# ic000338u.cif data_ZARY #--- [Lu(L6)(NO3)3].CH3CN ------- Compound 18a ---------------------------- _audit_creation_date '1998-12-08' _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record '2000-03-06' _audit_conform_dict_name 'cif_core.dic' _audit_conform_dict_version '2.0.1' #--------------------------------------------------------------------------- _publ_requested_journal 'Inorganic Chemistry' _publ_contact_author ; Dr G\'erald Bernardinelli Laboratoire de Cristallographie Universit\'e de Gen\`eve 24, quai E. Ansermet CH - 1211 Gen\`eve 4 Switzerland ; _publ_contact_author_email gerald.bernardinelli@cryst.unige.ch _publ_contact_author_phone '41 (22) 702 62 02' _publ_contact_author_fax '41 (22) 702 61 08' loop_ _publ_author_name _publ_author_address 'Homayoun Nozary' ; Department of Inorganic, Analytical and Applied Chemistry University of Geneva 30, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; 'Claude Piguet' ; Department of Inorganic, Analytical and Applied Chemistry University of Geneva 30, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; 'Jean-Pierre Rivera' ; Department of Inorganic, Analytical and Applied Chemistry University of Geneva 30, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; 'Paul Tissot' ; Department of Inorganic, Analytical and Applied Chemistry University of Geneva 30, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; ' G\'erald Bernardinelli' ; Laboratoiry of X-ray Crystallography University de Geneva 24, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; 'Nathalie Vuillermet' ; Department of Physical Chemistry University of Geneva 30, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; 'Jacques Weber' ; Department of Physical Chemistry University of Geneva 30, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; 'Jean-Claude G. Bnzli' ; Institute of Inorganic and Analytical Chemistry University of Lausanne BCH 1402 CH - 1015 Lausanne-Dorigny Switzerland ; _publ_section_title ; Extended Rod-like Polyaromatic Receptors with Bent Tridentate Units Complexed to Lanthanide Metal Ions ; _chemical_name_systematic ; 2,6-Bis-[1-ethyl-6-(4-dodecyloxy)benzyloxy-benzimidazol-2-yl]- pyridine-trisnitrato-Lutecium(III) mono-acetonitrile. ; _chemical_formula_moiety 'Lu(C61H81N5O4)(NO3)3(CH3CN)' _chemical_formula_sum 'C63 H84 O13 N9 Lu' _chemical_formula_weight 1350.4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 9.726(3) _cell_length_b 19.081(3) _cell_length_c 34.639(3) _cell_angle_alpha 90.00000 _cell_angle_beta 90.279(8) _cell_angle_gamma 90.00000 _cell_volume 6428(3) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.395 _exptl_crystal_density_meas not_measured _diffrn_radiation_type 'CuK\a' _diffrn_radiation_wavelength 1.54183 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 15.5 _cell_measurement_theta_max 19 _cell_measurement_temperature 200 _exptl_absorpt_coefficient_mu 3.499 _exptl_crystal_description plate _exptl_crystal_size_max 0.54 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.046 _exptl_crystal_colour yellow _diffrn_measurement_device_type Stoe_Stadi-4_4-circle_diffractometer _diffrn_measurement_method \w-2\q_scans _exptl_absorpt_correction_type Analytical _exptl_absorpt_process_details 'xtal_lsabs' _exptl_absorpt_correction_T_min .329084 _exptl_absorpt_correction_T_max .847615 _diffrn_reflns_number 8443 _reflns_number_total 7857 _reflns_number_gt 5325 _reflns_threshold_expression 'refl observed if Fo > 4.0 \s(Fo)' _diffrn_reflns_theta_max 54.34 _diffrn_reflns_av_R_equivalents .042 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 36 _diffrn_standards_number 2 _diffrn_standards_interval_time 45 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .062 _refine_ls_wR_factor_ref .054 _refine_ls_goodness_of_fit_ref 1.52(2) _refine_ls_number_reflns 5325 _refine_ls_number_parameters 776 _refine_ls_weighting_scheme calc _refine_ls_weighting_details '\w=1/[\s^2^(Fo)+0.0002(Fo^2^)]' _refine_ls_hydrogen_treatment 'calculated' _refine_ls_shift/su_max .001 _refine_diff_density_max .94 _refine_diff_density_min -1.029 _refine_ls_extinction_method Zachariasen _refine_ls_extinction_coef 218(127) _refine_ls_abs_structure_details none _computing_data_collection Stoe_Stadi-4 _computing_cell_refinement xta_latcon _computing_data_reduction xtal_REFCAL_LSABS__SORTRF _computing_structure_solution multan_87 _computing_structure_refinement xtal_CRYLSQ _computing_molecular_graphics xtal_gx3 _computing_publication_material xtal_CIFIO loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .017 .009 H Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 0 0 O Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .047 .032 N Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .029 .018 Lu Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 -7.133 4.693 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type Lu1 .89123(6) .20449(3) .283774(18) .0363(3) 1.00000 Uani O1 1.5516(7) .1004(4) .1903(3) .053(6) 1.00000 Uani O2 2.0940(10) .1470(6) .1008(4) .103(9) 1.00000 Uani O3 .2981(7) .3487(4) .3952(3) .052(5) 1.00000 Uani O4 -.2358(8) .4879(5) .4714(3) .086(7) 1.00000 Uani N1 .7804(8) .0921(4) .2701(3) .034(6) 1.00000 Uani N2 1.0273(8) .1255(5) .2465(3) .040(6) 1.00000 Uani N3 1.0773(8) .0229(5) .2176(3) .039(6) 1.00000 Uani N4 .6742(8) .1931(5) .3144(3) .038(6) 1.00000 Uani N5 .4678(8) .1462(4) .3214(3) .035(6) 1.00000 Uani C1 .8442(10) .0407(6) .2513(4) .036(7) 1.00000 Uani C2 .7869(10) -.0259(6) .2454(4) .043(8) 1.00000 Uani C3 .6610(10) -.0389(5) .2620(4) .050(8) 1.00000 Uani C4 .5936(10) .0121(6) .2820(4) .044(8) 1.00000 Uani C5 .6531(10) .0785(5) .2856(3) .034(7) 1.00000 Uani C6 .9827(11) .0626(6) .2378(4) .041(8) 1.00000 Uani C7 1.1618(10) .1295(6) .2332(4) .038(7) 1.00000 Uani C8 1.2607(11) .1823(5) .2357(4) .039(7) 1.00000 Uani C9 1.3900(11) .1696(6) .2207(4) .044(8) 1.00000 Uani C10 1.4192(11) .1055(7) .2031(4) .049(9) 1.00000 Uani C11 1.3242(10) .0513(6) .1996(4) .040(8) 1.00000 Uani C12 1.1950(11) .0655(6) .2147(4) .040(8) 1.00000 Uani C13 1.0689(11) -.0480(6) .2008(4) .049(8) 1.00000 Uani C14 1.1045(12) -.1045(6) .2299(4) .061(9) 1.00000 Uani C15 1.5860(11) .0478(6) .1627(4) .050(8) 1.00000 Uani C16 1.7239(12) .0706(7) .1449(4) .060(9) 1.00000 Uani C17 1.7522(14) .1414(8) .1411(5) .092(12) 1.00000 Uani C18 1.8750(17) .1654(8) .1263(6) .106(14) 1.00000 Uani C19 1.9698(14) .1164(8) .1150(5) .078(11) 1.00000 Uani C20 1.9429(14) .0473(7) .1157(4) .074(10) 1.00000 Uani C21 1.8142(13) .0243(7) .1308(5) .072(10) 1.00000 Uani C22 2.2004(18) .1024(8) .0930(6) .111(15) 1.00000 Uani C23 2.3333(15) .1474(8) .0884(6) .104(13) 1.00000 Uani C24 2.3371(15) .1999(9) .0587(5) .100(12) 1.00000 Uani C25 2.4673(14) .2400(8) .0532(5) .095(13) 1.00000 Uani C26 2.4732(14) .2947(9) .0235(4) .088(11) 1.00000 Uani C27 2.5950(15) .3368(8) .0190(6) .101(13) 1.00000 Uani C28 2.6025(14) .3952(8) -.0094(5) .078(11) 1.00000 Uani C29 2.7191(15) .4395(9) -.0143(6) .103(14) 1.00000 Uani C30 2.7288(15) .4976(9) -.0387(5) .083(12) 1.00000 Uani C31 2.8478(15) .5421(8) -.0426(5) .084(12) 1.00000 Uani C32 2.8655(17) .5993(10) -.0666(6) .122(16) 1.00000 Uani C33 2.9852(17) .6429(7) -.0716(5) .094(13) 1.00000 Uani C34 .5984(10) .1384(6) .3060(4) .034(7) 1.00000 Uani C35 .5954(10) .2402(6) .3357(4) .038(7) 1.00000 Uani C36 .6246(10) .3038(6) .3519(4) .046(8) 1.00000 Uani C37 .5216(11) .3386(5) .3716(4) .042(8) 1.00000 Uani C38 .3897(10) .3085(6) .3751(4) .043(8) 1.00000 Uani C39 .3586(10) .2433(6) .3596(4) .043(8) 1.00000 Uani C40 .4647(10) .2109(6) .3393(3) .037(7) 1.00000 Uani C41 .3446(10) .1002(6) .3181(4) .045(8) 1.00000 Uani C42 .3268(11) .0546(6) .3528(4) .056(9) 1.00000 Uani C43 .1627(10) .3174(5) .3986(4) .045(8) 1.00000 Uani C44 .0646(11) .3655(6) .4191(4) .046(8) 1.00000 Uani C45 .0899(11) .4357(7) .4253(4) .064(10) 1.00000 Uani C46 -.0060(13) .4793(7) .4434(5) .083(11) 1.00000 Uani C47 -.1310(13) .4508(7) .4539(5) .071(10) 1.00000 Uani C48 -.1570(12) .3805(7) .4486(4) .067(10) 1.00000 Uani C49 -.0602(12) .3382(6) .4309(5) .069(10) 1.00000 Uani C50 -.2241(14) .5619(7) .4738(5) .077(11) 1.00000 Uani C51 -.3544(13) .5889(7) .4926(5) .074(10) 1.00000 Uani C52 -.3468(12) .6677(7) .4996(4) .070(10) 1.00000 Uani C53 -.4783(12) .6951(7) .5178(4) .064(9) 1.00000 Uani C54 -.4696(12) .7703(7) .5310(4) .062(9) 1.00000 Uani C55 -.6021(11) .7982(7) .5486(4) .059(8) 1.00000 Uani C56 -.5959(12) .8718(6) .5642(4) .060(9) 1.00000 Uani C57 -.7250(12) .8998(6) .5817(4) .060(9) 1.00000 Uani C58 -.7206(13) .9726(7) .5974(4) .069(10) 1.00000 Uani C59 -.8528(12) 1.0009(7) .6147(4) .065(10) 1.00000 Uani C60 -.8506(13) 1.0722(8) .6298(5) .087(12) 1.00000 Uani C61 -.9819(14) 1.0986(7) .6472(5) .097(13) 1.00000 Uani N100 .8056(14) .2682(6) .2145(4) .064(9) 1.00000 Uani O101 .7227(8) .2418(5) .2391(3) .063(6) 1.00000 Uani O102 .9319(10) .2606(5) .2234(3) .067(7) 1.00000 Uani O103 .7694(10) .2986(5) .1854(3) .094(8) 1.00000 Uani N200 1.0187(11) .3321(5) .3006(4) .054(8) 1.00000 Uani O201 1.0877(7) .2766(4) .2941(3) .051(6) 1.00000 Uani O202 .8884(8) .3262(4) .2966(3) .046(5) 1.00000 Uani O203 1.0719(9) .3863(5) .3091(3) .074(7) 1.00000 Uani N300 .9955(9) .1686(6) .3567(4) .043(7) 1.00000 Uani O301 1.0076(7) .1302(4) .3269(3) .050(6) 1.00000 Uani O302 .9246(7) .2233(4) .3532(3) .050(6) 1.00000 Uani O303 1.0526(8) .1535(4) .3874(3) .056(6) 1.00000 Uani N401 1.1468(14) .4044(8) .1984(5) .117(13) 1.00000 Uani C401 1.1629(14) .3561(9) .1806(5) .073(12) 1.00000 Uani C402 1.1819(15) .2923(9) .1593(5) .097(12) 1.00000 Uani H2 .83959 -.06566 .22860 .05000 1.00000 Uiso H3 .61537 -.09079 .25913 .05000 1.00000 Uiso H4 .49412 .00117 .29485 .05000 1.00000 Uiso H8 1.23677 .23250 .24919 .05000 1.00000 Uiso H9 1.46935 .20977 .22241 .05000 1.00000 Uiso H11 1.34937 .00132 .18612 .05000 1.00000 Uiso H131 .96423 -.05664 .19031 .05000 1.00000 Uiso H132 1.14010 -.05134 .17664 .05000 1.00000 Uiso H141 1.20905 -.09580 .24030 .05000 1.00000 Uiso H142 1.03318 -.10110 .25398 .05000 1.00000 Uiso H143 1.09813 -.15690 .21744 .05000 1.00000 Uiso H161 1.59692 -.00292 .17673 .05000 1.00000 Uiso H162 1.50688 .04468 .14037 .05000 1.00000 Uiso H17 1.67504 .17919 .15045 .05000 1.00000 Uiso H18 1.89611 .22143 .12408 .05000 1.00000 Uiso H20 2.01769 .00946 .10506 .05000 1.00000 Uiso H21 1.78874 -.03125 .13067 .05000 1.00000 Uiso H221 2.21332 .06584 .11705 .05000 1.00000 Uiso H222 2.17912 .07342 .06669 .05000 1.00000 Uiso H231 2.35158 .17414 .11565 .05000 1.00000 Uiso H232 2.41743 .11123 .08261 .05000 1.00000 Uiso H241 2.31366 .17388 .03134 .05000 1.00000 Uiso H242 2.25623 .23783 .06502 .05000 1.00000 Uiso H251 2.49117 .26533 .08063 .05000 1.00000 Uiso H252 2.54728 .20221 .04631 .05000 1.00000 Uiso H261 2.45403 .26887 -.00411 .05000 1.00000 Uiso H262 2.38886 .33096 .02950 .05000 1.00000 Uiso H271 2.61729 .35971 .04693 .05000 1.00000 Uiso H272 2.67714 .30070 .01094 .05000 1.00000 Uiso H281 2.58348 .37182 -.03753 .05000 1.00000 Uiso H282 2.51746 .43018 -.00208 .05000 1.00000 Uiso H291 2.74161 .45990 .01470 .05000 1.00000 Uiso H292 2.80193 .40465 -.02300 .05000 1.00000 Uiso H301 2.70797 .47749 -.06754 .05000 1.00000 Uiso H302 2.64555 .53256 -.03004 .05000 1.00000 Uiso H311 2.86655 .56232 -.01362 .05000 1.00000 Uiso H312 2.93063 .50629 -.05047 .05000 1.00000 Uiso H321 2.84324 .57939 -.09550 .05000 1.00000 Uiso H322 2.78425 .63574 -.05813 .05000 1.00000 Uiso H331 3.00661 .66309 -.04270 .05000 1.00000 Uiso H332 3.06560 .60674 -.08007 .05000 1.00000 Uiso H333 2.99823 .68815 -.09045 .05000 1.00000 Uiso H36 .72696 .32628 .34941 .05000 1.00000 Uiso H37 .54211 .38966 .38438 .05000 1.00000 Uiso H39 .25706 .21919 .36254 .05000 1.00000 Uiso H411 .25349 .13313 .31484 .05000 1.00000 Uiso H412 .35560 .06714 .29269 .05000 1.00000 Uiso H421 .41786 .02182 .35596 .05000 1.00000 Uiso H422 .31575 .08781 .37812 .05000 1.00000 Uiso H423 .23667 .02097 .35028 .05000 1.00000 Uiso H441 .12228 .30608 .36980 .05000 1.00000 Uiso H442 .17151 .26851 .41483 .05000 1.00000 Uiso H45 .18712 .45813 .41576 .05000 1.00000 Uiso H46 .01768 .53395 .44933 .05000 1.00000 Uiso H48 -.25352 .35839 .45869 .05000 1.00000 Uiso H49 -.08266 .28270 .42627 .05000 1.00000 Uiso H501 -.13445 .57612 .49104 .05000 1.00000 Uiso H502 -.21381 .58424 .44484 .05000 1.00000 Uiso H511 -.44168 .57775 .47384 .05000 1.00000 Uiso H512 -.36776 .56245 .52018 .05000 1.00000 Uiso H521 -.26064 .67894 .51889 .05000 1.00000 Uiso H522 -.33088 .69429 .47211 .05000 1.00000 Uiso H531 -.56093 .69087 .49651 .05000 1.00000 Uiso H532 -.50214 .66254 .54268 .05000 1.00000 Uiso H541 -.38799 .77448 .55249 .05000 1.00000 Uiso H542 -.44416 .80288 .50608 .05000 1.00000 Uiso H551 -.68166 .79638 .52636 .05000 1.00000 Uiso H552 -.62991 .76354 .57228 .05000 1.00000 Uiso H561 -.51534 .87372 .58603 .05000 1.00000 Uiso H562 -.56870 .90650 .54024 .05000 1.00000 Uiso H571 -.80549 .89818 .55988 .05000 1.00000 Uiso H572 -.75220 .86532 .60566 .05000 1.00000 Uiso H581 -.64158 .97443 .61973 .05000 1.00000 Uiso H582 -.69199 1.00741 .57372 .05000 1.00000 Uiso H591 -.93204 .99859 .59240 .05000 1.00000 Uiso H592 -.88086 .96636 .63850 .05000 1.00000 Uiso H601 -.77030 1.07492 .65172 .05000 1.00000 Uiso H602 -.82455 1.10701 .60587 .05000 1.00000 Uiso H611 -1.06161 1.09553 .62525 .05000 1.00000 Uiso H612 -1.00736 1.06344 .67111 .05000 1.00000 Uiso H613 -.97966 1.15169 .65849 .05000 1.00000 Uiso H4021 1.26491 .26138 .16991 .05000 1.00000 Uiso H4022 1.20496 .30196 .12957 .05000 1.00000 Uiso H4023 1.09436 .25932 .15921 .05000 1.00000 Uiso loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Lu1 .0238(3) .0299(3) .0552(4) -.0002(4) .0085(3) -.0008(4) O1 .031(5) .055(5) .074(7) -.003(4) .013(5) -.005(5) O2 .070(7) .106(8) .135(11) .017(7) .049(7) .014(8) O3 .026(5) .047(5) .082(7) -.000(4) .023(5) -.022(5) O4 .063(6) .063(6) .132(10) .011(5) .059(6) -.012(6) N1 .028(5) .031(5) .042(7) .004(4) .010(5) -.001(5) N2 .032(6) .032(6) .056(7) -.003(5) .009(5) -.000(5) N3 .025(6) .039(6) .055(7) .001(5) .007(5) -.005(6) N4 .028(5) .041(6) .046(6) -.002(5) .004(5) -.002(5) N5 .024(5) .026(5) .056(7) -.001(4) .016(5) -.007(5) C1 .026(6) .043(7) .038(8) .002(6) -.001(6) -.003(6) C2 .017(6) .040(7) .071(10) -.008(5) -.000(7) -.019(7) C3 .031(7) .026(7) .093(11) .001(6) .009(7) -.010(7) C4 .028(7) .039(7) .065(10) -.008(6) .007(7) .003(7) C5 .031(7) .033(7) .038(8) .004(6) -.000(6) .004(6) C6 .036(7) .031(7) .055(9) .005(6) .005(7) -.003(7) C7 .030(7) .039(7) .046(8) .001(6) .008(6) .002(6) C8 .036(7) .027(7) .053(9) .000(5) .008(6) -.006(6) C9 .044(8) .043(7) .043(8) -.004(6) .006(7) -.005(7) C10 .036(8) .062(9) .048(9) -.000(7) .008(7) .002(8) C11 .028(7) .040(7) .052(9) .006(6) .009(6) -.001(6) C12 .034(7) .042(8) .043(8) .009(6) .008(6) .010(7) C13 .046(8) .035(7) .067(10) -.001(6) .022(7) -.018(7) C14 .047(8) .046(8) .090(12) .008(7) .004(8) .005(8) C15 .038(7) .042(8) .071(10) .004(6) .004(7) -.008(8) C16 .042(8) .061(9) .077(11) .001(7) .022(8) .007(8) C17 .061(10) .087(12) .127(15) -.024(9) .059(10) -.055(11) C18 .094(13) .078(11) .147(18) -.012(10) .049(12) -.011(11) C19 .048(9) .076(11) .111(14) .000(8) .026(9) .016(10) C20 .072(10) .069(10) .081(12) .038(8) .051(9) .028(9) C21 .067(9) .056(9) .094(12) .025(8) .036(9) .036(9) C22 .110(14) .089(13) .134(17) .039(11) .044(13) .029(12) C23 .078(11) .072(11) .162(18) .013(9) .061(12) .033(12) C24 .080(11) .114(13) .106(13) .026(11) .043(10) .018(13) C25 .064(10) .091(12) .131(16) -.009(9) .026(11) .017(11) C26 .067(10) .115(12) .081(11) -.002(11) .027(9) .003(12) C27 .070(11) .096(12) .137(17) -.003(9) .019(11) .023(12) C28 .065(10) .104(12) .066(11) -.007(9) .022(9) -.005(10) C29 .075(11) .100(13) .134(17) -.007(10) -.019(11) .047(12) C30 .079(11) .101(12) .069(12) -.008(9) .013(9) .016(10) C31 .092(12) .073(11) .088(13) -.011(9) -.018(10) .019(10) C32 .085(13) .115(15) .17(2) -.007(11) -.004(13) .056(14) C33 .114(13) .068(11) .101(14) .002(10) -.004(11) .009(10) C34 .033(7) .031(7) .038(8) -.003(6) -.005(6) -.004(6) C35 .032(7) .028(6) .053(9) -.001(6) .004(6) -.006(6) C36 .029(6) .043(8) .065(9) -.004(6) .004(6) -.000(8) C37 .034(7) .030(7) .063(9) -.008(6) .001(7) -.007(7) C38 .034(7) .038(8) .057(9) -.005(6) .008(6) -.006(7) C39 .030(7) .044(7) .056(9) -.005(6) .004(6) -.004(7) C40 .030(6) .026(7) .055(8) -.003(6) .004(6) -.020(7) C41 .015(6) .047(8) .074(10) -.001(6) .013(6) -.009(7) C42 .045(8) .039(7) .083(11) -.014(6) .013(8) .002(8) C43 .032(7) .037(7) .068(9) .000(5) .023(6) -.008(6) C44 .046(8) .042(8) .050(9) .003(6) .009(7) -.003(7) C45 .029(7) .068(9) .097(12) -.002(7) .023(8) -.023(9) C46 .067(10) .049(9) .135(15) .001(8) .058(10) -.008(9) C47 .054(9) .056(9) .103(13) .018(7) .044(9) -.011(9) C48 .041(8) .065(9) .097(12) .005(7) .038(8) -.013(9) C49 .042(8) .049(8) .115(13) -.011(7) .025(8) -.012(9) C50 .075(10) .057(9) .100(13) .017(8) .016(9) -.004(9) C51 .056(9) .082(10) .086(12) .027(8) .025(8) -.001(9) C52 .057(9) .090(10) .064(10) .026(8) .021(8) -.013(9) C53 .056(8) .061(9) .074(10) .019(7) .017(7) -.008(8) C54 .053(8) .074(10) .060(9) .019(7) .031(7) .005(8) C55 .051(7) .058(8) .068(9) .007(8) .015(7) .013(9) C56 .061(9) .047(8) .070(10) .015(7) .011(8) .005(8) C57 .048(8) .052(8) .081(11) .007(7) .025(8) -.003(8) C58 .071(10) .059(9) .078(11) .014(8) .007(8) -.006(8) C59 .052(8) .050(9) .092(12) .001(7) .027(8) .001(8) C60 .049(9) .081(11) .130(15) .007(8) .013(9) -.014(11) C61 .059(10) .082(11) .151(17) .009(8) .020(10) -.028(11) N100 .091(10) .039(7) .063(10) .013(7) -.001(9) -.009(7) O101 .046(6) .072(6) .070(7) -.009(5) -.005(5) .014(6) O102 .071(7) .064(6) .066(7) .011(5) .018(6) .024(5) O103 .119(9) .078(7) .085(8) .014(7) -.017(7) .042(7) N200 .057(8) .025(6) .081(9) -.013(6) .015(7) .004(6) O201 .034(5) .035(5) .083(7) -.004(4) .009(5) -.005(5) O202 .030(5) .039(5) .069(7) .002(4) .007(5) .006(4) O203 .070(6) .042(6) .109(9) -.020(5) .022(6) -.014(6) N300 .026(6) .055(7) .048(8) -.006(6) .003(6) .006(7) O301 .045(5) .039(5) .065(7) .002(4) .007(5) -.005(5) O302 .030(5) .035(5) .085(7) -.000(4) .005(5) -.003(5) O303 .051(6) .057(6) .061(7) -.008(5) -.006(5) .006(5) N401 .096(11) .098(12) .158(17) .038(10) .027(10) -.004(11) C401 .053(9) .076(12) .090(14) .011(9) .020(9) .022(11) C402 .107(12) .101(12) .082(12) -.008(12) -.005(10) .013(12) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Lu1 N1 . . 2.445(8) Lu1 N2 . . 2.388(9) Lu1 N4 . . 2.377(8) Lu1 O101 . . 2.357(9) Lu1 O102 . . 2.383(9) Lu1 O201 . . 2.380(7) Lu1 O202 . . 2.364(7) Lu1 O301 . . 2.346(8) Lu1 O302 . . 2.453(8) O1 C10 . . 1.368(13) O1 C15 . . 1.427(14) O2 C19 . . 1.430(17) O2 C22 . . 1.368(19) O3 C38 . . 1.368(13) O3 C43 . . 1.451(12) O4 C47 . . 1.383(16) O4 C50 . . 1.419(16) N1 C1 . . 1.334(13) N1 C5 . . 1.376(13) N2 C6 . . 1.312(13) N2 C7 . . 1.391(13) N3 C6 . . 1.385(14) N3 C12 . . 1.408(13) N3 C13 . . 1.473(14) N4 C34 . . 1.310(13) N4 C35 . . 1.395(13) N5 C34 . . 1.388(13) N5 C40 . . 1.382(13) N5 C41 . . 1.489(12) C1 C2 . . 1.403(14) C1 C6 . . 1.487(14) C2 C3 . . 1.376(15) C3 C4 . . 1.365(15) C4 C5 . . 1.398(14) C5 C34 . . 1.445(14) C7 C8 . . 1.395(14) C7 C12 . . 1.419(15) C8 C9 . . 1.385(15) C9 C10 . . 1.396(16) C10 C11 . . 1.391(15) C11 C12 . . 1.390(15) C13 C14 . . 1.514(17) C15 C16 . . 1.541(16) C16 C17 . . 1.385(19) C16 C21 . . 1.340(18) C17 C18 . . 1.38(3) C18 C19 . . 1.37(3) C19 C20 . . 1.34(2) C20 C21 . . 1.428(19) C22 C23 . . 1.56(3) C23 C24 . . 1.44(3) C24 C25 . . 1.49(3) C25 C26 . . 1.47(3) C26 C27 . . 1.44(3) C27 C28 . . 1.49(3) C28 C29 . . 1.42(3) C29 C30 . . 1.40(3) C30 C31 . . 1.44(3) C31 C32 . . 1.38(3) C32 C33 . . 1.44(3) C35 C36 . . 1.367(15) C35 C40 . . 1.395(14) C36 C37 . . 1.385(15) C37 C38 . . 1.411(14) C38 C39 . . 1.388(15) C39 C40 . . 1.395(14) C41 C42 . . 1.494(17) C43 C44 . . 1.505(15) C44 C45 . . 1.377(17) C44 C49 . . 1.385(16) C45 C46 . . 1.402(18) C46 C47 . . 1.382(18) C47 C48 . . 1.376(18) C48 C49 . . 1.387(17) C50 C51 . . 1.519(19) C51 C52 . . 1.524(19) C52 C53 . . 1.522(17) C53 C54 . . 1.508(18) C54 C55 . . 1.524(16) C55 C56 . . 1.505(17) C56 C57 . . 1.497(17) C57 C58 . . 1.492(17) C58 C59 . . 1.521(18) C59 C60 . . 1.456(19) C60 C61 . . 1.50(2) N100 O101 . . 1.280(15) N100 O102 . . 1.273(16) N100 O103 . . 1.214(16) N200 O201 . . 1.274(12) N200 O202 . . 1.279(13) N200 O203 . . 1.193(13) N300 O301 . . 1.273(14) N300 O302 . . 1.257(12) N300 O303 . . 1.229(14) N401 C401 . . 1.12(3) C401 C402 . . 1.44(3) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 Lu1 N2 . . . 65.6(3) N1 Lu1 N4 . . . 67.3(3) N1 Lu1 O101 . . . 80.4(3) N1 Lu1 O102 . . . 107.4(3) N1 Lu1 O201 . . . 152.7(3) N1 Lu1 O202 . . . 153.1(3) N1 Lu1 O301 . . . 78.7(3) N1 Lu1 O302 . . . 112.0(3) N2 Lu1 N4 . . . 132.8(3) N2 Lu1 O101 . . . 102.8(3) N2 Lu1 O102 . . . 73.4(3) N2 Lu1 O201 . . . 89.9(3) N2 Lu1 O202 . . . 136.7(3) N2 Lu1 O301 . . . 72.3(3) N2 Lu1 O302 . . . 123.5(3) N4 Lu1 O101 . . . 72.8(3) N4 Lu1 O102 . . . 125.7(3) N4 Lu1 O201 . . . 134.4(3) N4 Lu1 O202 . . . 89.7(3) N4 Lu1 O301 . . . 95.0(3) N4 Lu1 O302 . . . 71.9(3) O101 Lu1 O102 . . . 53.6(3) O101 Lu1 O201 . . . 118.6(3) O101 Lu1 O202 . . . 79.5(3) O101 Lu1 O301 . . . 158.7(3) O101 Lu1 O302 . . . 133.4(3) O102 Lu1 O201 . . . 74.6(3) O102 Lu1 O202 . . . 74.1(3) O102 Lu1 O301 . . . 138.4(3) O102 Lu1 O302 . . . 140.6(3) O201 Lu1 O202 . . . 54.1(3) O201 Lu1 O301 . . . 82.5(3) O201 Lu1 O302 . . . 70.5(3) O202 Lu1 O301 . . . 118.7(3) O202 Lu1 O302 . . . 70.9(3) O301 Lu1 O302 . . . 53.3(3) C10 O1 C15 . . . 119.5(8) C19 O2 C22 . . . 117.1(12) C38 O3 C43 . . . 113.9(8) C47 O4 C50 . . . 118.4(10) Lu1 N1 C1 . . . 122.3(6) Lu1 N1 C5 . . . 119.1(6) C1 N1 C5 . . . 118.3(8) Lu1 N2 C6 . . . 121.2(7) Lu1 N2 C7 . . . 132.0(7) C6 N2 C7 . . . 106.6(9) C6 N3 C12 . . . 105.2(8) C6 N3 C13 . . . 131.8(8) C12 N3 C13 . . . 123.0(8) Lu1 N4 C34 . . . 118.3(7) Lu1 N4 C35 . . . 132.0(7) C34 N4 C35 . . . 108.8(8) C34 N5 C40 . . . 106.9(8) C34 N5 C41 . . . 130.1(8) C40 N5 C41 . . . 122.8(8) N1 C1 C2 . . . 123.5(9) N1 C1 C6 . . . 111.8(9) C2 C1 C6 . . . 124.7(9) C1 C2 C3 . . . 117.2(10) C2 C3 C4 . . . 120.9(10) C3 C4 C5 . . . 119.5(10) N1 C5 C4 . . . 120.6(9) N1 C5 C34 . . . 112.1(9) C4 C5 C34 . . . 127.3(9) N2 C6 N3 . . . 113.4(9) N2 C6 C1 . . . 119.0(10) N3 C6 C1 . . . 127.6(9) N2 C7 C8 . . . 132.0(10) N2 C7 C12 . . . 108.6(9) C8 C7 C12 . . . 119.4(9) C7 C8 C9 . . . 118.6(9) C8 C9 C10 . . . 120.2(10) O1 C10 C9 . . . 113.4(10) O1 C10 C11 . . . 122.9(10) C9 C10 C11 . . . 123.6(10) C10 C11 C12 . . . 115.0(10) N3 C12 C7 . . . 106.1(9) N3 C12 C11 . . . 130.7(10) C7 C12 C11 . . . 123.1(10) N3 C13 C14 . . . 112.3(10) O1 C15 C16 . . . 106.0(9) C15 C16 C17 . . . 119.2(11) C15 C16 C21 . . . 122.2(11) C17 C16 C21 . . . 118.4(12) C16 C17 C18 . . . 122.2(13) C17 C18 C19 . . . 117.7(14) O2 C19 C18 . . . 113.0(13) O2 C19 C20 . . . 124.8(13) C18 C19 C20 . . . 122.1(13) C19 C20 C21 . . . 118.6(12) C16 C21 C20 . . . 120.6(12) O2 C22 C23 . . . 107.8(12) C22 C23 C24 . . . 118.8(14) C23 C24 C25 . . . 118.3(13) C24 C25 C26 . . . 119.3(13) C25 C26 C27 . . . 120.6(13) C26 C27 C28 . . . 122.3(14) C27 C28 C29 . . . 124.4(13) C28 C29 C30 . . . 126.7(14) C29 C30 C31 . . . 125.4(14) C30 C31 C32 . . . 128.5(14) C31 C32 C33 . . . 129.0(16) N4 C34 N5 . . . 110.1(9) N4 C34 C5 . . . 122.0(9) N5 C34 C5 . . . 127.8(9) N4 C35 C36 . . . 132.5(9) N4 C35 C40 . . . 107.0(9) C36 C35 C40 . . . 120.5(10) C35 C36 C37 . . . 118.6(9) C36 C37 C38 . . . 120.5(10) O3 C38 C37 . . . 114.2(9) O3 C38 C39 . . . 123.9(9) C37 C38 C39 . . . 121.9(10) C38 C39 C40 . . . 115.6(9) N5 C40 C35 . . . 107.2(8) N5 C40 C39 . . . 129.8(9) C35 C40 C39 . . . 122.9(10) N5 C41 C42 . . . 112.2(9) O3 C43 C44 . . . 111.4(8) C43 C44 C45 . . . 123.6(10) C43 C44 C49 . . . 117.9(10) C45 C44 C49 . . . 118.5(11) C44 C45 C46 . . . 121.9(11) C45 C46 C47 . . . 118.1(11) O4 C47 C46 . . . 124.4(11) O4 C47 C48 . . . 114.9(11) C46 C47 C48 . . . 120.7(12) C47 C48 C49 . . . 120.1(11) C44 C49 C48 . . . 120.6(11) O4 C50 C51 . . . 107.2(11) C50 C51 C52 . . . 111.3(11) C51 C52 C53 . . . 111.4(10) C52 C53 C54 . . . 114.0(10) C53 C54 C55 . . . 114.0(10) C54 C55 C56 . . . 115.9(10) C55 C56 C57 . . . 116.5(10) C56 C57 C58 . . . 117.2(10) C57 C58 C59 . . . 116.9(10) C58 C59 C60 . . . 117.6(11) C59 C60 C61 . . . 116.5(11) O101 N100 O102 . . . 113.8(11) O101 N100 O103 . . . 124.1(12) O102 N100 O103 . . . 122.1(12) Lu1 O101 N100 . . . 96.7(7) Lu1 O102 N100 . . . 95.7(8) O201 N200 O202 . . . 115.5(9) O201 N200 O203 . . . 122.4(10) O202 N200 O203 . . . 122.1(10) Lu1 O201 N200 . . . 94.8(6) Lu1 O202 N200 . . . 95.4(6) O301 N300 O302 . . . 116.9(10) O301 N300 O303 . . . 121.6(10) O302 N300 O303 . . . 121.5(10) Lu1 O301 N300 . . . 97.1(6) Lu1 O302 N300 . . . 92.4(7) N401 C401 C402 . . . 177.2(19) loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag N2 Lu1 N1 C1 . . . . 3.2(8) N2 Lu1 N1 C5 . . . . 176.7(8) N4 Lu1 N1 C1 . . . . -172.7(9) N4 Lu1 N1 C5 . . . . .8(7) O101 Lu1 N1 C1 . . . . 112.1(8) O101 Lu1 N1 C5 . . . . -74.5(8) O102 Lu1 N1 C1 . . . . 65.1(8) O102 Lu1 N1 C5 . . . . -121.4(8) O201 Lu1 N1 C1 . . . . -25.0(12) O201 Lu1 N1 C5 . . . . 148.5(7) O202 Lu1 N1 C1 . . . . 154.2(7) O202 Lu1 N1 C5 . . . . -32.3(11) O301 Lu1 N1 C1 . . . . -72.3(8) O301 Lu1 N1 C5 . . . . 101.2(8) O302 Lu1 N1 C1 . . . . -114.8(8) O302 Lu1 N1 C5 . . . . 58.7(8) N1 Lu1 N2 C6 . . . . -1.7(8) N1 Lu1 N2 C7 . . . . -174.9(10) N4 Lu1 N2 C6 . . . . 3.4(10) N4 Lu1 N2 C7 . . . . -169.8(8) O101 Lu1 N2 C6 . . . . -74.9(9) O101 Lu1 N2 C7 . . . . 112.0(9) O102 Lu1 N2 C6 . . . . -120.3(9) O102 Lu1 N2 C7 . . . . 66.5(9) O201 Lu1 N2 C6 . . . . 165.8(9) O201 Lu1 N2 C7 . . . . -7.4(10) O202 Lu1 N2 C6 . . . . -163.1(8) O202 Lu1 N2 C7 . . . . 23.7(11) O301 Lu1 N2 C6 . . . . 83.6(9) O301 Lu1 N2 C7 . . . . -89.6(10) O302 Lu1 N2 C6 . . . . 99.4(9) O302 Lu1 N2 C7 . . . . -73.8(10) N1 Lu1 N4 C34 . . . . -7.1(7) N1 Lu1 N4 C35 . . . . -174.1(10) N2 Lu1 N4 C34 . . . . -12.2(9) N2 Lu1 N4 C35 . . . . -179.2(8) O101 Lu1 N4 C34 . . . . 79.5(8) O101 Lu1 N4 C35 . . . . -87.5(9) O102 Lu1 N4 C34 . . . . 88.6(8) O102 Lu1 N4 C35 . . . . -78.4(10) O201 Lu1 N4 C34 . . . . -167.1(7) O201 Lu1 N4 C35 . . . . 25.9(11) O202 Lu1 N4 C34 . . . . 158.6(8) O202 Lu1 N4 C35 . . . . -8.4(9) O301 Lu1 N4 C34 . . . . -82.6(8) O301 Lu1 N4 C35 . . . . 110.4(9) O302 Lu1 N4 C34 . . . . -131.4(8) O302 Lu1 N4 C35 . . . . 61.6(9) N1 Lu1 O101 N100 . . . . -121.8(7) N2 Lu1 O101 N100 . . . . -59.7(7) N4 Lu1 O101 N100 . . . . 169.1(7) O102 Lu1 O101 N100 . . . . -1.7(6) O201 Lu1 O101 N100 . . . . 37.4(8) O202 Lu1 O101 N100 . . . . 76.2(7) O301 Lu1 O101 N100 . . . . -133.6(9) O302 Lu1 O101 N100 . . . . 127.0(7) N1 Lu1 O102 N100 . . . . 65.1(7) N2 Lu1 O102 N100 . . . . 122.1(7) N4 Lu1 O102 N100 . . . . -9.1(8) O101 Lu1 O102 N100 . . . . 1.7(6) O201 Lu1 O102 N100 . . . . -143.3(7) O202 Lu1 O102 N100 . . . . -86.9(7) O301 Lu1 O102 N100 . . . . 157.6(6) O302 Lu1 O102 N100 . . . . -115.0(7) N1 Lu1 O201 N200 . . . . -177.9(7) N2 Lu1 O201 N200 . . . . 156.6(7) N4 Lu1 O201 N200 . . . . -41.6(8) O101 Lu1 O201 N200 . . . . 52.0(7) O102 Lu1 O201 N200 . . . . 83.8(7) O202 Lu1 O201 N200 . . . . 2.5(6) O301 Lu1 O201 N200 . . . . -131.3(7) O302 Lu1 O201 N200 . . . . -77.6(7) N1 Lu1 O202 N200 . . . . 178.0(7) N2 Lu1 O202 N200 . . . . -42.2(8) N4 Lu1 O202 N200 . . . . 147.7(7) O101 Lu1 O202 N200 . . . . -139.8(7) O102 Lu1 O202 N200 . . . . -84.8(7) O201 Lu1 O202 N200 . . . . -2.5(6) O301 Lu1 O202 N200 . . . . 52.1(7) O302 Lu1 O202 N200 . . . . 76.7(6) N1 Lu1 O301 N300 . . . . -131.4(6) N2 Lu1 O301 N300 . . . . 160.8(6) N4 Lu1 O301 N300 . . . . -65.7(6) O101 Lu1 O301 N300 . . . . -119.4(9) O102 Lu1 O301 N300 . . . . 125.1(6) O201 Lu1 O301 N300 . . . . 68.5(6) O202 Lu1 O301 N300 . . . . 26.7(7) O302 Lu1 O301 N300 . . . . -2.7(5) N1 Lu1 O302 N300 . . . . 58.4(6) N2 Lu1 O302 N300 . . . . -16.1(7) N4 Lu1 O302 N300 . . . . 113.7(6) O101 Lu1 O302 N300 . . . . 156.1(6) O102 Lu1 O302 N300 . . . . -121.5(6) O201 Lu1 O302 N300 . . . . -92.5(6) O202 Lu1 O302 N300 . . . . -150.1(6) O301 Lu1 O302 N300 . . . . 2.7(6) C15 O1 C10 C9 . . . . -162.4(10) C15 O1 C10 C11 . . . . 18.8(16) C10 O1 C15 C16 . . . . 162.1(10) C22 O2 C19 C18 . . . . 172.7(15) C22 O2 C19 C20 . . . . -10(3) C19 O2 C22 C23 . . . . -165.7(13) C43 O3 C38 C37 . . . . -179.9(9) C43 O3 C38 C39 . . . . -.7(15) C38 O3 C43 C44 . . . . -176.9(9) C50 O4 C47 C46 . . . . 10(2) C50 O4 C47 C48 . . . . -172.8(12) C47 O4 C50 C51 . . . . 177.8(11) Lu1 N1 C1 C2 . . . . 175.3(8) Lu1 N1 C1 C6 . . . . -4.0(12) C5 N1 C1 C2 . . . . 1.7(15) C5 N1 C1 C6 . . . . -177.6(9) Lu1 N1 C5 C4 . . . . -172.9(8) Lu1 N1 C5 C34 . . . . 4.8(11) C1 N1 C5 C4 . . . . .9(15) C1 N1 C5 C34 . . . . 178.5(9) Lu1 N2 C6 N3 . . . . -177.2(7) Lu1 N2 C6 C1 . . . . .4(14) C7 N2 C6 N3 . . . . -2.5(13) C7 N2 C6 C1 . . . . 175.2(10) Lu1 N2 C7 C8 . . . . -3.4(18) Lu1 N2 C7 C12 . . . . 175.8(7) C6 N2 C7 C8 . . . . -177.3(12) C6 N2 C7 C12 . . . . 1.9(12) C12 N3 C6 N2 . . . . 2.1(13) C12 N3 C6 C1 . . . . -175.3(11) C13 N3 C6 N2 . . . . -177.1(11) C13 N3 C6 C1 . . . . 5.5(19) C6 N3 C12 C7 . . . . -.8(12) C6 N3 C12 C11 . . . . 175.5(12) C13 N3 C12 C7 . . . . 178.5(10) C13 N3 C12 C11 . . . . -5.3(18) C6 N3 C13 C14 . . . . -85.9(14) C12 N3 C13 C14 . . . . 95.1(12) Lu1 N4 C34 N5 . . . . -170.3(7) Lu1 N4 C34 C5 . . . . 13.3(13) C35 N4 C34 N5 . . . . -.4(12) C35 N4 C34 C5 . . . . -176.9(10) Lu1 N4 C35 C36 . . . . -13.1(18) Lu1 N4 C35 C40 . . . . 167.0(7) C34 N4 C35 C36 . . . . 179.0(12) C34 N4 C35 C40 . . . . -.9(12) C40 N5 C34 N4 . . . . 1.7(12) C40 N5 C34 C5 . . . . 177.8(11) C41 N5 C34 N4 . . . . 176.8(10) C41 N5 C34 C5 . . . . -7.1(18) C34 N5 C40 C35 . . . . -2.2(11) C34 N5 C40 C39 . . . . -179.0(11) C41 N5 C40 C35 . . . . -177.7(10) C41 N5 C40 C39 . . . . 5.5(17) C34 N5 C41 C42 . . . . 99.2(13) C40 N5 C41 C42 . . . . -86.4(12) N1 C1 C2 C3 . . . . -3.3(17) C6 C1 C2 C3 . . . . 175.9(11) N1 C1 C6 N2 . . . . 2.3(14) N1 C1 C6 N3 . . . . 179.6(10) C2 C1 C6 N2 . . . . -177.0(11) C2 C1 C6 N3 . . . . .3(18) C1 C2 C3 C4 . . . . 2.2(17) C2 C3 C4 C5 . . . . .2(18) C3 C4 C5 N1 . . . . -1.8(17) C3 C4 C5 C34 . . . . -179.1(11) N1 C5 C34 N4 . . . . -11.9(15) N1 C5 C34 N5 . . . . 172.3(10) C4 C5 C34 N4 . . . . 165.6(11) C4 C5 C34 N5 . . . . -10.2(18) N2 C7 C8 C9 . . . . 177.6(11) C12 C7 C8 C9 . . . . -1.5(16) N2 C7 C12 N3 . . . . -.6(12) N2 C7 C12 C11 . . . . -177.3(10) C8 C7 C12 N3 . . . . 178.7(10) C8 C7 C12 C11 . . . . 2.0(17) C7 C8 C9 C10 . . . . .6(16) C8 C9 C10 O1 . . . . -178.9(10) C8 C9 C10 C11 . . . . -.1(18) O1 C10 C11 C12 . . . . 179.2(10) C9 C10 C11 C12 . . . . .5(17) C10 C11 C12 N3 . . . . -177.2(11) C10 C11 C12 C7 . . . . -1.5(16) O1 C15 C16 C17 . . . . -32.4(16) O1 C15 C16 C21 . . . . 152.0(12) C15 C16 C17 C18 . . . . 178.3(14) C21 C16 C17 C18 . . . . -6(3) C15 C16 C21 C20 . . . . -178.0(12) C17 C16 C21 C20 . . . . 6(3) C16 C17 C18 C19 . . . . 0(3) C17 C18 C19 O2 . . . . -179.0(14) C17 C18 C19 C20 . . . . 4(3) O2 C19 C20 C21 . . . . 179.9(13) C18 C19 C20 C21 . . . . -4(3) C19 C20 C21 C16 . . . . -2(3) O2 C22 C23 C24 . . . . -60(2) C22 C23 C24 C25 . . . . -176.9(14) C23 C24 C25 C26 . . . . -179.0(15) C24 C25 C26 C27 . . . . 176.7(15) C25 C26 C27 C28 . . . . -176.7(15) C26 C27 C28 C29 . . . . 178.3(15) C27 C28 C29 C30 . . . . -175.9(16) C28 C29 C30 C31 . . . . 178.9(16) C29 C30 C31 C32 . . . . 178.6(17) C30 C31 C32 C33 . . . . -178.0(17) N4 C35 C36 C37 . . . . 179.7(11) C40 C35 C36 C37 . . . . -.4(16) N4 C35 C40 N5 . . . . 1.9(12) N4 C35 C40 C39 . . . . 179.0(10) C36 C35 C40 N5 . . . . -178.0(10) C36 C35 C40 C39 . . . . -.9(17) C35 C36 C37 C38 . . . . .4(17) C36 C37 C38 O3 . . . . -179.8(10) C36 C37 C38 C39 . . . . 1.0(17) O3 C38 C39 C40 . . . . 178.7(10) C37 C38 C39 C40 . . . . -2.1(16) C38 C39 C40 N5 . . . . 178.5(11) C38 C39 C40 C35 . . . . 2.1(16) O3 C43 C44 C45 . . . . 14.5(16) O3 C43 C44 C49 . . . . -168.2(11) C43 C44 C45 C46 . . . . 178.0(12) C49 C44 C45 C46 . . . . 0(2) C43 C44 C49 C48 . . . . -177.6(12) C45 C44 C49 C48 . . . . -.2(19) C44 C45 C46 C47 . . . . -3(3) C45 C46 C47 O4 . . . . -179.0(13) C45 C46 C47 C48 . . . . 4(3) O4 C47 C48 C49 . . . . 179.2(12) C46 C47 C48 C49 . . . . -3(3) C47 C48 C49 C44 . . . . 1(3) O4 C50 C51 C52 . . . . 175.3(11) C50 C51 C52 C53 . . . . 178.9(11) C51 C52 C53 C54 . . . . 171.1(11) C52 C53 C54 C55 . . . . 178.9(10) C53 C54 C55 C56 . . . . 176.7(11) C54 C55 C56 C57 . . . . -179.7(11) C55 C56 C57 C58 . . . . 179.9(11) C56 C57 C58 C59 . . . . 179.2(11) C57 C58 C59 C60 . . . . -179.4(12) C58 C59 C60 C61 . . . . -179.2(13) #===END data_HONA #--- [Lu(L6)(CF3CO2)3]2 ------- Compound 23 ------------------------------ _audit_creation_date '1999-02-16' _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record '2000-03-03' _audit_conform_dict_name 'cif_core.dic' _audit_conform_dict_version '2.0.1' #--------------------------------------------------------------------------- _publ_requested_journal 'Inorganic Chemistry' _publ_contact_author ; Dr G\'erald Bernardinelli Laboratoire de Cristallographie Universit\'e de Gen\`eve 24, quai E. Ansermet CH - 1211 Gen\`eve 4 Switzerland ; _publ_contact_author_email gerald.bernardinelli@cryst.unige.ch _publ_contact_author_phone '41 (22) 702 62 02' _publ_contact_author_fax '41 (22) 702 61 08' loop_ _publ_author_name _publ_author_address 'Homayoun Nozary' ; Department of Inorganic, Analytical and Applied Chemistry University of Geneva 30, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; 'Claude Piguet' ; Department of Inorganic, Analytical and Applied Chemistry University of Geneva 30, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; 'Jean-Pierre Rivera' ; Department of Inorganic, Analytical and Applied Chemistry University of Geneva 30, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; 'Paul Tissot' ; Department of Inorganic, Analytical and Applied Chemistry University of Geneva 30, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; ' G\'erald Bernardinelli' ; Laboratoiry of X-ray Crystallography University de Geneva 24, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; 'Nathalie Vuillermet' ; Department of Physical Chemistry University of Geneva 30, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; 'Jacques Weber' ; Department of Physical Chemistry University of Geneva 30, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; 'Jean-Claude G. Bnzli' ; Institute of Inorganic and Analytical Chemistry University of Lausanne BCH 1402 CH - 1015 Lausanne-Dorigny Switzerland ; _publ_section_title ; Extended Rod-like Polyaromatic Receptors with Bent Tridentate Units Complexed to Lanthanide Metal Ions ; _chemical_name_systematic ; Bis{2,6-Bis-[1-ethyl-6-(4-dodecyloxy)benzyloxy-benzimidazol-2-yl]- pyridine-tristrifluoroacetato-Lutecium(III)} ; _chemical_formula_moiety '[Lu(C61H81N5O4)(CF3CO2)3]2' _chemical_formula_sum 'C134 H162 O20 N10 F18 Lu2' _chemical_formula_weight '2924.7' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z _cell_length_a 13.964(3) _cell_length_b 14.217(3) _cell_length_c 18.661(2) _cell_angle_alpha 110.600(10) _cell_angle_beta 102.78(2) _cell_angle_gamma 97.880(10) _cell_volume 3286.8(12) _cell_formula_units_Z 1 _exptl_crystal_density_diffrn 1.478 _exptl_crystal_density_meas not_measured _diffrn_radiation_type 'CuK\a' _diffrn_radiation_wavelength 1.54183 _cell_measurement_reflns_used 22 _cell_measurement_theta_min 19.5 _cell_measurement_theta_max 22 _cell_measurement_temperature 200 _exptl_absorpt_coefficient_mu 3.618 _exptl_crystal_description prism _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.09 _exptl_crystal_colour yellow _diffrn_measurement_device_type Stoe_Stadi-4_4-circle_diffractometer _diffrn_measurement_method \w-2\q_scans _exptl_absorpt_correction_type Analytical _exptl_absorpt_process_details 'xtal_lsabs' _exptl_absorpt_correction_T_min .348592 _exptl_absorpt_correction_T_max .736348 _diffrn_reflns_number 8464 _reflns_number_total 8062 _reflns_number_gt 6537 _reflns_threshold_expression 'refl observed if Fo > 4.0 \s(Fo)' _diffrn_reflns_theta_max 54.34 _diffrn_reflns_av_R_equivalents .039 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_limit_l_max 19 _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .055 _refine_ls_wR_factor_ref .048 _refine_ls_goodness_of_fit_ref 1.68(2) _refine_ls_number_reflns 6537 _refine_ls_number_parameters 830 _refine_ls_weighting_scheme calc _refine_ls_weighting_details '\w=1/[\s^2^(Fo)+0.0001(Fo^2^)]' _refine_ls_hydrogen_treatment 'caculated' _refine_ls_shift/su_max .001 _refine_diff_density_max 1.969 _refine_diff_density_min -1.187 _refine_ls_extinction_method Zachariasen _refine_ls_extinction_coef 190(57) _refine_ls_abs_structure_details none _computing_data_collection Stoe_Stadi-4 _computing_cell_refinement xtal_latcon _computing_data_reduction xtal_REFCAL_LSABS__SORTRF _computing_structure_solution multan_87 _computing_structure_refinement xtal_CRYLSQ _computing_molecular_graphics xtal_gx3 _computing_publication_material xtal_CIFIO loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .017 .009 H Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 0 0 O Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .047 .032 N Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .029 .018 F Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .069 .053 Lu Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 -7.133 4.693 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type Lu .33063(4) .41579(4) .50457(3) .03015(19) 1.00000 Uani O1 .5574(5) -.0294(4) .3147(4) .049(3) 1.00000 Uani O2 .7997(5) -.3462(4) .1586(4) .053(3) 1.00000 Uani O3 .0720(5) .8597(4) .6416(4) .048(3) 1.00000 Uani O4 -.1082(5) 1.2482(4) .7885(4) .058(4) 1.00000 Uani N1 .1996(5) .2973(5) .5292(4) .032(3) 1.00000 Uani N2 .3323(5) .2298(5) .4548(4) .031(3) 1.00000 Uani N3 .3152(5) .0780(5) .4653(5) .040(4) 1.00000 Uani N4 .2038(5) .4972(5) .5594(4) .033(3) 1.00000 Uani N5 .0594(5) .4956(5) .5938(4) .035(3) 1.00000 Uani C1 .2085(6) .2004(6) .5200(6) .041(5) 1.00000 Uani C2 .1448(7) .1381(7) .5418(6) .056(5) 1.00000 Uani C3 .0734(8) .1767(7) .5748(7) .068(6) 1.00000 Uani C4 .0641(7) .2758(7) .5852(6) .056(5) 1.00000 Uani C5 .1283(6) .3338(6) .5614(5) .038(4) 1.00000 Uani C6 .2867(7) .1685(6) .4814(6) .041(4) 1.00000 Uani C7 .3936(6) .1741(6) .4151(5) .033(4) 1.00000 Uani C8 .4596(6) .2006(6) .3751(6) .038(4) 1.00000 Uani C9 .5121(6) .1288(6) .3429(5) .037(4) 1.00000 Uani C10 .4988(6) .0317(6) .3491(6) .039(4) 1.00000 Uani C11 .4339(6) .0052(6) .3890(6) .040(4) 1.00000 Uani C12 .3826(6) .0790(6) .4222(6) .039(4) 1.00000 Uani C13 .2992(8) -.0056(7) .4975(7) .063(5) 1.00000 Uani C14 .2133(9) -.0917(8) .4393(7) .076(6) 1.00000 Uani C15 .5341(6) -.1347(6) .3060(6) .043(5) 1.00000 Uani C16 .6073(6) -.1882(6) .2682(6) .039(4) 1.00000 Uani C17 .6142(7) -.2830(7) .2699(6) .047(5) 1.00000 Uani C18 .6777(7) -.3392(7) .2350(6) .049(5) 1.00000 Uani C19 .7332(7) -.2987(6) .1963(6) .041(4) 1.00000 Uani C20 .7294(7) -.2029(7) .1946(6) .048(5) 1.00000 Uani C21 .6653(7) -.1485(6) .2303(6) .042(4) 1.00000 Uani C22 .7983(7) -.4511(6) .1484(6) .046(5) 1.00000 Uani C23 .8798(7) -.4810(7) .1092(6) .050(5) 1.00000 Uani C24 .8800(7) -.5948(7) .0874(6) .051(5) 1.00000 Uani C25 .9661(7) -.6247(7) .0545(6) .052(5) 1.00000 Uani C26 .9646(7) -.7388(6) .0290(6) .048(5) 1.00000 Uani C27 1.0503(7) -.7692(7) -.0064(6) .053(5) 1.00000 Uani C28 1.0486(7) -.8831(7) -.0290(6) .055(5) 1.00000 Uani C29 1.1317(7) -.9164(7) -.0673(6) .055(5) 1.00000 Uani C30 1.1322(7) -1.0289(7) -.0896(6) .053(5) 1.00000 Uani C31 1.2152(8) -1.0611(7) -.1283(6) .061(5) 1.00000 Uani C32 1.2168(8) -1.1728(8) -.1472(7) .072(6) 1.00000 Uani C33 1.3013(9) -1.2057(9) -.1821(7) .091(7) 1.00000 Uani C34 .1283(6) .4411(6) .5700(5) .037(4) 1.00000 Uani C35 .1835(6) .5956(6) .5787(5) .037(4) 1.00000 Uani C36 .2374(6) .6889(7) .5809(5) .040(4) 1.00000 Uani C37 .1960(6) .7730(6) .6015(6) .038(4) 1.00000 Uani C38 .1049(7) .7690(6) .6218(6) .041(5) 1.00000 Uani C39 .0491(6) .6788(6) .6208(5) .039(4) 1.00000 Uani C40 .0933(6) .5945(6) .5995(5) .035(4) 1.00000 Uani C41 -.0391(6) .4618(6) .6053(6) .039(4) 1.00000 Uani C42 -.0298(7) .4789(7) .6916(6) .057(5) 1.00000 Uani C43 -.0139(6) .8580(6) .6726(6) .044(5) 1.00000 Uani C44 -.0392(7) .9612(7) .6993(6) .046(5) 1.00000 Uani C45 -.1292(7) .9680(7) .7192(6) .051(5) 1.00000 Uani C46 -.1559(7) 1.0614(7) .7495(6) .052(5) 1.00000 Uani C47 -.0896(7) 1.1520(7) .7608(6) .047(5) 1.00000 Uani C48 -.0001(7) 1.1465(7) .7412(6) .052(5) 1.00000 Uani C49 .0248(7) 1.0511(7) .7100(6) .051(5) 1.00000 Uani C50 -.1982(7) 1.2584(7) .8130(6) .052(5) 1.00000 Uani C51 -.1989(7) 1.3721(7) .8425(6) .050(5) 1.00000 Uani C52 -.2898(7) 1.3927(7) .8733(6) .052(5) 1.00000 Uani C53 -.2873(7) 1.5084(7) .9060(6) .047(5) 1.00000 Uani C54 -.3740(7) 1.5325(7) .9402(6) .053(5) 1.00000 Uani C55 -.3747(7) 1.6473(6) .9696(6) .047(5) 1.00000 Uani C56 -.4633(7) 1.6727(7) 1.0001(6) .051(5) 1.00000 Uani C57 -.4711(7) 1.7842(7) 1.0188(6) .055(5) 1.00000 Uani C58 -.5565(7) 1.8105(7) 1.0548(6) .056(5) 1.00000 Uani C59 -.5659(7) 1.9214(7) 1.0751(6) .063(5) 1.00000 Uani C60 -.6522(8) 1.9450(8) 1.1103(7) .071(6) 1.00000 Uani C61 -.6653(9) 2.0549(9) 1.1280(7) .092(7) 1.00000 Uani C101 .4140(7) .5941(6) .4521(5) .035(4) 1.00000 Uani C102 .3909(8) .6637(8) .4069(7) .052(5) 1.00000 Uani O101 .3371(4) .5485(4) .4601(4) .037(3) 1.00000 Uani O102 .5040(4) .5894(4) .4719(4) .042(3) 1.00000 Uani F101 .3390(7) .6141(6) .3347(5) .153(5) 1.00000 Uani F102 .4706(5) .7227(5) .4054(4) .094(4) 1.00000 Uani F103 .3401(7) .7277(7) .4383(6) .153(6) 1.00000 Uani C201 .4202(7) .5295(7) .6619(6) .034(4) 1.00000 Uani C202 .4788(9) .5924(8) .7508(7) .061(6) 1.00000 Uani O201 .4207(4) .5769(4) .6170(4) .037(3) 1.00000 Uani O202 .3802(4) .4366(4) .6407(4) .041(3) 1.00000 Uani F201 .4208(5) .5849(5) .7971(4) .090(4) 1.00000 Uani F202 .5101(5) .6909(5) .7698(4) .091(4) 1.00000 Uani F203 .5562(6) .5551(6) .7710(4) .114(5) 1.00000 Uani C301 .2490(7) .3462(6) .3425(6) .035(5) 1.00000 Uani C302 .1978(8) .3157(8) .2528(7) .055(6) 1.00000 Uani O301 .3395(5) .3584(4) .3640(4) .042(3) 1.00000 Uani O302 .1913(4) .3572(4) .3871(4) .040(3) 1.00000 Uani F301 .2049(5) .3957(5) .2340(4) .099(4) 1.00000 Uani F302 .2366(6) .2515(6) .2080(4) .136(5) 1.00000 Uani F303 .0994(5) .2763(6) .2308(4) .111(4) 1.00000 Uani H2 .15174 .05950 .53230 .05000 1.00000 Uiso H3 .02406 .12952 .59363 .05000 1.00000 Uiso H4 .00729 .30767 .61141 .05000 1.00000 Uiso H8 .46901 .27483 .36940 .05000 1.00000 Uiso H9 .56534 .14741 .31223 .05000 1.00000 Uiso H11 .42361 -.06935 .39420 .05000 1.00000 Uiso H131 .36738 -.03452 .50622 .05000 1.00000 Uiso H132 .28248 .02644 .55434 .05000 1.00000 Uiso H141 .14534 -.06261 .43057 .05000 1.00000 Uiso H142 .23024 -.12357 .38245 .05000 1.00000 Uiso H143 .20206 -.15147 .46237 .05000 1.00000 Uiso H161 .54196 -.13768 .36461 .05000 1.00000 Uiso H162 .45703 -.17237 .26800 .05000 1.00000 Uiso H17 .56817 -.31517 .29975 .05000 1.00000 Uiso H18 .68305 -.41339 .23847 .05000 1.00000 Uiso H20 .77645 -.17012 .16561 .05000 1.00000 Uiso H21 .66107 -.07349 .22810 .05000 1.00000 Uiso H221 .81394 -.45724 .20621 .05000 1.00000 Uiso H222 .72467 -.50117 .11014 .05000 1.00000 Uiso H231 .86721 -.46588 .05498 .05000 1.00000 Uiso H232 .95313 -.43428 .15064 .05000 1.00000 Uiso H241 .88589 -.61113 .14086 .05000 1.00000 Uiso H242 .80889 -.64130 .04227 .05000 1.00000 Uiso H251 .96214 -.60485 .00272 .05000 1.00000 Uiso H252 1.03712 -.58055 .10070 .05000 1.00000 Uiso H261 .97103 -.75820 .08115 .05000 1.00000 Uiso H262 .89279 -.78309 -.01594 .05000 1.00000 Uiso H271 1.04268 -.75259 -.05994 .05000 1.00000 Uiso H272 1.12231 -.72359 .03756 .05000 1.00000 Uiso H281 1.05850 -.89888 .02494 .05000 1.00000 Uiso H282 .97537 -.92840 -.07140 .05000 1.00000 Uiso H291 1.12118 -.90089 -.12134 .05000 1.00000 Uiso H292 1.20465 -.87034 -.02493 .05000 1.00000 Uiso H301 1.14345 -1.04444 -.03554 .05000 1.00000 Uiso H302 1.05914 -1.07512 -.13166 .05000 1.00000 Uiso H311 1.20226 -1.04879 -.18380 .05000 1.00000 Uiso H312 1.28815 -1.01304 -.08740 .05000 1.00000 Uiso H321 1.22579 -1.18561 -.09205 .05000 1.00000 Uiso H322 1.14480 -1.22063 -.19018 .05000 1.00000 Uiso H331 1.29223 -1.19277 -.23724 .05000 1.00000 Uiso H332 1.37322 -1.15775 -.13911 .05000 1.00000 Uiso H333 1.30246 -1.28649 -.19575 .05000 1.00000 Uiso H36 .30914 .69367 .56670 .05000 1.00000 Uiso H37 .23507 .84538 .60219 .05000 1.00000 Uiso H39 -.02252 .67455 .63539 .05000 1.00000 Uiso H411 -.09089 .50555 .58710 .05000 1.00000 Uiso H412 -.06911 .37974 .56808 .05000 1.00000 Uiso H421 .02202 .43527 .70974 .05000 1.00000 Uiso H422 .00023 .56108 .72876 .05000 1.00000 Uiso H423 -.10234 .45408 .70002 .05000 1.00000 Uiso H441 -.07896 .80144 .62573 .05000 1.00000 Uiso H442 .00316 .83555 .72331 .05000 1.00000 Uiso H45 -.18064 .89724 .71042 .05000 1.00000 Uiso H46 -.22712 1.06408 .76433 .05000 1.00000 Uiso H48 .05175 1.21727 .75018 .05000 1.00000 Uiso H49 .09523 1.04795 .69392 .05000 1.00000 Uiso H501 -.26476 1.21313 .76254 .05000 1.00000 Uiso H502 -.19716 1.23126 .86104 .05000 1.00000 Uiso H511 -.12994 1.41633 .89084 .05000 1.00000 Uiso H512 -.20196 1.39713 .79323 .05000 1.00000 Uiso H521 -.35890 1.35138 .82437 .05000 1.00000 Uiso H522 -.28863 1.36503 .92095 .05000 1.00000 Uiso H531 -.21646 1.54969 .95308 .05000 1.00000 Uiso H532 -.29124 1.53500 .85753 .05000 1.00000 Uiso H541 -.44479 1.48844 .89390 .05000 1.00000 Uiso H542 -.36802 1.50915 .99046 .05000 1.00000 Uiso H551 -.30553 1.69066 1.01794 .05000 1.00000 Uiso H552 -.37650 1.67132 .92001 .05000 1.00000 Uiso H561 -.53243 1.62180 .95476 .05000 1.00000 Uiso H562 -.45594 1.65871 1.05465 .05000 1.00000 Uiso H571 -.40002 1.83532 1.06108 .05000 1.00000 Uiso H572 -.48388 1.79680 .96346 .05000 1.00000 Uiso H581 -.62733 1.75945 1.01206 .05000 1.00000 Uiso H582 -.54385 1.79648 1.10961 .05000 1.00000 Uiso H591 -.49548 1.97274 1.11846 .05000 1.00000 Uiso H592 -.57805 1.93593 1.02061 .05000 1.00000 Uiso H601 -.72198 1.89133 1.06790 .05000 1.00000 Uiso H602 -.63822 1.93323 1.16599 .05000 1.00000 Uiso H611 -.59544 2.10845 1.17039 .05000 1.00000 Uiso H612 -.67919 2.06655 1.07230 .05000 1.00000 Uiso H613 -.72728 2.07174 1.15326 .05000 1.00000 Uiso loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Lu .0269(3) .0276(3) .0418(3) .00833(17) .0179(2) .0150(2) O1 .056(4) .033(4) .081(5) .024(3) .050(4) .026(4) O2 .053(4) .041(4) .080(5) .021(4) .041(4) .024(4) O3 .044(4) .030(4) .079(5) .016(3) .031(4) .021(4) O4 .051(5) .034(4) .089(6) .014(3) .032(4) .014(4) N1 .025(4) .026(4) .046(5) .005(3) .018(4) .012(4) N2 .033(4) .022(4) .039(5) .007(4) .013(4) .011(4) N3 .043(5) .027(4) .072(6) .013(4) .041(5) .027(4) N4 .031(5) .031(4) .047(5) .012(4) .023(4) .016(4) N5 .028(4) .028(4) .046(5) .004(4) .016(4) .008(4) C1 .035(6) .036(6) .062(7) .010(5) .025(5) .021(5) C2 .059(7) .044(6) .098(9) .022(5) .056(7) .042(6) C3 .074(8) .057(7) .124(10) .032(6) .077(8) .058(7) C4 .054(7) .051(6) .093(9) .027(5) .058(7) .037(6) C5 .036(6) .035(5) .052(7) .014(5) .024(5) .018(5) C6 .045(6) .024(5) .064(7) .009(5) .035(6) .019(5) C7 .024(5) .033(5) .048(6) .010(4) .021(5) .016(5) C8 .039(6) .029(5) .051(6) .009(5) .017(5) .017(5) C9 .035(6) .037(5) .051(6) .008(5) .023(5) .025(5) C10 .038(6) .030(5) .056(7) .011(5) .024(5) .016(5) C11 .043(6) .028(5) .063(7) .013(5) .031(6) .021(5) C12 .025(5) .026(5) .069(7) .003(4) .019(5) .020(5) C13 .056(7) .053(7) .080(8) .018(6) .043(7) .012(6) C14 .085(9) .063(8) .094(10) .020(7) .049(8) .032(7) C15 .043(6) .034(5) .062(7) .013(5) .031(5) .019(5) C16 .038(6) .034(5) .056(7) .012(5) .025(5) .022(5) C17 .056(7) .040(6) .070(8) .023(5) .039(6) .033(6) C18 .060(7) .037(6) .071(8) .026(5) .042(6) .026(6) C19 .042(6) .037(6) .045(6) .018(5) .018(5) .013(5) C20 .059(7) .040(6) .066(7) .016(5) .041(6) .029(6) C21 .047(6) .024(5) .056(7) .009(5) .024(6) .012(5) C22 .043(6) .029(5) .066(7) .010(5) .014(6) .018(5) C23 .057(7) .043(6) .057(7) .024(5) .027(6) .018(5) C24 .047(6) .036(6) .063(7) .015(5) .020(6) .007(5) C25 .054(7) .037(6) .073(8) .022(5) .031(6) .020(6) C26 .050(6) .038(6) .058(7) .015(5) .023(6) .013(5) C27 .063(7) .041(6) .066(7) .022(5) .033(6) .022(6) C28 .059(7) .037(6) .077(8) .020(5) .038(6) .018(6) C29 .068(7) .042(6) .070(8) .019(5) .043(6) .021(6) C30 .067(7) .043(6) .059(7) .021(5) .036(6) .018(6) C31 .072(8) .061(7) .063(8) .030(6) .040(7) .021(6) C32 .079(8) .068(8) .072(8) .041(7) .028(7) .018(7) C33 .118(11) .091(9) .061(8) .065(8) .034(8) .007(7) C34 .039(6) .034(5) .049(6) .016(5) .027(5) .019(5) C35 .039(6) .038(6) .039(6) .011(5) .020(5) .016(5) C36 .037(6) .042(6) .042(6) .011(5) .019(5) .015(5) C37 .034(6) .029(5) .058(7) .005(5) .022(5) .020(5) C38 .040(6) .028(5) .055(7) .013(5) .020(5) .013(5) C39 .030(5) .038(6) .052(6) .015(5) .022(5) .012(5) C40 .027(5) .035(6) .043(6) .003(4) .013(5) .014(5) C41 .017(5) .046(6) .060(7) .012(4) .019(5) .023(5) C42 .056(7) .063(7) .065(8) .016(6) .037(6) .027(6) C43 .039(6) .029(5) .061(7) .012(5) .026(6) .007(5) C44 .035(6) .039(6) .059(7) .011(5) .012(5) .014(5) C45 .039(6) .035(6) .072(8) .004(5) .021(6) .011(6) C46 .046(6) .042(6) .078(8) .023(5) .033(6) .020(6) C47 .043(6) .037(6) .057(7) .014(5) .021(6) .009(5) C48 .049(7) .036(6) .068(8) .010(5) .024(6) .014(6) C49 .043(6) .035(6) .072(8) .013(5) .028(6) .010(6) C50 .049(7) .040(6) .068(8) .017(5) .028(6) .014(6) C51 .053(7) .039(6) .057(7) .017(5) .017(6) .017(5) C52 .053(7) .039(6) .066(7) .015(5) .030(6) .017(6) C53 .047(6) .039(6) .059(7) .019(5) .021(6) .018(5) C54 .064(7) .040(6) .059(7) .017(5) .029(6) .017(6) C55 .050(6) .035(6) .053(7) .014(5) .022(6) .009(5) C56 .050(7) .052(6) .058(7) .021(5) .024(6) .019(6) C57 .058(7) .047(6) .062(7) .020(5) .029(6) .014(6) C58 .057(7) .047(6) .061(7) .016(5) .021(6) .015(6) C59 .062(7) .054(7) .074(8) .028(6) .033(7) .012(6) C60 .071(8) .056(7) .081(9) .024(6) .033(7) .013(6) C61 .093(10) .076(9) .097(10) .041(7) .039(8) .007(8) C101 .034(6) .030(5) .044(6) .019(5) .018(5) .011(5) C102 .045(7) .067(7) .071(8) .024(6) .032(7) .046(7) O101 .030(4) .042(4) .055(4) .015(3) .028(4) .027(4) O102 .033(4) .037(4) .060(5) .011(3) .026(4) .017(4) F101 .209(9) .098(6) .098(7) -.030(6) -.068(7) .067(6) F102 .084(5) .094(5) .136(7) .005(4) .033(5) .087(5) F103 .219(9) .185(8) .238(10) .179(8) .185(9) .176(8) C201 .040(6) .038(6) .034(6) .016(5) .019(5) .018(5) C202 .078(9) .056(8) .072(9) .024(7) .037(8) .039(7) O201 .026(4) .032(4) .052(4) .005(3) .010(3) .016(4) O202 .045(4) .028(4) .050(5) .007(3) .019(4) .014(3) F201 .124(6) .073(5) .066(5) -.001(4) .049(5) .015(4) F202 .124(6) .053(4) .062(5) -.020(4) .019(4) .003(4) F203 .106(6) .130(6) .072(5) .058(5) -.010(5) .010(5) C301 .038(6) .025(5) .047(7) .010(5) .009(6) .021(5) C302 .048(7) .051(7) .070(9) .022(6) .019(7) .023(7) O301 .033(4) .037(4) .057(5) .010(3) .016(4) .018(4) O302 .035(4) .041(4) .049(4) .010(3) .023(4) .018(4) F301 .136(6) .097(5) .067(5) .014(5) .016(5) .050(4) F302 .165(8) .162(7) .055(5) .114(7) .020(5) -.008(5) F303 .063(5) .176(7) .066(5) -.031(5) .000(4) .048(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Lu N1 . . 2.544(7) Lu N2 . . 2.480(6) Lu N4 . . 2.460(7) Lu O101 . . 2.313(7) Lu O201 . . 2.428(4) Lu O202 . . 2.379(6) Lu O301 . . 2.495(7) Lu O302 . . 2.381(5) Lu O102 . 2_666 2.269(6) O1 C10 . . 1.368(11) O1 C15 . . 1.430(11) O2 C19 . . 1.393(11) O2 C22 . . 1.432(11) O3 C38 . . 1.382(11) O3 C43 . . 1.442(12) O4 C47 . . 1.366(11) O4 C50 . . 1.437(13) N1 C1 . . 1.353(12) N1 C5 . . 1.345(12) N2 C6 . . 1.305(13) N2 C7 . . 1.402(11) N3 C6 . . 1.351(11) N3 C12 . . 1.368(13) N3 C13 . . 1.520(15) N4 C34 . . 1.328(12) N4 C35 . . 1.402(11) N5 C34 . . 1.369(11) N5 C40 . . 1.379(11) N5 C41 . . 1.480(11) C1 C2 . . 1.392(15) C1 C6 . . 1.474(14) C2 C3 . . 1.364(16) C3 C4 . . 1.382(15) C4 C5 . . 1.381(15) C5 C34 . . 1.477(13) C7 C8 . . 1.398(14) C7 C12 . . 1.395(13) C8 C9 . . 1.382(12) C9 C10 . . 1.415(13) C10 C11 . . 1.386(15) C11 C12 . . 1.394(12) C13 C14 . . 1.484(12) C15 C16 . . 1.507(13) C16 C17 . . 1.375(14) C16 C21 . . 1.373(15) C17 C18 . . 1.389(14) C18 C19 . . 1.369(16) C19 C20 . . 1.381(14) C20 C21 . . 1.391(14) C22 C23 . . 1.515(14) C23 C24 . . 1.523(13) C24 C25 . . 1.513(14) C25 C26 . . 1.518(12) C26 C27 . . 1.531(15) C27 C28 . . 1.518(13) C28 C29 . . 1.537(15) C29 C30 . . 1.505(13) C30 C31 . . 1.535(15) C31 C32 . . 1.505(15) C32 C33 . . 1.521(18) C35 C36 . . 1.415(13) C35 C40 . . 1.397(13) C36 C37 . . 1.369(13) C37 C38 . . 1.405(14) C38 C39 . . 1.398(13) C39 C40 . . 1.398(12) C41 C42 . . 1.514(15) C43 C44 . . 1.493(12) C44 C45 . . 1.393(14) C44 C49 . . 1.379(13) C45 C46 . . 1.387(13) C46 C47 . . 1.399(13) C47 C48 . . 1.382(15) C48 C49 . . 1.401(13) C50 C51 . . 1.517(12) C51 C52 . . 1.527(15) C52 C53 . . 1.532(12) C53 C54 . . 1.514(15) C54 C55 . . 1.530(12) C55 C56 . . 1.507(14) C56 C57 . . 1.523(14) C57 C58 . . 1.521(15) C58 C59 . . 1.519(14) C59 C60 . . 1.517(16) C60 C61 . . 1.526(16) C101 C102 . . 1.531(17) C101 O101 . . 1.243(11) C101 O102 . . 1.247(11) C102 F101 . . 1.264(12) C102 F102 . . 1.310(13) C102 F103 . . 1.289(15) C201 C202 . . 1.540(13) C201 O201 . . 1.247(13) C201 O202 . . 1.244(10) C202 F201 . . 1.329(16) C202 F202 . . 1.301(13) C202 F203 . . 1.307(15) C301 C302 . . 1.541(15) C301 O301 . . 1.205(11) C301 O302 . . 1.268(13) C302 F301 . . 1.302(15) C302 F302 . . 1.274(14) C302 F303 . . 1.323(12) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 Lu N2 . . . 63.4(3) N1 Lu N4 . . . 64.9(3) N1 Lu O101 . . . 138.1(2) N1 Lu O201 . . . 116.3(2) N1 Lu O202 . . . 70.15(19) N1 Lu O301 . . . 115.46(18) N1 Lu O302 . . . 76.2(3) N1 Lu O102 . . 2_666 123.3(3) N2 Lu N4 . . . 127.8(3) N2 Lu O101 . . . 138.9(3) N2 Lu O201 . . . 139.5(2) N2 Lu O202 . . . 92.8(3) N2 Lu O301 . . . 71.4(3) N2 Lu O302 . . . 82.30(19) N2 Lu O102 . . 2_666 74.18(19) N4 Lu O101 . . . 80.6(3) N4 Lu O201 . . . 72.59(17) N4 Lu O202 . . . 76.4(3) N4 Lu O301 . . . 127.7(3) N4 Lu O302 . . . 79.0(2) N4 Lu O102 . . 2_666 145.69(17) O101 Lu O201 . . . 71.25(19) O101 Lu O202 . . . 125.53(17) O101 Lu O301 . . . 67.53(19) O101 Lu O302 . . . 74.36(19) O101 Lu O102 . . 2_666 98.6(3) O201 Lu O202 . . . 54.9(2) O201 Lu O301 . . . 128.0(2) O201 Lu O302 . . . 138.17(19) O201 Lu O102 . . 2_666 74.73(17) O202 Lu O301 . . . 155.8(2) O202 Lu O302 . . . 144.4(3) O202 Lu O102 . . 2_666 76.5(3) O301 Lu O302 . . . 53.7(2) O301 Lu O102 . . 2_666 81.5(2) O302 Lu O102 . . 2_666 134.2(2) C10 O1 C15 . . . 116.3(8) C19 O2 C22 . . . 117.8(8) C38 O3 C43 . . . 115.0(7) C47 O4 C50 . . . 118.1(7) Lu N1 C1 . . . 120.3(6) Lu N1 C5 . . . 120.6(6) C1 N1 C5 . . . 118.5(8) Lu N2 C6 . . . 120.5(6) Lu N2 C7 . . . 132.5(6) C6 N2 C7 . . . 105.1(7) C6 N3 C12 . . . 106.8(8) C6 N3 C13 . . . 131.6(9) C12 N3 C13 . . . 120.6(8) Lu N4 C34 . . . 120.2(6) Lu N4 C35 . . . 134.8(6) C34 N4 C35 . . . 104.7(7) C34 N5 C40 . . . 106.7(7) C34 N5 C41 . . . 130.8(7) C40 N5 C41 . . . 122.2(7) N1 C1 C2 . . . 121.6(9) N1 C1 C6 . . . 113.1(9) C2 C1 C6 . . . 125.3(9) C1 C2 C3 . . . 119.1(9) C2 C3 C4 . . . 119.9(11) C3 C4 C5 . . . 118.6(10) N1 C5 C4 . . . 122.3(9) N1 C5 C34 . . . 113.1(8) C4 C5 C34 . . . 124.6(9) N2 C6 N3 . . . 113.4(9) N2 C6 C1 . . . 118.9(8) N3 C6 C1 . . . 127.5(9) N2 C7 C8 . . . 130.8(8) N2 C7 C12 . . . 108.4(8) C8 C7 C12 . . . 120.7(8) C7 C8 C9 . . . 117.3(9) C8 C9 C10 . . . 121.5(9) O1 C10 C9 . . . 113.9(9) O1 C10 C11 . . . 124.6(9) C9 C10 C11 . . . 121.5(8) C10 C11 C12 . . . 116.4(9) N3 C12 C7 . . . 106.2(8) N3 C12 C11 . . . 131.2(9) C7 C12 C11 . . . 122.6(9) N3 C13 C14 . . . 109.4(9) O1 C15 C16 . . . 108.1(8) C15 C16 C17 . . . 118.3(9) C15 C16 C21 . . . 123.4(9) C17 C16 C21 . . . 118.2(9) C16 C17 C18 . . . 122.5(10) C17 C18 C19 . . . 118.0(9) O2 C19 C18 . . . 124.5(9) O2 C19 C20 . . . 114.4(9) C18 C19 C20 . . . 121.0(9) C19 C20 C21 . . . 119.4(10) C16 C21 C20 . . . 120.7(9) O2 C22 C23 . . . 106.5(8) C22 C23 C24 . . . 112.1(8) C23 C24 C25 . . . 113.1(8) C24 C25 C26 . . . 113.7(8) C25 C26 C27 . . . 113.5(8) C26 C27 C28 . . . 112.3(9) C27 C28 C29 . . . 113.3(9) C28 C29 C30 . . . 114.4(9) C29 C30 C31 . . . 113.8(9) C30 C31 C32 . . . 112.8(10) C31 C32 C33 . . . 114.0(10) N4 C34 N5 . . . 112.9(8) N4 C34 C5 . . . 120.3(8) N5 C34 C5 . . . 126.6(9) N4 C35 C36 . . . 131.7(9) N4 C35 C40 . . . 109.4(8) C36 C35 C40 . . . 118.9(8) C35 C36 C37 . . . 117.5(9) C36 C37 C38 . . . 122.1(9) O3 C38 C37 . . . 116.0(8) O3 C38 C39 . . . 121.4(9) C37 C38 C39 . . . 122.6(8) C38 C39 C40 . . . 113.9(8) N5 C40 C35 . . . 106.2(8) N5 C40 C39 . . . 128.8(8) C35 C40 C39 . . . 125.0(9) N5 C41 C42 . . . 112.1(6) O3 C43 C44 . . . 111.8(8) C43 C44 C45 . . . 118.3(8) C43 C44 C49 . . . 123.3(9) C45 C44 C49 . . . 118.2(9) C44 C45 C46 . . . 122.5(9) C45 C46 C47 . . . 118.6(9) O4 C47 C46 . . . 124.2(9) O4 C47 C48 . . . 116.1(8) C46 C47 C48 . . . 119.7(9) C47 C48 C49 . . . 120.7(9) C44 C49 C48 . . . 120.4(9) O4 C50 C51 . . . 107.1(8) C50 C51 C52 . . . 111.7(8) C51 C52 C53 . . . 111.2(8) C52 C53 C54 . . . 112.8(8) C53 C54 C55 . . . 113.1(8) C54 C55 C56 . . . 114.2(8) C55 C56 C57 . . . 113.8(9) C56 C57 C58 . . . 113.1(9) C57 C58 C59 . . . 114.6(9) C58 C59 C60 . . . 113.4(9) C59 C60 C61 . . . 114.0(10) C102 C101 O101 . . . 112.8(8) C102 C101 O102 . . . 116.3(9) O101 C101 O102 . . . 130.9(10) C101 C102 F101 . . . 113.4(9) C101 C102 F102 . . . 114.9(9) C101 C102 F103 . . . 112.2(11) F101 C102 F102 . . . 105.8(11) F101 C102 F103 . . . 105.5(10) F102 C102 F103 . . . 104.1(9) Lu O101 C101 . . . 125.0(6) C101 O102 Lu . . 2_666 173.4(7) C202 C201 O201 . . . 115.8(8) C202 C201 O202 . . . 118.2(10) O201 C201 O202 . . . 125.9(7) C201 C202 F201 . . . 110.5(8) C201 C202 F202 . . . 114.6(11) C201 C202 F203 . . . 110.0(9) F201 C202 F202 . . . 105.7(9) F201 C202 F203 . . . 106.7(11) F202 C202 F203 . . . 109.0(9) Lu O201 C201 . . . 88.4(4) Lu O202 C201 . . . 90.7(6) C302 C301 O301 . . . 117.7(10) C302 C301 O302 . . . 116.3(8) O301 C301 O302 . . . 126.0(9) C301 C302 F301 . . . 111.7(7) C301 C302 F302 . . . 112.5(10) C301 C302 F303 . . . 113.4(10) F301 C302 F302 . . . 106.9(11) F301 C302 F303 . . . 103.8(10) F302 C302 F303 . . . 108.0(8) Lu O301 C301 . . . 88.2(6) Lu O302 C301 . . . 92.0(5) loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag N2 Lu N1 C1 . . . . 14.3(6) N2 Lu N1 C5 . . . . -174.5(7) N4 Lu N1 C1 . . . . -173.3(7) N4 Lu N1 C5 . . . . -2.1(6) O101 Lu N1 C1 . . . . 149.0(6) O101 Lu N1 C5 . . . . -39.8(7) O201 Lu N1 C1 . . . . -120.2(6) O201 Lu N1 C5 . . . . 51.0(7) O202 Lu N1 C1 . . . . -89.5(6) O202 Lu N1 C5 . . . . 81.7(6) O301 Lu N1 C1 . . . . 64.9(6) O301 Lu N1 C5 . . . . -123.8(6) O302 Lu N1 C1 . . . . 102.5(6) O302 Lu N1 C5 . . . . -86.3(6) O102 Lu N1 C1 2_666 . . . -31.7(7) O102 Lu N1 C5 2_666 . . . 139.5(6) N1 Lu N2 C6 . . . . -17.3(6) N1 Lu N2 C7 . . . . -179.0(8) N4 Lu N2 C6 . . . . -26.0(7) N4 Lu N2 C7 . . . . 172.2(7) O101 Lu N2 C6 . . . . -151.0(6) O101 Lu N2 C7 . . . . 47.2(8) O201 Lu N2 C6 . . . . 82.9(7) O201 Lu N2 C7 . . . . -78.9(8) O202 Lu N2 C6 . . . . 48.9(6) O202 Lu N2 C7 . . . . -112.9(7) O301 Lu N2 C6 . . . . -149.8(6) O301 Lu N2 C7 . . . . 48.4(7) O302 Lu N2 C6 . . . . -95.7(6) O302 Lu N2 C7 . . . . 102.6(7) O102 Lu N2 C6 2_666 . . . 124.0(6) O102 Lu N2 C7 2_666 . . . -37.8(7) N1 Lu N4 C34 . . . . -4.1(6) N1 Lu N4 C35 . . . . -177.5(8) N2 Lu N4 C34 . . . . 4.6(7) N2 Lu N4 C35 . . . . -168.8(7) O101 Lu N4 C34 . . . . 151.5(6) O101 Lu N4 C35 . . . . -21.9(7) O201 Lu N4 C34 . . . . -135.4(7) O201 Lu N4 C35 . . . . 51.3(7) O202 Lu N4 C34 . . . . -78.3(6) O202 Lu N4 C35 . . . . 108.4(7) O301 Lu N4 C34 . . . . 99.7(7) O301 Lu N4 C35 . . . . -73.7(7) O302 Lu N4 C34 . . . . 75.7(6) O302 Lu N4 C35 . . . . -97.7(7) O102 Lu N4 C34 2_666 . . . -117.0(6) O102 Lu N4 C35 2_666 . . . 69.6(9) N1 Lu O101 C101 . . . . -178.7(5) N2 Lu O101 C101 . . . . -73.8(6) N4 Lu O101 C101 . . . . 147.2(6) O201 Lu O101 C101 . . . . 72.5(6) O202 Lu O101 C101 . . . . 81.5(6) O301 Lu O101 C101 . . . . -75.0(6) O302 Lu O101 C101 . . . . -131.7(6) O102 Lu O101 C101 2_666 . . . 2.0(6) N1 Lu O201 C201 . . . . 37.0(6) N2 Lu O201 C201 . . . . -42.0(7) N4 Lu O201 C201 . . . . 86.4(6) O101 Lu O201 C201 . . . . 172.1(6) O202 Lu O201 C201 . . . . 1.1(5) O301 Lu O201 C201 . . . . -148.9(5) O302 Lu O201 C201 . . . . 135.9(6) O102 Lu O201 C201 2_666 . . . -83.0(6) N1 Lu O202 C201 . . . . -147.0(6) N2 Lu O202 C201 . . . . 152.6(6) N4 Lu O202 C201 . . . . -79.2(6) O101 Lu O202 C201 . . . . -11.5(6) O201 Lu O202 C201 . . . . -1.1(5) O301 Lu O202 C201 . . . . 104.8(7) O302 Lu O202 C201 . . . . -126.8(6) O102 Lu O202 C201 2_666 . . . 79.6(6) N1 Lu O301 C301 . . . . 49.5(6) N2 Lu O301 C301 . . . . 96.3(6) N4 Lu O301 C301 . . . . -27.5(6) O101 Lu O301 C301 . . . . -84.5(6) O201 Lu O301 C301 . . . . -124.6(5) O202 Lu O301 C301 . . . . 147.7(6) O302 Lu O301 C301 . . . . 2.2(5) O102 Lu O301 C301 2_666 . . . 172.4(6) N1 Lu O302 C301 . . . . -139.0(6) N2 Lu O302 C301 . . . . -74.6(6) N4 Lu O302 C301 . . . . 154.4(6) O101 Lu O302 C301 . . . . 71.3(6) O201 Lu O302 C301 . . . . 106.8(6) O202 Lu O302 C301 . . . . -158.6(5) O301 Lu O302 C301 . . . . -2.1(5) O102 Lu O302 C301 2_666 . . . -15.6(7) C15 O1 C10 C9 . . . . -168.9(7) C15 O1 C10 C11 . . . . 13.1(11) C10 O1 C15 C16 . . . . -179.4(7) C22 O2 C19 C18 . . . . 10.4(11) C22 O2 C19 C20 . . . . -171.9(7) C19 O2 C22 C23 . . . . -177.8(7) C43 O3 C38 C37 . . . . -172.0(8) C43 O3 C38 C39 . . . . 9.2(11) C38 O3 C43 C44 . . . . 174.9(7) C50 O4 C47 C46 . . . . 4.5(14) C50 O4 C47 C48 . . . . -177.2(9) C47 O4 C50 C51 . . . . 178.8(8) Lu N1 C1 C2 . . . . 172.5(7) Lu N1 C1 C6 . . . . -10.7(9) C5 N1 C1 C2 . . . . 1.1(11) C5 N1 C1 C6 . . . . 177.9(7) Lu N1 C5 C4 . . . . -171.5(6) Lu N1 C5 C34 . . . . 7.1(9) C1 N1 C5 C4 . . . . -.1(11) C1 N1 C5 C34 . . . . 178.5(7) Lu N2 C6 N3 . . . . -163.9(5) Lu N2 C6 C1 . . . . 19.5(9) C7 N2 C6 N3 . . . . 2.3(9) C7 N2 C6 C1 . . . . -174.4(7) Lu N2 C7 C8 . . . . -16.1(12) Lu N2 C7 C12 . . . . 162.3(5) C6 N2 C7 C8 . . . . -179.9(8) C6 N2 C7 C12 . . . . -1.5(8) C12 N3 C6 N2 . . . . -2.2(9) C12 N3 C6 C1 . . . . 174.1(8) C13 N3 C6 N2 . . . . 166.3(7) C13 N3 C6 C1 . . . . -17.4(13) C6 N3 C12 C7 . . . . 1.1(8) C6 N3 C12 C11 . . . . -178.6(8) C13 N3 C12 C7 . . . . -168.9(6) C13 N3 C12 C11 . . . . 11.4(12) C6 N3 C13 C14 . . . . 99.5(10) C12 N3 C13 C14 . . . . -93.4(10) Lu N4 C34 N5 . . . . -174.2(5) Lu N4 C34 C5 . . . . 9.8(10) C35 N4 C34 N5 . . . . .9(9) C35 N4 C34 C5 . . . . -175.1(8) Lu N4 C35 C36 . . . . -7.7(14) Lu N4 C35 C40 . . . . 173.1(6) C34 N4 C35 C36 . . . . 178.2(9) C34 N4 C35 C40 . . . . -1.0(9) C40 N5 C34 N4 . . . . -.5(9) C40 N5 C34 C5 . . . . 175.2(8) C41 N5 C34 N4 . . . . 173.9(8) C41 N5 C34 C5 . . . . -10.4(14) C34 N5 C40 C35 . . . . -.2(9) C34 N5 C40 C39 . . . . 179.4(9) C41 N5 C40 C35 . . . . -175.1(7) C41 N5 C40 C39 . . . . 4.4(13) C34 N5 C41 C42 . . . . 95.6(10) C40 N5 C41 C42 . . . . -90.9(10) N1 C1 C2 C3 . . . . -1.6(13) C6 C1 C2 C3 . . . . -177.9(9) N1 C1 C6 N2 . . . . -5.3(10) N1 C1 C6 N3 . . . . 178.6(8) C2 C1 C6 N2 . . . . 171.3(8) C2 C1 C6 N3 . . . . -4.9(14) C1 C2 C3 C4 . . . . 1.0(14) C2 C3 C4 C5 . . . . -.0(14) C3 C4 C5 N1 . . . . -.4(13) C3 C4 C5 C34 . . . . -178.9(8) N1 C5 C34 N4 . . . . -11.0(11) N1 C5 C34 N5 . . . . 173.6(7) C4 C5 C34 N4 . . . . 167.6(8) C4 C5 C34 N5 . . . . -7.8(13) N2 C7 C8 C9 . . . . 178.6(7) C12 C7 C8 C9 . . . . .4(11) N2 C7 C12 N3 . . . . .2(8) N2 C7 C12 C11 . . . . 180.0(7) C8 C7 C12 N3 . . . . 178.8(7) C8 C7 C12 C11 . . . . -1.4(11) C7 C8 C9 C10 . . . . .9(11) C8 C9 C10 O1 . . . . -179.3(7) C8 C9 C10 C11 . . . . -1.3(12) O1 C10 C11 C12 . . . . 178.1(7) C9 C10 C11 C12 . . . . .2(11) C10 C11 C12 N3 . . . . -179.2(8) C10 C11 C12 C7 . . . . 1.1(11) O1 C15 C16 C17 . . . . 165.9(7) O1 C15 C16 C21 . . . . -15.9(10) C15 C16 C17 C18 . . . . 178.5(8) C21 C16 C17 C18 . . . . .3(12) C15 C16 C21 C20 . . . . -178.2(7) C17 C16 C21 C20 . . . . -.1(11) C16 C17 C18 C19 . . . . -1.5(12) C17 C18 C19 O2 . . . . -179.9(7) C17 C18 C19 C20 . . . . 2.6(12) O2 C19 C20 C21 . . . . 179.8(7) C18 C19 C20 C21 . . . . -2.5(12) C19 C20 C21 C16 . . . . 1.2(12) O2 C22 C23 C24 . . . . -174.5(7) C22 C23 C24 C25 . . . . -175.2(8) C23 C24 C25 C26 . . . . -177.4(8) C24 C25 C26 C27 . . . . 178.4(8) C25 C26 C27 C28 . . . . 178.2(8) C26 C27 C28 C29 . . . . 178.1(8) C27 C28 C29 C30 . . . . 179.6(8) C28 C29 C30 C31 . . . . 179.6(8) C29 C30 C31 C32 . . . . 177.8(8) C30 C31 C32 C33 . . . . -177.3(8) N4 C35 C36 C37 . . . . 179.1(9) C40 C35 C36 C37 . . . . -1.7(12) N4 C35 C40 N5 . . . . .7(9) N4 C35 C40 C39 . . . . -178.8(8) C36 C35 C40 N5 . . . . -178.6(8) C36 C35 C40 C39 . . . . 1.8(13) C35 C36 C37 C38 . . . . 1.6(13) C36 C37 C38 O3 . . . . 179.8(8) C36 C37 C38 C39 . . . . -1.5(14) O3 C38 C39 C40 . . . . 180.0(8) C37 C38 C39 C40 . . . . 1.3(13) C38 C39 C40 N5 . . . . 179.0(8) C38 C39 C40 C35 . . . . -1.5(13) O3 C43 C44 C45 . . . . 170.3(8) O3 C43 C44 C49 . . . . -13.7(13) C43 C44 C45 C46 . . . . 175.7(9) C49 C44 C45 C46 . . . . -.5(15) C43 C44 C49 C48 . . . . -175.0(9) C45 C44 C49 C48 . . . . 1.0(15) C44 C45 C46 C47 . . . . -.1(16) C45 C46 C47 O4 . . . . 178.5(9) C45 C46 C47 C48 . . . . .3(15) O4 C47 C48 C49 . . . . -178.1(9) C46 C47 C48 C49 . . . . .2(15) C47 C48 C49 C44 . . . . -.9(15) O4 C50 C51 C52 . . . . -177.8(8) C50 C51 C52 C53 . . . . 177.7(8) C51 C52 C53 C54 . . . . -177.7(8) C52 C53 C54 C55 . . . . -177.4(8) C53 C54 C55 C56 . . . . 177.0(8) C54 C55 C56 C57 . . . . -172.3(8) C55 C56 C57 C58 . . . . -176.0(8) C56 C57 C58 C59 . . . . 179.3(8) C57 C58 C59 C60 . . . . 179.5(8) C58 C59 C60 C61 . . . . -177.7(9) O101 C101 C102 F101 . . . . -66.0(12) O101 C101 C102 F102 . . . . 172.2(8) O101 C101 C102 F103 . . . . 53.5(9) O102 C101 C102 F101 . . . . 111.5(10) O102 C101 C102 F102 . . . . -10.3(12) O102 C101 C102 F103 . . . . -129.0(8) C102 C101 O101 Lu . . . . 169.1(5) O102 C101 O101 Lu . . . . -8.0(12) C102 C101 O102 Lu . . . 2_666 -30(5) O101 C101 O102 Lu . . . 2_666 147(4) O201 C201 C202 F201 . . . . 128.0(10) O201 C201 C202 F202 . . . . 8.8(14) O201 C201 C202 F203 . . . . -114.4(11) O202 C201 C202 F201 . . . . -54.4(13) O202 C201 C202 F202 . . . . -173.7(9) O202 C201 C202 F203 . . . . 63.1(13) C202 C201 O201 Lu . . . . 175.2(8) O202 C201 O201 Lu . . . . -2.1(10) C202 C201 O202 Lu . . . . -175.1(8) O201 C201 O202 Lu . . . . 2.1(10) O301 C301 C302 F301 . . . . -81.0(12) O301 C301 C302 F302 . . . . 39.1(13) O301 C301 C302 F303 . . . . 162.2(9) O302 C301 C302 F301 . . . . 98.2(11) O302 C301 C302 F302 . . . . -141.6(9) O302 C301 C302 F303 . . . . -18.6(13) C302 C301 O301 Lu . . . . 175.1(8) O302 C301 O301 Lu . . . . -4.1(9) C302 C301 O302 Lu . . . . -174.9(8) O301 C301 O302 Lu . . . . 4.3(10) #===END