18) 2_656 2_656 ? C30b C32b 2.370(13) . . ? H32ba H31ba 2.37115(13) . . ? H34ba H20ba 2.37129(18) . . ? C15a C18a 2.373(14) 2_656 2_656 ? C20a C22a 2.373(13) 1_455 1_455 ? C20b C22b 2.374(16) . . ? N3a C16a 2.375(13) 2_656 2_656 ? O3a C3a 2.376(12) 2_656 2_656 ? O3b C3b 2.376(10) . . ? C16b C18b 2.376(13) . . ? O5b C4b 2.377(11) . . ? H6ab H5aa 2.37734(12) 2_656 2_656 ? O4b C4b 2.377(10) . . ? O2b C3b 2.380(10) . . ? O5a C4a 2.380(11) 2_656 2_656 ? H18ba H19bb 2.38096(14) . . ? H22ab H21ab 2.38207(15) 1_455 1_455 ? N4a C21a 2.383(11) 1_455 1_455 ? H10ab H9aa 2.38416(14) 2_656 2_656 ? N3b C17b 2.385(13) . . ? H10aa H20ab 2.38477(15) 2_656 2_656 ? H22aa H21aa 2.38621(12) 1_455 1_455 ? H6aa H5ab 2.38667(15) 2_656 2_656 ? N3b C16b 2.387(12) . . ? H5bb H21ba 2.38744(15) . . ? H7ab H6ab 2.38938(12) 2_656 2_656 ? H6ba H7ba 2.38996(13) . . ? C25b C27b 2.390(17) . . ? H21ba H22ba 2.39072(15) . . ? H6bb H7bb 2.39276(17) . . ? N5b C31b 2.393(12) . . ? N1b C6b 2.394(11) . . ? C20b C23b 2.395(14) . . ? H7aa H6aa 2.39596(12) 2_656 2_656 ? H21bb H22bb 2.39762(12) . . ? H24ab H28ab 2.39898(12) 1_455 1_455 ? C26a C28a 2.400(15) 1_455 1_455 ? C11a C13a 2.401(13) 2_656 2_656 ? N5a C27a 2.401(12) 1_455 1_455 ? H30ab H31ab 2.40143(18) 1_455 1_455 ? C5b C8b 2.403(13) . . ? H30aa H31aa 2.40590(16) 1_455 1_455 ? N6b C26b 2.406(14) . . ? N5a C26a 2.406(14) 1_455 1_455 ? C16a C18a 2.407(15) 2_656 2_656 ? C5a C8a 2.407(12) 2_656 2_656 ? C25b C28b 2.407(15) . . ? H23bb H24ba 2.40721(15) . . ? N2a C12a 2.408(12) 2_656 2_656 ? C34b H20ba 2.408(9) . . ? H21ab H20ab 2.40886(16) 1_455 1_455 ? H16bb H17bb 2.40964(12) . . ? H26ba H24ba 2.40991(12) . . ? N6a C32a 2.411(13) 1_455 1_455 ? N4b C21b 2.411(12) . . ? N2a C11a 2.411(12) 2_656 2_656 ? C31a C33a 2.411(13) 1_455 1_455 ? H11ba H10bb 2.41123(14) . . ? H16ba H17ba 2.41147(14) . . ? C26b C28b 2.412(15) . . ? C24a H25ab 2.412(10) 1_455 1_455 ? N2b C11b 2.412(12) . . ? H21aa H20aa 2.41279(16) 1_455 1_455 ? C13b H9ba 2.413(8) . . ? H11bb H9ba 2.41466(12) . . ? H33aa F13 2.415(8) 1_455 2_646 ? C30a C33a 2.415(13) 1_455 1_455 ? H30ab H29aa 2.41635(14) 1_455 1_455 ? C21a C23a 2.416(13) 1_455 1_455 ? H11bb H10ba 2.41774(14) . . ? H26ab H27ab 2.41844(12) 1_455 1_455 ? H26aa H27aa 2.41883(13) 1_455 1_455 ? O3b H34ba 2.420(6) . . ? H9ab H30ab 2.4211(2) 2_656 2_756 ? C5b C19b 2.422(13) . . ? H28ab F16 2.423(11) 1_455 2_646 ? H5ba H6ba 2.42277(18) . . ? N1a C6a 2.423(14) 2_656 2_656 ? O5a H29ab 2.423(6) 2_656 2_656 ? H22bb H23bb 2.42328(16) . . ? C20b C34b 2.423(13) . . ? C15b C18b 2.423(13) . . ? H32ab H33aa 2.42395(12) 1_455 1_455 ? H15bb H14ba 2.4250(2) . . ? H5bb H6bb 2.42531(14) . . ? C10a C13a 2.426(12) 2_656 2_656 ? C6b C8b 2.426(12) . . ? C25a C28a 2.427(14) 1_455 1_455 ? C24a H28ab 2.430(9) 1_455 1_455 ? N6a C31a 2.430(13) 1_455 1_455 ? O5b H29bb 2.431(7) . . ? N4a C24a 2.433(12) 1_455 1_455 ? H10ab H9ab 2.43370(17) 2_656 2_656 ? H31ab H32ab 2.43593(15) 1_455 1_455 ? H29aa H33aa 2.43649(11) 1_455 1_455 ? O2a H9aa 2.437(6) 2_656 2_656 ? H31aa H32aa 2.43792(13) 1_455 1_455 ? C5a C19a 2.438(13) 2_656 2_656 ? C11b C13b 2.439(13) . . ? C30b C33b 2.440(12) . . ? N4b C22b 2.441(13) . . ? H11aa H12aa 2.44183(12) 2_656 2_656 ? N3a C17a 2.442(11) 2_656 2_656 ? N4a C22a 2.442(11) 1_455 1_455 ? H15aa H30aa 2.44325(15) 2_656 2_656 ? C9b C10b 2.444(13) . . ? C31b C33b 2.446(13) . . ? H15bb H14bb 2.44600(15) . . ? H11ab H12ab 2.44613(15) 2_656 2_656 ? N1a C7a 2.447(12) 2_656 2_656 ? C24a C25a 2.448(14) 1_455 1_455 ? C14b C15b 2.448(13) . . ? N6b C29b 2.448(13) . . ? N5b C32b 2.448(11) . . ? C14a C15a 2.449(12) 2_656 2_656 ? H19ab H8ab 2.44971(12) 2_656 2_656 ? O2a H3ac 2.452(6) 2_656 2_656 ? C9a C10a 2.455(13) 2_656 2_656 ? C20a C34a 2.455(12) 1_455 1_455 ? C29a H33aa 2.458(10) 1_455 1_455 ? H13aa H9ab 2.45791(13) 2_656 2_656 ? N3a C19a 2.458(12) 2_656 2_656 ? N6b C27b 2.459(14) . . ? N2b C12b 2.460(11) . . ? C24b C25b 2.463(13) . . ? C19a H5ab 2.464(10) 2_656 2_656 ? H30ab H29ab 2.46526(17) 1_455 1_455 ? N1b C7b 2.466(12) . . ? H14aa H16ab 2.46836(14) 2_656 2_656 ? H23ab H34aa 2.46858(16) 1_455 1_455 ? N5a C29a 2.469(12) 1_455 1_455 ? C14b H15bb 2.469(10) . . ? N6a C34a 2.469(11) 1_455 1_455 ? C9a H10ab 2.469(8) 2_656 2_656 ? N4b C33b 2.470(12) . . ? C6a C8a 2.472(14) 2_656 2_656 ? C24a C28a 2.475(12) 1_455 1_455 ? O5b H4ba 2.475(5) . . ? C34a H23ab 2.476(10) 1_455 1_455 ? H31ba H30ba 2.47676(15) . . ? C29b C30b 2.477(14) . . ? H15ba H25ba 2.47702(12) . . ? O2b H3bb 2.477(6) . . ? C29a C30a 2.477(15) 1_455 1_455 ? H31bb H30bb 2.47888(14) . . ? C23b C34b 2.479(13) . . ? C8a C19a 2.481(11) 2_656 2_656 ? N6b C23b 2.481(11) . . ? N2a C8a 2.482(11) 2_656 2_656 ? H27aa H29ab 2.48339(12) 1_455 1_455 ? C23a C34a 2.486(13) 1_455 1_455 ? H30bb H26bb 2.4877(2) . 2_656 ? N4b C24b 2.488(12) . . ? N2b C14b 2.489(11) . . ? C14b C18b 2.490(12) . . ? H18ba H14bb 2.48984(15) . . ? C9b H13bb 2.490(9) . . ? N3a C13a 2.490(11) 2_656 2_656 ? C9b C13b 2.491(12) . . ? C27a C29a 2.492(15) 1_455 1_455 ? C14a C18a 2.492(13) 2_656 2_656 ? C29a H30ab 2.493(10) 1_455 1_455 ? N1a C9a 2.495(10) 2_656 2_656 ? H33ba H29ba 2.49536(14) . . ? C9a H7ab 2.496(9) 2_656 2_656 ? C8b C19b 2.496(13) . . ? N1b C9b 2.496(11) . . ? N4a C33a 2.497(11) 1_455 1_455 ? N1b C18b 2.497(11) . . ? H23bb H34bb 2.49750(15) . . ? N3b C19b 2.498(10) . . ? N3b C13b 2.499(12) . . ? C29b H33ba 2.499(8) . . ? O4a H19aa 2.499(6) 2_656 2_656 ? N1a C18a 2.500(11) 2_656 2_656 ? N2a C14a 2.501(11) 2_656 2_656 ? C32a C34a 2.501(13) 1_455 1_455 ? N5b C34b 2.502(10) . . ? C19b H5bb 2.503(9) . . ? C9b H10ba 2.504(9) . . ? N6a C28a 2.504(12) 1_455 1_455 ? C29a C33a 2.506(14) 1_455 1_455 ? C24b C28b 2.507(14) . . ? O5a H4ac 2.507(6) 2_656 2_656 ? C19a H8ab 2.508(9) 2_656 2_656 ? N2b C8b 2.509(10) . . ? C29b H30ba 2.509(9) . . ? C19b H8ba 2.510(9) . . ? C9a C13a 2.510(12) 2_656 2_656 ? O1a H10aa 2.511(5) 2_656 2_656 ? H10bb H27ba 2.51094(14) . 2_656 ? C9b H7ba 2.512(8) . . ? C27b C29b 2.513(14) . . ? C17b C19b 2.515(13) . . ? N5b C28b 2.516(12) . . ? N5a C23a 2.517(12) 1_455 1_455 ? C22a C24a 2.519(13) 1_455 1_455 ? H7ba H9bb 2.51944(17) . . ? C14b H12ba 2.520(9) . . ? O3a H25aa 2.521(6) 2_656 2_656 ? C19a H17aa 2.522(8) 2_656 2_656 ? H17ba H19ba 2.52163(16) . . ? C7a C9a 2.523(13) 2_656 2_656 ? C14a H15ab 2.523(8) 2_656 2_656 ? C29b C33b 2.525(12) . . ? C12a C14a 2.525(12) 2_656 2_656 ? C22b C24b 2.525(14) . . ? O4a H4aa 2.527(5) 2_656 2_656 ? C29b H27bb 2.527(9) . . ? C34b H23bb 2.529(9) . . ? C34b H32bb 2.529(9) . . ? C7b C9b 2.530(12) . . ? H14bb H34ba 2.53215(16) . 1_455 ? C29a H27aa 2.534(10) 1_455 1_455 ? C34a H20aa 2.535(9) 1_455 1_455 ? C24a H22ab 2.536(9) 1_455 1_455 ? H8ba H19bb 2.53713(19) . . ? C17a C19a 2.540(13) 2_656 2_656 ? H22ba H24ba 2.54122(14) . . ? H27aa H29aa 2.5422(2) 1_455 1_455 ? C9a H13aa 2.544(8) 2_656 2_656 ? C24b H25bb 2.548(9) . . ? O3a H24aa 2.551(6) 2_656 2_656 ? C10a H9aa 2.553(9) 2_656 2_656 ? C14b H18ba 2.556(9) . . ? O3b H3bc 2.557(6) . . ? C24b H28bb 2.557(11) . . ? C12b C14b 2.559(13) . . ? C32b C34b 2.564(13) . . ? H17ba H19bb 2.56774(14) . . ? C27b H29bb 2.570(10) . . ? C14a H18aa 2.571(9) 2_656 2_656 ? O4b H4bc 2.572(5) . . ? H32aa H34ab 2.57302(16) 1_455 1_455 ? H11ba H31ba 2.5748(2) . 2_656 ? C32a H34ab 2.575(9) 1_455 1_455 ? H20ab F15 2.577(7) 1_455 2_546 ? H14ab H31aa 2.57681(18) 2_656 2_656 ? C20b H34ba 2.577(9) . . ? C27a H29ab 2.577(11) 1_455 1_455 ? H10aa H11ab 2.58539(18) 2_656 2_656 ? C19b H17ba 2.587(9) . . ? C17b H19ba 2.590(9) . . ? H16aa H17ab 2.5900(2) 2_656 2_656 ? H10ab F14 2.591(8) 2_656 . ? H14aa H18aa 2.59164(13) 2_656 2_656 ? H28bb H24ba 2.59249(16) . . ? O5a H26aa 2.593(6) 2_656 2_656 ? O1a H30aa 2.597(5) 2_656 2_656 ? C15b H14ba 2.599(9) . . ? C24b H22ba 2.599(9) . . ? O5a H25aa 2.599(6) 2_656 2_656 ? C12a H14ab 2.606(9) 2_656 2_656 ? C30a H29ab 2.608(10) 1_455 1_455 ? C25a H24aa 2.608(10) 1_455 1_455 ? H15ab H16aa 2.6113(2) 2_656 2_656 ? H6ab H5ab 2.61146(19) 2_656 2_656 ? H25bb H26ba 2.61255(16) . . ? H3bc H26bb 2.61339(18) . 2_656 ? H22ba H24bb 2.61510(15) . . ? C5b H19ba 2.615(9) . . ? O3a H3ab 2.616(6) 2_656 2_656 ? C17a H19aa 2.618(10) 2_656 2_656 ? C7a H9aa 2.619(10) 2_656 2_656 ? C20a H34ab 2.620(8) 1_455 1_455 ? C22b H24bb 2.620(11) . . ? H17ba H18ba 2.6208(2) . . ? H23ab F16 2.621(9) 1_455 2_646 ? H14bb H34bb 2.62169(15) . 1_455 ? C8a H19ab 2.622(8) 2_656 2_656 ? C27b H25ba 2.622(11) . . ? H21ab H20aa 2.6238(2) 1_455 1_455 ? H31ab H32aa 2.6262(2) 1_455 1_455 ? C5a H19aa 2.629(9) 2_656 2_656 ? H5bb H6ba 2.63098(15) . . ? H21bb H20bb 2.63306(13) . . ? H32aa H34aa 2.63307(12) 1_455 1_455 ? H15ab H31ab 2.63396(15) 2_656 2_656 ? C2a H30aa 2.634(9) 2_656 2_656 ? C22a H24aa 2.636(10) 1_455 1_455 ? H21bb H22ba 2.63635(17) . . ? C23a H28ab 2.637(8) 1_455 1_455 ? C34a H32aa 2.637(9) 1_455 1_455 ? H12aa H14ab 2.63843(16) 2_656 2_656 ? C28a H24ab 2.639(9) 1_455 1_455 ? H11ab F15 2.639(7) 2_656 . ? H26ab H27aa 2.63938(16) 1_455 1_455 ? H11ba H29ba 2.64065(16) . 2_656 ? H28ab F14 2.641(10) 1_455 2_646 ? H11ab H12aa 2.64134(16) 2_656 2_656 ? C5a H19ab 2.643(9) 2_656 2_656 ? C23b H34bb 2.646(10) . . ? C13a H9ab 2.647(9) 2_656 2_656 ? H20aa F15 2.647(6) 1_455 2_546 ? H4ac H29ab 2.64741(19) 2_656 2_656 ? C18b H14bb 2.650(8) . . ? H16bb H17ba 2.65046(17) . . ? H12aa H14aa 2.65087(14) 2_656 2_656 ? C8b H13bb 2.653(8) . . ? H12aa H13aa 2.65315(15) 2_656 2_656 ? C5b H19bb 2.654(9) . . ? O4a H15aa 2.654(6) 2_656 2_656 ? C25b H24bb 2.654(10) . . ? H30aa H31ab 2.6551(2) 1_455 1_455 ? C10b H9ba 2.655(9) . . ? H10ab F13 2.657(8) 2_656 . ? C32b H34ba 2.657(9) . . ? H27ba H26bb 2.65703(19) . . ? H25aa H26ab 2.65832(18) 1_455 1_455 ? H15ba H16bb 2.65900(13) . . ? C23a H34aa 2.660(10) 1_455 1_455 ? H32ba H31bb 2.66005(14) . . ? H11ba H10ba 2.66415(19) . . ? H19ab H5ab 2.66451(17) 2_656 2_656 ? O3a H20ab 2.666(6) 2_656 2_656 ? H15ab H30aa 2.66623(14) 2_656 2_656 ? C12b H14ba 2.669(9) . . ? C15a H14ab 2.670(9) 2_656 2_656 ? H29ba H27bb 2.67147(16) . . ? H7aa H4ac 2.67167(17) 2_656 2_756 ? C20a H34aa 2.675(9) 1_455 1_455 ? H9ab H29aa 2.67542(13) 2_656 2_756 ? H11ab H20aa 2.67662(14) 2_656 2_656 ? H27aa H28ab 2.67827(13) 1_455 1_455 ? C28b H33ba 2.678(9) . . ? H6ba H7bb 2.67869(18) . . ? C33b H23bb 2.680(9) . . ? C25b H24ba 2.681(10) . . ? C20b H34bb 2.682(9) . . ? C30b H29bb 2.683(10) . . ? H12bb H3ba 2.6836(2) . 1_455 ? H31bb H30ba 2.6858(2) . . ? C14a H12aa 2.686(8) 2_656 2_656 ? H14aa H15ab 2.6866(2) 2_656 2_656 ? H22aa H21ab 2.68878(18) 1_455 1_455 ? C33a H23ab 2.689(9) 1_455 1_455 ? H11aa H34ab 2.69185(19) 2_656 2_656 ? H22ba H23bb 2.69192(19) . . ? H11ba H12bb 2.69229(13) . . ? C15a H14aa 2.693(9) 2_656 2_656 ? H7aa H6ab 2.69339(17) 2_656 2_656 ? C33a H29aa 2.694(9) 1_455 1_455 ? H5bb H19bb 2.6954(2) . . ? C18a H8ab 2.699(9) 2_656 2_656 ? O1b H20bb 2.699(5) . . ? C25a H24ab 2.702(11) 1_455 1_455 ? H12ab H32ab 2.70390(19) 2_656 2_756 ? C23b H21ba 2.704(10) . . ? C11a H20aa 2.708(11) 2_656 2_656 ? C23b H28bb 2.708(10) . . ? C10a H9ab 2.710(9) 2_656 2_656 ? O3a H3aa 2.710(6) 2_656 2_656 ? H17bb H22bb 2.71017(16) . 1_455 ? O4b H27ba 2.712(6) . 2_656 ? C28a H33aa 2.714(10) 1_455 1_455 ? H17aa H19ab 2.71401(16) 2_656 2_656 ? C8b H19bb 2.715(9) . . ? O5b H30ba 2.716(6) . . ? C16b H19ba 2.716(9) . . ? N6b H29bb 2.718(8) . . ? H30ab H32ab 2.71931(15) 1_455 1_455 ? H21ab F15 2.720(6) 1_455 2_546 ? C18a H14aa 2.720(9) 2_656 2_656 ? H30bb H26ba 2.72057(14) . 2_656 ? N3a H19aa 2.721(7) 2_656 2_656 ? C33b H29ba 2.721(8) . . ? C28b H24ba 2.723(10) . . ? C15b H14bb 2.723(9) . . ? H3aa F14 2.724(9) 2_656 . ? C18b H8ba 2.727(9) . . ? C30a H32ab 2.727(10) 1_455 1_455 ? C7a H5aa 2.728(10) 2_656 2_656 ? C5b H20bb 2.728(10) . . ? C11b H9ba 2.728(9) . . ? H12ba H14bb 2.72913(18) . . ? C30b H29ba 2.729(10) . . ? H3bb H27bb 2.73192(16) . 2_656 ? C30a H29aa 2.732(10) 1_455 1_455 ? H22ab H24ab 2.73694(15) 1_455 1_455 ? H20aa H34aa 2.7372(2) 1_455 1_455 ? C13a H11aa 2.740(9) 2_656 2_656 ? C21b H24bb 2.742(11) . . ? H25ba H27bb 2.74720(14) . . ? C13a H18aa 2.748(8) 2_656 2_656 ? H7ab H4ac 2.7497(2) 2_656 2_756 ? C22a H20ab 2.750(9) 1_455 1_455 ? H30ba H29ba 2.7511(2) . . ? H32aa H33aa 2.7511(2) 1_455 1_455 ? H16ab H25aa 2.75227(15) 2_656 1_454 ? C7b H5ba 2.753(10) . . ? O1a H34ab 2.754(6) 2_656 2_656 ? C28a H26aa 2.755(10) 1_455 1_455 ? N4b H24bb 2.755(7) . . ? C17a H15aa 2.756(10) 2_656 2_656 ? O5b H25ba 2.757(7) . . ? C10a H12ab 2.758(9) 2_656 2_656 ? C28b H25ba 2.759(9) . . ? H4bb H27ba 2.75977(13) . 2_656 ? C26a H29ab 2.760(12) 1_455 1_455 ? C32a H30ab 2.762(10) 1_455 1_455 ? H17ab H26ab 2.76581(17) 2_656 1_454 ? C28b H23bb 2.770(9) . . ? C25a H27ab 2.770(10) 1_455 1_455 ? N4a H24aa 2.771(8) 1_455 1_455 ? C32b H30bb 2.772(9) . . ? C12b H10bb 2.772(9) . . ? C33a H31aa 2.772(9) 1_455 1_455 ? H25bb H26bb 2.77282(16) . . ? C18b H13bb 2.773(9) . . ? H10ab H12ab 2.77522(18) 2_656 2_656 ? C31a H34ab 2.777(10) 1_455 1_455 ? N3b H13bb 2.778(7) . . ? O3b H3ba 2.779(6) . . ? O5a H30aa 2.779(6) 2_656 2_656 ? H10bb H29ba 2.7789(2) . 2_656 ? C13b H18ba 2.779(9) . . ? N1b H6bb 2.780(6) . . ? C15b H17bb 2.780(10) . . ? H25ba H29bb 2.78057(14) . . ? O5b N5b 2.782(9) . . ? C16b H25bb 2.783(10) . . ? C12a H10ab 2.784(9) 2_656 2_656 ? O4a H4ab 2.784(6) 2_656 2_656 ? N5b H31ba 2.785(7) . . ? C2b H27ba 2.785(10) . 2_656 ? H3bc H27bb 2.78475(18) . 2_656 ? H32bb H34bb 2.78830(16) . . ? N6b H23bb 2.788(7) . . ? O4b H4bb 2.788(5) . . ? H25bb H24ba 2.78874(19) . . ? C21a H34aa 2.791(10) 1_455 1_455 ? N4a H21aa 2.793(7) 1_455 1_455 ? H10ba H27bb 2.79334(16) . 2_656 ? N6a H34ab 2.794(7) 1_455 1_455 ? N4a N5a 2.795(10) 1_455 1_455 ? C27b H29ba 2.795(11) . . ? C6a H19ab 2.796(11) 2_656 2_656 ? N1a N2a 2.798(10) 2_656 2_656 ? H14bb H20ba 2.79787(15) . 1_455 ? H7ab H5aa 2.7980(2) 2_656 2_656 ? N5a H29ab 2.800(7) 1_455 1_455 ? C8a H13aa 2.801(8) 2_656 2_656 ? O4a N1a 2.802(9) 2_656 2_656 ? N4b N5b 2.802(10) . . ? H22ab H20ab 2.80264(16) 1_455 1_455 ? C5b H7ba 2.803(10) . . ? N1a H6aa 2.805(7) 2_656 2_656 ? N2b H14ba 2.805(7) . . ? C20a H22ab 2.806(9) 1_455 1_455 ? O1b H24bb 2.806(6) . . ? C15a H17aa 2.807(9) 2_656 2_656 ? C17b H15bb 2.807(11) . . ? N4b H33ba 2.809(7) . . ? H9bb F13 2.809(11) . 2_656 ? N5b N6b 2.810(11) . . ? C13b H10bb 2.811(9) . . ? N3a H16ab 2.811(7) 2_656 2_656 ? H7ab H9ab 2.8111(2) 2_656 2_656 ? N3b H19ba 2.812(6) . . ? C18b H16ba 2.813(9) . . ? C22b H20ba 2.814(11) . . ? C27a H25ab 2.814(10) 1_455 1_455 ? N6b H26ba 2.815(8) . . ? H5ba H7ba 2.81485(15) . . ? C5a H7ab 2.816(9) 2_656 2_656 ? C31b H29ba 2.817(10) . . ? C23b H33ba 2.819(10) . . ? N3a H13aa 2.819(7) 2_656 2_656 ? H14ba H32bb 2.81986(15) . 1_455 ? N5b H34ba 2.820(6) . . ? C11a H14ab 2.820(10) 2_656 2_656 ? C10b H29ba 2.821(9) . 2_656 ? C23a H20ab 2.821(9) 1_455 1_455 ? C28a H23ab 2.821(9) 1_455 1_455 ? N1a N3a 2.822(10) 2_656 2_656 ? O1a O4a 2.822(8) 2_656 2_656 ? N2b N3b 2.822(10) . . ? C22a H24ab 2.823(10) 1_455 1_455 ? C6b H19bb 2.824(10) . . ? H10ba H9ba 2.8240(2) . . ? C18a H13aa 2.824(8) 2_656 2_656 ? N4a H33aa 2.825(6) 1_455 1_455 ? N5a H26aa 2.826(7) 1_455 1_455 ? N2a H8ab 2.827(7) 2_656 2_656 ? N1b N2b 2.827(9) . . ? N5a N6a 2.828(10) 1_455 1_455 ? N4b N6b 2.829(10) . . ? C30b H32bb 2.830(9) . . ? N5a H23ab 2.830(8) 1_455 1_455 ? H29aa F14 2.830(9) 1_455 2_646 ? H10ab H29aa 2.83077(19) 2_656 2_756 ? N1a H9aa 2.833(7) 2_656 2_656 ? N6a H28ab 2.833(7) 1_455 1_455 ? H9aa H29aa 2.83377(18) 2_656 2_756 ? C12a H4ab 2.834(9) 2_656 1_454 ? H25ab H27ab 2.8352(2) 1_455 1_455 ? H17bb H20ba 2.83595(19) . 1_455 ? H15aa H17aa 2.83741(18) 2_656 2_656 ? C8a H5aa 2.837(8) 2_656 2_656 ? O3a N5a 2.838(10) 2_656 2_656 ? N4a N6a 2.838(9) 1_455 1_455 ? C20b H22bb 2.839(10) . . ? N2b H11bb 2.839(7) . . ? C4a H12aa 2.840(10) 2_656 1_464 ? N1b N3b 2.842(9) . . ? H15aa H4aa 2.84210(19) 2_656 2_656 ? C32a H34aa 2.842(9) 1_455 1_455 ? H15bb H17bb 2.8429(2) . . ? H17aa H18aa 2.84299(16) 2_656 2_656 ? C18a H15aa 2.843(9) 2_656 2_656 ? N2a H14ab 2.844(7) 2_656 2_656 ? H15aa H19aa 2.84456(14) 2_656 2_656 ? O1a H14ab 2.845(6) 2_656 2_656 ? C17a H19ab 2.845(9) 2_656 2_656 ? C27a H29aa 2.846(11) 1_455 1_455 ? C1a H10aa 2.847(9) 2_656 2_656 ? H10ab F15 2.848(6) 2_656 . ? C22b H24ba 2.848(11) . . ? N4b H21ba 2.849(7) . . ? O4a H5ab 2.849(6) 2_656 2_656 ? H32bb H30bb 2.8499(2) . . ? C12a H14aa 2.852(9) 2_656 2_656 ? C17b H19bb 2.852(9) . . ? N2a H11aa 2.852(7) 2_656 2_656 ? O1b O5b 2.855(8) . . ? C13b H8ba 2.856(8) . . ? N5b H28bb 2.856(7) . . ? C6a H31ab 2.857(12) 2_656 1_464 ? H30aa H29ab 2.85782(14) 1_455 1_455 ? N6a H31aa 2.859(7) 1_455 1_455 ? O2a H10aa 2.859(6) 2_656 2_656 ? N2b H8ba 2.861(7) . . ? C33b H28bb 2.863(9) . . ? C8b H5ba 2.864(9) . . ? H11ba H32ba 2.86406(15) . 2_656 ? H33aa F16 2.864(10) 1_455 2_646 ? H12ab H9ab 2.8658(2) 2_656 2_656 ? H30ba H26ba 2.8676(2) . 2_656 ? N1b H18ba 2.868(7) . . ? H9bb F17 2.868(10) . 2_656 ? C10b H12ba 2.869(9) . . ? C23a H33aa 2.870(9) 1_455 1_455 ? N1a H18aa 2.871(7) 2_656 2_656 ? O4a H30aa 2.871(6) 2_656 2_656 ? C33b H30bb 2.872(9) . . ? N2a N3a 2.873(9) 2_656 2_656 ? N5a H27ab 2.873(8) 1_455 1_455 ? C8a H18aa 2.874(8) 2_656 2_656 ? H23ab H22ab 2.87580(17) 1_455 1_455 ? O1b O4b 2.877(7) . . ? Mn2b C29b 2.877(10) . . ? H28bb H27bb 2.87896(17) . . ? O3b H20bb 2.879(6) . . ? H11bb H31ba 2.88082(17) . 2_656 ? N2a H12ab 2.882(7) 2_656 2_656 ? C16a H14aa 2.883(10) 2_656 2_656 ? H12ba H13bb 2.88308(18) . . ? H25ba H26ba 2.8831(2) . . ? H16bb H25bb 2.88316(18) . . ? H27ab H24ab 2.88347(17) 1_455 1_455 ? H8ab H7ab 2.88421(18) 2_656 2_656 ? O1a O3a 2.885(8) 2_656 2_656 ? C33a H28ab 2.886(9) 1_455 1_455 ? H16ab H17aa 2.88733(19) 2_656 2_656 ? C25b H27bb 2.888(12) . . ? C12b H14bb 2.888(9) . . ? H12ba H10bb 2.8900(2) . . ? H22bb H20ba 2.8901(2) . . ? N3b H17bb 2.892(7) . . ? C33b H31ba 2.892(9) . . ? O1a O2a 2.892(8) 2_656 2_656 ? Mn1a C9a 2.893(8) 2_656 2_656 ? C28b H26ba 2.894(9) . . ? N3b H16ba 2.894(7) . . ? Mn2a C29a 2.895(9) 2_656 2_656 ? H25aa H24aa 2.89531(17) 1_455 1_455 ? H10aa H9aa 2.89552(14) 2_656 2_656 ? C18a H16ab 2.897(9) 2_656 2_656 ? N6a H32ab 2.897(7) 1_455 1_455 ? C8a H6aa 2.897(8) 2_656 2_656 ? H20ab H24aa 2.89953(16) 1_455 1_455 ? C23a H21aa 2.900(9) 1_455 1_455 ? C7a H9ab 2.903(10) 2_656 2_656 ? C1b H27bb 2.903(9) . 2_656 ? Mn1a C19a 2.904(8) 2_656 2_656 ? C14a H4ab 2.905(9) 2_656 1_454 ? H32bb H33ba 2.9047(2) . . ? Mn2a C34a 2.906(10) 2_656 2_656 ? H7ba H9ba 2.90856(18) . . ? C24b H21ba 2.909(10) . . ? C13a H8ab 2.910(9) 2_656 2_656 ? C7b H9bb 2.910(9) . . ? C32b H34bb 2.911(8) . . ? O1b O2b 2.911(8) . . ? C8b H6bb 2.911(8) . . ? H7ba H8ba 2.91298(18) . . ? C7b H9ba 2.913(9) . . ? C4a H14aa 2.916(10) 2_656 1_464 ? O1a O5a 2.917(8) 2_656 2_656 ? O1b O3b 2.917(8) . . ? H10ab H11aa 2.91808(17) 2_656 2_656 ? H8ab H9aa 2.9186(2) 2_656 2_656 ? O2a N1a 2.919(10) 2_656 2_656 ? C3b H27bb 2.919(8) . 2_656 ? O1a N6a 2.919(9) 2_656 2_656 ? H22bb H34bb 2.92278(16) . . ? Mn2a C24a 2.924(10) 2_656 2_656 ? O1a H31aa 2.925(6) 2_656 2_656 ? H14ba H10bb 2.92569(17) . . ? Mn2b C34b 2.926(8) . . ? H34ba H20bb 2.92718(17) . . ? Mn1a H10aa 2.9276(11) 2_656 2_656 ? Mn2a H25aa 2.9277(18) 2_656 2_656 ? C20a F15 2.929(10) 1_455 2_546 ? C13b H11bb 2.930(9) . . ? C26b H24ba 2.931(11) . . ? C8b H18ba 2.932(9) . . ? H11ab F13 2.934(8) 2_656 . ? H15ba H14ba 2.93596(19) . . ? Mn1a C14a 2.936(9) 2_656 2_656 ? O1a N2a 2.936(9) 2_656 2_656 ? C15a H30aa 2.937(10) 2_656 2_656 ? H29bb H28bb 2.93802(14) . . ? H16aa H3ab 2.93993(15) 2_656 1_454 ? C29b H31ba 2.941(10) . . ? H13aa H14ab 2.9420(2) 2_656 2_656 ? C15b H25bb 2.944(9) . . ? O5a H4ab 2.945(6) 2_656 2_656 ? O3b N5b 2.945(9) . . ? O5b H4bb 2.946(6) . . ? H13bb H14ba 2.9462(2) . . ? C19b H6bb 2.946(8) . . ? H27bb H26ba 2.94661(18) . . ? C34a H21aa 2.947(9) 1_455 1_455 ? Mn2b C24b 2.949(10) . . ? H18aa H19aa 2.94946(18) 2_656 2_656 ? H21ba H20ba 2.95215(16) . . ? H33ba H34ba 2.95223(19) . . ? C19a H6aa 2.956(10) 2_656 2_656 ? N4b H22bb 2.957(7) . . ? O3b N4b 2.958(9) . . ? C29a H26aa 2.958(11) 1_455 1_455 ? H34ab H33aa 2.95875(19) 1_455 1_455 ? C10a H20aa 2.961(9) 2_656 2_656 ? C34a H31aa 2.961(9) 1_455 1_455 ? H16ba H24bb 2.9620(2) . . ? H17bb H14bb 2.96293(18) . . ? H29ab H28ab 2.9640(2) 1_455 1_455 ? Mn1a C2a 2.966(9) 2_656 2_656 ? H11bb H12ba 2.96610(16) . . ? H15bb H16ba 2.96680(15) . . ? Mn2a H30aa 2.9672(14) 2_656 2_656 ? O2b H3ba 2.969(5) . . ? H32ab F13 2.970(9) 1_455 2_646 ? C12b H9ba 2.971(8) . . ? H23ab H24aa 2.97132(17) 1_455 1_455 ? H15aa H16ab 2.97261(19) 2_656 2_656 ? H25ab H26aa 2.97883(17) 1_455 1_455 ? Mn2a C1a 2.979(10) 2_656 2_656 ? O5b C29b 2.981(11) . . ? H32bb H31ba 2.98264(16) . . ? H6aa H5aa 2.98392(19) 2_656 2_656 ? O5a N5a 2.984(10) 2_656 2_656 ? H18ba H19ba 2.9845(2) . . ? O3a H10aa 2.985(6) 2_656 2_656 ? O2a H3aa 2.986(6) 2_656 2_656 ? C14a H11aa 2.986(9) 2_656 2_656 ? O2a N2a 2.987(9) 2_656 2_656 ? Mn2b C2b 2.987(9) . . ? H17ab H25ab 2.98953(17) 2_656 1_454 ? H23bb H24bb 2.9903(2) . . ? O2a C5a 2.993(11) 2_656 2_656 ? H22ab H21aa 2.9951(2) 1_455 1_455 ? H21ba H22bb 2.99540(18) . . ? H6bb H7ba 2.9993(2) . . ? H10aa F15 3.001(6) 2_656 . ? C19b H16ba 3.002(9) . . ? H7ab H6aa 3.00220(19) 2_656 2_656 ? H21aa H20ab 3.00275(15) 1_455 1_455 ? Mn2b H20bb 3.0028(12) . . ? H30ab H31aa 3.00410(17) 1_455 1_455 ? O5a N6a 3.005(10) 2_656 2_656 ? H10bb H28bb 3.0055(2) . 2_656 ? H17bb H34bb 3.00601(18) . 1_455 ? O3b C34b 3.007(11) . . ? H16ba H17bb 3.00776(19) . . ? C33a H30ab 3.008(8) 1_455 1_455 ? H26aa H27ab 3.0115(2) 1_455 1_455 ? H5ba H6bb 3.0129(2) . . ? Mn1a C8a 3.013(9) 2_656 2_656 ? H11bb H10bb 3.01357(15) . . ? C9b H11bb 3.015(8) . . ? O2a C9a 3.015(11) 2_656 2_656 ? H9aa H3ac 3.0160(2) 2_656 2_656 ? H31aa H32ab 3.0172(2) 1_455 1_455 ? O1b N6b 3.023(10) . . ? C23b H20ba 3.023(9) . . ? Mn1a H5aa 3.0230(7) 2_656 2_656 ? O5a C25a 3.025(13) 2_656 2_656 ? H11aa H12ab 3.0253(2) 2_656 2_656 ? Mn2b H30bb 3.0257(15) . . ? Mn1b C1b 3.026(10) . . ? C24b H26ba 3.026(9) . . ? H30bb H34ba 3.02785(16) . . ? Mn2b H29bb 3.0298(14) . . ? Mn1a C13a 3.030(9) 2_656 2_656 ? H11bb H9bb 3.03033(18) . . ? O3b C30b 3.033(11) . . ? Mn2a C28a 3.033(10) 2_656 2_656 ? Mn1b C2b 3.033(9) . . ? Mn2b C33b 3.033(9) . . ? C24a H25aa 3.034(9) 1_455 1_455 ? Mn2a C33a 3.036(10) 2_656 2_656 ? O4a C19a 3.036(11) 2_656 2_656 ? C16a H18aa 3.038(11) 2_656 2_656 ? O5a C29a 3.040(12) 2_656 2_656 ? C29a H30aa 3.041(11) 1_455 1_455 ? C21a H23ab 3.041(10) 1_455 1_455 ? O1b N4b 3.042(9) . . ? C34b H20bb 3.046(9) . . ? C13a H10ab 3.048(8) 2_656 2_656 ? H5bb H21bb 3.04849(18) . . ? C13a C18a 3.049(12) 2_656 2_656 ? C28a H25ab 3.049(9) 1_455 1_455 ? C6b H8ba 3.050(9) . . ? C23b C33b 3.050(14) . . ? O5b C30b 3.051(12) . . ? H4bb H28bb 3.0521(2) . 2_656 ? C1b H20bb 3.052(9) . . ? Mn2a H34ab 3.0527(18) 2_656 2_656 ? O1a N4a 3.053(8) 2_656 2_656 ? C31b H33ba 3.054(9) . . ? C18b H15bb 3.055(8) . . ? H32ab H29aa 3.0549(3) 1_455 1_455 ? H31ba H30bb 3.05530(15) . . ? H5aa H9aa 3.05585(15) 2_656 2_656 ? C26b H30bb 3.057(13) . 2_646 ? Mn1a H9aa 3.0589(12) 2_656 2_656 ? N1b H7ba 3.060(7) . . ? C11b H29ba 3.060(10) . 2_656 ? N1a H7ab 3.061(7) 2_656 2_656 ? H14ab H4ab 3.06070(18) 2_656 1_454 ? C14b H15ba 3.061(10) . . ? C9a H10aa 3.061(9) 2_656 2_656 ? C23b C28b 3.062(13) . . ? O1a H11aa 3.063(6) 2_656 2_656 ? C8a C18a 3.063(12) 2_656 2_656 ? Mn2a H29ab 3.0639(13) 2_656 2_656 ? N4a H22ab 3.064(7) 1_455 1_455 ? C13b C18b 3.064(12) . . ? F16 F15 3.064(12) . . ? O4a N3a 3.064(10) 2_656 2_656 ? H12ba H3bc 3.0644(2) . 1_455 ? N5b H32bb 3.065(7) . . ? Mn1a H19aa 3.0652(12) 2_656 2_656 ? O3a C24a 3.066(11) 2_656 2_656 ? C8b C13b 3.066(11) . . ? C14a H16ab 3.066(8) 2_656 2_656 ? O2b H27bb 3.066(6) . 2_656 ? O2b O4b 3.067(7) . . ? C23a C28a 3.067(12) 1_455 1_455 ? Mn2b H24bb 3.0674(17) . . ? O2a H3ab 3.068(6) 2_656 2_656 ? N3a H17aa 3.071(7) 2_656 2_656 ? O1a C30a 3.072(10) 2_656 2_656 ? O1a C10a 3.074(10) 2_656 2_656 ? H12aa H4aa 3.0739(2) 2_656 1_454 ? Mn2a C25a 3.075(10) 2_656 2_656 ? Mn1a C1a 3.079(10) 2_656 2_656 ? O3a N4a 3.080(10) 2_656 2_656 ? H19ba H21ba 3.0804(2) . . ? Mn2b C30b 3.080(9) . . ? Mn2b C23b 3.082(9) . . ? C23a C33a 3.085(12) 1_455 1_455 ? Mn2a C2a 3.085(10) 2_656 2_656 ? C21a C34a 3.086(13) 1_455 1_455 ? Mn1a C5a 3.087(9) 2_656 2_656 ? C9b C11b 3.087(12) . . ? Mn2b H34ba 3.0870(13) . . ? Mn1a C10a 3.087(8) 2_656 2_656 ? C29b C31b 3.088(14) . . ? O3a C25a 3.089(11) 2_656 2_656 ? H4bc H32ba 3.08979(18) . 1_455 ? C11b H13bb 3.090(10) . . ? O2a O4a 3.090(8) 2_656 2_656 ? H7aa H4aa 3.0908(2) 2_656 2_756 ? O5b H30bb 3.092(6) . . ? C6b C19b 3.094(13) . . ? C6a H8ab 3.095(12) 2_656 2_656 ? C28b C33b 3.096(12) . . ? O1a N3a 3.096(9) 2_656 2_656 ? Mn2a C30a 3.098(9) 2_656 2_656 ? C8b C18b 3.099(12) . . ? C28a C33a 3.100(13) 1_455 1_455 ? C6a C19a 3.101(15) 2_656 2_656 ? Mn2b C28b 3.101(10) . . ? N2b H12ba 3.102(6) . . ? C9a H7aa 3.103(9) 2_656 2_656 ? C26b H28bb 3.104(12) . . ? C21b C24b 3.105(14) . . ? H10ba H27ba 3.10474(18) . 2_656 ? O3b O5b 3.105(8) . . ? H4bc H32bb 3.1066(2) . 1_455 ? O1b H25bb 3.107(6) . . ? Mn2b C1b 3.107(9) . . ? C8a C13a 3.108(12) 2_656 2_656 ? N1b H9bb 3.110(7) . . ? Mn2a C23a 3.110(9) 2_656 2_656 ? F20 F23 3.111(12) . . ? C16b C19b 3.111(13) . . ? F17 F14 3.111(13) . . ? O3a O5a 3.112(8) 2_656 2_656 ? H8ba H9bb 3.11509(15) . . ? O5b H4bc 3.116(6) . . ? F13 F18 3.119(13) . . ? Mn1a H14ab 3.1206(3) 2_656 2_656 ? C26a C29a 3.121(16) 1_455 1_455 ? H14ba H4bc 3.1215(2) . . ? Mn1a C18a 3.123(9) 2_656 2_656 ? O5b N6b 3.123(10) . . ? N6b H27bb 3.124(8) . . ? H27aa F14 3.125(9) 1_455 2_646 ? O4a C5a 3.127(11) 2_656 2_656 ? C15a H19aa 3.127(10) 2_656 2_656 ? Mn2a H24aa 3.1277(14) 2_656 2_656 ? H5ab H31ab 3.1363(2) 2_656 1_464 ? C2a H29ab 3.138(10) 2_656 2_656 ? C14a C16a 3.138(13) 2_656 2_656 ? C31a C34a 3.139(13) 1_455 1_455 ? C11b H31ba 3.139(10) . 2_656 ? F19 F21 3.140(12) . . ? C1a H9aa 3.141(10) 2_656 2_656 ? F4 F6 3.142(11) . . ? C15b H34bb 3.143(9) . 1_455 ? H11ba H33ba 3.1429(2) . 2_656 ? H17ab H26aa 3.14357(18) 2_656 1_454 ? Mn2b C20b 3.145(8) . . ? C25b H29bb 3.146(12) . . ? F8 F10 3.146(9) . . ? C34b H32ba 3.147(9) . . ? C7a H19ab 3.147(9) 2_656 2_656 ? H7ab H29ab 3.14768(18) 2_656 2_756 ? Mn1b Mn2b 3.148(2) . . ? O1a C2a 3.153(10) 2_656 2_656 ? O2b H3bc 3.153(6) . . ? C27a H24ab 3.154(10) 1_455 1_455 ? H7aa H9ab 3.15556(18) 2_656 2_656 ? O4a H5aa 3.156(6) 2_656 2_656 ? H31ba H33ba 3.1560(2) . . ? H12bb H9ba 3.1595(2) . . ? C9b H7bb 3.160(9) . . ? Mn1a Mn2a 3.163(2) 2_656 2_656 ? C11b H9bb 3.163(9) . . ? C1b H27ba 3.166(8) . 2_656 ? H32ba H34bb 3.1661(2) . . ? O5a H4aa 3.167(6) 2_656 2_656 ? F2 F5 3.168(11) . . ? C20a H23ab 3.169(9) 1_455 1_455 ? H10bb H27bb 3.1703(2) . 2_656 ? C11a C14a 3.171(13) 2_656 2_656 ? C22b H34bb 3.171(12) . . ? C12a H9ab 3.171(10) 2_656 2_656 ? C24a H22aa 3.173(9) 1_455 1_455 ? O2b H27ba 3.173(6) . 2_656 ? C14b H12bb 3.173(10) . . ? C2a H14aa 3.174(9) 2_656 1_464 ? C13a H4ab 3.176(9) 2_656 1_454 ? C17b H14bb 3.177(10) . . ? C23b H20bb 3.178(10) . . ? H12ba H3ba 3.1794(2) . 1_455 ? C24b C26b 3.181(15) . . ? C3a H27aa 3.181(11) 2_656 2_756 ? H22aa H24ab 3.18283(18) 1_455 1_455 ? C30a H33aa 3.184(9) 1_455 1_455 ? H6aa H31ab 3.1861(2) 2_656 1_464 ? O4a H4ac 3.187(6) 2_656 2_656 ? C22a H34aa 3.187(10) 1_455 1_455 ? H8ab H6aa 3.1886(2) 2_656 2_656 ? C10b H13bb 3.189(10) . . ? H12aa H4ac 3.18873(18) 2_656 1_454 ? H29ba H27ba 3.1893(2) . . ? H23ab H21aa 3.18954(18) 1_455 1_455 ? O3b H3bb 3.190(6) . . ? H29aa F13 3.190(9) 1_455 2_646 ? H15bb H32bb 3.19261(15) . 1_455 ? Mn2b C25b 3.196(10) . . ? O1a C1a 3.197(11) 2_656 2_656 ? C13a H10aa 3.198(9) 2_656 2_656 ? O1b C2b 3.198(10) . . ? H6bb H8ba 3.19823(17) . . ? C7a H4ac 3.199(9) 2_656 2_756 ? C4a H30aa 3.200(10) 2_656 2_656 ? H12bb H14bb 3.2005(3) . . ? C10a F15 3.202(10) 2_656 . ? F1 F3 3.205(9) . . ? C20b H24bb 3.205(10) . . ? C17a H25aa 3.205(10) 2_656 1_454 ? C15a H18aa 3.206(10) 2_656 2_656 ? F12 F7 3.206(9) . . ? C20a H24aa 3.207(9) 1_455 1_455 ? C25a H28ab 3.209(10) 1_455 1_455 ? H16ab H18aa 3.2092(2) 2_656 2_656 ? C29b H27ba 3.209(9) . . ? Mn2a C20a 3.209(8) 2_656 2_656 ? H7bb H9ba 3.20978(19) . . ? H9ba F13 3.210(10) . 2_656 ? C19a H17ab 3.210(9) 2_656 2_656 ? F22 F24 3.210(8) . . ? F11 F9 3.213(8) . . ? C32b H29ba 3.213(8) . . ? C5b H8ba 3.213(9) . . ? C5a H8ab 3.217(9) 2_656 2_656 ? C9a H29aa 3.219(8) 2_656 2_756 ? O4b H4ba 3.222(5) . . ? H10bb H9bb 3.2234(2) . . ? H21ab F18 3.223(9) 1_455 2_546 ? C18b H15ba 3.227(9) . . ? Mn2a H20ab 3.2271(13) 2_656 2_656 ? H28bb H26ba 3.2282(2) . . ? N4a H22aa 3.229(7) 1_455 1_455 ? C10a H13aa 3.229(9) 2_656 2_656 ? C21a F15 3.231(12) 1_455 2_546 ? C15a H17ab 3.232(10) 2_656 2_656 ? N2b H12bb 3.232(7) . . ? N3a H17ab 3.232(7) 2_656 2_656 ? O1a C34a 3.233(11) 2_656 2_656 ? O5a C26a 3.233(14) 2_656 2_656 ? C17a H14aa 3.234(9) 2_656 2_656 ? O3a H3ac 3.234(6) 2_656 2_656 ? H12bb H3bc 3.2343(2) . 1_455 ? H13aa H4ab 3.2352(2) 2_656 1_454 ? C12a H10aa 3.237(10) 2_656 2_656 ? H17ab H19ab 3.2370(2) 2_656 2_656 ? C30b H33ba 3.237(9) . . ? C15b H18ba 3.237(9) . . ? Mn2b H25ba 3.2376(15) . . ? C27b H24ba 3.238(12) . . ? C30b H26ba 3.241(10) . 2_656 ? C33a H30aa 3.243(9) 1_455 1_455 ? C28a F14 3.245(14) 1_455 2_646 ? Mn1a H15aa 3.2455(11) 2_656 2_656 ? C13b H9bb 3.247(9) . . ? O1b C1b 3.247(11) . . ? C15b H19ba 3.247(8) . . ? H6aa H32aa 3.24928(19) 2_656 1_464 ? O1b C20b 3.250(10) . . ? C25b H28bb 3.251(10) . . ? C28a H25aa 3.252(10) 1_455 1_455 ? C22b H20bb 3.252(11) . . ? Mn1a C15a 3.252(9) 2_656 2_656 ? C13b H10ba 3.254(9) . . ? C17a H15ab 3.254(9) 2_656 2_656 ? C10b H14ba 3.255(9) . . ? Mn2a O2a 3.256(6) 2_656 2_656 ? C5a H31ab 3.257(9) 2_656 1_464 ? H5aa H31ab 3.25684(19) 2_656 1_464 ? O5a H16ab 3.259(6) 2_656 1_464 ? C1a H5aa 3.262(10) 2_656 2_656 ? C29b H25ba 3.262(9) . . ? H15bb H32ba 3.2622(2) . 1_455 ? C10b H12bb 3.262(10) . . ? C15a H31aa 3.264(9) 2_656 2_656 ? N1a H7aa 3.265(7) 2_656 2_656 ? C16b H18ba 3.266(10) . . ? N1b H7bb 3.266(7) . . ? C2a H15aa 3.267(9) 2_656 2_656 ? C7b H19bb 3.267(11) . . ? C20a H22aa 3.268(9) 1_455 1_455 ? C23b H21bb 3.269(10) . . ? C17b H15ba 3.271(11) . . ? H28ab F13 3.272(10) 1_455 2_646 ? N5b H32ba 3.272(7) . . ? C20b H23bb 3.273(10) . . ? C4b H27ba 3.273(12) . 2_656 ? C1b H30bb 3.274(9) . . ? C1a H25aa 3.274(10) 2_656 2_656 ? C25a H29ab 3.276(10) 1_455 1_455 ? O4a C15a 3.277(11) 2_656 2_656 ? C5a H7aa 3.279(9) 2_656 2_656 ? C7a H5ab 3.279(9) 2_656 2_656 ? N6b H27ba 3.280(8) . . ? C8a H5ab 3.280(8) 2_656 2_656 ? C11a F15 3.281(12) 2_656 . ? C5b H7bb 3.282(10) . . ? C18a H15ab 3.283(10) 2_656 2_656 ? Mn1a O5a 3.284(6) 2_656 2_656 ? C32a H30aa 3.284(11) 1_455 1_455 ? C10b H27ba 3.287(10) . 2_656 ? O3a C20a 3.288(11) 2_656 2_656 ? O1a C14a 3.289(11) 2_656 2_656 ? H11bb H13bb 3.2904(2) . . ? C12b H10ba 3.291(9) . . ? C28b H26bb 3.291(9) . . ? C19a H5aa 3.291(9) 2_656 2_656 ? N5a H26ab 3.292(7) 1_455 1_455 ? C19b H5ba 3.292(9) . . ? C18a H16aa 3.293(9) 2_656 2_656 ? C1b H34ba 3.293(9) . . ? H5ab H31aa 3.2929(2) 2_656 1_464 ? C11a H13aa 3.293(10) 2_656 2_656 ? N5a H27aa 3.296(7) 1_455 1_455 ? C32a H29aa 3.296(10) 1_455 1_455 ? C23a H20aa 3.296(9) 1_455 1_455 ? C15a C19a 3.296(14) 2_656 2_656 ? H14ba H34ba 3.2972(2) . 1_455 ? C27a H25aa 3.297(10) 1_455 1_455 ? H33aa F14 3.298(10) 1_455 2_646 ? C33a F13 3.299(13) 1_455 2_646 ? N4b H21bb 3.301(7) . . ? N1b H9ba 3.301(7) . . ? C25a H27aa 3.302(9) 1_455 1_455 ? C10a H20ab 3.302(9) 2_656 2_656 ? C28a H26ab 3.303(10) 1_455 1_455 ? O5a C30a 3.303(12) 2_656 2_656 ? O1b C24b 3.304(11) . . ? O5b H27ba 3.308(7) . 2_656 ? H4ba H29bb 3.3079(2) . . ? N3a H16aa 3.309(7) 2_656 2_656 ? C10b F17 3.309(13) . 2_656 ? C30a H34ab 3.309(9) 1_455 1_455 ? Mn1b O3b 3.310(6) . . ? C14a H15aa 3.311(8) 2_656 2_656 ? O1b H21ba 3.312(5) . . ? O3b C20b 3.312(11) . . ? C25b H27ba 3.313(11) . . ? C13b H11ba 3.314(9) . . ? C20a C24a 3.314(13) 1_455 1_455 ? Mn2b O4b 3.314(6) . . ? N3b H17ba 3.314(7) . . ? C15b H17ba 3.314(9) . . ? C30b H34ba 3.315(8) . . ? O2a C10a 3.315(11) 2_656 2_656 ? C26a H28ab 3.316(12) 1_455 1_455 ? C1a H20ab 3.318(10) 2_656 2_656 ? N6b H26bb 3.318(7) . . ? C10a H14ab 3.319(9) 2_656 2_656 ? H14bb H32bb 3.3196(2) . 1_455 ? O2b H20bb 3.320(6) . . ? C10a H12aa 3.320(9) 2_656 2_656 ? C31a H33aa 3.321(10) 1_455 1_455 ? N2a H11ab 3.321(7) 2_656 2_656 ? C30b H32ba 3.322(10) . . ? C32b H30ba 3.323(8) . . ? H10ab P3 3.323(3) 2_656 . ? C30a H32aa 3.323(10) 1_455 1_455 ? C24b H25ba 3.324(9) . . ? C19a H15aa 3.324(9) 2_656 2_656 ? C25b C29b 3.324(15) . . ? C29b H30bb 3.325(9) . . ? N1a H6ab 3.325(7) 2_656 2_656 ? H11bb H29ba 3.3258(2) . 2_656 ? O3b H27ba 3.327(6) . 2_656 ? N3b H16bb 3.328(7) . . ? C24a H20ab 3.328(9) 1_455 1_455 ? N1b H6ba 3.328(6) . . ? H15bb H34ba 3.3285(2) . 1_455 ? O5b C25b 3.331(13) . . ? H6ab H32ab 3.33118(19) 2_656 1_464 ? N4a H28ab 3.332(7) 1_455 1_455 ? H12ab H4ab 3.33180(16) 2_656 1_454 ? N1b H13bb 3.332(7) . . ? N5b H31bb 3.332(7) . . ? C8a H6ab 3.334(8) 2_656 2_656 ? C21b H23bb 3.335(11) . . ? C22a H20aa 3.335(10) 1_455 1_455 ? C23a H21ab 3.335(9) 1_455 1_455 ? C34a H20ab 3.335(9) 1_455 1_455 ? C33b H31bb 3.337(9) . . ? O1a H20aa 3.337(5) 2_656 2_656 ? C2b H25ba 3.337(10) . . ? C13a H11ab 3.337(8) 2_656 2_656 ? H21aa H34ab 3.3379(2) 1_455 1_455 ? C4a H29ab 3.338(10) 2_656 2_656 ? C14b H10bb 3.338(10) . . ? N2b H11ba 3.338(7) . . ? C33b H30ba 3.340(8) . . ? H14aa H4ac 3.3400(2) 2_656 1_454 ? N4a H24ab 3.340(7) 1_455 1_455 ? C8b H5bb 3.341(9) . . ? H15ab H5aa 3.3406(2) 2_656 1_454 ? C5a H9aa 3.341(9) 2_656 2_656 ? H11bb F17 3.342(11) . 2_656 ? C9b H10bb 3.342(9) . . ? C29a H27ab 3.343(11) 1_455 1_455 ? N4a H21ab 3.344(6) 1_455 1_455 ? C7b H5bb 3.344(11) . . ? H10aa F14 3.345(9) 2_656 . ? H18aa H26ab 3.34656(18) 2_656 1_454 ? C20b H22ba 3.348(11) . . ? C18b H16bb 3.348(9) . . ? C24a C27a 3.348(13) 1_455 1_455 ? C26b H3bc 3.349(12) . 2_646 ? N3a H19ab 3.350(7) 2_656 2_656 ? N6a H32aa 3.350(8) 1_455 1_455 ? H3ba H34ba 3.3505(2) . . ? C10b C14b 3.351(13) . . ? C28b H25bb 3.353(10) . . ? N2a H12aa 3.354(7) 2_656 2_656 ? N6b H29ba 3.354(8) . . ? H7aa H9aa 3.3543(2) 2_656 2_656 ? H16ab H5aa 3.35471(16) 2_656 1_454 ? C8b H6ba 3.357(8) . . ? H4bb H24ba 3.35808(17) . 2_656 ? C16a H25aa 3.358(12) 2_656 1_454 ? C4a H7aa 3.358(9) 2_656 2_556 ? H10ba H29bb 3.35975(17) . 2_656 ? C20b C24b 3.360(14) . . ? N4b H22ba 3.360(7) . . ? Mn1b O5b 3.361(6) . . ? C14b C17b 3.362(14) . . ? C13a H9aa 3.362(9) 2_656 2_656 ? C23b H34ba 3.364(10) . . ? H5aa H3ac 3.3646(2) 2_656 2_656 ? N6a H23ab 3.365(7) 1_455 1_455 ? C33a H31ab 3.365(9) 1_455 1_455 ? H5ba H9bb 3.36569(19) . . ? H28ab P3 3.367(3) 1_455 2_646 ? C5b C9b 3.368(12) . . ? C7a C19a 3.368(13) 2_656 2_656 ? H11bb F16 3.368(15) . 2_656 ? N6a H31ab 3.369(7) 1_455 1_455 ? C22b C34b 3.371(15) . . ? C30b H26bb 3.372(10) . 2_656 ? H27ab F14 3.372(9) 1_455 2_646 ? H10aa H3aa 3.3728(2) 2_656 2_656 ? N6a H34aa 3.373(7) 1_455 1_455 ? N5b H23bb 3.374(7) . . ? C23a H34ab 3.374(9) 1_455 1_455 ? C25a C29a 3.375(14) 1_455 1_455 ? N6b H33ba 3.376(8) . . ? C14b H34bb 3.376(9) . 1_455 ? C14b H34ba 3.377(8) . 1_455 ? N5a H29aa 3.378(7) 1_455 1_455 ? O3b H26bb 3.378(6) . 2_656 ? C18b H14ba 3.378(8) . . ? H19aa H6aa 3.3791(2) 2_656 2_656 ? C1a H16ab 3.380(9) 2_656 1_464 ? C9b C12b 3.380(11) . . ? C8a H19aa 3.380(7) 2_656 2_656 ? H6bb H19ba 3.38175(18) . . ? Mn2a H10aa 3.3827(14) 2_656 2_656 ? C9a H30ab 3.383(8) 2_656 2_756 ? C15b C19b 3.385(12) . . ? C9a C12a 3.385(13) 2_656 2_656 ? H3bc H30bb 3.38536(19) . . ? H4bb H26ba 3.3863(2) . 2_656 ? C22a C34a 3.389(13) 1_455 1_455 ? C29b C32b 3.391(12) . . ? H16bb H22bb 3.3910(2) . 1_455 ? C28a H24aa 3.391(9) 1_455 1_455 ? C3b H26bb 3.393(9) . 2_656 ? C9b H5ba 3.394(8) . . ? C14a C17a 3.394(12) 2_656 2_656 ? H31ba H29bb 3.3939(2) . . ? C12b H3ba 3.394(9) . 1_455 ? C26b H29bb 3.395(13) . . ? C24a H27ab 3.396(9) 1_455 1_455 ? N1a H9ab 3.399(7) 2_656 2_656 ? C33a H29ab 3.401(9) 1_455 1_455 ? N2b H14bb 3.401(7) . . ? C30a C34a 3.402(12) 1_455 1_455 ? C28b H24bb 3.402(10) . . ? C24b C27b 3.403(15) . . ? H5ba H19ba 3.4032(2) . . ? C5a C9a 3.404(12) 2_656 2_656 ? H9ab H32ab 3.40484(16) 2_656 2_756 ? O2a H16ab 3.405(6) 2_656 1_464 ? H17bb H21bb 3.4052(2) . 1_455 ? N3b H19bb 3.406(6) . . ? N5b H34bb 3.406(6) . . ? C10a F14 3.407(12) 2_656 . ? H32ba H34ba 3.4087(2) . . ? C3a H9aa 3.409(12) 2_656 2_656 ? C34a H32ab 3.410(9) 1_455 1_455 ? C19b H17bb 3.412(9) . . ? C9a H12ab 3.413(8) 2_656 2_656 ? C7b C19b 3.413(14) . . ? C10a C14a 3.413(12) 2_656 2_656 ? C30b C34b 3.413(12) . . ? C9a H5aa 3.415(8) 2_656 2_656 ? N4b H24ba 3.415(7) . . ? H14ba H34bb 3.4155(2) . 1_455 ? H19aa H5aa 3.41694(16) 2_656 2_656 ? N5a H33aa 3.418(8) 1_455 1_455 ? C5b H21ba 3.418(10) . . ? H9bb H3bb 3.4183(2) . . ? H22aa H34aa 3.4203(2) 1_455 1_455 ? N2a H14aa 3.421(7) 2_656 2_656 ? C27b H25bb 3.422(12) . . ? C34b H30bb 3.424(8) . . ? C18a H14ab 3.424(9) 2_656 2_656 ? Mn2b H30ba 3.4241(14) . . ? C24b H22bb 3.424(9) . . ? H9ab H29ab 3.42434(19) 2_656 2_756 ? N4b H28bb 3.425(7) . . ? C33b H29bb 3.427(8) . . ? H5ba H3ba 3.42906(16) . . ? H30bb H27ba 3.4302(2) . 2_656 ? H16bb H34bb 3.4313(2) . 1_455 ? O1b C25b 3.431(12) . . ? H9aa H27aa 3.43195(16) 2_656 2_756 ? H18aa H26aa 3.4336(2) 2_656 1_454 ? H14ab H34ab 3.4341(2) 2_656 2_656 ? Mn2a O4a 3.435(6) 2_656 2_656 ? H20ab H34ab 3.43465(17) 1_455 1_455 ? O2a C8a 3.435(11) 2_656 2_656 ? H6ab H32aa 3.4362(2) 2_656 1_464 ? H10ab H32ab 3.4371(2) 2_656 2_756 ? Mn1a H30aa 3.4371(13) 2_656 2_656 ? N2a H18aa 3.438(7) 2_656 2_656 ? H13bb H9bb 3.4389(2) . . ? C8b H19ba 3.440(9) . . ? C29a C32a 3.440(15) 1_455 1_455 ? C27a F14 3.441(14) 1_455 2_646 ? H29bb H27ba 3.4425(3) . . ? N3b H8ba 3.443(7) . . ? H19ab H7aa 3.4432(2) 2_656 2_656 ? C14a H12ab 3.444(8) 2_656 2_656 ? H33aa P3 3.444(3) 1_455 2_646 ? Mn2b O2b 3.448(6) . . ? C15b H25ba 3.448(10) . . ? H3ba H20bb 3.4499(2) . . ? N3a H8ab 3.450(7) 2_656 2_656 ? Mn1a H5ab 3.4511(9) 2_656 2_656 ? C34b H22bb 3.452(9) . . ? H14ab H15aa 3.45253(16) 2_656 2_656 ? C9b F13 3.454(14) . 2_656 ? O2a O5a 3.455(8) 2_656 2_656 ? H16aa H3ac 3.4552(2) 2_656 1_454 ? C2a C30a 3.456(14) 2_656 2_656 ? H22aa H24aa 3.4590(2) 1_455 1_455 ? H17ab H19aa 3.4591(2) 2_656 2_656 ? H24bb H20bb 3.4594(2) . . ? N1a H13aa 3.460(7) 2_656 2_656 ? C28a F16 3.460(15) 1_455 2_646 ? C16a H19aa 3.460(13) 2_656 2_656 ? H12bb H14ba 3.4618(2) . . ? H6ab H31aa 3.46240(18) 2_656 1_464 ? Mn2b H25bb 3.4626(16) . . ? H30bb H29bb 3.4636(2) . . ? O3b C33b 3.464(11) . . ? Mn1a O3a 3.464(6) 2_656 2_656 ? C1b C27b 3.466(14) . 2_656 ? C14b H17bb 3.466(10) . . ? C2a H26aa 3.466(10) 2_656 2_656 ? O1a C31a 3.467(12) 2_656 2_656 ? H19ba H24bb 3.46847(16) . . ? H14aa H17ab 3.4692(2) 2_656 2_656 ? N4a C28a 3.471(11) 1_455 1_455 ? C27b H3bc 3.473(10) . 2_646 ? N5b C23b 3.473(12) . . ? C10b H27bb 3.477(10) . 2_656 ? H24aa H28ab 3.4778(2) 1_455 1_455 ? H7ba F13 3.479(10) . 2_656 ? O3a H25ab 3.479(6) 2_656 2_656 ? H10ab H20aa 3.4793(2) 2_656 2_656 ? H25ba H24bb 3.4823(2) . . ? H9aa H29ab 3.4830(3) 2_656 2_756 ? H26ba H24bb 3.48452(18) . . ? N1a C13a 3.486(11) 2_656 2_656 ? N1b C13b 3.487(11) . . ? N2b H18ba 3.488(7) . . ? C1b H26bb 3.489(9) . 2_656 ? N2a C18a 3.490(11) 2_656 2_656 ? N2b C18b 3.490(11) . . ? H15ab H5ab 3.4927(3) 2_656 1_454 ? C10a F13 3.493(11) 2_656 . ? C3a H16aa 3.493(11) 2_656 1_464 ? C14a H31aa 3.497(9) 2_656 2_656 ? H27ba H24ba 3.4977(3) . . ? H30aa H29aa 3.49788(18) 1_455 1_455 ? H25aa H24ab 3.4994(2) 1_455 1_455 ? C29a F14 3.500(14) 1_455 2_646 ? H32ba H29ba 3.5004(2) . . ? H29ab H33aa 3.5014(2) 1_455 1_455 ? N6b C33b 3.502(12) . . ? C21a H34ab 3.503(10) 1_455 1_455 ? H23ab H34ab 3.50577(17) 1_455 1_455 ? C32a F13 3.506(14) 1_455 2_646 ? O5a C28a 3.506(12) 2_656 2_656 ? N5a C33a 3.508(12) 1_455 1_455 ? N6a C23a 3.509(11) 1_455 1_455 ? H14ab H16ab 3.5093(2) 2_656 2_656 ? H34bb H20bb 3.51015(18) . . ? N4b C28b 3.510(11) . . ? O5a H14aa 3.515(6) 2_656 1_464 ? O3b H27bb 3.516(6) . 2_656 ? C29a H32ab 3.517(11) 1_455 1_455 ? H21ba H24ba 3.5172(2) . . ? C2b H29bb 3.519(10) . . ? H11aa H31aa 3.5201(3) 2_656 2_656 ? H11bb F13 3.521(8) . 2_656 ? H33ba H29bb 3.5254(2) . . ? O1a H15ab 3.526(5) 2_656 2_656 ? C2a H16ab 3.527(9) 2_656 1_464 ? N3a C8a 3.528(11) 2_656 2_656 ? O1a C20a 3.528(9) 2_656 2_656 ? H15ba H19ba 3.5286(2) . . ? O1b H25ba 3.530(5) . . ? C19b H13bb 3.532(9) . . ? H10aa H9ab 3.5325(2) 2_656 2_656 ? H7bb H19bb 3.5328(3) . . ? H15aa H31aa 3.5334(2) 2_656 2_656 ? N3b C8b 3.534(11) . . ? H30ab H33aa 3.5354(3) 1_455 1_455 ? H19aa H8ab 3.5357(2) 2_656 2_656 ? H30ba H26bb 3.5379(3) . 2_656 ? C6a H19aa 3.539(11) 2_656 2_656 ? C26b C29b 3.541(16) . . ? H13aa H9aa 3.5407(2) 2_656 2_656 ? C4a H15aa 3.543(10) 2_656 2_656 ? H15bb H25bb 3.5435(2) . . ? C29b H23bb 3.544(9) . . ? H9aa H3aa 3.5439(2) 2_656 2_656 ? C14b H32bb 3.545(8) . 1_455 ? C2b H30ba 3.548(9) . . ? O1a C11a 3.548(12) 2_656 2_656 ? H15ba H14bb 3.54971(18) . . ? C21b C34b 3.551(14) . . ? H10ba H3bb 3.5516(3) . . ? H23bb H34ba 3.5517(3) . . ? H12ab H6ab 3.55250(19) 2_656 1_554 ? C29a H23ab 3.553(10) 1_455 1_455 ? H10ba F13 3.554(9) . 2_656 ? C32b H4bc 3.555(9) . 1_655 ? H10bb H4bb 3.5569(2) . . ? H10aa H34ab 3.5591(2) 2_656 2_656 ? C31b H29bb 3.560(10) . . ? C27b H4bb 3.564(10) . 2_646 ? C21b H34bb 3.564(11) . . ? C16a C19a 3.565(16) 2_656 2_656 ? C6b H19ba 3.566(10) . . ? H20ab F14 3.567(10) 1_455 2_546 ? C1a C10a 3.569(13) 2_656 2_656 ? H10ab H20ab 3.56956(19) 2_656 2_656 ? H3bc H34ba 3.5726(3) . . ? H18ba H14ba 3.5729(3) . . ? N3a H30aa 3.573(7) 2_656 2_656 ? Mn2a H20aa 3.5734(15) 2_656 2_656 ? C21a H24aa 3.575(11) 1_455 1_455 ? Mn2a H28ab 3.5762(14) 2_656 2_656 ? C9a C11a 3.577(14) 2_656 2_656 ? C14b C16b 3.579(14) . . ? C24a C26a 3.579(14) 1_455 1_455 ? H27ab H29ab 3.5789(2) 1_455 1_455 ? H16aa H25aa 3.57930(18) 2_656 1_454 ? O1a H20ab 3.581(5) 2_656 2_656 ? H27ab H29aa 3.5841(2) 1_455 1_455 ? O5a C1a 3.584(11) 2_656 2_656 ? H16ab H3ab 3.5862(2) 2_656 1_454 ? H5ba H20ba 3.5872(2) . . ? H28bb H24bb 3.5888(2) . . ? H25ab H28ab 3.5891(2) 1_455 1_455 ? H10aa H14ab 3.58922(18) 2_656 2_656 ? H4ba H25ba 3.5894(2) . . ? C15a H31ab 3.590(10) 2_656 2_656 ? H4ba H30ba 3.5902(3) . . ? C34a H28ab 3.591(10) 1_455 1_455 ? H8ba H19ba 3.5935(2) . . ? Mn2a H33aa 3.5937(15) 2_656 2_656 ? C11a H9ab 3.595(11) 2_656 2_656 ? Mn2b H33ba 3.5956(15) . . ? O2a H5ab 3.596(6) 2_656 2_656 ? O1a H15aa 3.600(5) 2_656 2_656 ? H12ba H32bb 3.6007(2) . 1_455 ? O1a C15a 3.602(10) 2_656 2_656 ? O1a C33a 3.604(11) 2_656 2_656 ? C26a H24ab 3.604(12) 1_455 1_455 ? C17b H22bb 3.604(9) . 1_455 ? N1b H20bb 3.608(7) . . ? C4a H26aa 3.610(10) 2_656 2_656 ? C10a C20a 3.611(13) 2_656 2_656 ? C24b H33ba 3.611(11) . . ? H17bb H19ba 3.6118(3) . . ? O2a C2a 3.612(10) 2_656 2_656 ? C16a H14ab 3.613(10) 2_656 2_656 ? Mn1a H8ab 3.6144(13) 2_656 2_656 ? C23a F16 3.617(13) 1_455 2_646 ? Mn2a H23ab 3.6170(14) 2_656 2_656 ? C21a C24a 3.617(14) 1_455 1_455 ? H32ab H34ab 3.6181(3) 1_455 1_455 ? H16ba H19bb 3.6192(2) . . ? C16b H14bb 3.620(9) . . ? H11aa H20ab 3.6201(2) 2_656 2_656 ? H20ab F18 3.621(8) 1_455 2_546 ? O3b H30ba 3.622(6) . . ? C16b H34bb 3.622(9) . 1_455 ? C24a C29a 3.624(12) 1_455 1_455 ? C6b C9b 3.624(12) . . ? C9a H18aa 3.624(8) 2_656 2_656 ? C11a F13 3.626(13) 2_656 . ? H19aa H4aa 3.6258(3) 2_656 2_656 ? C24a C34a 3.626(14) 1_455 1_455 ? Mn1a H13aa 3.6261(9) 2_656 2_656 ? H7aa H30ab 3.62629(17) 2_656 2_756 ? C34b H28bb 3.627(9) . . ? H10ab H13aa 3.6277(2) 2_656 2_656 ? H7ab H29aa 3.6288(2) 2_656 2_756 ? H5ba H21ba 3.6289(3) . . ? C24a H33aa 3.629(9) 1_455 1_455 ? O1a C13a 3.630(11) 2_656 2_656 ? H14ab H18aa 3.6299(2) 2_656 2_656 ? C14a C19a 3.631(13) 2_656 2_656 ? C11b H14ba 3.631(10) . . ? O3b H20ba 3.632(6) . . ? H26aa H29aa 3.6324(3) 1_455 1_455 ? C24b C29b 3.633(14) . . ? O5b C28b 3.633(11) . . ? H25aa H29ab 3.6333(2) 1_455 1_455 ? C31b H34ba 3.633(9) . . ? H11aa H14aa 3.6336(3) 2_656 2_656 ? C2a H19aa 3.634(10) 2_656 2_656 ? H31aa H34aa 3.6342(3) 1_455 1_455 ? H19ab H5aa 3.6350(2) 2_656 2_656 ? C9a C19a 3.638(11) 2_656 2_656 ? H22bb H24ba 3.6387(2) . . ? C19a H13aa 3.639(9) 2_656 2_656 ? C5b C20b 3.639(14) . . ? O4a C18a 3.641(11) 2_656 2_656 ? O2b C27b 3.642(13) . 2_656 ? C3a H10aa 3.645(12) 2_656 2_656 ? C3b H34ba 3.646(9) . . ? C5b H9bb 3.646(9) . . ? O3b O4b 3.647(8) . . ? C26b H24bb 3.648(12) . . ? C29a C34a 3.649(13) 1_455 1_455 ? C9b C19b 3.649(12) . . ? C14b H8ba 3.650(8) . . ? Mn2b H23bb 3.6497(16) . . ? C11a H34ab 3.651(12) 2_656 2_656 ? O3a C23a 3.651(11) 2_656 2_656 ? O3b C2b 3.653(10) . . ? C12b H3bc 3.654(8) . 1_455 ? C6a H9aa 3.657(12) 2_656 2_656 ? C29a C31a 3.658(15) 1_455 1_455 ? C17b H34bb 3.658(9) . 1_455 ? H24ab F16 3.660(13) 1_455 2_646 ? C31b C34b 3.661(12) . . ? O2a H10ab 3.663(6) 2_656 2_656 ? C11b C14b 3.664(14) . . ? C24b C34b 3.666(13) . . ? Mn1b H20bb 3.6662(13) . . ? C14b C19b 3.666(12) . . ? C14a H8ab 3.672(9) 2_656 2_656 ? C29b C34b 3.673(12) . . ? C11a C20a 3.673(14) 2_656 2_656 ? C3a F14 3.675(14) 2_656 . ? Mn2b H28bb 3.6754(17) . . ? C9a C14a 3.675(12) 2_656 2_656 ? C15a C31a 3.676(15) 2_656 2_656 ? C6a C9a 3.680(14) 2_656 2_656 ? O4b C1b 3.681(10) . . ? O3a H16ab 3.681(6) 2_656 1_464 ? C15b C25b 3.685(15) . . ? C9b C14b 3.686(12) . . ? C11b F17 3.688(14) . 2_656 ? Mn1a H15ab 3.6931(8) 2_656 2_656 ? H11ab P3 3.694(3) 2_656 . ? N2a C19a 3.703(10) 2_656 2_656 ? Mn1a H18aa 3.7033(11) 2_656 2_656 ? O5a H30ab 3.705(6) 2_656 2_656 ? H11aa F15 3.705(6) 2_656 . ? C2a H25aa 3.706(10) 2_656 2_656 ? C27b H30bb 3.707(10) . 2_646 ? C1a H16aa 3.708(9) 2_656 1_464 ? C27b H3bb 3.709(11) . 2_646 ? N3a H31aa 3.709(7) 2_656 2_656 ? C6a C31a 3.709(15) 2_656 1_464 ? N5a C34a 3.711(12) 1_455 1_455 ? O2a H7ab 3.712(6) 2_656 2_656 ? N1a C14a 3.712(11) 2_656 2_656 ? C9b H18ba 3.713(9) . . ? N2b C19b 3.714(11) . . ? N4b C29b 3.715(11) . . ? C17a H26ab 3.715(10) 2_656 1_454 ? H9bb P3 3.716(4) . 2_656 ? C2a H5ab 3.717(10) 2_656 2_656 ? N5b C24b 3.721(12) . . ? C1a H24aa 3.721(10) 2_656 2_656 ? H20ab P3 3.723(3) 1_455 2_546 ? N4a C29a 3.723(11) 1_455 1_455 ? C31a H29aa 3.723(11) 1_455 1_455 ? C15a C30a 3.724(14) 2_656 2_656 ? H23ab F13 3.725(8) 1_455 2_646 ? N6a C24a 3.728(11) 1_455 1_455 ? C21b H24ba 3.729(11) . . ? N3b H34bb 3.731(6) . 1_455 ? C10b C27b 3.733(16) . 2_656 ? C12a H32ab 3.734(9) 2_656 2_756 ? H9bb F15 3.734(8) . 2_656 ? C4a C12a 3.735(13) 2_656 1_464 ? N2a C1a 3.736(12) 2_656 2_656 ? C26b H30ba 3.736(13) . 2_646 ? C3b C27b 3.736(13) . 2_656 ? C16a H3ab 3.737(11) 2_656 1_454 ? C16b H19bb 3.741(9) . . ? C4a H7ab 3.744(10) 2_656 2_556 ? N6b C34b 3.746(11) . . ? C11a H20ab 3.747(11) 2_656 2_656 ? N1b C14b 3.749(10) . . ? C10b C29b 3.753(13) . 2_656 ? O1b C23b 3.754(11) . . ? H10ba P3 3.757(3) . 2_656 ? C6a H32aa 3.759(12) 2_656 1_464 ? C17b H20ba 3.761(9) . 1_455 ? N3b C9b 3.763(11) . . ? C1b C20b 3.766(13) . . ? H21ab P3 3.769(3) 1_455 2_546 ? C2a H30ab 3.772(9) 2_656 2_656 ? C10b H28bb 3.773(9) . 2_656 ? O4b C27b 3.774(12) . 2_656 ? C10a H29aa 3.774(9) 2_656 2_756 ? C28b H4bb 3.775(9) . 2_646 ? C20b C33b 3.775(13) . . ? O3b C27b 3.775(12) . 2_656 ? H21aa F15 3.778(7) 1_455 2_546 ? O5b H25bb 3.779(7) . . ? H21ab F17 3.779(11) 1_455 2_546 ? N3a C9a 3.779(10) 2_656 2_656 ? O1b C21b 3.780(12) . . ? C26a H29aa 3.784(12) 1_455 1_455 ? C9b F17 3.793(13) . 2_656 ? O4a H14aa 3.794(6) 2_656 1_464 ? N1b C17b 3.795(12) . . ? C31a H34aa 3.795(10) 1_455 1_455 ? C16b C25b 3.803(16) . . ? Mn2a H31aa 3.8038(18) 2_656 2_656 ? C13a C15a 3.805(12) 2_656 2_656 ? C3a H20ab 3.805(12) 2_656 2_656 ? C8b C10b 3.805(12) . . ? C8a C10a 3.808(12) 2_656 2_656 ? C1a H10ab 3.810(9) 2_656 2_656 ? Mn2a H26aa 3.8102(16) 2_656 2_656 ? C4a C14a 3.814(13) 2_656 1_464 ? C13b C15b 3.814(13) . . ? C11a H14aa 3.815(10) 2_656 2_656 ? O2b C2b 3.816(10) . . ? C24b H20bb 3.817(9) . . ? O3a H20aa 3.817(6) 2_656 2_656 ? C5b C18b 3.819(12) . . ? C28a C30a 3.821(14) 1_455 1_455 ? N2a C7a 3.823(12) 2_656 2_656 ? C9b H12bb 3.823(8) . . ? N4a C32a 3.823(12) 1_455 1_455 ? C5a C18a 3.824(13) 2_656 2_656 ? N6b C22b 3.824(13) . . ? C20a C33a 3.824(12) 1_455 1_455 ? C23a C25a 3.825(14) 1_455 1_455 ? C3a H5aa 3.827(11) 2_656 2_656 ? N6a C27a 3.828(13) 1_455 1_455 ? O3b H32bb 3.830(6) . . ? N3a C12a 3.836(11) 2_656 2_656 ? C23b C25b 3.837(13) . . ? C23b C29b 3.837(13) . . ? C5a H15ab 3.838(9) 2_656 1_464 ? C5b C21b 3.838(15) . . ? C26b C30b 3.840(17) . 2_646 ? H27ab F16 3.840(15) 1_455 2_646 ? C14b H9ba 3.843(9) . . ? C14b H20ba 3.843(9) . 1_455 ? N5a C22a 3.845(12) 1_455 1_455 ? C13a C19a 3.845(12) 2_656 2_656 ? C4a H30ab 3.846(10) 2_656 2_656 ? C3b H20bb 3.847(9) . . ? N5b C27b 3.850(12) . . ? Mn1a H19ab 3.8499(13) 2_656 2_656 ? C28b C30b 3.850(14) . . ? N4b C32b 3.851(12) . . ? N1a C17a 3.852(11) 2_656 2_656 ? C9a C18a 3.852(12) 2_656 2_656 ? C23a C29a 3.853(12) 1_455 1_455 ? H32aa F13 3.854(9) 1_455 2_646 ? N4b C1b 3.854(12) . . ? C13b C19b 3.854(12) . . ? H10aa F13 3.859(8) 2_656 . ? C19b H15ba 3.859(8) . . ? H9aa F14 3.860(8) 2_656 . ? O4a C30a 3.860(12) 2_656 2_656 ? C28a C34a 3.861(13) 1_455 1_455 ? Mn1a H11aa 3.8613(8) 2_656 2_656 ? C2b C27b 3.862(14) . 2_656 ? C2b H30bb 3.862(9) . . ? Mn1a H9ab 3.8624(13) 2_656 2_656 ? C3a H16ab 3.864(11) 2_656 1_464 ? Mn2a H25ab 3.8641(17) 2_656 2_656 ? N3b C12b 3.865(11) . . ? C34a H22aa 3.865(9) 1_455 1_455 ? N2b C7b 3.865(11) . . ? O5b C1b 3.866(11) . . ? Mn2b H29ba 3.8661(15) . . ? C3b H27ba 3.869(8) . 2_656 ? C15a H4aa 3.869(9) 2_656 2_656 ? H3ac F14 3.870(9) 2_656 . ? C24a C33a 3.871(13) 1_455 1_455 ? C1a C9a 3.871(13) 2_656 2_656 ? N3b C2b 3.872(11) . . ? C14a H10aa 3.872(8) 2_656 2_656 ? Mn1a H10ab 3.8726(11) 2_656 2_656 ? C29a F13 3.873(14) 1_455 2_646 ? Mn2a H29aa 3.8735(13) 2_656 2_656 ? C14b C34b 3.874(12) . 1_455 ? C14a H17ab 3.876(9) 2_656 2_656 ? O4a H15ab 3.877(6) 2_656 2_656 ? C12b H9bb 3.877(8) . . ? C3b H30bb 3.878(9) . . ? C24b C33b 3.879(14) . . ? H29aa F16 3.879(7) 1_455 2_646 ? Mn1b H27ba 3.8795(15) . 2_656 ? H9ba F17 3.880(10) . 2_656 ? C2a C29a 3.881(15) 2_656 2_656 ? C5a H31aa 3.886(9) 2_656 1_464 ? C9b C18b 3.886(12) . . ? C28b C34b 3.891(12) . . ? C19a H7aa 3.892(9) 2_656 2_656 ? C17a C25a 3.893(14) 2_656 1_454 ? C10b H31ba 3.894(9) . 2_656 ? C8a C14a 3.895(12) 2_656 2_656 ? H22aa F16 3.896(9) 1_455 2_646 ? C11b H32ba 3.897(9) . 2_656 ? Mn2a H24ab 3.8971(15) 2_656 2_656 ? Mn2a H34aa 3.8980(17) 2_656 2_656 ? H10ba F16 3.898(16) . 2_656 ? C8b C14b 3.899(11) . . ? O1a N1a 3.903(9) 2_656 2_656 ? C9a H29ab 3.904(8) 2_656 2_756 ? C29a H25aa 3.905(10) 1_455 1_455 ? C33b H20ba 3.906(9) . . ? N2a H7ab 3.906(7) 2_656 2_656 ? C24b H27ba 3.908(10) . . ? O5b H29ba 3.909(7) . . ? C33a F16 3.911(14) 1_455 2_646 ? C4b H30ba 3.911(10) . . ? Mn2b H34bb 3.9112(13) . . ? C29b H32ba 3.913(9) . . ? C19b H7bb 3.914(9) . . ? Mn2a H30ab 3.9145(14) 2_656 2_656 ? Mn2b H20ba 3.9148(12) . . ? O4a H16ab 3.916(6) 2_656 1_464 ? C11a H9aa 3.917(11) 2_656 2_656 ? O3b C26b 3.918(14) . 2_656 ? C6a H31aa 3.918(11) 2_656 1_464 ? H11ab F14 3.919(9) 2_656 . ? H12ab F13 3.920(8) 2_656 . ? O4a C1a 3.925(11) 2_656 2_656 ? O2a H25aa 3.927(6) 2_656 2_656 ? C23a H25ab 3.929(10) 1_455 1_455 ? C4b H25ba 3.929(12) . . ? O1b N5b 3.929(9) . . ? C16b H25ba 3.930(10) . . ? C2a H5aa 3.931(9) 2_656 2_656 ? C4a C30a 3.931(14) 2_656 2_656 ? Mn2a C26a 3.931(12) 2_656 2_656 ? O3a C10a 3.931(11) 2_656 2_656 ? C4b H29bb 3.933(12) . . ? Mn2a C31a 3.937(10) 2_656 2_656 ? C1b C26b 3.937(16) . 2_656 ? C12a H4ac 3.937(9) 2_656 1_454 ? C18a H5ab 3.938(9) 2_656 2_656 ? N4b H32bb 3.941(7) . . ? C16a H5aa 3.942(13) 2_656 1_454 ? C34a H30aa 3.943(9) 1_455 1_455 ? Mn2b H24ba 3.9448(18) . . ? O1a N5a 3.947(10) 2_656 2_656 ? H29aa P3 3.947(3) 1_455 2_646 ? C4b H28bb 3.947(13) . 2_656 ? H3aa F18 3.948(8) 2_656 . ? Mn1a C11a 3.949(10) 2_656 2_656 ? H10bb F17 3.951(10) . 2_656 ? C6b H9bb 3.952(9) . . ? O2b O5b 3.952(9) . . ? C16b H24bb 3.953(10) . . ? C10a H3aa 3.953(9) 2_656 2_656 ? O4a H19ab 3.957(6) 2_656 2_656 ? N1a H17aa 3.957(7) 2_656 2_656 ? C8b H10ba 3.958(9) . . ? N2b H7ba 3.958(6) . . ? Mn1a H14aa 3.9585(5) 2_656 2_656 ? C21b H34ba 3.959(11) . . ? N3b H12ba 3.962(7) . . ? O3b H34bb 3.967(6) . . ? C8a H10ab 3.967(8) 2_656 2_656 ? O2a C7a 3.968(12) 2_656 2_656 ? C10b C28b 3.969(14) . 2_656 ? C22a H28ab 3.969(8) 1_455 1_455 ? C28b H30ba 3.969(9) . . ? C8a H30ab 3.972(8) 2_656 2_756 ? O5a H29aa 3.973(6) 2_656 2_656 ? Mn2b H21ba 3.9736(14) . . ? C16b H22bb 3.975(10) . 1_455 ? C7a H30ab 3.975(9) 2_656 2_756 ? C28a H30ab 3.977(10) 1_455 1_455 ? N1a C15a 3.977(12) 2_656 2_656 ? O3a C2a 3.978(11) 2_656 2_656 ? H11ba F17 3.981(10) . 2_656 ? N5a H22ab 3.981(7) 1_455 1_455 ? H23ab P3 3.981(3) 1_455 2_646 ? C17a H26aa 3.983(10) 2_656 1_454 ? C16b H14ba 3.984(9) . . ? O2a H9ab 3.984(6) 2_656 2_656 ? N3b H10bb 3.985(7) . . ? C18b H5bb 3.985(9) . . ? C4a H13aa 3.985(10) 2_656 1_464 ? N5b C2b 3.986(11) . . ? C5b H21bb 3.987(9) . . ? C3b C26b 3.988(15) . 2_656 ? C20b H3ba 3.988(11) . . ? N5b H27bb 3.988(7) . . ? H10aa P3 3.990(2) 2_656 . ? C13a H15ab 3.990(9) 2_656 2_656 ? N1a H15aa 3.991(7) 2_656 2_656 ? C13b H15bb 3.992(9) . . ? C33a H20aa 3.992(9) 1_455 1_455 ? O2a H16aa 3.992(6) 2_656 1_464 ? C17a H25ab 3.992(9) 2_656 1_454 ? C19b H21ba 3.993(9) . . ? C26a H24aa 3.993(11) 1_455 1_455 ? C7a H4aa 3.993(10) 2_656 2_756 ? N5b H25ba 3.995(7) . . ? N5a C20a 3.996(11) 1_455 1_455 ? C4b H32ba 3.999(11) . 1_455 ? C2b H26ba 4.001(10) . 2_656 ? H3aa P3 4.001(3) 2_656 . ? C23b H25bb 4.002(9) . . ? C7a H29ab 4.003(9) 2_656 2_756 ? C1b H20ba 4.005(9) . . ? N1b C15b 4.006(11) . . ? O5b H26ba 4.006(7) . 2_656 ? O3a H24ab 4.007(6) 2_656 2_656 ? C27b H23bb 4.007(10) . . ? N3b C10b 4.008(12) . . ? N2a H5aa 4.009(7) 2_656 2_656 ? N5a H20ab 4.010(7) 1_455 1_455 ? N6a H26aa 4.010(7) 1_455 1_455 ? N5b C25b 4.010(13) . . ? C9a H19ab 4.014(8) 2_656 2_656 ? C2b C30b 4.015(13) . . ? C1b C34b 4.015(13) . . ? O5a C27a 4.015(13) 2_656 2_656 ? N2b C5b 4.015(11) . . ? C6a H32ab 4.017(12) 2_656 1_464 ? N6b C20b 4.017(11) . . ? C4a H14ab 4.019(10) 2_656 1_464 ? C3a H25aa 4.019(11) 2_656 2_656 ? C9a H3ac 4.020(8) 2_656 2_656 ? C4a H19aa 4.021(10) 2_656 2_656 ? C29a H24ab 4.022(10) 1_455 1_455 ? N1a C2a 4.022(12) 2_656 2_656 ? N2a C5a 4.023(11) 2_656 2_656 ? N6a C25a 4.026(12) 1_455 1_455 ? N4b C30b 4.029(11) . . ? C28a F13 4.034(14) 1_455 2_646 ? C10a P3 4.035(8) 2_656 . ? C27b H33ba 4.037(10) . . ? C31a H29ab 4.037(10) 1_455 1_455 ? C5a C31a 4.040(14) 2_656 1_464 ? C17a C26a 4.044(16) 2_656 1_454 ? C9a C29a 4.044(12) 2_656 2_756 ? Mn2b C21b 4.045(10) . . ? N2b C1b 4.047(12) . . ? C2b C25b 4.053(14) . . ? C24a F16 4.053(15) 1_455 2_646 ? C2a C15a 4.054(13) 2_656 2_656 ? H11bb P3 4.055(3) . 2_656 ? O3b C32b 4.056(11) . . ? C1b C2b 4.058(12) . . ? C4a C7a 4.061(13) 2_656 2_556 ? N4a C30a 4.068(10) 1_455 1_455 ? C1a C16a 4.068(16) 2_656 1_464 ? C21a F18 4.076(14) 1_455 2_546 ? C6a C32a 4.077(16) 2_656 1_464 ? C1a C25a 4.080(14) 2_656 2_656 ? C15b C34b 4.084(12) . 1_455 ? N3a C10a 4.085(10) 2_656 2_656 ? C1a C20a 4.089(13) 2_656 2_656 ? O2a C6a 4.090(14) 2_656 2_656 ? C4a C13a 4.091(13) 2_656 1_464 ? C3a C27a 4.098(14) 2_656 2_756 ? O3a O4a 4.101(8) 2_656 2_656 ? C2a C5a 4.107(14) 2_656 2_656 ? C11b C29b 4.107(14) . 2_656 ? C11b F16 4.109(17) . 2_656 ? O1a C9a 4.116(10) 2_656 2_656 ? O4a N2a 4.121(9) 2_656 2_656 ? C1a C2a 4.121(13) 2_656 2_656 ? O1a C29a 4.122(11) 2_656 2_656 ? C1a C5a 4.124(14) 2_656 2_656 ? C11b C31b 4.125(14) . 2_656 ? N1b C1b 4.126(12) . . ? C27a F16 4.126(17) 1_455 2_646 ? H20aa P3 4.131(3) 1_455 2_546 ? N3a C2a 4.132(12) 2_656 2_656 ? N1a C1a 4.134(12) 2_656 2_656 ? C1b C30b 4.140(13) . . ? C29a F16 4.143(13) 1_455 2_646 ? N6a F13 4.145(11) 1_455 2_646 ? N2b C2b 4.155(12) . . ? N6b C2b 4.158(12) . . ? O3a N6a 4.159(9) 2_656 2_656 ? N4a C25a 4.161(12) 1_455 1_455 ? N2b C15b 4.167(12) . . ? Mn1a H31aa 4.1688(10) 2_656 2_656 ? N5b C20b 4.174(11) . . ? N1a C10a 4.176(11) 2_656 2_656 ? O3b C31b 4.178(12) . . ? N2b F17 4.180(12) . 2_656 ? O5b N4b 4.181(9) . . ? N1b C16b 4.182(12) . . ? Mn2a C27a 4.186(11) 2_656 2_656 ? Mn1a C7a 4.189(10) 2_656 2_656 ? N5b C1b 4.189(12) . . ? C2b C29b 4.191(13) . . ? O2a C16a 4.196(15) 2_656 1_464 ? N5a C30a 4.197(12) 1_455 1_455 ? Mn2a C32a 4.198(10) 2_656 2_656 ? C3a C16a 4.203(16) 2_656 1_464 ? Mn1a C12a 4.208(10) 2_656 2_656 ? N1b C10b 4.211(11) . . ? O1b C34b 4.213(10) . . ? C2a C14a 4.214(12) 2_656 1_464 ? N6b C30b 4.221(13) . . ? N6b C21b 4.222(12) . . ? N3a C5a 4.222(12) 2_656 2_656 ? N3b C5b 4.222(10) . . ? C10b F13 4.225(13) . 2_656 ? Mn2b C32b 4.228(9) . . ? O2b C20b 4.229(12) . . ? N6a C26a 4.229(14) 1_455 1_455 ? C2a C25a 4.230(15) 2_656 2_656 ? C4b C27b 4.232(16) . 2_656 ? O1a C32a 4.232(12) 2_656 2_656 ? C1a F14 4.232(13) 2_656 . ? C11a F14 4.233(13) 2_656 . ? C33a F14 4.236(14) 1_455 2_646 ? C20a F18 4.239(12) 1_455 2_546 ? N6a C20a 4.242(10) 1_455 1_455 ? O4a C8a 4.243(10) 2_656 2_656 ? C3a C10a 4.243(15) 2_656 2_656 ? O5b C33b 4.243(10) . . ? N4b C25b 4.244(12) . . ? N4a C31a 4.246(12) 1_455 1_455 ? C28a P3 4.252(10) 1_455 2_646 ? C11b F13 4.257(12) . 2_656 ? O2a C19a 4.258(10) 2_656 2_656 ? N2a C15a 4.259(11) 2_656 2_656 ? O3a C28a 4.266(11) 2_656 2_656 ? Mn2a C10a 4.273(9) 2_656 2_656 ? O4a N6a 4.273(10) 2_656 2_656 ? Mn1a C30a 4.274(9) 2_656 2_656 ? N3a C11a 4.276(12) 2_656 2_656 ? C7b F13 4.276(15) . 2_656 ? O4a C14a 4.277(10) 2_656 2_656 ? C2a C26a 4.279(16) 2_656 2_656 ? O5a C16a 4.279(14) 2_656 1_464 ? O3b C29b 4.280(11) . . ? C2a C19a 4.284(14) 2_656 2_656 ? Mn2b H27ba 4.2873(17) . 2_656 ? Mn1a C4a 4.288(9) 2_656 2_656 ? O5b C27b 4.289(12) . 2_656 ? C20a P3 4.292(9) 1_455 2_546 ? Mn2b C22b 4.295(11) . . ? C4a C29a 4.296(15) 2_656 2_656 ? O1a C12a 4.303(11) 2_656 2_656 ? C16a C25a 4.303(16) 2_656 1_454 ? O3b N6b 4.307(10) . . ? O3a C34a 4.309(11) 2_656 2_656 ? C13a C17a 4.310(11) 2_656 2_656 ? C22b C33b 4.310(14) . . ? C23a C27a 4.311(13) 1_455 1_455 ? C7a C18a 4.312(13) 2_656 2_656 ? C8b C12b 4.312(11) . . ? Mn2b C27b 4.313(11) . . ? C23b C27b 4.316(14) . . ? C13b C17b 4.317(14) . . ? O5a C24a 4.321(11) 2_656 2_656 ? C22a F16 4.323(13) 1_455 2_646 ? O3a N2a 4.324(10) 2_656 2_656 ? C22a C33a 4.326(12) 1_455 1_455 ? Mn2a H11aa 4.3289(17) 2_656 2_656 ? Mn2b C31b 4.329(10) . . ? C28b C32b 4.329(13) . . ? Mn1a C6a 4.332(12) 2_656 2_656 ? Mn2a C3a 4.334(11) 2_656 2_656 ? O5b C27b 4.335(12) . . ? Mn2a C22a 4.341(9) 2_656 2_656 ? C1a C24a 4.343(14) 2_656 2_656 ? O5a N4a 4.345(9) 2_656 2_656 ? C11a P3 4.354(10) 2_656 . ? C34a F13 4.357(13) 1_455 2_646 ? C3a C9a 4.358(15) 2_656 2_656 ? C8a C12a 4.360(13) 2_656 2_656 ? Mn2b C4b 4.361(10) . . ? O2a N3a 4.368(9) 2_656 2_656 ? Mn1a C17a 4.368(9) 2_656 2_656 ? O4a C17a 4.373(11) 2_656 2_656 ? C12a F13 4.374(12) 2_656 . ? O5b C24b 4.374(11) . . ? O1b C28b 4.375(11) . . ? Mn1b C3b 4.375(9) . . ? Mn2a C4a 4.376(9) 2_656 2_656 ? O3a C22a 4.380(11) 2_656 2_656 ? C20a F14 4.384(13) 1_455 2_546 ? O1a C23a 4.388(11) 2_656 2_656 ? O3b C23b 4.388(11) . . ? C11b C32b 4.388(13) . 2_656 ? C7b C18b 4.389(13) . . ? Mn1a C3a 4.391(11) 2_656 2_656 ? Mn1a H4aa 4.3917(12) 2_656 2_656 ? C9a C30a 4.392(12) 2_656 2_756 ? N3a C31a 4.393(13) 2_656 2_656 ? Mn1b C4b 4.395(9) . . ? C28a C32a 4.395(14) 1_455 1_455 ? O5b C26b 4.395(15) . . ? Mn1b H25bb 4.4029(18) . . ? O2a C13a 4.405(11) 2_656 2_656 ? Mn2b C26b 4.407(13) . . ? O3a C26a 4.407(13) 2_656 2_656 ? C28b C31b 4.412(14) . . ? C8b C11b 4.417(12) . . ? Mn2a H4ac 4.4174(13) 2_656 2_656 ? C21a C33a 4.421(13) 1_455 1_455 ? C14a C31a 4.425(14) 2_656 2_656 ? Mn1a H7ab 4.4253(12) 2_656 2_656 ? Mn2a C21a 4.445(10) 2_656 2_656 ? Mn2b C3b 4.451(9) . . ? Mn1a N6a 4.458(7) 2_656 2_656 ? Mn2a N2a 4.469(8) 2_656 2_656 ? C33a P3 4.471(10) 1_455 2_646 ? C21a P3 4.480(11) 1_455 2_546 ? Mn1a C16a 4.483(12) 2_656 2_656 ? Mn1b C20b 4.513(9) . . ? C9b P3 4.561(9) . 2_656 ? C29a P3 4.562(11) 1_455 2_646 ? Mn1b N4b 4.575(7) . . ? C10b P3 4.612(9) . 2_656 ? Mn1b N6b 4.668(8) . . ? C11b P3 4.686(10) . 2_656 ? Mn1a N4a 4.721(7) 2_656 2_656 ? C27a P3 4.725(11) 1_455 2_646 ? Mn1b C27b 4.738(12) . 2_656 ? Mn1a C31a 4.759(11) 2_656 2_656 ? Mn2a N3a 4.776(7) 2_656 2_656 ? Mn1b C25b 4.803(11) . . ? loop_ _geom_angle_atom_site_label_1 #ActaC _geom_angle_atom_site_label_2 #ActaC _geom_angle_atom_site_label_3 #ActaC _geom_angle #ActaC _geom_angle_site_symmetry_1 #ActaC _geom_angle_site_symmetry_2 #ActaC _geom_angle_site_symmetry_3 #ActaC _geom_angle_publ_flag #ActaC O1b Mn1b O2b 98.4(2) . . . ? O1b Mn1b O4b 96.5(2) . . . ? O2b Mn1b O4b 96.3(2) . . . ? O1b Mn2b O5b 95.8(2) . . . ? O1b Mn2b N5b 177.1(3) . . . ? O5b Mn2b N5b 84.6(3) . . . ? Mn1b O1b Mn2b 121.6(3) . . . ? C1b O2b Mn1b 128.1(6) . . . ? C2b O4b Mn1b 130.5(5) . . . ? C2b O5b Mn2b 130.2(6) . . . ? C34b N4b C20b 108.7(6) . . . ? C34b N4b C23b 111.8(7) . . . ? C20b N4b C23b 105.6(7) . . . ? C29b N5b C30b 109.3(6) . . . ? C29b N5b C33b 112.2(6) . . . ? C29b N5b Mn2b 104.3(5) . . . ? C30b N5b C33b 105.2(6) . . . ? C30b N5b Mn2b 114.5(5) . . . ? C33b N5b Mn2b 111.5(5) . . . ? C24b N6b C28b 113.3(7) . . . ? C24b N6b C25b 109.9(8) . . . ? C28b N6b C25b 104.1(7) . . . ? O3b C1b O2b 123.9(8) . . . ? O3b C1b C3b 119.3(8) . . . ? O2b C1b C3b 116.8(8) . . . ? O5b C2b O4b 124.8(7) . . . ? O5b C2b C4b 117.7(8) . . . ? O4b C2b C4b 117.5(8) . . . ? H3bb C3b H3bc 112.0(8) . . . ? H3bb C3b H3ba 109.0(7) . . . ? H3bb C3b C1b 111.5(8) . . . ? H3bc C3b H3ba 106.4(8) . . . ? H3bc C3b C1b 109.3(7) . . . ? H3ba C3b C1b 108.6(7) . . . ? H4bc C4b H4bb 110.7(11) . . . ? H4bc C4b H4ba 108.7(10) . . . ? H4bc C4b C2b 109.9(8) . . . ? H4bb C4b H4ba 108.3(9) . . . ? H4bb C4b C2b 109.8(9) . . . ? H4ba C4b C2b 109.4(9) . . . ? H20bb C20b H20ba 108.7(9) . . . ? H20bb C20b N4b 111.2(7) . . . ? H20bb C20b C21b 109.4(8) . . . ? H20ba C20b N4b 111.3(8) . . . ? H20ba C20b C21b 109.6(8) . . . ? N4b C20b C21b 106.7(8) . . . ? H21ba C21b H21bb 109.7(10) . . . ? H21ba C21b C20b 112.5(9) . . . ? H21ba C21b C22b 108.8(10) . . . ? H21bb C21b C20b 113.0(10) . . . ? H21bb C21b C22b 109.1(10) . . . ? C20b C21b C22b 103.6(9) . . . ? H22bb C22b H22ba 103.5(9) . . . ? H22bb C22b C21b 114.8(9) . . . ? H22bb C22b C23b 112.5(10) . . . ? H22ba C22b C21b 114.6(10) . . . ? H22ba C22b C23b 110.4(9) . . . ? C21b C22b C23b 101.3(8) . . . ? H23bb C23b N4b 112.1(8) . . . ? H23bb C23b C24b 106.2(8) . . . ? H23bb C23b C22b 111.4(8) . . . ? N4b C23b C24b 109.8(7) . . . ? N4b C23b C22b 106.6(8) . . . ? C24b C23b C22b 110.8(9) . . . ? H24bb C24b H24ba 107.4(9) . . . ? H24bb C24b N6b 109.0(8) . . . ? H24bb C24b C23b 107.5(8) . . . ? H24ba C24b N6b 110.3(8) . . . ? H24ba C24b C23b 111.5(8) . . . ? N6b C24b C23b 111.0(8) . . . ? H25ba C25b H25bb 108.3(9) . . . ? H25ba C25b C26b 97.7(9) . . . ? H25ba C25b N6b 112.5(9) . . . ? H25bb C25b C26b 124.7(10) . . . ? H25bb C25b N6b 107.8(8) . . . ? C26b C25b N6b 105.6(8) . . . ? H26bb C26b H26ba 103.2(11) . . . ? H26bb C26b C25b 118.0(11) . . . ? H26bb C26b C27b 115.8(11) . . . ? H26ba C26b C25b 108.1(10) . . . ? H26ba C26b C27b 104.7(9) . . . ? C25b C26b C27b 106.1(10) . . . ? H27bb C27b H27ba 105.2(10) . . . ? H27bb C27b C26b 107.3(9) . . . ? H27bb C27b C28b 112.4(9) . . . ? H27ba C27b C26b 113.4(10) . . . ? H27ba C27b C28b 112.4(8) . . . ? C26b C27b C28b 106.1(10) . . . ? H28bb C28b C29b 108.7(8) . . . ? H28bb C28b C27b 108.5(8) . . . ? H28bb C28b N6b 112.1(8) . . . ? C29b C28b C27b 112.1(8) . . . ? C29b C28b N6b 107.6(7) . . . ? C27b C28b N6b 107.9(8) . . . ? H29bb C29b H29ba 108.2(8) . . . ? H29bb C29b N5b 110.8(8) . . . ? H29bb C29b C28b 106.1(8) . . . ? H29ba C29b N5b 110.9(7) . . . ? H29ba C29b C28b 107.4(8) . . . ? N5b C29b C28b 113.1(7) . . . ? H30bb C30b H30ba 107.4(8) . . . ? H30bb C30b C31b 114.9(8) . . . ? H30bb C30b N5b 109.4(7) . . . ? H30ba C30b C31b 113.4(8) . . . ? H30ba C30b N5b 108.6(8) . . . ? C31b C30b N5b 102.9(7) . . . ? H31bb C31b H31ba 106.9(8) . . . ? H31bb C31b C32b 110.5(8) . . . ? H31bb C31b C30b 113.6(9) . . . ? H31ba C31b C32b 109.3(8) . . . ? H31ba C31b C30b 113.6(8) . . . ? C32b C31b C30b 102.9(7) . . . ? H32bb C32b H32ba 105.5(7) . . . ? H32bb C32b C31b 113.1(8) . . . ? H32bb C32b C33b 108.0(7) . . . ? H32ba C32b C31b 114.3(8) . . . ? H32ba C32b C33b 109.3(8) . . . ? C31b C32b C33b 106.5(7) . . . ? H33ba C33b C34b 108.4(7) . . . ? H33ba C33b N5b 108.9(7) . . . ? H33ba C33b C32b 109.6(8) . . . ? C34b C33b N5b 110.5(7) . . . ? C34b C33b C32b 114.2(7) . . . ? N5b C33b C32b 105.0(6) . . . ? H34ba C34b H34bb 108.5(7) . . . ? H34ba C34b N4b 109.0(8) . . . ? H34ba C34b C33b 108.7(8) . . . ? H34bb C34b N4b 109.9(7) . . . ? H34bb C34b C33b 109.5(8) . . . ? N4b C34b C33b 111.3(7) . . . ? F15 P3 F18 93.5(5) . . . ? F15 P3 F16 177.7(7) . . . ? F15 P3 F17 88.8(5) . . . ? F15 P3 F14 93.9(5) . . . ? F15 P3 F13 86.4(4) . . . ? F18 P3 F16 88.4(6) . . . ? F18 P3 F17 87.7(5) . . . ? F18 P3 F14 99.6(5) . . . ? F18 P3 F13 177.1(5) . . . ? F16 P3 F17 90.0(6) . . . ? F16 P3 F14 87.1(6) . . . ? F16 P3 F13 91.6(5) . . . ? F17 P3 F14 172.0(6) . . . ? F17 P3 F13 89.5(5) . . . ? F14 P3 F13 83.2(5) . . . ? C19b N1b C5b 109.6(7) . . . ? C19b N1b C8b 113.2(7) . . . ? C5b N1b C8b 104.7(6) . . . ? C10b N2b C13b 104.0(6) . . . ? C10b N2b C9b 108.6(6) . . . ? C13b N2b C9b 111.2(7) . . . ? C15b N3b C14b 110.4(6) . . . ? C15b N3b C18b 107.8(7) . . . ? C14b N3b C18b 112.1(7) . . . ? H5ba C5b H5bb 105.2(8) . . . ? H5ba C5b N1b 111.4(7) . . . ? H5ba C5b C6b 112.1(8) . . . ? H5bb C5b N1b 110.8(7) . . . ? H5bb C5b C6b 113.2(8) . . . ? N1b C5b C6b 104.3(7) . . . ? H6ba C6b H6bb 105.0(7) . . . ? H6ba C6b C7b 114.2(9) . . . ? H6ba C6b C5b 111.3(8) . . . ? H6bb C6b C7b 114.4(9) . . . ? H6bb C6b C5b 109.5(9) . . . ? C7b C6b C5b 102.5(7) . . . ? H7ba C7b H7bb 108.9(9) . . . ? H7ba C7b C6b 112.3(9) . . . ? H7ba C7b C8b 110.8(8) . . . ? H7bb C7b C6b 110.0(8) . . . ? H7bb C7b C8b 109.9(8) . . . ? C6b C7b C8b 104.9(8) . . . ? H8ba C8b C9b 109.2(7) . . . ? H8ba C8b N1b 110.0(7) . . . ? H8ba C8b C7b 110.4(7) . . . ? C9b C8b N1b 110.1(7) . . . ? C9b C8b C7b 111.0(7) . . . ? N1b C8b C7b 106.2(7) . . . ? H9bb C9b H9ba 108.3(7) . . . ? H9bb C9b C8b 130.3(8) . . . ? H9bb C9b N2b 100.1(7) . . . ? H9ba C9b C8b 102.9(8) . . . ? H9ba C9b N2b 100.1(7) . . . ? C8b C9b N2b 111.5(7) . . . ? H10ba C10b H10bb 106.5(9) . . . ? H10ba C10b N2b 110.5(7) . . . ? H10ba C10b C11b 111.7(8) . . . ? H10bb C10b N2b 109.1(7) . . . ? H10bb C10b C11b 113.0(7) . . . ? N2b C10b C11b 106.0(7) . . . ? H11bb C11b H11ba 109.1(9) . . . ? H11bb C11b C10b 115.2(8) . . . ? H11bb C11b C12b 113.3(9) . . . ? H11ba C11b C10b 110.6(8) . . . ? H11ba C11b C12b 107.2(7) . . . ? C10b C11b C12b 101.0(7) . . . ? H12ba C12b H12bb 107.2(7) . . . ? H12ba C12b C11b 114.5(8) . . . ? H12ba C12b C13b 109.3(8) . . . ? H12bb C12b C11b 111.2(8) . . . ? H12bb C12b C13b 109.8(8) . . . ? C11b C12b C13b 104.9(7) . . . ? H13bb C13b N2b 110.6(7) . . . ? H13bb C13b C14b 105.8(7) . . . ? H13bb C13b C12b 110.3(8) . . . ? N2b C13b C14b 110.0(7) . . . ? N2b C13b C12b 107.9(7) . . . ? C14b C13b C12b 112.4(7) . . . ? H14ba C14b H14bb 108.1(7) . . . ? H14ba C14b N3b 109.8(8) . . . ? H14ba C14b C13b 108.9(8) . . . ? H14bb C14b N3b 108.8(8) . . . ? H14bb C14b C13b 110.0(8) . . . ? N3b C14b C13b 111.1(6) . . . ? H15bb C15b H15ba 107.5(8) . . . ? H15bb C15b N3b 112.5(8) . . . ? H15bb C15b C16b 109.9(8) . . . ? H15ba C15b N3b 111.5(8) . . . ? H15ba C15b C16b 109.9(8) . . . ? N3b C15b C16b 105.4(7) . . . ? H16ba C16b H16bb 103.9(8) . . . ? H16ba C16b C15b 113.2(9) . . . ? H16ba C16b C17b 113.9(8) . . . ? H16bb C16b C15b 112.0(8) . . . ? H16bb C16b C17b 112.1(8) . . . ? C15b C16b C17b 102.1(8) . . . ? H17bb C17b H17ba 105.8(9) . . . ? H17bb C17b C18b 115.6(8) . . . ? H17bb C17b C16b 111.8(8) . . . ? H17ba C17b C18b 111.4(8) . . . ? H17ba C17b C16b 109.3(8) . . . ? C18b C17b C16b 103.0(8) . . . ? H18ba C18b C17b 107.9(8) . . . ? H18ba C18b N3b 114.9(7) . . . ? H18ba C18b C19b 108.5(7) . . . ? C17b C18b N3b 104.5(7) . . . ? C17b C18b C19b 111.2(7) . . . ? N3b C18b C19b 109.8(7) . . . ? H19bb C19b H19ba 105.0(7) . . . ? H19bb C19b N1b 111.2(7) . . . ? H19bb C19b C18b 111.2(8) . . . ? H19ba C19b N1b 109.3(8) . . . ? H19ba C19b C18b 107.2(7) . . . ? N1b C19b C18b 112.6(7) . . . ? C23a N4a C34a 113.3(7) 1_455 1_455 1_455 ? C23a N4a C20a 103.8(6) 1_455 1_455 1_455 ? C34a N4a C20a 109.4(7) 1_455 1_455 1_455 ? C24a N5a C25a 109.5(7) 1_455 1_455 1_455 ? C24a N5a C28a 110.6(7) 1_455 1_455 1_455 ? C25a N5a C28a 107.1(7) 1_455 1_455 1_455 ? C33a N6a C29a 113.1(7) 1_455 1_455 1_455 ? C33a N6a C30a 106.9(7) 1_455 1_455 1_455 ? C29a N6a C30a 109.5(6) 1_455 1_455 1_455 ? H20ab C20a H20aa 106.5(8) 1_455 1_455 1_455 ? H20ab C20a C21a 110.7(7) 1_455 1_455 1_455 ? H20ab C20a N4a 112.4(7) 1_455 1_455 1_455 ? H20aa C20a C21a 111.2(8) 1_455 1_455 1_455 ? H20aa C20a N4a 111.3(7) 1_455 1_455 1_455 ? C21a C20a N4a 104.9(7) 1_455 1_455 1_455 ? H21ab C21a H21aa 104.2(9) 1_455 1_455 1_455 ? H21ab C21a C20a 115.4(9) 1_455 1_455 1_455 ? H21ab C21a C22a 112.6(9) 1_455 1_455 1_455 ? H21aa C21a C20a 112.6(8) 1_455 1_455 1_455 ? H21aa C21a C22a 110.2(9) 1_455 1_455 1_455 ? C20a C21a C22a 102.1(8) 1_455 1_455 1_455 ? H22ab C22a H22aa 108.9(8) 1_455 1_455 1_455 ? H22ab C22a C23a 112.4(9) 1_455 1_455 1_455 ? H22ab C22a C21a 108.8(8) 1_455 1_455 1_455 ? H22aa C22a C23a 112.0(8) 1_455 1_455 1_455 ? H22aa C22a C21a 111.0(9) 1_455 1_455 1_455 ? C23a C22a C21a 103.6(7) 1_455 1_455 1_455 ? H23ab C23a N4a 109.5(7) 1_455 1_455 1_455 ? H23ab C23a C22a 109.2(8) 1_455 1_455 1_455 ? H23ab C23a C24a 108.8(8) 1_455 1_455 1_455 ? N4a C23a C22a 109.2(7) 1_455 1_455 1_455 ? N4a C23a C24a 107.8(7) 1_455 1_455 1_455 ? C22a C23a C24a 112.3(8) 1_455 1_455 1_455 ? H24ab C24a H24aa 106.7(8) 1_455 1_455 1_455 ? H24ab C24a N5a 109.4(7) 1_455 1_455 1_455 ? H24ab C24a C23a 109.0(8) 1_455 1_455 1_455 ? H24aa C24a N5a 109.6(8) 1_455 1_455 1_455 ? H24aa C24a C23a 108.9(7) 1_455 1_455 1_455 ? N5a C24a C23a 113.0(7) 1_455 1_455 1_455 ? H25aa C25a H25ab 105.5(8) 1_455 1_455 1_455 ? H25aa C25a N5a 110.6(8) 1_455 1_455 1_455 ? H25aa C25a C26a 112.7(9) 1_455 1_455 1_455 ? H25ab C25a N5a 109.7(8) 1_455 1_455 1_455 ? H25ab C25a C26a 112.0(9) 1_455 1_455 1_455 ? N5a C25a C26a 106.4(8) 1_455 1_455 1_455 ? H26aa C26a H26ab 110.1(11) 1_455 1_455 1_455 ? H26aa C26a C25a 110.9(10) 1_455 1_455 1_455 ? H26aa C26a C27a 111.7(10) 1_455 1_455 1_455 ? H26ab C26a C25a 112.3(10) 1_455 1_455 1_455 ? H26ab C26a C27a 110.2(11) 1_455 1_455 1_455 ? C25a C26a C27a 101.3(9) 1_455 1_455 1_455 ? H27ab C27a H27aa 107.6(9) 1_455 1_455 1_455 ? H27ab C27a C28a 111.6(9) 1_455 1_455 1_455 ? H27ab C27a C26a 114.2(9) 1_455 1_455 1_455 ? H27aa C27a C28a 108.9(9) 1_455 1_455 1_455 ? H27aa C27a C26a 111.5(9) 1_455 1_455 1_455 ? C28a C27a C26a 103.0(8) 1_455 1_455 1_455 ? H28ab C28a C29a 109.0(8) 1_455 1_455 1_455 ? H28ab C28a N5a 108.7(7) 1_455 1_455 1_455 ? H28ab C28a C27a 112.6(9) 1_455 1_455 1_455 ? C29a C28a N5a 110.2(8) 1_455 1_455 1_455 ? C29a C28a C27a 111.6(8) 1_455 1_455 1_455 ? N5a C28a C27a 104.6(7) 1_455 1_455 1_455 ? H29aa C29a H29ab 106.7(8) 1_455 1_455 1_455 ? H29aa C29a C28a 110.5(9) 1_455 1_455 1_455 ? H29aa C29a N6a 109.6(9) 1_455 1_455 1_455 ? H29ab C29a C28a 108.9(9) 1_455 1_455 1_455 ? H29ab C29a N6a 108.2(8) 1_455 1_455 1_455 ? C28a C29a N6a 112.7(7) 1_455 1_455 1_455 ? H30aa C30a H30ab 107.3(8) 1_455 1_455 1_455 ? H30aa C30a N6a 111.6(8) 1_455 1_455 1_455 ? H30aa C30a C31a 110.8(9) 1_455 1_455 1_455 ? H30ab C30a N6a 111.7(8) 1_455 1_455 1_455 ? H30ab C30a C31a 109.6(8) 1_455 1_455 1_455 ? N6a C30a C31a 106.0(7) 1_455 1_455 1_455 ? H31ab C31a H31aa 106.0(9) 1_455 1_455 1_455 ? H31ab C31a C30a 114.4(8) 1_455 1_455 1_455 ? H31ab C31a C32a 113.1(9) 1_455 1_455 1_455 ? H31aa C31a C30a 112.7(9) 1_455 1_455 1_455 ? H31aa C31a C32a 110.6(8) 1_455 1_455 1_455 ? C30a C31a C32a 100.3(8) 1_455 1_455 1_455 ? H32ab C32a H32aa 105.0(9) 1_455 1_455 1_455 ? H32ab C32a C33a 113.6(9) 1_455 1_455 1_455 ? H32ab C32a C31a 109.9(8) 1_455 1_455 1_455 ? H32aa C32a C33a 114.6(8) 1_455 1_455 1_455 ? H32aa C32a C31a 111.0(9) 1_455 1_455 1_455 ? C33a C32a C31a 102.8(8) 1_455 1_455 1_455 ? H33aa C33a N6a 108.5(7) 1_455 1_455 1_455 ? H33aa C33a C34a 109.2(7) 1_455 1_455 1_455 ? H33aa C33a C32a 112.2(8) 1_455 1_455 1_455 ? N6a C33a C34a 110.8(7) 1_455 1_455 1_455 ? N6a C33a C32a 105.7(7) 1_455 1_455 1_455 ? C34a C33a C32a 110.3(8) 1_455 1_455 1_455 ? H34ab C34a H34aa 107.5(8) 1_455 1_455 1_455 ? H34ab C34a N4a 109.0(8) 1_455 1_455 1_455 ? H34ab C34a C33a 108.7(8) 1_455 1_455 1_455 ? H34aa C34a N4a 108.9(7) 1_455 1_455 1_455 ? H34aa C34a C33a 109.9(8) 1_455 1_455 1_455 ? N4a C34a C33a 112.7(7) 1_455 1_455 1_455 ? F20 P4 F19 91.2(5) . . . ? F20 P4 F23 179.0(4) . . . ? F20 P4 F21 92.5(5) . . . ? F20 P4 F22 90.7(4) . . . ? F20 P4 F24 88.9(4) . . . ? F19 P4 F23 88.6(5) . . . ? F19 P4 F21 176.3(5) . . . ? F19 P4 F22 92.0(4) . . . ? F19 P4 F24 89.8(4) . . . ? F23 P4 F21 87.7(5) . . . ? F23 P4 F22 90.3(4) . . . ? F23 P4 F24 90.1(4) . . . ? F21 P4 F22 88.6(4) . . . ? F21 P4 F24 89.6(4) . . . ? F22 P4 F24 178.1(4) . . . ? O1a Mn1a O4a 96.0(2) 2_656 2_656 2_656 ? O1a Mn1a N1a 177.4(3) 2_656 2_656 2_656 ? O4a Mn1a N1a 86.1(3) 2_656 2_656 2_656 ? O1a Mn2a O3a 97.6(3) 2_656 2_656 2_656 ? Mn1a O1a Mn2a 122.9(3) 2_656 2_656 2_656 ? C1a O3a Mn2a 125.9(6) 2_656 2_656 2_656 ? C2a O4a Mn1a 128.4(6) 2_656 2_656 2_656 ? C19a N1a C5a 108.5(6) 2_656 2_656 2_656 ? C19a N1a C8a 111.0(7) 2_656 2_656 2_656 ? C19a N1a Mn1a 106.7(5) 2_656 2_656 2_656 ? C5a N1a C8a 104.2(6) 2_656 2_656 2_656 ? C5a N1a Mn1a 115.5(5) 2_656 2_656 2_656 ? C8a N1a Mn1a 111.0(5) 2_656 2_656 2_656 ? C9a N2a C13a 114.0(7) 2_656 2_656 2_656 ? C9a N2a C10a 109.0(6) 2_656 2_656 2_656 ? C13a N2a C10a 106.5(6) 2_656 2_656 2_656 ? C14a N3a C15a 111.5(7) 2_656 2_656 2_656 ? C14a N3a C18a 112.5(7) 2_656 2_656 2_656 ? C15a N3a C18a 104.6(6) 2_656 2_656 2_656 ? O2a C1a O3a 125.2(8) 2_656 2_656 2_656 ? O2a C1a C3a 118.5(9) 2_656 2_656 2_656 ? O3a C1a C3a 116.3(9) 2_656 2_656 2_656 ? O5a C2a O4a 124.4(8) 2_656 2_656 2_656 ? O5a C2a C4a 119.6(8) 2_656 2_656 2_656 ? O4a C2a C4a 115.9(9) 2_656 2_656 2_656 ? H3ac C3a H3ab 109.7(11) 2_656 2_656 2_656 ? H3ac C3a H3aa 108.4(10) 2_656 2_656 2_656 ? H3ac C3a C1a 111.2(10) 2_656 2_656 2_656 ? H3ab C3a H3aa 107.0(10) 2_656 2_656 2_656 ? H3ab C3a C1a 110.7(9) 2_656 2_656 2_656 ? H3aa C3a C1a 109.7(10) 2_656 2_656 2_656 ? H4ab C4a H4ac 111.6(9) 2_656 2_656 2_656 ? H4ab C4a H4aa 108.3(9) 2_656 2_656 2_656 ? H4ab C4a C2a 111.3(8) 2_656 2_656 2_656 ? H4ac C4a H4aa 106.1(8) 2_656 2_656 2_656 ? H4ac C4a C2a 110.0(9) 2_656 2_656 2_656 ? H4aa C4a C2a 109.5(8) 2_656 2_656 2_656 ? H5aa C5a H5ab 109.2(8) 2_656 2_656 2_656 ? H5aa C5a C6a 111.5(8) 2_656 2_656 2_656 ? H5aa C5a N1a 108.9(8) 2_656 2_656 2_656 ? H5ab C5a C6a 111.5(8) 2_656 2_656 2_656 ? H5ab C5a N1a 108.6(7) 2_656 2_656 2_656 ? C6a C5a N1a 107.1(8) 2_656 2_656 2_656 ? H6ab C6a H6aa 109.4(11) 2_656 2_656 2_656 ? H6ab C6a C5a 114.2(10) 2_656 2_656 2_656 ? H6ab C6a C7a 111.5(9) 2_656 2_656 2_656 ? H6aa C6a C5a 112.4(9) 2_656 2_656 2_656 ? H6aa C6a C7a 108.2(10) 2_656 2_656 2_656 ? C5a C6a C7a 100.8(9) 2_656 2_656 2_656 ? H7aa C7a H7ab 106.2(8) 2_656 2_656 2_656 ? H7aa C7a C8a 110.5(8) 2_656 2_656 2_656 ? H7aa C7a C6a 113.8(9) 2_656 2_656 2_656 ? H7ab C7a C8a 108.9(8) 2_656 2_656 2_656 ? H7ab C7a C6a 111.0(8) 2_656 2_656 2_656 ? C8a C7a C6a 106.4(7) 2_656 2_656 2_656 ? H8ab C8a C9a 106.5(7) 2_656 2_656 2_656 ? H8ab C8a C7a 108.8(7) 2_656 2_656 2_656 ? H8ab C8a N1a 112.1(6) 2_656 2_656 2_656 ? C9a C8a C7a 112.5(7) 2_656 2_656 2_656 ? C9a C8a N1a 110.5(7) 2_656 2_656 2_656 ? C7a C8a N1a 106.5(7) 2_656 2_656 2_656 ? H9aa C9a H9ab 109.4(7) 2_656 2_656 2_656 ? H9aa C9a N2a 108.0(7) 2_656 2_656 2_656 ? H9aa C9a C8a 109.6(7) 2_656 2_656 2_656 ? H9ab C9a N2a 107.6(7) 2_656 2_656 2_656 ? H9ab C9a C8a 110.4(8) 2_656 2_656 2_656 ? N2a C9a C8a 111.7(6) 2_656 2_656 2_656 ? H10ab C10a H10aa 109.6(8) 2_656 2_656 2_656 ? H10ab C10a C11a 108.7(8) 2_656 2_656 2_656 ? H10ab C10a N2a 112.3(8) 2_656 2_656 2_656 ? H10aa C10a C11a 108.2(8) 2_656 2_656 2_656 ? H10aa C10a N2a 111.0(7) 2_656 2_656 2_656 ? C11a C10a N2a 106.9(7) 2_656 2_656 2_656 ? H11aa C11a H11ab 108.1(10) 2_656 2_656 2_656 ? H11aa C11a C10a 112.8(9) 2_656 2_656 2_656 ? H11aa C11a C12a 108.6(8) 2_656 2_656 2_656 ? H11ab C11a C10a 112.9(9) 2_656 2_656 2_656 ? H11ab C11a C12a 111.9(9) 2_656 2_656 2_656 ? C10a C11a C12a 102.4(8) 2_656 2_656 2_656 ? H12aa C12a H12ab 103.3(8) 2_656 2_656 2_656 ? H12aa C12a C13a 115.1(7) 2_656 2_656 2_656 ? H12aa C12a C11a 114.0(9) 2_656 2_656 2_656 ? H12ab C12a C13a 111.8(8) 2_656 2_656 2_656 ? H12ab C12a C11a 110.7(8) 2_656 2_656 2_656 ? C13a C12a C11a 102.3(8) 2_656 2_656 2_656 ? H13aa C13a N2a 112.0(7) 2_656 2_656 2_656 ? H13aa C13a C14a 107.1(7) 2_656 2_656 2_656 ? H13aa C13a C12a 108.3(8) 2_656 2_656 2_656 ? N2a C13a C14a 112.3(7) 2_656 2_656 2_656 ? N2a C13a C12a 105.0(7) 2_656 2_656 2_656 ? C14a C13a C12a 112.2(7) 2_656 2_656 2_656 ? H14aa C14a H14ab 104.5(7) 2_656 2_656 2_656 ? H14aa C14a N3a 110.4(7) 2_656 2_656 2_656 ? H14aa C14a C13a 110.0(7) 2_656 2_656 2_656 ? H14ab C14a N3a 110.7(7) 2_656 2_656 2_656 ? H14ab C14a C13a 108.2(7) 2_656 2_656 2_656 ? N3a C14a C13a 112.8(7) 2_656 2_656 2_656 ? H15aa C15a H15ab 107.9(9) 2_656 2_656 2_656 ? H15aa C15a N3a 112.7(8) 2_656 2_656 2_656 ? H15aa C15a C16a 110.1(8) 2_656 2_656 2_656 ? H15ab C15a N3a 112.1(7) 2_656 2_656 2_656 ? H15ab C15a C16a 108.4(9) 2_656 2_656 2_656 ? N3a C15a C16a 105.5(8) 2_656 2_656 2_656 ? H16aa C16a H16ab 106.4(11) 2_656 2_656 2_656 ? H16aa C16a C17a 109.9(9) 2_656 2_656 2_656 ? H16aa C16a C15a 113.9(10) 2_656 2_656 2_656 ? H16ab C16a C17a 108.8(10) 2_656 2_656 2_656 ? H16ab C16a C15a 113.6(9) 2_656 2_656 2_656 ? C17a C16a C15a 104.1(9) 2_656 2_656 2_656 ? H17ab C17a H17aa 108.3(8) 2_656 2_656 2_656 ? H17ab C17a C16a 110.6(9) 2_656 2_656 2_656 ? H17ab C17a C18a 112.8(8) 2_656 2_656 2_656 ? H17aa C17a C16a 108.8(8) 2_656 2_656 2_656 ? H17aa C17a C18a 110.4(8) 2_656 2_656 2_656 ? C16a C17a C18a 105.9(8) 2_656 2_656 2_656 ? H18aa C18a N3a 114.9(7) 2_656 2_656 2_656 ? H18aa C18a C19a 109.8(8) 2_656 2_656 2_656 ? H18aa C18a C17a 105.9(8) 2_656 2_656 2_656 ? N3a C18a C19a 108.0(7) 2_656 2_656 2_656 ? N3a C18a C17a 106.1(7) 2_656 2_656 2_656 ? C19a C18a C17a 112.2(7) 2_656 2_656 2_656 ? H19ab C19a H19aa 109.8(7) 2_656 2_656 2_656 ? H19ab C19a N1a 108.9(8) 2_656 2_656 2_656 ? H19ab C19a C18a 108.8(8) 2_656 2_656 2_656 ? H19aa C19a N1a 109.5(8) 2_656 2_656 2_656 ? H19aa C19a C18a 107.2(8) 2_656 2_656 2_656 ? N1a C19a C18a 112.6(7) 2_656 2_656 2_656 ? F8 P2 F10 178.0(4) . . . ? F8 P2 F11 90.8(4) . . . ? F8 P2 F12 90.5(4) . . . ? F8 P2 F7 90.4(4) . . . ? F8 P2 F9 90.4(4) . . . ? F10 P2 F11 90.7(3) . . . ? F10 P2 F12 88.2(3) . . . ? F10 P2 F7 90.9(4) . . . ? F10 P2 F9 88.1(3) . . . ? F11 P2 F12 89.4(3) . . . ? F11 P2 F7 91.1(3) . . . ? F11 P2 F9 178.8(4) . . . ? F12 P2 F7 179.0(4) . . . ? F12 P2 F9 90.6(3) . . . ? F7 P2 F9 88.9(3) . . . ? F6 P1 F2 93.2(6) . . . ? F6 P1 F4 178.8(4) . . . ? F6 P1 F5 89.1(5) . . . ? F6 P1 F3 91.9(4) . . . ? F6 P1 F1 88.3(4) . . . ? F2 P1 F4 86.9(5) . . . ? F2 P1 F5 177.7(5) . . . ? F2 P1 F3 91.4(4) . . . ? F2 P1 F1 88.8(4) . . . ? F4 P1 F5 90.7(5) . . . ? F4 P1 F3 89.3(4) . . . ? F4 P1 F1 90.5(4) . . . ? F5 P1 F3 88.8(4) . . . ? F5 P1 F1 91.0(4) . . . ? F3 P1 F1 179.7(4) . . . ? loop_ _geom_torsion_atom_site_label_1 #ActaC _geom_torsion_atom_site_label_2 #ActaC _geom_torsion_atom_site_label_3 #ActaC _geom_torsion_atom_site_label_4 #ActaC _geom_torsion #ActaC _geom_torsion_site_symmetry_1 #ActaC _geom_torsion_site_symmetry_2 #ActaC _geom_torsion_site_symmetry_3 #ActaC _geom_torsion_site_symmetry_4 #ActaC _geom_torsion_publ_flag #ActaC ? ? ? ? ? ? ? ? ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 16 _reflns_limit_k_min 0 _reflns_limit_k_max 25 _reflns_limit_l_min -35 _reflns_limit_l_max 35 _reflns_number_total .161490+05 #ActaC _reflns_number_observed 7807 #ActaC _reflns_observed_criterion refl_observed_if_F_____.000_sigma(F___) _reflns_d_resolution_high .65 _reflns_d_resolution_low 11.436 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 5.2434 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_scale_group_code ? ? ? ? ? ? ? ? _publ_requested_journal ? #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; ? name ? institute ? department ? address ? city ? country ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone ? #ActaC _publ_contact_author_fax ? #ActaC _publ_contact_author_email ? #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #============================================================================== # (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ?