Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 186 loop_ _publ_author_name _publ_author_address 'Martine Cantuel' ; Department of Inorganic, Analytical and Applied Chemistry University of Geneva 30, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; 'Gerald Bernardinelli' ; Laboratory of X-ray Crystallography University of Geneva 24, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; 'Daniel Imbert' ; Swiss Federal Institute of Technology Lausanne Department of Chemistry ICMA-BCH 1402 CH - 1015 Lausanne Switzerland ; 'Jean-Claude G. Bunzli' ; Swiss Federal Institute of Technology Lausanne Department of Chemistry ICMA-BCH 1402 CH - 1015 Lausanne Switzerland ; 'Gerard Hopfgartner' ; F. Hoffmann - La Roche Ltd Pharmaceuticals Division PRNS 68/142 CH - 4070 Basle Switzerland ; 'Claude Piguet' ; Department of Inorganic, Analytical and Applied Chemistry University of Geneva 30, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; _publ_requested_journal 'J.Chem. Soc. Dalton Trans.' _publ_contact_author_name 'Prof Claude Piguet' _publ_contact_author_address ; Inorganic Chemistry University of Geneva 30 quai E. Ansermet 1211 Geneva 4 1211 Geneva 4 SWITZERLAND ; _publ_contact_author_email CLAUDE.PIGUET@CHIAM.UNIGE.CH _publ_contact_author_phone '41 (22) 702 62 02' _publ_contact_author_fax '41 (22) 702 61 08' _publ_section_title ; A kinetically inert optically active Cr^III^ partner in thermodynamically self-assembled heterodimetallic non-covalent d-f podates. ; data_TINE _database_code_CSD 176855 #---EuCr(C33H33N7O)3(CF3SO3)6(CH3CN)4 --------------- Compound 7 ----------- _audit_creation_date '2001-11-20' _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record '2001-12-28' _audit_conform_dict_name 'cif_core.dic' _audit_conform_dict_version '2.0.1' _chemical_formula_moiety ; Eu Cr (C33 H33 N7 O3)3 (C F3 S O)6 (C2 H3 N)4 ; _chemical_formula_sum 'Eu Cr C113 H111 N25 O21 F18 S6' _chemical_formula_weight 2893.6 _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 22.2803(9) _cell_length_b 22.9088(11) _cell_length_c 24.6170(11) _cell_angle_alpha 90.00000 _cell_angle_beta 92.216(5) _cell_angle_gamma 90.00000 _cell_volume 12555.5(10) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.531 _exptl_crystal_density_meas not_measured _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 7996 _cell_measurement_theta_min 3.2 _cell_measurement_theta_max 26 _cell_measurement_temperature 200 _exptl_absorpt_coefficient_mu .79 _exptl_crystal_description prism _exptl_crystal_size_max .37 _exptl_crystal_size_mid .32 _exptl_crystal_size_min .12 _exptl_crystal_colour colorless _diffrn_measurement_device_type 'Stoe Ipds' _diffrn_measurement_method \f _diffrn_detector_area_resol_mean 6 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'XRED; Stoe & Cie, 1999' _exptl_absorpt_correction_T_min .7810 _exptl_absorpt_correction_T_max .9361 _diffrn_reflns_number .104136+06 _reflns_number_total .243700+05 _reflns_number_gt .118580+05 _reflns_threshold_expression 'refl observed if Fo > 4.0 \s(Fo)' _diffrn_reflns_theta_max 25.99 _diffrn_reflns_av_R_equivalents .083 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .038 _refine_ls_wR_factor_ref .037 _refine_ls_goodness_of_fit_ref 1.13(1) _refine_ls_number_reflns .127610+05 _refine_ls_number_parameters 1707 _refine_ls_weighting_scheme calc _refine_ls_weighting_details '\w=1/[\s^2^(Fo)+0.0002(Fo^2^)]' _refine_ls_hydrogen_treatment ; Calculated excepted those of the methyl groups which have been refined with restraints on bond lengths and bond angles and blocked in the last cycles. ; _refine_ls_shift/su_max .766 _refine_diff_density_max .965 _refine_diff_density_min -.913 _refine_ls_extinction_method none _refine_ls_extinction_coef .00000 _refine_ls_abs_structure_details none _publ_section_exptl_refinement ; The methyl C(30b) and triflate i were disordered and refined on two sites with population parameters of 0.70/0.30 and 0.75/0.25 respectively. The disordered atomic sites displaying larger population parameters were refined with anistropic displacement parameters. ; _computing_data_collection 'EXPOSE (Stoe & Cie, 1999)' _computing_cell_refinement 'CELL (Stoe & Cie, 1999)' _computing_data_reduction 'XRED (Stoe & Cie, 1999)' _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 .002 .002 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 .008 .006 N Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .004 .003 F Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .014 .01 S Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .11 .124 Cr Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .284 .624 Eu Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 -.542 3.669 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 Eu .523168(13) .221334(12) .637341(11) .02722(13) 1.00000 Uani Cr .10534(4) .23696(3) .60158(3) .0269(5) 1.00000 Uani O1a .60254(16) .15064(15) .62591(14) .037(3) 1.00000 Uani N1a .04537(18) .21964(19) .66186(15) .032(3) 1.00000 Uani N2a .14977(17) .27233(17) .66653(15) .029(3) 1.00000 Uani N3a .1501(3) .29556(18) .75427(17) .039(3) 1.00000 Uani N4a .45234(19) .26139(17) .56007(16) .033(3) 1.00000 Uani N5a .4409(2) .29025(19) .47288(17) .038(3) 1.00000 Uani N6a .53179(19) .17692(17) .54079(17) .032(3) 1.00000 Uani N7a .6114(3) .05611(19) .59792(18) .040(3) 1.00000 Uani C1a -.0087(3) .1939(3) .6544(3) .039(4) 1.00000 Uani C2a -.0453(3) .1814(3) .6974(3) .045(4) 1.00000 Uani C3a -.0228(4) .1928(3) .7491(3) .054(4) 1.00000 Uani C4a .0321(3) .2187(3) .7576(3) .050(4) 1.00000 Uani C5a .0658(3) .2327(3) .7134(2) .035(3) 1.00000 Uani C6a .1226(3) .26488(19) .7136(2) .033(3) 1.00000 Uani C7a .1966(3) .3121(2) .6765(3) .030(3) 1.00000 Uani C8a .2372(3) .3380(3) .6426(2) .033(3) 1.00000 Uani C9a .2747(3) .3814(2) .6639(3) .034(3) 1.00000 Uani C10a .2735(3) .3957(3) .7194(3) .041(4) 1.00000 Uani C11a .2349(3) .3685(3) .7545(3) .044(4) 1.00000 Uani C12a .1965(3) .3273(3) .7321(3) .036(3) 1.00000 Uani C13a .3144(3) .4165(3) .6280(3) .045(4) 1.00000 Uani C14a .3458(3) .3835(3) .5838(3) .035(3) 1.00000 Uani C15a .3814(3) .3359(3) .5977(3) .035(3) 1.00000 Uani C16a .4123(3) .3081(3) .5564(3) .032(3) 1.00000 Uani C17a .4060(3) .3269(3) .5031(3) .038(4) 1.00000 Uani C18a .3702(3) .3750(3) .4879(3) .046(4) 1.00000 Uani C19a .3412(3) .4022(3) .5296(3) .046(4) 1.00000 Uani C20a .4679(3) .2517(3) .5088(3) .032(3) 1.00000 Uani C21a .5101(3) .2046(2) .4959(3) .034(3) 1.00000 Uani C22a .5276(3) .1881(3) .4443(3) .046(4) 1.00000 Uani C23a .5697(3) .1451(3) .4399(3) .050(4) 1.00000 Uani C24a .5927(3) .1167(3) .4852(3) .041(4) 1.00000 Uani C25a .5717(3) .1334(3) .5354(3) .035(3) 1.00000 Uani C26a .5963(3) .1121(3) .5898(3) .035(4) 1.00000 Uani C27a .6424(3) .0392(3) .6495(3) .053(4) 1.00000 Uani C28a .7050(4) .0206(4) .6420(4) .084(6) 1.00000 Uani C29a .5902(4) .0074(3) .5632(3) .052(4) 1.00000 Uani C30a .5258(4) -.0072(3) .5704(3) .063(5) 1.00000 Uani C31a -.1059(4) .1539(3) .6855(3) .066(5) 1.00000 Uani C32a .1348(4) .2976(3) .8122(3) .057(4) 1.00000 Uani C33a .4470(4) .2955(3) .4132(3) .059(4) 1.00000 Uani O1b .59115(15) .27823(17) .58587(13) .038(2) 1.00000 Uani N1b .05207(19) .19362(17) .54327(16) .029(3) 1.00000 Uani N2b .13768(18) .15463(16) .61022(16) .029(3) 1.00000 Uani N3b .1303(2) .06040(16) .58817(17) .033(3) 1.00000 Uani N4b .44581(19) .26106(17) .70301(17) .032(3) 1.00000 Uani N5b .4177(2) .32802(18) .76413(17) .035(3) 1.00000 Uani N6b .52095(19) .33361(18) .65310(16) .032(3) 1.00000 Uani N7b .5976(3) .3573(3) .5326(2) .057(4) 1.00000 Uani C1b .0092(3) .2176(3) .51135(19) .031(3) 1.00000 Uani C2b -.0265(3) .1868(3) .4748(3) .040(4) 1.00000 Uani C3b -.0165(3) .1272(3) .4715(3) .047(4) 1.00000 Uani C4b .0277(3) .1011(3) .5045(3) .048(4) 1.00000 Uani C5b .0617(3) .1348(2) .5400(2) .030(3) 1.00000 Uani C6b .1086(3) .1151(2) .5782(2) .030(3) 1.00000 Uani C7b .1785(3) .1237(2) .6438(2) .029(3) 1.00000 Uani C8b .2188(3) .1423(2) .6852(2) .030(3) 1.00000 Uani C9b .2519(3) .0997(3) .7132(2) .032(3) 1.00000 Uani C10b .2446(3) .0404(3) .6988(3) .036(3) 1.00000 Uani C11b .2065(3) .0213(3) .6575(3) .038(4) 1.00000 Uani C12b .1732(3) .0644(3) .6299(3) .032(3) 1.00000 Uani C13b .2914(3) .1144(3) .7624(3) .036(3) 1.00000 Uani C14b .3218(3) .1741(3) .7628(2) .032(3) 1.00000 Uani C15b .3678(3) .1850(3) .7280(2) .032(3) 1.00000 Uani C16b .3978(3) .2384(2) .73236(19) .029(3) 1.00000 Uani C17b .3803(2) .2797(3) .77015(18) .031(3) 1.00000 Uani C18b .3344(3) .2697(3) .8052(2) .036(3) 1.00000 Uani C19b .3049(3) .2161(3) .8008(2) .037(3) 1.00000 Uani C20b .4549(3) .3143(3) .7235(3) .034(4) 1.00000 Uani C21b .4999(3) .3537(3) .6999(3) .035(3) 1.00000 Uani C22b .5198(3) .4070(3) .7224(3) .049(4) 1.00000 Uani C23b .5610(4) .4386(3) .6943(3) .061(5) 1.00000 Uani C24b .5819(3) .4188(3) .6456(3) .054(4) 1.00000 Uani C25b .5607(3) .3657(3) .6263(3) .039(4) 1.00000 Uani C26b .5843(3) .3326(3) .5779(3) .040(4) 1.00000 Uani C27b .6243(4) .3218(4) .4897(3) .068(5) 1.00000 Uani C28b .6920(5) .3246(5) .4915(4) .099(7) 1.00000 Uani C29b .5839(7) .4184(4) .5173(4) .118(9) 1.00000 Uani C30b .5332(8) .4276(6) .4893(9) .137(14) .70000 Uani C30b' .6080(12) .4593(11) .4958(10) .068(7) .30000 Uiso C31b -.0732(3) .2160(3) .4384(3) .051(4) 1.00000 Uani C32b .1100(3) .0052(3) .5626(3) .053(4) 1.00000 Uani C33b .4127(3) .3818(3) .7964(3) .043(4) 1.00000 Uani O1c .59420(16) .25084(15) .70682(14) .036(2) 1.00000 Uani N1c .07228(19) .32024(17) .58353(17) .031(3) 1.00000 Uani N2c .16256(19) .26233(16) .54417(17) .031(3) 1.00000 Uani N3c .1889(3) .32923(18) .48402(17) .036(3) 1.00000 Uani N4c .46062(19) .12692(18) .63636(17) .032(3) 1.00000 Uani N5c .4289(3) .04325(19) .67339(19) .039(3) 1.00000 Uani N6c .53669(19) .15222(18) .72193(16) .033(3) 1.00000 Uani N7c .6222(2) .25784(19) .79577(18) .040(3) 1.00000 Uani C1c .0269(3) .3465(3) .6082(3) .043(4) 1.00000 Uani C2c .0112(3) .4041(3) .5990(3) .052(4) 1.00000 Uani C3c .0449(4) .4358(3) .5624(3) .052(4) 1.00000 Uani C4c .0913(3) .4093(3) .5373(3) .041(4) 1.00000 Uani C5c .1044(3) .3512(2) .5476(2) .033(3) 1.00000 Uani C6c .1521(3) .3162(2) .5240(3) .033(3) 1.00000 Uani C7c .2086(3) .2386(2) .51470(19) .031(3) 1.00000 Uani C8c .2370(3) .1840(3) .5168(3) .033(3) 1.00000 Uani C9c .2805(3) .1727(3) .4795(3) .037(4) 1.00000 Uani C10c .2968(3) .2149(3) .4419(3) .042(4) 1.00000 Uani C11c .2702(3) .2697(3) .4398(2) .043(4) 1.00000 Uani C12c .2260(3) .2802(3) .47668(19) .035(3) 1.00000 Uani C13c .3102(3) .1128(3) .4780(3) .042(4) 1.00000 Uani C14c .3399(3) .0927(3) .5311(3) .038(4) 1.00000 Uani C15c .3856(3) .1258(3) .5560(3) .034(3) 1.00000 Uani C16c .4130(3) .1042(3) .6040(3) .032(3) 1.00000 Uani C17c .3935(3) .0522(3) .6265(3) .037(4) 1.00000 Uani C18c .3480(3) .0181(3) .6023(3) .044(4) 1.00000 Uani C19c .3219(3) .0398(3) .5546(3) .042(4) 1.00000 Uani C20c .4690(3) .0890(3) .6768(3) .033(3) 1.00000 Uani C21c .5163(3) .0967(3) .7188(2) .034(3) 1.00000 Uani C22c .5431(3) .0519(3) .7499(3) .040(4) 1.00000 Uani C23c .5912(3) .0651(3) .7841(3) .043(4) 1.00000 Uani C24c .6122(3) .1218(3) .7885(3) .042(4) 1.00000 Uani C25c .5821(3) .1650(3) .7568(2) .035(3) 1.00000 Uani C26c .6006(3) .2279(3) .75290(19) .034(3) 1.00000 Uani C27c .6224(3) .2366(3) .8525(3) .045(4) 1.00000 Uani C28c .5979(4) .2800(4) .8916(3) .068(5) 1.00000 Uani C29c .6468(3) .3172(3) .7872(3) .051(4) 1.00000 Uani C30c .7120(4) .3219(4) .8054(4) .075(5) 1.00000 Uani C31c -.0405(4) .4313(3) .6282(4) .087(6) 1.00000 Uani C32c .1912(3) .3825(3) .4499(3) .051(4) 1.00000 Uani C33c .4191(3) -.0048(3) .7121(3) .048(4) 1.00000 Uani S1d .43895(8) .13374(7) .32145(7) .0532(10) 1.00000 Uani O1d .4050(3) .1312(3) .3692(3) .095(4) 1.00000 Uani O2d .4872(3) .1748(3) .3224(2) .089(4) 1.00000 Uani O3d .4544(4) .0786(3) .3001(3) .113(5) 1.00000 Uani C1d .3870(5) .1629(5) .2700(4) .088(7) 1.00000 Uani F1d .4135(3) .1723(3) .2236(3) .123(5) 1.00000 Uani F2d .3682(3) .2163(3) .2880(3) .143(5) 1.00000 Uani F3d .3410(3) .1320(4) .2620(3) .167(6) 1.00000 Uani S1e .24409(9) .51499(8) .39794(8) .0630(12) 1.00000 Uani O1e .2229(4) .5302(3) .4502(3) .099(5) 1.00000 Uani O2e .3054(3) .4970(3) .3983(3) .078(4) 1.00000 Uani O3e .2047(3) .4788(3) .3652(3) .087(4) 1.00000 Uani C1e .2437(4) .5833(4) .3617(4) .078(6) 1.00000 Uani F1e .2621(3) .5770(3) .3111(2) .103(4) 1.00000 Uani F2e .1900(3) .6085(3) .3577(3) .119(5) 1.00000 Uani F3e .2809(3) .6221(2) .3860(3) .119(5) 1.00000 Uani S1f .05631(10) .01980(10) .36715(9) .0770(14) 1.00000 Uani O1f .0529(4) -.0129(3) .3186(3) .132(6) 1.00000 Uani O2f .0351(3) -.0071(3) .4150(3) .106(5) 1.00000 Uani O3f .0396(3) .0799(3) .3611(3) .091(4) 1.00000 Uani C1f .1332(5) .0233(5) .3814(5) .096(7) 1.00000 Uani F1f .1578(3) -.0307(3) .3911(3) .129(5) 1.00000 Uani F2f .1482(3) .0549(4) .4247(4) .150(6) 1.00000 Uani F3f .1644(3) .0468(4) .3426(4) .176(7) 1.00000 Uani S1g -.00214(7) .38717(6) .42361(6) .0402(8) 1.00000 Uani O1g .0483(3) .4154(3) .40150(19) .073(4) 1.00000 Uani O2g .0107(3) .33271(16) .44982(18) .064(3) 1.00000 Uani O3g -.0417(3) .42482(18) .45198(19) .065(3) 1.00000 Uani C1g -.0483(3) .3657(3) .3640(3) .046(4) 1.00000 Uani F1g -.10149(15) .34504(15) .37863(14) .056(3) 1.00000 Uani F2g -.06047(18) .41131(17) .33152(15) .070(3) 1.00000 Uani F3g -.02256(17) .32457(18) .33502(15) .067(3) 1.00000 Uani S1h .12426(10) .11533(10) .83952(9) .0757(13) 1.00000 Uani O1h .1644(4) .0847(4) .8748(3) .131(6) 1.00000 Uani O2h .0769(3) .1458(3) .86305(19) .080(4) 1.00000 Uani O3h .1541(4) .1524(3) .7993(4) .127(6) 1.00000 Uani C1h .0909(6) .0609(5) .7989(5) .110(8) 1.00000 Uani F1h .0610(4) .0220(4) .8299(5) .189(8) 1.00000 Uani F2h .0527(5) .0792(3) .7641(5) .276(10) 1.00000 Uani F3h .1307(4) .0267(3) .7762(3) .138(5) 1.00000 Uani S1i .26099(19) .35968(14) .92353(16) .0371(17) .75000 Uani O1i .2053(5) .3881(4) .9089(5) .052(5) .75000 Uani O2i .2579(4) .2973(4) .9194(4) .072(6) .75000 Uani O3i .3134(6) .3827(5) .8998(6) .044(5) .75000 Uani C1i .2713(5) .3727(4) .9962(4) .063(7) .75000 Uani F1i .3222(3) .3510(4) 1.0165(3) .097(5) .75000 Uani F2i .2723(4) .4306(3) 1.0060(3) .104(5) .75000 Uani F3i .2270(4) .3498(4) 1.0233(3) .105(5) .75000 Uani S1i' .2590(7) .3820(5) .9322(6) .051(6) .25000 Uani O1i' .2541(10) .4224(10) .9758(10) .082(7) .25000 Uiso O2i' .2110(17) .3881(15) .8947(13) .069(15) .25000 Uiso O3i' .317(2) .3896(16) .9098(16) .046(15) .25000 Uiso C1i' .2556(10) .3094(8) .9603(9) .094(11) .25000 Uiso F1i' .2989(10) .3021(9) .9984(9) .108(7) .25000 Uiso F2i' .2604(13) .2724(10) .9236(11) .105(11) .25000 Uiso F3i' .2022(11) .3023(10) .9835(10) .135(8) .25000 Uiso N1v .1083(4) .7279(4) .4140(4) .093(6) 1.00000 Uani C1v .1253(4) .6952(4) .4438(4) .075(6) 1.00000 Uani C2v .1467(4) .6535(5) .4849(4) .099(7) 1.00000 Uani N1w .1515(4) .4740(4) .6653(4) .097(6) 1.00000 Uani C1w .1704(5) .5025(4) .6318(4) .073(6) 1.00000 Uani C2w .1932(4) .5397(4) .5891(4) .083(6) 1.00000 Uani N1x .3303(5) .3586(4) .3416(4) .135(8) 1.00000 Uani C1x .3222(5) .3942(5) .3110(4) .111(8) 1.00000 Uani C2x .3041(5) .4402(4) .2718(4) .099(7) 1.00000 Uani N1y .2304(4) .3280(5) .2251(5) .140(8) 1.00000 Uani C1y .2324(4) .3005(4) .1872(5) .091(7) 1.00000 Uani C2y .2339(4) .2645(5) .1406(5) .102(7) 1.00000 Uani H1a -.02259 .18367 .61726 .05000 1.00000 Uiso H3a -.04653 .18199 .78047 .05000 1.00000 Uiso H4a .04734 .22751 .79459 .05000 1.00000 Uiso H8a .23937 .32575 .60444 .05000 1.00000 Uiso H10a .30082 .42586 .73393 .05000 1.00000 Uiso H11a .23490 .37858 .79318 .05000 1.00000 Uiso H131a .28923 .44652 .61011 .05000 1.00000 Uiso H132a .34527 .43503 .65135 .05000 1.00000 Uiso H15a .38478 .32220 .63542 .05000 1.00000 Uiso H18a .36570 .38836 .45023 .05000 1.00000 Uiso H19a .31650 .43641 .52086 .05000 1.00000 Uiso H22a .51001 .20756 .41210 .05000 1.00000 Uiso H23a .58376 .13457 .40386 .05000 1.00000 Uiso H24a .62282 .08580 .48233 .05000 1.00000 Uiso H271a .64289 .07297 .67412 .05000 1.00000 Uiso H272a .62035 .00714 .66579 .05000 1.00000 Uiso H281a .70462 -.01336 .61762 .05000 1.00000 Uiso H282a .72716 .05247 .62595 .05000 1.00000 Uiso H283a .72575 .00917 .67649 .05000 1.00000 Uiso H291a .59511 .01825 .52500 .05000 1.00000 Uiso H292a .61449 -.02722 .57181 .05000 1.00000 Uiso H301a .52080 -.01799 .60860 .05000 1.00000 Uiso H302a .50142 .02748 .56179 .05000 1.00000 Uiso H303a .51167 -.03944 .54731 .05000 1.00000 Uiso H311a -.11933 .16119 .64311 .05000 1.00000 Uiso H312a -.10265 .10764 .69304 .05000 1.00000 Uiso H313a -.13807 .17241 .71118 .05000 1.00000 Uiso H321a .16729 .32305 .83408 .05000 1.00000 Uiso H322a .09135 .31733 .81557 .05000 1.00000 Uiso H323a .13421 .25436 .82848 .05000 1.00000 Uiso H331a .41951 .33078 .39829 .05000 1.00000 Uiso H332a .49285 .30380 .40439 .05000 1.00000 Uiso H333a .43229 .25558 .39376 .05000 1.00000 Uiso H1b .00283 .25991 .51410 .05000 1.00000 Uiso H3b -.04065 .10343 .44566 .05000 1.00000 Uiso H4b .03480 .05880 .50225 .05000 1.00000 Uiso H8b .22381 .18367 .69405 .05000 1.00000 Uiso H10b .26807 .01129 .71956 .05000 1.00000 Uiso H11b .20292 -.02019 .64753 .05000 1.00000 Uiso H131b .26667 .11223 .79421 .05000 1.00000 Uiso H132b .32310 .08465 .76515 .05000 1.00000 Uiso H15b .37939 .15592 .70106 .05000 1.00000 Uiso H18b .32310 .29885 .83200 .05000 1.00000 Uiso H19b .27159 .20740 .82478 .05000 1.00000 Uiso H22b .50481 .42110 .75684 .05000 1.00000 Uiso H23b .57539 .47613 .70910 .05000 1.00000 Uiso H24b .61127 .44118 .62535 .05000 1.00000 Uiso H271b .61237 .28112 .49444 .05000 1.00000 Uiso H272b .60954 .33599 .45419 .05000 1.00000 Uiso H281b .70418 .36535 .48679 .05000 1.00000 Uiso H282b .70701 .31048 .52704 .05000 1.00000 Uiso H283b .70992 .30102 .46315 .05000 1.00000 Uiso H291b .58475 .44134 .55111 .05000 .70000 Uiso H292b .61800 .43203 .49529 .05000 .70000 Uiso H291b' .54798 .41504 .49496 .05000 .30000 Uiso H292b' .57605 .43607 .55250 .05000 .30000 Uiso H301b .52251 .39103 .46493 .05000 .70000 Uiso H302b .49811 .43448 .51949 .05000 .70000 Uiso H303b .53760 .46674 .46564 .05000 .70000 Uiso H301b' .65567 .45928 .50602 .05000 .30000 Uiso H302b' .60071 .45573 .45185 .05000 .30000 Uiso H303b' .58771 .49943 .50980 .05000 .30000 Uiso H311b -.08796 .25495 .45741 .05000 1.00000 Uiso H312b -.05418 .22664 .40056 .05000 1.00000 Uiso H313b -.11029 .18742 .43159 .05000 1.00000 Uiso H321b .13729 -.02977 .57829 .05000 1.00000 Uiso H322b .06407 -.00256 .57162 .05000 1.00000 Uiso H323b .11421 .00818 .51944 .05000 1.00000 Uiso H331b .37340 .37912 .82061 .05000 1.00000 Uiso H332b .45202 .38640 .82274 .05000 1.00000 Uiso H333b .40889 .41810 .77005 .05000 1.00000 Uiso H1c .00370 .32374 .63364 .05000 1.00000 Uiso H3c .03549 .47674 .55476 .05000 1.00000 Uiso H4c .11493 .43140 .51151 .05000 1.00000 Uiso H8c .22644 .15464 .54381 .05000 1.00000 Uiso H10c .32809 .20577 .41643 .05000 1.00000 Uiso H11c .28178 .29938 .41363 .05000 1.00000 Uiso H131c .27948 .08408 .46728 .05000 1.00000 Uiso H132c .34112 .11384 .45069 .05000 1.00000 Uiso H15c .39801 .16298 .54053 .05000 1.00000 Uiso H18c .33525 -.01892 .61793 .05000 1.00000 Uiso H19c .28963 .01747 .53613 .05000 1.00000 Uiso H22c .52759 .01202 .74732 .05000 1.00000 Uiso H23c .61091 .03399 .80550 .05000 1.00000 Uiso H24c .64683 .13180 .81244 .05000 1.00000 Uiso H271c .59754 .20126 .85361 .05000 1.00000 Uiso H272c .66363 .22722 .86429 .05000 1.00000 Uiso H281c .62279 .31510 .89054 .05000 1.00000 Uiso H282c .55670 .28914 .87986 .05000 1.00000 Uiso H283c .59811 .26576 .92919 .05000 1.00000 Uiso H291c .64261 .32686 .74856 .05000 1.00000 Uiso H292c .62353 .34515 .80821 .05000 1.00000 Uiso H301c .71659 .31220 .84419 .05000 1.00000 Uiso H302c .73567 .29391 .78454 .05000 1.00000 Uiso H303c .72865 .36108 .79987 .05000 1.00000 Uiso H311c -.06782 .39735 .64469 .05000 1.00000 Uiso H312c -.02363 .45854 .65998 .05000 1.00000 Uiso H313c -.06748 .45677 .59960 .05000 1.00000 Uiso H321c .22215 .37556 .41777 .05000 1.00000 Uiso H322c .14713 .39151 .43232 .05000 1.00000 Uiso H323c .20609 .41881 .47460 .05000 1.00000 Uiso H331c .37387 -.02079 .70648 .05000 1.00000 Uiso H332c .45015 -.03957 .70464 .05000 1.00000 Uiso H333c .42615 .01097 .75307 .05000 1.00000 Uiso H1v .17130 .61932 .46581 .05000 1.00000 Uiso H2v .10878 .63502 .50481 .05000 1.00000 Uiso H3v .17524 .67542 .51419 .05000 1.00000 Uiso H1w .16073 .57276 .57872 .05000 1.00000 Uiso H2w .23428 .55995 .60341 .05000 1.00000 Uiso H3w .20163 .51401 .55396 .05000 1.00000 Uiso H1x .27356 .47182 .29029 .05000 1.00000 Uiso H2x .34501 .46372 .25889 .05000 1.00000 Uiso H3x .28194 .42035 .23529 .05000 1.00000 Uiso H1y .18919 .24956 .13045 .05000 1.00000 Uiso H2y .26269 .22783 .14925 .05000 1.00000 Uiso H3y .25070 .28934 .10749 .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 Eu .02616(14) .02886(12) .02674(12) .00001(15) .00221(10) -.00023(14) Cr .0278(5) .0227(5) .0300(4) .0016(4) -.0007(4) -.0020(3) O1a .035(3) .042(3) .035(2) .0044(17) -.0012(17) -.0015(17) N1a .034(3) .029(2) .034(3) .002(3) .0024(18) .002(3) N2a .028(3) .026(3) .032(3) .0056(19) .0005(18) -.0026(19) N3a .044(3) .041(3) .031(3) -.000(3) .001(3) -.0076(19) N4a .033(3) .036(3) .029(3) .002(2) .002(2) -.0010(18) N5a .036(3) .042(3) .035(3) .001(3) -.001(3) .003(3) N6a .026(3) .033(3) .036(3) -.001(2) .005(2) .0017(19) N7a .040(3) .039(3) .040(3) .008(3) .007(3) -.002(3) C1a .032(4) .034(3) .051(4) -.003(3) .003(3) -.005(3) C2a .040(4) .038(4) .058(4) -.004(3) .015(4) .000(3) C3a .056(5) .052(4) .056(4) -.007(4) .026(4) -.002(3) C4a .057(5) .048(4) .044(4) -.001(4) .009(3) -.009(4) C5a .042(4) .031(3) .033(3) .004(3) .006(3) -.004(3) C6a .036(4) .028(3) .033(3) .005(3) -.002(3) -.004(3) C7a .027(3) .025(3) .037(3) .003(3) -.006(3) -.008(3) C8a .030(4) .030(3) .038(3) .005(3) -.003(3) -.005(3) C9a .026(3) .024(3) .051(4) .003(3) -.003(3) -.005(3) C10a .034(4) .033(3) .056(4) .004(3) -.011(3) -.012(3) C11a .040(4) .045(4) .047(4) .002(3) -.012(3) -.011(3) C12a .036(4) .037(3) .034(3) .004(3) -.005(3) -.003(3) C13a .039(4) .031(3) .064(4) .003(3) -.000(4) -.010(3) C14a .024(3) .029(3) .052(4) -.006(3) .000(3) -.004(3) C15a .030(4) .034(3) .041(3) -.002(3) -.004(3) -.000(3) C16a .028(4) .034(3) .035(3) -.004(3) -.004(3) -.001(3) C17a .037(4) .037(3) .038(4) -.002(3) -.006(3) .006(3) C18a .048(4) .049(4) .041(4) .004(3) -.005(3) .004(3) C19a .036(4) .037(4) .064(5) .002(3) -.009(4) .008(3) C20a .028(3) .035(3) .033(3) -.005(3) -.002(3) .001(3) C21a .030(3) .033(3) .038(3) -.005(3) .000(3) .001(3) C22a .055(5) .057(4) .025(3) .003(4) .002(3) .002(3) C23a .053(5) .062(4) .037(4) .003(4) .016(3) -.008(3) C24a .040(4) .045(4) .038(4) .005(3) .007(3) -.004(3) C25a .033(4) .036(3) .036(3) -.005(3) .004(3) -.001(3) C26a .025(4) .041(4) .039(4) .004(3) .009(3) -.003(3) C27a .054(5) .052(4) .052(4) .018(4) .011(4) .006(3) C28a .074(6) .107(7) .069(5) .048(5) -.008(5) -.008(5) C29a .064(5) .033(4) .060(4) .007(3) .009(4) -.002(3) C30a .076(6) .047(4) .068(5) -.008(4) .007(4) -.010(4) C31a .051(5) .068(5) .080(5) -.014(4) .017(4) -.005(4) C32a .065(5) .066(5) .041(4) -.013(4) .004(4) -.013(3) C33a .074(5) .069(5) .033(4) .020(4) .002(4) .012(3) O1b .039(3) .036(2) .0384(19) -.003(2) .0079(16) .0022(19) N1b .031(3) .027(3) .029(3) -.0043(19) .002(2) -.0000(18) N2b .031(3) .022(2) .033(3) .0009(18) .000(2) -.0044(18) N3b .040(3) .020(3) .040(3) .0012(19) -.000(3) -.0026(18) N4b .030(3) .031(3) .036(3) -.0002(19) -.001(2) -.0035(19) N5b .036(3) .037(3) .032(3) .000(3) .000(3) -.006(2) N6b .027(3) .035(3) .033(3) -.002(2) -.002(3) .0042(19) N7b .078(5) .050(4) .045(3) -.012(3) .013(3) .008(3) C1b .031(3) .030(3) .030(3) -.005(3) -.003(3) .002(3) C2b .039(4) .040(4) .040(4) -.011(3) -.001(3) .004(3) C3b .057(5) .037(4) .047(4) -.013(3) -.017(4) -.001(3) C4b .055(4) .032(3) .054(4) -.006(3) -.014(4) -.003(3) C5b .027(3) .027(3) .036(3) -.004(3) .001(3) -.000(3) C6b .035(4) .023(3) .032(3) -.002(3) .003(3) -.002(3) C7b .027(3) .025(3) .035(3) -.001(3) .006(3) .003(3) C8b .030(3) .027(3) .033(3) -.003(3) .004(3) .001(3) C9b .027(3) .035(3) .035(3) .000(3) .010(3) .007(3) C10b .037(4) .024(3) .049(4) .005(3) .006(3) .010(3) C11b .033(4) .028(3) .052(4) -.001(3) .002(3) .004(3) C12b .029(4) .031(3) .036(3) .002(3) .007(3) .001(3) C13b .029(4) .039(3) .039(3) .004(3) .004(3) .008(3) C14b .026(3) .039(3) .032(3) .001(3) -.002(3) .004(3) C15b .027(4) .035(3) .033(3) .005(3) -.000(3) -.001(3) C16b .024(3) .032(3) .030(3) -.000(3) -.002(3) .000(3) C17b .025(3) .037(3) .032(3) .007(3) -.000(3) -.003(3) C18b .033(3) .040(4) .035(3) .005(3) .004(3) -.007(3) C19b .029(3) .044(4) .037(3) .003(3) .004(3) .003(3) C20b .030(4) .037(4) .035(3) .002(3) -.001(3) -.001(3) C21b .031(4) .032(3) .041(4) .001(3) -.004(3) .002(3) C22b .041(4) .047(4) .060(4) -.006(3) .006(4) -.014(3) C23b .061(5) .043(4) .080(5) -.019(4) .018(4) -.018(4) C24b .056(5) .038(4) .070(5) -.009(3) .012(4) .002(4) C25b .033(4) .039(4) .045(4) -.001(3) -.001(3) .002(3) C26b .031(4) .049(4) .041(4) -.012(3) .006(3) .007(3) C27b .087(7) .076(5) .043(4) -.022(5) .025(4) .006(4) C28b .099(8) .114(7) .086(6) -.001(6) .023(6) -.011(6) C29b .210(14) .084(7) .062(6) -.002(8) .029(7) .030(5) C30b .102(12) .081(10) .23(2) .037(9) -.023(13) -.030(11) C31b .050(4) .041(4) .059(4) -.011(3) -.025(3) .007(3) C32b .056(5) .027(3) .073(5) -.003(3) -.014(4) -.008(3) C33b .036(4) .044(4) .049(4) -.002(3) .009(3) -.012(3) O1c .037(3) .0369(19) .033(2) -.0028(17) -.0057(17) .0055(16) N1c .028(3) .024(3) .042(3) .0014(19) -.004(3) -.0034(19) N2c .031(3) .026(3) .035(3) -.0021(18) .002(2) -.0022(17) N3c .039(3) .035(3) .036(3) -.009(3) .001(3) .007(2) N4c .031(3) .033(3) .034(3) .005(2) .001(2) -.003(2) N5c .038(3) .034(3) .045(3) .000(3) .011(3) .000(3) N6c .029(3) .039(3) .031(3) .005(2) .005(2) -.0023(19) N7c .038(3) .043(3) .037(3) -.006(3) -.004(3) .005(2) C1c .038(4) .030(3) .060(4) .006(3) .005(3) -.004(3) C2c .048(4) .034(4) .074(5) .013(3) -.006(4) -.013(4) C3c .066(5) .024(3) .064(5) .006(4) -.013(4) .001(3) C4c .044(4) .029(3) .049(4) -.006(3) -.007(3) .001(3) C5c .039(4) .025(3) .036(3) -.003(3) -.013(3) .002(3) C6c .037(4) .022(3) .038(3) -.004(3) -.009(3) -.005(3) C7c .027(3) .036(3) .029(3) -.005(3) -.003(3) -.003(3) C8c .028(4) .035(3) .035(3) -.003(3) -.001(3) -.006(3) C9c .024(4) .049(4) .039(4) -.004(3) -.004(3) -.011(3) C10c .030(3) .056(4) .039(3) -.007(3) .005(3) -.011(3) C11c .039(4) .058(4) .034(3) -.015(4) .000(3) .003(3) C12c .033(3) .039(3) .034(3) -.005(3) -.001(3) .000(3) C13c .028(4) .050(4) .049(4) .001(3) .003(3) -.022(3) C14c .027(4) .044(4) .042(4) .005(3) .006(3) -.013(3) C15c .026(3) .030(3) .045(4) .002(3) .006(3) -.010(3) C16c .024(3) .034(3) .039(3) .000(3) .009(3) -.010(3) C17c .036(4) .030(3) .044(4) .000(3) .008(3) -.008(3) C18c .039(4) .038(4) .054(4) -.013(3) .011(3) -.009(3) C19c .033(4) .043(4) .052(4) -.004(3) .007(3) -.016(3) C20c .033(4) .028(3) .038(3) .003(3) .007(3) -.005(3) C21c .032(4) .036(3) .034(3) .002(3) .013(3) -.004(3) C22c .040(4) .039(3) .041(4) .005(3) .010(3) .003(3) C23c .046(4) .046(4) .038(3) .013(3) .008(3) .010(3) C24c .036(4) .053(4) .037(3) .007(3) .004(3) .005(3) C25c .032(4) .040(3) .032(3) -.001(3) .005(3) .001(3) C26c .023(3) .046(4) .033(3) .001(3) -.001(3) .000(3) C27c .043(4) .060(4) .032(3) -.010(3) -.000(3) -.003(3) C28c .091(6) .070(5) .045(4) -.009(5) .011(4) .002(4) C29c .061(5) .049(4) .042(4) -.014(4) -.005(4) -.000(3) C30c .061(5) .077(5) .086(6) -.029(4) .000(5) .004(5) C31c .084(6) .039(4) .141(8) .021(4) .033(6) -.004(5) C32c .057(5) .045(4) .052(4) -.010(3) .005(4) .016(3) C33c .047(4) .035(4) .063(4) -.004(3) .013(4) .011(3) S1d .0568(11) .0479(9) .0553(10) -.0004(8) .0084(9) -.0050(8) O1d .115(5) .097(4) .077(4) .015(4) .054(4) .018(3) O2d .089(4) .114(5) .062(3) -.049(4) -.016(3) .019(3) O3d .141(6) .065(4) .134(6) .033(4) .038(5) -.016(4) C1d .067(7) .113(8) .085(7) -.018(6) .006(5) -.016(6) F1d .146(6) .159(5) .061(4) -.005(5) -.023(4) -.002(4) F2d .136(6) .131(5) .162(6) .067(5) .005(5) .008(5) F3d .078(4) .252(9) .169(7) -.042(5) -.029(5) -.040(6) S1e .0647(13) .0598(11) .0641(12) -.0129(9) -.0025(10) .0128(9) O1e .148(6) .091(4) .062(4) .004(4) .022(4) .002(3) O2e .057(4) .076(4) .100(4) -.004(3) -.007(3) .024(3) O3e .083(4) .093(4) .083(4) -.048(4) -.011(3) .007(3) C1e .072(6) .086(6) .077(6) .001(5) .009(5) .019(5) F1e .121(5) .104(4) .087(4) .019(3) .025(4) .038(3) F2e .094(4) .140(5) .124(5) .046(4) .015(4) .047(4) F3e .130(5) .068(3) .158(6) -.017(3) -.020(4) .009(4) S1f .0720(14) .0889(15) .0697(13) .0235(12) -.0030(11) .0164(11) O1f .182(8) .077(4) .131(6) .035(5) -.064(6) -.020(4) O2f .084(5) .107(5) .131(6) .005(4) .020(4) .038(4) O3f .092(5) .095(4) .084(4) .051(4) -.009(4) .007(3) C1f .083(7) .113(8) .091(7) .028(6) -.002(6) .030(6) F1f .087(4) .121(5) .179(6) .046(4) .012(4) .066(4) F2f .102(5) .163(6) .183(7) -.019(5) -.046(5) .024(6) F3f .118(6) .187(7) .229(8) .056(5) .080(6) .125(7) S1g .0420(9) .0351(8) .0430(8) -.0021(7) -.0038(7) .0047(6) O1g .051(3) .103(4) .063(3) -.032(3) -.006(3) .019(3) O2g .090(4) .035(3) .063(3) .000(3) -.033(3) .005(2) O3g .069(4) .054(3) .072(3) .006(3) .001(3) -.017(3) C1g .036(4) .053(4) .049(4) .004(3) .001(3) .011(3) F1g .042(3) .070(3) .055(3) -.0085(18) -.0037(17) .0027(17) F2g .069(3) .081(3) .060(3) -.004(3) -.014(2) .031(3) F3g .055(3) .091(3) .054(3) .009(3) -.0004(19) -.024(3) S1h .0612(13) .0973(15) .0686(12) .0232(12) .0011(11) -.0112(11) O1h .109(6) .157(6) .124(6) .058(5) -.039(5) -.021(5) O2h .083(4) .100(4) .058(3) .032(4) .013(3) -.005(3) O3h .117(6) .106(5) .162(7) .011(5) .070(5) .007(5) C1h .101(8) .089(7) .138(9) .045(7) -.014(8) -.028(7) F1h .110(6) .135(6) .323(12) -.054(5) .020(7) .032(7) F2h .339(12) .122(6) .347(13) .118(7) -.267(12) -.117(7) F3h .189(7) .099(4) .129(5) .037(5) .019(5) -.014(4) S1i .0391(15) .036(2) .0360(16) .0011(16) .0043(12) -.0024(14) O1i .040(5) .066(6) .049(5) .013(3) .008(5) .010(4) O2i .096(7) .033(4) .089(6) -.006(4) .031(5) -.004(4) O3i .041(5) .038(5) .055(6) -.006(3) .013(4) -.007(4) C1i .068(7) .072(7) .049(6) .021(6) .001(6) -.005(5) F1i .079(5) .154(6) .056(4) .050(5) -.019(3) -.004(4) F2i .145(7) .099(5) .066(4) .031(5) -.020(5) -.041(4) F3i .093(5) .173(7) .051(4) .024(5) .031(4) .026(4) S1i' .057(6) .049(8) .048(6) .001(6) -.000(5) -.014(5) N1v .092(6) .083(5) .103(6) .007(5) -.001(5) .017(5) C1v .058(6) .076(6) .093(6) .010(5) .012(5) .007(5) C2v .076(7) .116(7) .107(7) .028(6) .034(6) .029(6) N1w .103(7) .098(6) .089(6) .044(5) -.012(5) -.018(5) C1w .080(7) .070(6) .068(6) .035(5) -.021(5) -.026(5) C2w .065(6) .098(6) .086(6) .027(5) -.001(5) -.009(5) N1x .210(11) .119(7) .073(6) .041(7) -.015(6) .036(5) C1x .137(10) .132(9) .064(6) .040(8) .009(6) -.018(6) C2x .150(10) .079(6) .070(6) -.004(6) .013(6) -.002(5) N1y .085(7) .164(9) .175(10) -.033(6) .048(7) -.077(8) C1y .048(6) .082(6) .144(9) -.012(5) .026(6) -.024(6) C2y .072(6) .108(8) .128(8) .003(6) .012(6) -.018(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Eu O1a . . 2.422(4) . Eu N4a . . 2.592(4) . Eu N6a . . 2.599(4) . Eu O1b . . 2.397(4) . Eu N4b . . 2.575(5) . Eu N6b . . 2.602(4) . Eu O1c . . 2.383(4) . Eu N4c . . 2.573(4) . Eu N6c . . 2.624(5) . Cr N1a . . 2.073(4) . Cr N2a . . 2.018(4) . Cr N1b . . 2.079(4) . Cr N2b . . 2.027(4) . Cr N1c . . 2.087(4) . Cr N2c . . 2.025(5) . O1a C26a . . 1.256(7) . N1a C1a . . 1.348(7) . N1a C5a . . 1.365(6) . N2a C6a . . 1.340(7) . N2a C7a . . 1.400(7) . N3a C6a . . 1.350(7) . N3a C12a . . 1.393(7) . N3a C32a . . 1.481(8) . N4a C16a . . 1.395(7) . N4a C20a . . 1.341(7) . N5a C17a . . 1.381(7) . N5a C20a . . 1.370(7) . N5a C33a . . 1.486(7) . N6a C21a . . 1.348(7) . N6a C25a . . 1.346(7) . N7a C26a . . 1.340(7) . N7a C27a . . 1.473(8) . N7a C29a . . 1.473(8) . C1a C2a . . 1.391(9) . C1a H1a . . .981(6) . C2a C3a . . 1.375(9) . C2a C31a . . 1.508(9) . C3a C4a . . 1.370(10) . C3a H3a . . .985(7) . C4a C5a . . 1.384(8) . C4a H4a . . .979(6) . C5a C6a . . 1.463(8) . C7a C8a . . 1.390(8) . C7a C12a . . 1.411(8) . C8a C9a . . 1.386(7) . C8a H8a . . .982(5) . C9a C10a . . 1.406(8) . C9a C13a . . 1.508(8) . C10a C11a . . 1.389(9) . C10a H10a . . .979(6) . C11a C12a . . 1.376(8) . C11a H11a . . .980(6) . C13a C14a . . 1.520(8) . C13a H131a . . .980(6) . C13a H132a . . .976(6) . C14a C15a . . 1.382(7) . C14a C19a . . 1.400(9) . C15a C16a . . 1.401(8) . C15a H15a . . .982(6) . C16a C17a . . 1.384(8) . C17a C18a . . 1.403(8) . C18a C19a . . 1.383(9) . C18a H18a . . .977(6) . C19a H19a . . .977(6) . C20a C21a . . 1.474(7) . C21a C22a . . 1.395(8) . C22a C23a . . 1.368(9) . C22a H22a . . .978(6) . C23a C24a . . 1.374(8) . C23a H23a . . .983(6) . C24a C25a . . 1.391(8) . C24a H24a . . .980(6) . C25a C26a . . 1.509(8) . C27a C28a . . 1.477(11) . C27a H271a . . .983(6) . C27a H272a . . .977(7) . C28a H281a . . .982(9) . C28a H282a . . .974(9) . C28a H283a . . .987(8) . C29a C30a . . 1.491(11) . C29a H291a . . .982(7) . C29a H292a . . .980(6) . C30a H301a . . .982(7) . C30a H302a . . .980(7) . C30a H303a . . .978(7) . C31a H311a . . 1.087(8) . C31a H312a . . 1.077(7) . C31a H313a . . 1.063(8) . C32a H321a . . 1.059(7) . C32a H322a . . 1.074(7) . C32a H323a . . 1.069(7) . C33a H331a . . 1.071(7) . C33a H332a . . 1.069(7) . C33a H333a . . 1.077(7) . O1b C26b . . 1.269(7) . N1b C1b . . 1.332(7) . N1b C5b . . 1.367(6) . N2b C6b . . 1.349(6) . N2b C7b . . 1.398(6) . N3b C6b . . 1.361(6) . N3b C12b . . 1.380(7) . N3b C32b . . 1.475(7) . N4b C16b . . 1.412(7) . N4b C20b . . 1.333(7) . N5b C17b . . 1.397(7) . N5b C20b . . 1.360(7) . N5b C33b . . 1.471(7) . N6b C21b . . 1.341(7) . N6b C25b . . 1.342(7) . N7b C26b . . 1.297(8) . N7b C27b . . 1.475(9) . N7b C29b . . 1.479(11) . C1b C2b . . 1.374(8) . C1b H1b . . .982(6) . C2b C3b . . 1.385(8) . C2b C31b . . 1.504(8) . C3b C4b . . 1.388(9) . C3b H3b . . .983(6) . C4b C5b . . 1.373(8) . C4b H4b . . .984(6) . C5b C6b . . 1.451(7) . C7b C8b . . 1.397(7) . C7b C12b . . 1.406(7) . C8b C9b . . 1.389(7) . C8b H8b . . .979(5) . C9b C10b . . 1.410(7) . C9b C13b . . 1.509(7) . C10b C11b . . 1.371(8) . C10b H10b . . .979(5) . C11b C12b . . 1.395(8) . C11b H11b . . .984(5) . C13b C14b . . 1.527(7) . C13b H131b . . .976(6) . C13b H132b . . .981(6) . C14b C15b . . 1.384(7) . C14b C19b . . 1.404(8) . C15b C16b . . 1.397(7) . C15b H15b . . .981(5) . C16b C17b . . 1.392(7) . C17b C18b . . 1.384(7) . C18b C19b . . 1.394(8) . C18b H18b . . .977(5) . C19b H19b . . .986(5) . C20b C21b . . 1.483(8) . C21b C22b . . 1.406(8) . C22b C23b . . 1.376(10) . C22b H22b . . .978(7) . C23b C24b . . 1.381(10) . C23b H23b . . .983(7) . C24b C25b . . 1.383(8) . C24b H24b . . .982(7) . C25b C26b . . 1.523(8) . C27b C28b . . 1.508(13) . C27b H271b . . .978(8) . C27b H272b . . .977(7) . C28b H281b . . .980(10) . C28b H282b . . .979(9) . C28b H283b . . .980(10) . C29b C30b . . 1.32(3) . C29b H291b . . .983(9) . C29b H292b . . .999(13) . C29b C30b' . . 1.21(3) . C29b H291b' . . .957(13) . C29b H292b' . . .978(9) . C30b H301b . . 1.052(17) . C30b H302b . . 1.11(2) . C30b H303b . . 1.075(17) . C30b' H301b' . . 1.08(3) . C30b' H302b' . . 1.09(3) . C30b' H303b' . . 1.09(3) . C31b H311b . . 1.065(6) . C31b H312b . . 1.067(6) . C31b H313b . . 1.062(6) . C32b H321b . . 1.070(6) . C32b H322b . . 1.070(7) . C32b H323b . . 1.072(7) . C33b H331b . . 1.081(6) . C33b H332b . . 1.075(6) . C33b H333b . . 1.056(6) . O1c C26c . . 1.253(6) . N1c C1c . . 1.342(8) . N1c C5c . . 1.359(7) . N2c C6c . . 1.347(6) . N2c C7c . . 1.390(7) . N3c C6c . . 1.338(7) . N3c C12c . . 1.410(7) . N3c C32c . . 1.483(7) . N4c C16c . . 1.402(7) . N4c C20c . . 1.330(7) . N5c C17c . . 1.388(7) . N5c C20c . . 1.378(7) . N5c C33c . . 1.478(8) . N6c C21c . . 1.351(7) . N6c C25c . . 1.333(7) . N7c C26c . . 1.333(7) . N7c C27c . . 1.478(7) . N7c C29c . . 1.486(8) . C1c C2c . . 1.381(8) . C1c H1c . . .979(6) . C2c C3c . . 1.397(9) . C2c C31c . . 1.517(11) . C3c C4c . . 1.366(9) . C3c H3c . . .978(6) . C4c C5c . . 1.384(7) . C4c H4c . . .980(6) . C5c C6c . . 1.469(8) . C7c C8c . . 1.403(7) . C7c C12c . . 1.401(7) . C8c C9c . . 1.384(8) . C8c H8c . . .980(5) . C9c C10c . . 1.397(8) . C9c C13c . . 1.526(8) . C10c C11c . . 1.389(9) . C10c H10c . . .978(6) . C11c C12c . . 1.384(8) . C11c H11c . . .979(6) . C13c C14c . . 1.514(8) . C13c H131c . . .979(6) . C13c H132c . . .981(6) . C14c C15c . . 1.391(8) . C14c C19c . . 1.410(8) . C15c C16c . . 1.399(7) . C15c H15c . . .978(5) . C16c C17c . . 1.390(8) . C17c C18c . . 1.395(8) . C18c C19c . . 1.382(9) . C18c H18c . . .978(6) . C19c H19c . . .979(6) . C20c C21c . . 1.457(7) . C21c C22c . . 1.400(8) . C22c C23c . . 1.372(8) . C22c H22c . . .978(6) . C23c C24c . . 1.383(8) . C23c H23c . . .980(6) . C24c C25c . . 1.413(8) . C24c H24c . . .979(6) . C25c C26c . . 1.503(8) . C27c C28c . . 1.502(9) . C27c H271c . . .982(6) . C27c H272c . . .977(6) . C28c H281c . . .979(8) . C28c H282c . . .974(8) . C28c H283c . . .980(7) . C29c C30c . . 1.507(10) . C29c H291c . . .979(6) . C29c H292c . . .983(7) . C30c H301c . . .981(8) . C30c H302c . . .987(8) . C30c H303c . . .983(8) . C31c H311c . . 1.076(8) . C31c H312c . . 1.057(9) . C31c H313c . . 1.079(9) . C32c H321c . . 1.080(7) . C32c H322c . . 1.078(7) . C32c H323c . . 1.076(6) . C33c H331c . . 1.077(7) . C33c H332c . . 1.074(6) . C33c H333c . . 1.078(7) . S1d O1d . . 1.425(6) . S1d O2d . . 1.427(6) . S1d O3d . . 1.415(6) . S1d C1d . . 1.810(10) . C1d F1d . . 1.322(12) . C1d F2d . . 1.373(12) . C1d F3d . . 1.256(12) . S1e O1e . . 1.431(6) . S1e O2e . . 1.427(6) . S1e O3e . . 1.432(6) . S1e C1e . . 1.800(9) . C1e F1e . . 1.334(10) . C1e F2e . . 1.329(11) . C1e F3e . . 1.341(11) . S1f O1f . . 1.409(8) . S1f O2f . . 1.424(7) . S1f O3f . . 1.433(6) . S1f C1f . . 1.737(10) . C1f F1f . . 1.369(12) . C1f F2f . . 1.322(13) . C1f F3f . . 1.318(13) . S1g O1g . . 1.422(5) . S1g O2g . . 1.428(5) . S1g O3g . . 1.435(5) . S1g C1g . . 1.826(6) . C1g F1g . . 1.338(7) . C1g F2g . . 1.337(7) . C1g F3g . . 1.327(7) . S1h O1h . . 1.409(8) . S1h O2h . . 1.408(6) . S1h O3h . . 1.482(8) . S1h C1h . . 1.746(12) . C1h F1h . . 1.364(15) . C1h F2h . . 1.257(15) . C1h F3h . . 1.322(13) . S1i O1i . . 1.435(11) . S1i O2i . . 1.434(8) . S1i O3i . . 1.426(13) . S1i C1i . . 1.819(9) . C1i F1i . . 1.319(11) . C1i F2i . . 1.347(11) . C1i F3i . . 1.322(11) . S1i' O1i' . . 1.43(3) . S1i' O2i' . . 1.39(4) . S1i' O3i' . . 1.43(5) . S1i' C1i' . . 1.80(3) . C1i' F1i' . . 1.33(3) . C1i' F2i' . . 1.24(4) . C1i' F3i' . . 1.35(4) . N1v C1v . . 1.105(12) . C1v C2v . . 1.458(13) . C2v H1v . . 1.076(10) . C2v H2v . . 1.079(10) . C2v H3v . . 1.067(10) . N1w C1w . . 1.144(13) . C1w C2w . . 1.460(13) . C2w H1w . . 1.072(9) . C2w H2w . . 1.073(9) . C2w H3w . . 1.069(9) . N1x C1x . . 1.119(14) . C1x C2x . . 1.475(14) . C2x H1x . . 1.105(10) . C2x H2x . . 1.114(11) . C2x H3x . . 1.107(9) . N1y C1y . . 1.130(16) . C1y C2y . . 1.413(15) . C2y H1y . . 1.073(9) . C2y H2y . . 1.073(9) . C2y H3y . . 1.074(10) . 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 O1a Eu N4a . . . 125.31(13) . O1a Eu N6a . . . 63.39(12) . O1a Eu O1b . . . 79.81(12) . O1a Eu N4b . . . 144.96(13) . O1a Eu N6b . . . 134.14(13) . O1a Eu O1c . . . 78.78(12) . O1a Eu N4c . . . 80.47(13) . O1a Eu N6c . . . 68.09(13) . N4a Eu N6a . . . 62.09(13) . N4a Eu O1b . . . 78.39(13) . N4a Eu N4b . . . 86.11(14) . N4a Eu N6b . . . 75.22(13) . N4a Eu O1c . . . 142.65(12) . N4a Eu N4c . . . 88.66(13) . N4a Eu N6c . . . 147.56(14) . N6a Eu O1b . . . 70.06(12) . N6a Eu N4b . . . 141.95(13) . N6a Eu N6b . . . 121.72(13) . N6a Eu O1c . . . 134.18(13) . N6a Eu N4c . . . 73.83(13) . N6a Eu N6c . . . 118.63(13) . O1b Eu N4b . . . 126.27(13) . O1b Eu N6b . . . 63.73(13) . O1b Eu O1c . . . 79.02(12) . O1b Eu N4c . . . 143.64(13) . O1b Eu N6c . . . 133.79(13) . N4b Eu N6b . . . 62.60(13) . N4b Eu O1c . . . 83.75(13) . N4b Eu N4c . . . 85.84(13) . N4b Eu N6c . . . 76.94(13) . N6b Eu O1c . . . 68.19(12) . N6b Eu N4c . . . 144.99(13) . N6b Eu N6c . . . 118.71(13) . O1c Eu N4c . . . 126.14(12) . O1c Eu N6c . . . 63.18(12) . N4c Eu N6c . . . 62.98(13) . N1a Cr N2a . . . 79.61(16) . N1a Cr N1b . . . 92.08(16) . N1a Cr N2b . . . 89.03(17) . N1a Cr N1c . . . 95.48(17) . N1a Cr N2c . . . 174.35(16) . N2a Cr N1b . . . 171.26(16) . N2a Cr N2b . . . 97.41(16) . N2a Cr N1c . . . 87.70(16) . N2a Cr N2c . . . 97.76(16) . N1b Cr N2b . . . 79.59(15) . N1b Cr N1c . . . 95.87(16) . N1b Cr N2c . . . 90.76(16) . N2b Cr N1c . . . 173.73(17) . N2b Cr N2c . . . 96.28(16) . N1c Cr N2c . . . 79.37(17) . Eu O1a C26a . . . 119.4(4) . Cr N1a C1a . . . 125.7(4) . Cr N1a C5a . . . 115.0(4) . C1a N1a C5a . . . 119.2(5) . Cr N2a C6a . . . 114.2(4) . Cr N2a C7a . . . 137.8(4) . C6a N2a C7a . . . 106.8(4) . C6a N3a C12a . . . 107.7(5) . C6a N3a C32a . . . 128.0(5) . C12a N3a C32a . . . 124.3(5) . Eu N4a C16a . . . 133.6(4) . Eu N4a C20a . . . 117.5(4) . C16a N4a C20a . . . 104.7(4) . C17a N5a C20a . . . 106.6(5) . C17a N5a C33a . . . 123.9(5) . C20a N5a C33a . . . 129.4(5) . Eu N6a C21a . . . 121.9(4) . Eu N6a C25a . . . 116.9(4) . C21a N6a C25a . . . 119.0(5) . C26a N7a C27a . . . 119.2(5) . C26a N7a C29a . . . 124.4(5) . C27a N7a C29a . . . 115.5(5) . N1a C1a C2a . . . 122.2(5) . N1a C1a H1a . . . 118.7(6) . C2a C1a H1a . . . 119.1(6) . C1a C2a C3a . . . 117.5(6) . C1a C2a C31a . . . 119.0(6) . C3a C2a C31a . . . 123.4(6) . C2a C3a C4a . . . 121.1(6) . C2a C3a H3a . . . 119.4(7) . C4a C3a H3a . . . 119.5(7) . C3a C4a C5a . . . 119.2(6) . C3a C4a H4a . . . 120.5(6) . C5a C4a H4a . . . 120.3(6) . N1a C5a C4a . . . 120.6(5) . N1a C5a C6a . . . 111.8(5) . C4a C5a C6a . . . 127.5(5) . N2a C6a N3a . . . 111.6(5) . N2a C6a C5a . . . 118.7(5) . N3a C6a C5a . . . 129.2(5) . N2a C7a C8a . . . 132.1(5) . N2a C7a C12a . . . 107.6(5) . C8a C7a C12a . . . 120.2(5) . C7a C8a C9a . . . 118.3(5) . C7a C8a H8a . . . 120.6(5) . C9a C8a H8a . . . 121.1(5) . C8a C9a C10a . . . 120.2(5) . C8a C9a C13a . . . 121.2(5) . C10a C9a C13a . . . 118.5(5) . C9a C10a C11a . . . 122.3(5) . C9a C10a H10a . . . 119.0(6) . C11a C10a H10a . . . 118.7(6) . C10a C11a C12a . . . 116.7(6) . C10a C11a H11a . . . 121.5(6) . C12a C11a H11a . . . 121.8(6) . N3a C12a C7a . . . 106.3(5) . N3a C12a C11a . . . 131.4(5) . C7a C12a C11a . . . 122.2(5) . C9a C13a C14a . . . 116.8(5) . C9a C13a H131a . . . 107.4(5) . C9a C13a H132a . . . 107.7(6) . C14a C13a H131a . . . 107.4(6) . C14a C13a H132a . . . 107.7(5) . H131a C13a H132a . . . 109.8(6) . C13a C14a C15a . . . 119.4(5) . C13a C14a C19a . . . 120.7(5) . C15a C14a C19a . . . 119.8(5) . C14a C15a C16a . . . 118.2(5) . C14a C15a H15a . . . 120.6(5) . C16a C15a H15a . . . 121.2(5) . N4a C16a C15a . . . 129.3(5) . N4a C16a C17a . . . 109.9(5) . C15a C16a C17a . . . 120.8(5) . N5a C17a C16a . . . 106.5(5) . N5a C17a C18a . . . 131.3(5) . C16a C17a C18a . . . 122.2(5) . C17a C18a C19a . . . 115.7(6) . C17a C18a H18a . . . 122.4(6) . C19a C18a H18a . . . 121.9(6) . C14a C19a C18a . . . 123.4(5) . C14a C19a H19a . . . 118.4(6) . C18a C19a H19a . . . 118.2(6) . N4a C20a N5a . . . 112.2(5) . N4a C20a C21a . . . 120.9(5) . N5a C20a C21a . . . 126.9(5) . N6a C21a C20a . . . 112.3(5) . N6a C21a C22a . . . 121.0(5) . C20a C21a C22a . . . 126.7(5) . C21a C22a C23a . . . 118.9(5) . C21a C22a H22a . . . 119.8(6) . C23a C22a H22a . . . 121.2(6) . C22a C23a C24a . . . 120.9(6) . C22a C23a H23a . . . 119.5(6) . C24a C23a H23a . . . 119.6(6) . C23a C24a C25a . . . 117.5(6) . C23a C24a H24a . . . 121.2(6) . C25a C24a H24a . . . 121.2(6) . N6a C25a C24a . . . 122.5(5) . N6a C25a C26a . . . 111.7(5) . C24a C25a C26a . . . 125.2(5) . O1a C26a N7a . . . 123.2(5) . O1a C26a C25a . . . 115.3(5) . N7a C26a C25a . . . 121.5(5) . N7a C27a C28a . . . 112.4(6) . N7a C27a H271a . . . 108.5(6) . N7a C27a H272a . . . 109.1(6) . C28a C27a H271a . . . 108.4(6) . C28a C27a H272a . . . 109.1(6) . H271a C27a H272a . . . 109.4(6) . C27a C28a H281a . . . 108.6(7) . C27a C28a H282a . . . 109.4(7) . C27a C28a H283a . . . 112.5(7) . H281a C28a H282a . . . 109.8(8) . H281a C28a H283a . . . 107.9(8) . H282a C28a H283a . . . 108.6(8) . N7a C29a C30a . . . 112.9(6) . N7a C29a H291a . . . 108.6(5) . N7a C29a H292a . . . 108.9(6) . C30a C29a H291a . . . 108.4(6) . C30a C29a H292a . . . 108.6(6) . H291a C29a H292a . . . 109.4(6) . C29a C30a H301a . . . 108.4(7) . C29a C30a H302a . . . 108.6(6) . C29a C30a H303a . . . 112.9(7) . H301a C30a H302a . . . 109.3(7) . H301a C30a H303a . . . 108.7(7) . H302a C30a H303a . . . 108.9(7) . C2a C31a H311a . . . 109.4(6) . C2a C31a H312a . . . 108.9(6) . C2a C31a H313a . . . 109.6(6) . H311a C31a H312a . . . 109.4(7) . H311a C31a H313a . . . 110.0(6) . H312a C31a H313a . . . 109.4(7) . N3a C32a H321a . . . 109.2(6) . N3a C32a H322a . . . 109.2(5) . N3a C32a H323a . . . 109.7(5) . H321a C32a H322a . . . 109.3(6) . H321a C32a H323a . . . 109.8(6) . H322a C32a H323a . . . 109.7(6) . N5a C33a H331a . . . 109.1(5) . N5a C33a H332a . . . 109.8(5) . N5a C33a H333a . . . 109.5(5) . H331a C33a H332a . . . 109.5(6) . H331a C33a H333a . . . 109.2(6) . H332a C33a H333a . . . 109.8(6) . Eu O1b C26b . . . 122.7(4) . Cr N1b C1b . . . 126.0(4) . Cr N1b C5b . . . 115.1(4) . C1b N1b C5b . . . 118.9(5) . Cr N2b C6b . . . 113.8(3) . Cr N2b C7b . . . 138.9(3) . C6b N2b C7b . . . 107.0(4) . C6b N3b C12b . . . 107.7(4) . C6b N3b C32b . . . 127.7(5) . C12b N3b C32b . . . 124.5(5) . Eu N4b C16b . . . 136.9(3) . Eu N4b C20b . . . 117.8(4) . C16b N4b C20b . . . 104.4(5) . C17b N5b C20b . . . 106.1(4) . C17b N5b C33b . . . 123.3(5) . C20b N5b C33b . . . 130.5(5) . Eu N6b C21b . . . 118.4(4) . Eu N6b C25b . . . 116.8(4) . C21b N6b C25b . . . 119.6(5) . C26b N7b C27b . . . 119.2(6) . C26b N7b C29b . . . 125.4(7) . C27b N7b C29b . . . 115.2(6) . N1b C1b C2b . . . 123.9(5) . N1b C1b H1b . . . 118.0(5) . C2b C1b H1b . . . 118.1(5) . C1b C2b C3b . . . 117.0(5) . C1b C2b C31b . . . 122.1(5) . C3b C2b C31b . . . 120.9(5) . C2b C3b C4b . . . 120.2(6) . C2b C3b H3b . . . 119.9(6) . C4b C3b H3b . . . 119.9(6) . C3b C4b C5b . . . 119.5(5) . C3b C4b H4b . . . 120.2(6) . C5b C4b H4b . . . 120.3(6) . N1b C5b C4b . . . 120.5(5) . N1b C5b C6b . . . 112.3(4) . C4b C5b C6b . . . 127.1(5) . N2b C6b N3b . . . 110.8(5) . N2b C6b C5b . . . 119.1(4) . N3b C6b C5b . . . 130.1(5) . N2b C7b C8b . . . 131.5(5) . N2b C7b C12b . . . 107.4(4) . C8b C7b C12b . . . 121.1(5) . C7b C8b C9b . . . 117.5(5) . C7b C8b H8b . . . 121.4(5) . C9b C8b H8b . . . 121.1(5) . C8b C9b C10b . . . 119.9(5) . C8b C9b C13b . . . 121.6(5) . C10b C9b C13b . . . 118.3(5) . C9b C10b C11b . . . 123.7(5) . C9b C10b H10b . . . 118.1(5) . C11b C10b H10b . . . 118.2(5) . C10b C11b C12b . . . 115.9(5) . C10b C11b H11b . . . 122.3(5) . C12b C11b H11b . . . 121.7(6) . N3b C12b C7b . . . 107.1(5) . N3b C12b C11b . . . 131.0(5) . C7b C12b C11b . . . 121.8(5) . C9b C13b C14b . . . 116.7(5) . C9b C13b H131b . . . 107.6(5) . C9b C13b H132b . . . 107.2(5) . C14b C13b H131b . . . 107.7(5) . C14b C13b H132b . . . 107.7(5) . H131b C13b H132b . . . 109.8(5) . C13b C14b C15b . . . 119.7(5) . C13b C14b C19b . . . 119.2(5) . C15b C14b C19b . . . 120.9(5) . C14b C15b C16b . . . 118.3(5) . C14b C15b H15b . . . 121.1(5) . C16b C15b H15b . . . 120.7(5) . N4b C16b C15b . . . 130.7(5) . N4b C16b C17b . . . 109.3(4) . C15b C16b C17b . . . 120.0(5) . N5b C17b C16b . . . 106.5(4) . N5b C17b C18b . . . 130.9(5) . C16b C17b C18b . . . 122.6(5) . C17b C18b C19b . . . 117.0(5) . C17b C18b H18b . . . 121.6(5) . C19b C18b H18b . . . 121.4(5) . C14b C19b C18b . . . 121.2(5) . C14b C19b H19b . . . 119.2(6) . C18b C19b H19b . . . 119.7(5) . N4b C20b N5b . . . 113.7(5) . N4b C20b C21b . . . 120.1(5) . N5b C20b C21b . . . 126.1(5) . N6b C21b C20b . . . 113.2(5) . N6b C21b C22b . . . 121.4(5) . C20b C21b C22b . . . 125.5(5) . C21b C22b C23b . . . 117.8(6) . C21b C22b H22b . . . 121.1(6) . C23b C22b H22b . . . 121.2(6) . C22b C23b C24b . . . 121.2(6) . C22b C23b H23b . . . 119.3(7) . C24b C23b H23b . . . 119.5(7) . C23b C24b C25b . . . 117.6(6) . C23b C24b H24b . . . 121.6(6) . C25b C24b H24b . . . 120.8(7) . N6b C25b C24b . . . 122.5(6) . N6b C25b C26b . . . 111.5(5) . C24b C25b C26b . . . 125.6(6) . O1b C26b N7b . . . 122.1(6) . O1b C26b C25b . . . 114.3(5) . N7b C26b C25b . . . 123.7(6) . N7b C27b C28b . . . 112.7(7) . N7b C27b H271b . . . 108.7(7) . N7b C27b H272b . . . 109.0(7) . C28b C27b H271b . . . 108.3(8) . C28b C27b H272b . . . 108.3(7) . H271b C27b H272b . . . 109.8(7) . C27b C28b H281b . . . 108.5(9) . C27b C28b H282b . . . 108.6(9) . C27b C28b H283b . . . 113.0(8) . H281b C28b H282b . . . 109.5(9) . H281b C28b H283b . . . 108.5(10) . H282b C28b H283b . . . 108.6(10) . N7b C29b C30b . . . 116.6(10) . N7b C29b H291b . . . 107.1(8) . N7b C29b H292b . . . 106.2(10) . C30b C29b H291b . . . 110.2(14) . C30b C29b H292b . . . 108.6(12) . H291b C29b H292b . . . 107.6(11) . N7b C29b C30b' . . . 138.8(17) . N7b C29b H291b' . . . 103.2(9) . N7b C29b H292b' . . . 102.1(7) . C30b' C29b H291b' . . . 100.8(14) . C30b' C29b H292b' . . . 99.5(14) . H291b' C29b H292b' . . . 111.6(14) . C29b C30b H301b . . . 110.0(13) . C29b C30b H302b . . . 106.5(17) . C29b C30b H303b . . . 108.8(13) . H301b C30b H302b . . . 110.1(14) . H301b C30b H303b . . . 112(2) . H302b C30b H303b . . . 108.9(13) . C29b C30b' H301b' . . . 110(3) . C29b C30b' H302b' . . . 109(3) . C29b C30b' H303b' . . . 109(3) . H301b' C30b' H302b' . . . 110(3) . H301b' C30b' H303b' . . . 110(3) . H302b' C30b' H303b' . . . 109(3) . C2b C31b H311b . . . 109.3(5) . C2b C31b H312b . . . 109.3(5) . C2b C31b H313b . . . 109.7(5) . H311b C31b H312b . . . 109.4(6) . H311b C31b H313b . . . 109.6(5) . H312b C31b H313b . . . 109.6(5) . N3b C32b H321b . . . 109.1(5) . N3b C32b H322b . . . 109.5(5) . N3b C32b H323b . . . 109.4(5) . H321b C32b H322b . . . 109.6(5) . H321b C32b H323b . . . 109.6(6) . H322b C32b H323b . . . 109.8(6) . N5b C33b H331b . . . 109.3(5) . N5b C33b H332b . . . 109.4(5) . N5b C33b H333b . . . 109.6(5) . H331b C33b H332b . . . 109.3(5) . H331b C33b H333b . . . 109.5(5) . H332b C33b H333b . . . 109.7(5) . Eu O1c C26c . . . 125.4(4) . Cr N1c C1c . . . 125.5(4) . Cr N1c C5c . . . 115.2(4) . C1c N1c C5c . . . 119.0(5) . Cr N2c C6c . . . 114.5(4) . Cr N2c C7c . . . 138.6(4) . C6c N2c C7c . . . 106.6(4) . C6c N3c C12c . . . 107.2(4) . C6c N3c C32c . . . 129.5(5) . C12c N3c C32c . . . 123.2(5) . Eu N4c C16c . . . 135.6(4) . Eu N4c C20c . . . 118.8(4) . C16c N4c C20c . . . 105.4(4) . C17c N5c C20c . . . 106.6(5) . C17c N5c C33c . . . 123.6(5) . C20c N5c C33c . . . 129.7(5) . Eu N6c C21c . . . 119.6(4) . Eu N6c C25c . . . 116.1(4) . C21c N6c C25c . . . 119.2(5) . C26c N7c C27c . . . 124.5(5) . C26c N7c C29c . . . 119.0(5) . C27c N7c C29c . . . 116.5(5) . N1c C1c C2c . . . 123.0(6) . N1c C1c H1c . . . 118.4(5) . C2c C1c H1c . . . 118.6(6) . C1c C2c C3c . . . 117.6(6) . C1c C2c C31c . . . 120.4(6) . C3c C2c C31c . . . 122.0(6) . C2c C3c C4c . . . 119.8(6) . C2c C3c H3c . . . 120.3(7) . C4c C3c H3c . . . 119.9(7) . C3c C4c C5c . . . 120.1(6) . C3c C4c H4c . . . 119.9(6) . C5c C4c H4c . . . 120.0(6) . N1c C5c C4c . . . 120.6(5) . N1c C5c C6c . . . 112.3(4) . C4c C5c C6c . . . 127.2(5) . N2c C6c N3c . . . 111.9(5) . N2c C6c C5c . . . 118.2(5) . N3c C6c C5c . . . 129.9(5) . N2c C7c C8c . . . 132.0(5) . N2c C7c C12c . . . 108.2(5) . C8c C7c C12c . . . 119.8(5) . C7c C8c C9c . . . 117.8(5) . C7c C8c H8c . . . 121.2(5) . C9c C8c H8c . . . 121.0(5) . C8c C9c C10c . . . 121.2(5) . C8c C9c C13c . . . 119.9(5) . C10c C9c C13c . . . 118.8(5) . C9c C10c C11c . . . 121.8(5) . C9c C10c H10c . . . 119.1(6) . C11c C10c H10c . . . 119.1(6) . C10c C11c C12c . . . 116.6(5) . C10c C11c H11c . . . 121.8(6) . C12c C11c H11c . . . 121.6(6) . N3c C12c C7c . . . 106.1(5) . N3c C12c C11c . . . 131.1(5) . C7c C12c C11c . . . 122.7(5) . C9c C13c C14c . . . 115.4(5) . C9c C13c H131c . . . 108.2(5) . C9c C13c H132c . . . 108.2(5) . C14c C13c H131c . . . 107.9(5) . C14c C13c H132c . . . 107.7(5) . H131c C13c H132c . . . 109.5(6) . C13c C14c C15c . . . 120.2(5) . C13c C14c C19c . . . 119.6(5) . C15c C14c C19c . . . 120.2(5) . C14c C15c C16c . . . 117.9(5) . C14c C15c H15c . . . 121.1(5) . C16c C15c H15c . . . 121.0(5) . N4c C16c C15c . . . 130.2(5) . N4c C16c C17c . . . 109.4(5) . C15c C16c C17c . . . 120.4(5) . N5c C17c C16c . . . 106.4(5) . N5c C17c C18c . . . 130.7(5) . C16c C17c C18c . . . 122.9(5) . C17c C18c C19c . . . 115.9(5) . C17c C18c H18c . . . 122.3(6) . C19c C18c H18c . . . 121.8(6) . C14c C19c C18c . . . 122.7(6) . C14c C19c H19c . . . 118.3(6) . C18c C19c H19c . . . 119.0(6) . N4c C20c N5c . . . 112.2(5) . N4c C20c C21c . . . 121.9(5) . N5c C20c C21c . . . 125.9(5) . N6c C21c C20c . . . 112.8(5) . N6c C21c C22c . . . 121.6(5) . C20c C21c C22c . . . 125.3(5) . C21c C22c C23c . . . 118.7(5) . C21c C22c H22c . . . 120.5(6) . C23c C22c H22c . . . 120.8(6) . C22c C23c C24c . . . 120.6(5) . C22c C23c H23c . . . 119.5(6) . C24c C23c H23c . . . 119.9(6) . C23c C24c C25c . . . 117.5(5) . C23c C24c H24c . . . 121.5(6) . C25c C24c H24c . . . 121.0(6) . N6c C25c C24c . . . 122.3(5) . N6c C25c C26c . . . 111.8(5) . C24c C25c C26c . . . 125.5(5) . O1c C26c N7c . . . 121.7(5) . O1c C26c C25c . . . 116.0(5) . N7c C26c C25c . . . 122.3(5) . N7c C27c C28c . . . 113.6(5) . N7c C27c H271c . . . 108.5(5) . N7c C27c H272c . . . 108.8(5) . C28c C27c H271c . . . 107.9(6) . C28c C27c H272c . . . 108.4(5) . H271c C27c H272c . . . 109.6(6) . C27c C28c H281c . . . 107.8(6) . C27c C28c H282c . . . 108.3(6) . C27c C28c H283c . . . 113.4(7) . H281c C28c H282c . . . 110.1(7) . H281c C28c H283c . . . 108.4(7) . H282c C28c H283c . . . 108.9(7) . N7c C29c C30c . . . 112.4(5) . N7c C29c H291c . . . 108.7(5) . N7c C29c H292c . . . 108.4(6) . C30c C29c H291c . . . 109.2(6) . C30c C29c H292c . . . 108.7(6) . H291c C29c H292c . . . 109.4(6) . C29c C30c H301c . . . 109.6(7) . C29c C30c H302c . . . 109.1(7) . C29c C30c H303c . . . 112.8(7) . H301c C30c H302c . . . 108.8(7) . H301c C30c H303c . . . 108.5(7) . H302c C30c H303c . . . 108.0(8) . C2c C31c H311c . . . 109.4(6) . C2c C31c H312c . . . 109.7(7) . C2c C31c H313c . . . 109.0(8) . H311c C31c H312c . . . 109.8(9) . H311c C31c H313c . . . 109.2(8) . H312c C31c H313c . . . 109.7(6) . N3c C32c H321c . . . 109.4(5) . N3c C32c H322c . . . 109.5(5) . N3c C32c H323c . . . 109.4(5) . H321c C32c H322c . . . 109.4(6) . H321c C32c H323c . . . 109.6(6) . H322c C32c H323c . . . 109.5(6) . N5c C33c H331c . . . 109.3(5) . N5c C33c H332c . . . 109.3(6) . N5c C33c H333c . . . 109.5(5) . H331c C33c H332c . . . 109.4(5) . H331c C33c H333c . . . 109.6(6) . H332c C33c H333c . . . 109.7(6) . O1d S1d O2d . . . 115.9(4) . O1d S1d O3d . . . 114.5(4) . O1d S1d C1d . . . 104.3(4) . O2d S1d O3d . . . 113.6(4) . O2d S1d C1d . . . 103.2(4) . O3d S1d C1d . . . 103.1(5) . S1d C1d F1d . . . 111.7(7) . S1d C1d F2d . . . 107.3(7) . S1d C1d F3d . . . 113.5(8) . F1d C1d F2d . . . 106.5(8) . F1d C1d F3d . . . 110.2(9) . F2d C1d F3d . . . 107.2(8) . O1e S1e O2e . . . 114.4(4) . O1e S1e O3e . . . 115.6(4) . O1e S1e C1e . . . 103.8(4) . O2e S1e O3e . . . 113.7(4) . O2e S1e C1e . . . 103.9(4) . O3e S1e C1e . . . 103.4(4) . S1e C1e F1e . . . 111.9(6) . S1e C1e F2e . . . 113.8(7) . S1e C1e F3e . . . 111.5(6) . F1e C1e F2e . . . 106.6(7) . F1e C1e F3e . . . 106.2(7) . F2e C1e F3e . . . 106.4(7) . O1f S1f O2f . . . 117.5(4) . O1f S1f O3f . . . 114.6(4) . O1f S1f C1f . . . 102.4(5) . O2f S1f O3f . . . 114.1(4) . O2f S1f C1f . . . 102.1(5) . O3f S1f C1f . . . 103.1(5) . S1f C1f F1f . . . 112.3(7) . S1f C1f F2f . . . 113.8(7) . S1f C1f F3f . . . 114.6(8) . F1f C1f F2f . . . 105.5(8) . F1f C1f F3f . . . 106.0(8) . F2f C1f F3f . . . 103.8(9) . O1g S1g O2g . . . 115.0(3) . O1g S1g O3g . . . 115.0(3) . O1g S1g C1g . . . 104.1(3) . O2g S1g O3g . . . 114.9(3) . O2g S1g C1g . . . 103.0(3) . O3g S1g C1g . . . 102.4(3) . S1g C1g F1g . . . 110.9(4) . S1g C1g F2g . . . 111.4(4) . S1g C1g F3g . . . 112.5(4) . F1g C1g F2g . . . 106.0(5) . F1g C1g F3g . . . 107.4(5) . F2g C1g F3g . . . 108.3(5) . O1h S1h O2h . . . 117.4(4) . O1h S1h O3h . . . 114.0(5) . O1h S1h C1h . . . 104.1(5) . O2h S1h O3h . . . 110.7(4) . O2h S1h C1h . . . 106.3(5) . O3h S1h C1h . . . 102.6(5) . S1h C1h F1h . . . 110.7(9) . S1h C1h F2h . . . 114.4(8) . S1h C1h F3h . . . 112.8(8) . F1h C1h F2h . . . 105.4(10) . F1h C1h F3h . . . 101.5(8) . F2h C1h F3h . . . 111.0(11) . O1i S1i O2i . . . 113.3(6) . O1i S1i O3i . . . 116.4(7) . O1i S1i C1i . . . 104.3(6) . O2i S1i O3i . . . 112.2(7) . O2i S1i C1i . . . 103.7(5) . O3i S1i C1i . . . 105.5(7) . S1i C1i F1i . . . 112.6(7) . S1i C1i F2i . . . 109.8(6) . S1i C1i F3i . . . 111.3(6) . F1i C1i F2i . . . 107.1(8) . F1i C1i F3i . . . 107.8(7) . F2i C1i F3i . . . 108.0(8) . O1i' S1i' O2i' . . . 110.8(19) . O1i' S1i' O3i' . . . 108(2) . O1i' S1i' C1i' . . . 107.7(14) . O2i' S1i' O3i' . . . 114(3) . O2i' S1i' C1i' . . . 107.7(17) . O3i' S1i' C1i' . . . 108.2(18) . S1i' C1i' F1i' . . . 110.3(16) . S1i' C1i' F2i' . . . 110.1(18) . S1i' C1i' F3i' . . . 108.9(16) . F1i' C1i' F2i' . . . 110(3) . F1i' C1i' F3i' . . . 108(2) . F2i' C1i' F3i' . . . 109(3) . N1v C1v C2v . . . 177.4(10) . C1v C2v H1v . . . 109.3(8) . C1v C2v H2v . . . 109.5(8) . C1v C2v H3v . . . 109.4(8) . H1v C2v H2v . . . 109.4(9) . H1v C2v H3v . . . 109.6(8) . H2v C2v H3v . . . 109.6(9) . N1w C1w C2w . . . 178.6(10) . C1w C2w H1w . . . 109.5(8) . C1w C2w H2w . . . 109.4(8) . C1w C2w H3w . . . 109.7(8) . H1w C2w H2w . . . 109.4(8) . H1w C2w H3w . . . 109.5(8) . H2w C2w H3w . . . 109.3(8) . N1x C1x C2x . . . 173.4(12) . C1x C2x H1x . . . 110.8(8) . C1x C2x H2x . . . 109.1(9) . C1x C2x H3x . . . 109.9(8) . H1x C2x H2x . . . 109.0(8) . H1x C2x H3x . . . 109.9(9) . H2x C2x H3x . . . 108.2(8) . N1y C1y C2y . . . 178.0(11) . C1y C2y H1y . . . 108.9(8) . C1y C2y H2y . . . 109.2(9) . C1y C2y H3y . . . 109.0(9) . H1y C2y H2y . . . 109.9(8) . H1y C2y H3y . . . 109.8(9) . H2y C2y H3y . . . 110.0(9) . 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 C5a N1a C1a C2a . . . . 1.7(8) C1a N1a C5a C4a . . . . 1.2(8) C1a N1a C5a C6a . . . . -175.0(5) C7a N2a C6a N3a . . . . -2.4(6) C7a N2a C6a C5a . . . . 170.3(5) C6a N2a C7a C8a . . . . -176.1(6) C6a N2a C7a C12a . . . . .9(6) C12a N3a C6a N2a . . . . 2.9(6) C12a N3a C6a C5a . . . . -168.8(5) C32a N3a C6a N2a . . . . -178.2(5) C32a N3a C6a C5a . . . . 10.1(9) C6a N3a C12a C7a . . . . -2.2(6) C6a N3a C12a C11a . . . . 174.2(6) C32a N3a C12a C7a . . . . 178.9(5) C32a N3a C12a C11a . . . . -4.8(9) C20a N4a C16a C15a . . . . 179.1(6) C20a N4a C16a C17a . . . . -2.0(6) C16a N4a C20a N5a . . . . 1.2(6) C16a N4a C20a C21a . . . . -179.7(5) C20a N5a C17a C16a . . . . -1.3(6) C20a N5a C17a C18a . . . . 178.1(6) C33a N5a C17a C16a . . . . -179.8(5) C33a N5a C17a C18a . . . . -.5(10) C17a N5a C20a N4a . . . . .0(6) C17a N5a C20a C21a . . . . -179.1(5) C33a N5a C20a N4a . . . . 178.5(5) C33a N5a C20a C21a . . . . -.6(9) C25a N6a C21a C20a . . . . -179.0(5) C25a N6a C21a C22a . . . . 1.2(8) C21a N6a C25a C24a . . . . 1.6(8) C21a N6a C25a C26a . . . . 173.5(5) C27a N7a C26a O1a . . . . -6.1(8) C27a N7a C26a C25a . . . . 172.2(5) C29a N7a C26a O1a . . . . 162.4(6) C29a N7a C26a C25a . . . . -19.3(8) C26a N7a C27a C28a . . . . -112.3(7) C29a N7a C27a C28a . . . . 78.2(7) C26a N7a C29a C30a . . . . -72.7(7) C27a N7a C29a C30a . . . . 96.2(6) N1a C1a C2a C3a . . . . -4.1(8) N1a C1a C2a C31a . . . . 178.5(6) C1a C2a C3a C4a . . . . 3.8(9) C31a C2a C3a C4a . . . . -178.9(6) C2a C3a C4a C5a . . . . -1.2(10) C3a C4a C5a N1a . . . . -1.4(9) C3a C4a C5a C6a . . . . 174.2(6) N1a C5a C6a N2a . . . . -6.4(7) N1a C5a C6a N3a . . . . 164.7(5) C4a C5a C6a N2a . . . . 177.6(6) C4a C5a C6a N3a . . . . -11.2(9) N2a C7a C8a C9a . . . . 172.8(5) C12a C7a C8a C9a . . . . -3.9(8) N2a C7a C12a N3a . . . . .8(6) N2a C7a C12a C11a . . . . -176.0(5) C8a C7a C12a N3a . . . . 178.2(5) C8a C7a C12a C11a . . . . 1.5(8) C7a C8a C9a C10a . . . . 3.8(8) C7a C8a C9a C13a . . . . -172.4(5) C8a C9a C10a C11a . . . . -1.3(8) C13a C9a C10a C11a . . . . 175.0(5) C8a C9a C13a C14a . . . . -41.2(7) C10a C9a C13a C14a . . . . 142.6(5) C9a C10a C11a C12a . . . . -1.2(9) C10a C11a C12a N3a . . . . -174.7(6) C10a C11a C12a C7a . . . . 1.1(8) C9a C13a C14a C15a . . . . -55.2(7) C9a C13a C14a C19a . . . . 127.6(6) C13a C14a C15a C16a . . . . -176.9(5) C19a C14a C15a C16a . . . . .4(8) C13a C14a C19a C18a . . . . 178.1(6) C15a C14a C19a C18a . . . . .8(9) C14a C15a C16a N4a . . . . 177.1(5) C14a C15a C16a C17a . . . . -1.6(8) N4a C16a C17a N5a . . . . 2.0(6) N4a C16a C17a C18a . . . . -177.4(5) C15a C16a C17a N5a . . . . -179.0(5) C15a C16a C17a C18a . . . . 1.6(9) N5a C17a C18a C19a . . . . -179.6(6) C16a C17a C18a C19a . . . . -.3(9) C17a C18a C19a C14a . . . . -.9(9) N4a C20a C21a N6a . . . . -3.3(7) N4a C20a C21a C22a . . . . 176.6(6) N5a C20a C21a N6a . . . . 175.7(5) N5a C20a C21a C22a . . . . -4.4(9) N6a C21a C22a C23a . . . . -3.3(9) C20a C21a C22a C23a . . . . 176.9(6) C21a C22a C23a C24a . . . . 2.7(10) C22a C23a C24a C25a . . . . .0(9) C23a C24a C25a N6a . . . . -2.2(9) C23a C24a C25a C26a . . . . -173.0(6) N6a C25a C26a O1a . . . . -34.4(7) N6a C25a C26a N7a . . . . 147.1(5) C24a C25a C26a O1a . . . . 137.2(6) C24a C25a C26a N7a . . . . -41.2(8) C5b N1b C1b C2b . . . . -.0(8) C1b N1b C5b C4b . . . . -.1(8) C1b N1b C5b C6b . . . . -178.5(5) C7b N2b C6b N3b . . . . -2.1(6) C7b N2b C6b C5b . . . . 178.1(5) C6b N2b C7b C8b . . . . -178.3(6) C6b N2b C7b C12b . . . . .8(6) C12b N3b C6b N2b . . . . 2.6(6) C12b N3b C6b C5b . . . . -177.6(6) C32b N3b C6b N2b . . . . 178.9(5) C32b N3b C6b C5b . . . . -1.4(9) C6b N3b C12b C7b . . . . -2.0(6) C6b N3b C12b C11b . . . . 176.0(6) C32b N3b C12b C7b . . . . -178.4(5) C32b N3b C12b C11b . . . . -.3(9) C20b N4b C16b C15b . . . . 178.5(6) C20b N4b C16b C17b . . . . -.5(6) C16b N4b C20b N5b . . . . .9(6) C16b N4b C20b C21b . . . . -175.8(5) C20b N5b C17b C16b . . . . .5(6) C20b N5b C17b C18b . . . . 180.0(5) C33b N5b C17b C16b . . . . 178.9(5) C33b N5b C17b C18b . . . . -1.7(8) C17b N5b C20b N4b . . . . -.9(6) C17b N5b C20b C21b . . . . 175.5(5) C33b N5b C20b N4b . . . . -179.1(5) C33b N5b C20b C21b . . . . -2.6(9) C25b N6b C21b C20b . . . . 178.0(5) C25b N6b C21b C22b . . . . -1.8(8) C21b N6b C25b C24b . . . . 1.1(8) C21b N6b C25b C26b . . . . 173.6(5) C27b N7b C26b O1b . . . . -3.0(9) C27b N7b C26b C25b . . . . 175.6(6) C29b N7b C26b O1b . . . . 171.7(8) C29b N7b C26b C25b . . . . -9.6(11) C26b N7b C27b C28b . . . . -94.7(8) C29b N7b C27b C28b . . . . 90.0(9) C26b N7b C29b C30b . . . . -93.2(13) C27b N7b C29b C30b . . . . 81.7(15) N1b C1b C2b C3b . . . . -.1(8) N1b C1b C2b C31b . . . . -178.3(5) C1b C2b C3b C4b . . . . .3(9) C31b C2b C3b C4b . . . . 178.6(6) C2b C3b C4b C5b . . . . -.5(9) C3b C4b C5b N1b . . . . .4(9) C3b C4b C5b C6b . . . . 178.5(6) N1b C5b C6b N2b . . . . -1.9(7) N1b C5b C6b N3b . . . . 178.4(5) C4b C5b C6b N2b . . . . 179.9(6) C4b C5b C6b N3b . . . . .2(10) N2b C7b C8b C9b . . . . 176.9(5) C12b C7b C8b C9b . . . . -2.1(8) N2b C7b C12b N3b . . . . .8(6) N2b C7b C12b C11b . . . . -177.5(5) C8b C7b C12b N3b . . . . 180.0(5) C8b C7b C12b C11b . . . . 1.7(8) C7b C8b C9b C10b . . . . .9(8) C7b C8b C9b C13b . . . . -173.2(5) C8b C9b C10b C11b . . . . .7(9) C13b C9b C10b C11b . . . . 175.0(6) C8b C9b C13b C14b . . . . -33.3(7) C10b C9b C13b C14b . . . . 152.5(5) C9b C10b C11b C12b . . . . -1.1(9) C10b C11b C12b N3b . . . . -177.9(6) C10b C11b C12b C7b . . . . -.1(8) C9b C13b C14b C15b . . . . -70.7(7) C9b C13b C14b C19b . . . . 113.0(6) C13b C14b C15b C16b . . . . -175.0(5) C19b C14b C15b C16b . . . . 1.2(8) C13b C14b C19b C18b . . . . 175.3(5) C15b C14b C19b C18b . . . . -.9(8) C14b C15b C16b N4b . . . . 179.7(5) C14b C15b C16b C17b . . . . -1.4(7) N4b C16b C17b N5b . . . . -.0(6) N4b C16b C17b C18b . . . . -179.5(5) C15b C16b C17b N5b . . . . -179.1(5) C15b C16b C17b C18b . . . . 1.4(8) N5b C17b C18b C19b . . . . 179.6(5) C16b C17b C18b C19b . . . . -1.0(8) C17b C18b C19b C14b . . . . .7(8) N4b C20b C21b N6b . . . . 9.9(7) N4b C20b C21b C22b . . . . -170.3(6) N5b C20b C21b N6b . . . . -166.3(5) N5b C20b C21b C22b . . . . 13.4(9) N6b C21b C22b C23b . . . . 1.0(9) C20b C21b C22b C23b . . . . -178.7(6) C21b C22b C23b C24b . . . . .4(10) C22b C23b C24b C25b . . . . -1.0(10) C23b C24b C25b N6b . . . . .3(9) C23b C24b C25b C26b . . . . -171.1(6) N6b C25b C26b O1b . . . . -36.1(7) N6b C25b C26b N7b . . . . 145.2(6) C24b C25b C26b O1b . . . . 136.1(6) C24b C25b C26b N7b . . . . -42.6(9) C5c N1c C1c C2c . . . . -.2(9) C1c N1c C5c C4c . . . . 1.1(8) C1c N1c C5c C6c . . . . -179.6(5) C7c N2c C6c N3c . . . . -1.0(6) C7c N2c C6c C5c . . . . 179.4(5) C6c N2c C7c C8c . . . . -178.3(6) C6c N2c C7c C12c . . . . .8(6) C12c N3c C6c N2c . . . . .8(6) C12c N3c C6c C5c . . . . -179.6(5) C32c N3c C6c N2c . . . . 177.8(5) C32c N3c C6c C5c . . . . -2.7(9) C6c N3c C12c C7c . . . . -.3(6) C6c N3c C12c C11c . . . . 177.5(6) C32c N3c C12c C7c . . . . -177.5(5) C32c N3c C12c C11c . . . . .3(9) C20c N4c C16c C15c . . . . -179.5(6) C20c N4c C16c C17c . . . . .1(6) C16c N4c C20c N5c . . . . -1.1(6) C16c N4c C20c C21c . . . . 178.4(5) C20c N5c C17c C16c . . . . -1.5(6) C20c N5c C17c C18c . . . . 176.7(6) C33c N5c C17c C16c . . . . 174.4(5) C33c N5c C17c C18c . . . . -7.5(10) C17c N5c C20c N4c . . . . 1.6(6) C17c N5c C20c C21c . . . . -177.9(5) C33c N5c C20c N4c . . . . -173.9(5) C33c N5c C20c C21c . . . . 6.6(9) C25c N6c C21c C20c . . . . -176.8(5) C25c N6c C21c C22c . . . . -2.3(8) C21c N6c C25c C24c . . . . 3.8(8) C21c N6c C25c C26c . . . . 177.3(5) C27c N7c C26c O1c . . . . 170.4(5) C27c N7c C26c C25c . . . . -9.2(8) C29c N7c C26c O1c . . . . -8.4(8) C29c N7c C26c C25c . . . . 172.1(5) C26c N7c C27c C28c . . . . -130.7(6) C29c N7c C27c C28c . . . . 48.0(7) C26c N7c C29c C30c . . . . -119.7(6) C27c N7c C29c C30c . . . . 61.4(7) N1c C1c C2c C3c . . . . -.4(9) N1c C1c C2c C31c . . . . -179.9(6) C1c C2c C3c C4c . . . . .1(10) C31c C2c C3c C4c . . . . 179.6(7) C2c C3c C4c C5c . . . . .7(9) C3c C4c C5c N1c . . . . -1.3(9) C3c C4c C5c C6c . . . . 179.4(6) N1c C5c C6c N2c . . . . -7.4(7) N1c C5c C6c N3c . . . . 173.0(5) C4c C5c C6c N2c . . . . 171.9(5) C4c C5c C6c N3c . . . . -7.6(9) N2c C7c C8c C9c . . . . 177.0(5) C12c C7c C8c C9c . . . . -2.0(8) N2c C7c C12c N3c . . . . -.3(6) N2c C7c C12c C11c . . . . -178.3(5) C8c C7c C12c N3c . . . . 178.9(5) C8c C7c C12c C11c . . . . .9(8) C7c C8c C9c C10c . . . . 1.8(8) C7c C8c C9c C13c . . . . -176.6(5) C8c C9c C10c C11c . . . . -.5(8) C13c C9c C10c C11c . . . . 177.9(5) C8c C9c C13c C14c . . . . -56.1(7) C10c C9c C13c C14c . . . . 125.5(6) C9c C10c C11c C12c . . . . -.6(8) C10c C11c C12c N3c . . . . -177.0(5) C10c C11c C12c C7c . . . . .5(8) C9c C13c C14c C15c . . . . -58.7(7) C9c C13c C14c C19c . . . . 122.5(6) C13c C14c C15c C16c . . . . -177.8(5) C19c C14c C15c C16c . . . . 1.1(8) C13c C14c C19c C18c . . . . 178.5(6) C15c C14c C19c C18c . . . . -.4(9) C14c C15c C16c N4c . . . . 177.7(5) C14c C15c C16c C17c . . . . -1.9(8) N4c C16c C17c N5c . . . . .8(6) N4c C16c C17c C18c . . . . -177.5(5) C15c C16c C17c N5c . . . . -179.5(5) C15c C16c C17c C18c . . . . 2.2(9) N5c C17c C18c C19c . . . . -179.3(6) C16c C17c C18c C19c . . . . -1.4(9) C17c C18c C19c C14c . . . . .5(9) N4c C20c C21c N6c . . . . 19.2(7) N4c C20c C21c C22c . . . . -155.0(6) N5c C20c C21c N6c . . . . -161.3(5) N5c C20c C21c C22c . . . . 24.4(9) N6c C21c C22c C23c . . . . -.2(9) C20c C21c C22c C23c . . . . 173.6(6) C21c C22c C23c C24c . . . . 1.1(9) C22c C23c C24c C25c . . . . .3(9) C23c C24c C25c N6c . . . . -2.9(8) C23c C24c C25c C26c . . . . -175.4(5) N6c C25c C26c O1c . . . . -31.6(7) N6c C25c C26c N7c . . . . 148.0(5) C24c C25c C26c O1c . . . . 141.6(6) C24c C25c C26c N7c . . . . -38.8(8) O1d S1d C1d F1d . . . . 175.0(7) O1d S1d C1d F2d . . . . 58.6(7) O1d S1d C1d F3d . . . . -59.7(8) O2d S1d C1d F1d . . . . 53.4(8) O2d S1d C1d F2d . . . . -63.0(7) O2d S1d C1d F3d . . . . 178.7(7) O3d S1d C1d F1d . . . . -65.1(8) O3d S1d C1d F2d . . . . 178.5(7) O3d S1d C1d F3d . . . . 60.2(9) O1e S1e C1e F1e . . . . -179.6(6) O1e S1e C1e F2e . . . . -58.7(7) O1e S1e C1e F3e . . . . 61.7(7) O2e S1e C1e F1e . . . . 60.5(7) O2e S1e C1e F2e . . . . -178.7(6) O2e S1e C1e F3e . . . . -58.3(7) O3e S1e C1e F1e . . . . -58.5(7) O3e S1e C1e F2e . . . . 62.3(7) O3e S1e C1e F3e . . . . -177.3(6) O1f S1f C1f F1f . . . . -63.3(8) O1f S1f C1f F2f . . . . 176.9(8) O1f S1f C1f F3f . . . . 57.7(9) O2f S1f C1f F1f . . . . 58.7(8) O2f S1f C1f F2f . . . . -61.1(9) O2f S1f C1f F3f . . . . 179.7(8) O3f S1f C1f F1f . . . . 177.3(7) O3f S1f C1f F2f . . . . 57.6(9) O3f S1f C1f F3f . . . . -61.6(9) O1g S1g C1g F1g . . . . -172.1(4) O1g S1g C1g F2g . . . . -54.2(5) O1g S1g C1g F3g . . . . 67.7(5) O2g S1g C1g F1g . . . . 67.6(5) O2g S1g C1g F2g . . . . -174.5(4) O2g S1g C1g F3g . . . . -52.7(5) O3g S1g C1g F1g . . . . -52.0(5) O3g S1g C1g F2g . . . . 65.9(5) O3g S1g C1g F3g . . . . -172.2(4) O1h S1h C1h F1h . . . . 60.8(9) O1h S1h C1h F2h . . . . 179.6(10) O1h S1h C1h F3h . . . . -52.1(9) O2h S1h C1h F1h . . . . -63.8(8) O2h S1h C1h F2h . . . . 55.0(11) O2h S1h C1h F3h . . . . -176.8(7) O3h S1h C1h F1h . . . . 179.9(7) O3h S1h C1h F2h . . . . -61.3(11) O3h S1h C1h F3h . . . . 66.9(9) O1i S1i C1i F1i . . . . -177.8(7) O1i S1i C1i F2i . . . . -58.5(8) O1i S1i C1i F3i . . . . 61.0(8) O2i S1i C1i F1i . . . . 63.4(8) O2i S1i C1i F2i . . . . -177.3(7) O2i S1i C1i F3i . . . . -57.8(8) O3i S1i C1i F1i . . . . -54.7(9) O3i S1i C1i F2i . . . . 64.6(9) O3i S1i C1i F3i . . . . -175.9(8) #=END======================================================================== data_CANT _database_code_CSD 176856 #---LuCr(C33H33N7O)3(CF3SO3)6(CH3CN)4 --------------- Compound 8 ----------- _audit_creation_date '2001-03-05' _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record '2001-12-28' _audit_conform_dict_name 'cif_core.dic' _audit_conform_dict_version '2.0.1' #---------------------------------------------------------------------------- _chemical_formula_moiety ; Lu Cr (C33 H33 N7 O3)3 (C F3 S O)6 (C2 H3 N)4 ; _chemical_formula_sum 'Lu Cr C113 H111 N25 O21 F18 S6' _chemical_formula_weight 2916.6 _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 22.2939(13) _cell_length_b 22.9355(9) _cell_length_c 24.3903(15) _cell_angle_alpha 90.00000 _cell_angle_beta 92.258(7) _cell_angle_gamma 90.00000 _cell_volume 12461.6(12) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.555 _exptl_crystal_density_meas not_measured _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 7998 _cell_measurement_theta_min 4.2 _cell_measurement_theta_max 26 _cell_measurement_temperature 200 _exptl_absorpt_coefficient_mu 1.08 _exptl_crystal_description prism _exptl_crystal_size_max .29 _exptl_crystal_size_mid .27 _exptl_crystal_size_min .10 _exptl_crystal_colour yellow _diffrn_measurement_device_type 'Stoe Ipds' _diffrn_measurement_method \f _diffrn_detector_area_resol_mean 6 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'XRED; Stoe & Cie, 1999' _exptl_absorpt_correction_T_min .7403 _exptl_absorpt_correction_T_max .9058 _diffrn_reflns_number .132673+06 _reflns_number_total .242440+05 _reflns_number_gt .144160+05 _reflns_threshold_expression 'refl observed if Fo > 4.0 \s(Fo)' _diffrn_reflns_theta_max 26.02 _diffrn_reflns_av_R_equivalents .065 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .040 _refine_ls_wR_factor_ref .040 _refine_ls_goodness_of_fit_ref 1.69(1) _refine_ls_number_reflns .153180+05 _refine_ls_number_parameters 1666 _refine_ls_weighting_scheme calc _refine_ls_weighting_details '\w=1/[\s^2^(Fo)+0.0001(Fo^2^)]' _refine_ls_hydrogen_treatment ; Calculated excepted those of the methyl groups which have been refined with restraints on bond lengths and bond angles and blocked in the last cycles. ; _refine_ls_shift/su_max .002 _refine_diff_density_max 1.131 _refine_diff_density_min -.943 _refine_ls_extinction_method none _refine_ls_extinction_coef .00000 _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack 0 _computing_data_collection 'EXPOSE (Stoe & Cie, 1999)' _computing_cell_refinement 'CELL (Stoe & Cie, 1999)' _computing_data_reduction 'XRED (Stoe & Cie, 1999)' _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 .002 .002 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 .008 .006 N Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .004 .003 F Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .014 .01 S Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .11 .124 Cr Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .284 .624 Lu Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 -.988 5.858 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 .522595(9) .219228(10) .638395(9) .03087(10) 1.00000 Uani Cr .10357(4) .23613(4) .60386(3) .0312(5) 1.00000 Uani O1a .59983(15) .15044(17) .63060(14) .041(3) 1.00000 Uani N1a .04429(16) .2179(2) .66486(15) .036(3) 1.00000 Uani N2a .14870(16) .27018(18) .66975(15) .033(3) 1.00000 Uani N3a .14900(19) .2924(2) .75867(16) .042(3) 1.00000 Uani N4a .45257(18) .25926(18) .56409(15) .035(3) 1.00000 Uani N5a .44107(18) .2883(3) .47599(16) .042(3) 1.00000 Uani N6a .53175(17) .17522(18) .54468(16) .036(3) 1.00000 Uani N7a .6135(2) .0562(3) .60259(18) .049(3) 1.00000 Uani C1a -.0096(3) .1921(3) .6570(3) .042(3) 1.00000 Uani C2a -.0458(3) .1778(3) .7005(3) .050(4) 1.00000 Uani C3a -.0235(3) .1881(3) .7528(3) .055(4) 1.00000 Uani C4a .0320(3) .2144(3) .7620(3) .051(4) 1.00000 Uani C5a .0653(3) .2294(3) .71685(19) .038(3) 1.00000 Uani C6a .1218(3) .2620(3) .71714(19) .036(3) 1.00000 Uani C7a .1954(3) .3097(3) .6805(2) .034(3) 1.00000 Uani C8a .2365(3) .3360(3) .6460(2) .036(3) 1.00000 Uani C9a .2737(3) .3789(3) .6681(3) .039(3) 1.00000 Uani C10a .2722(3) .3934(3) .7245(3) .043(3) 1.00000 Uani C11a .2333(3) .3659(3) .7596(3) .045(4) 1.00000 Uani C12a .1951(3) .3244(3) .7363(2) .040(3) 1.00000 Uani C13a .3138(3) .4146(3) .6321(3) .046(4) 1.00000 Uani C14a .3455(3) .3812(3) .5879(3) .038(3) 1.00000 Uani C15a .3811(3) .3334(3) .6022(2) .037(3) 1.00000 Uani C16a .4126(3) .3059(3) .5608(3) .037(3) 1.00000 Uani C17a .4059(3) .3252(3) .5067(2) .039(3) 1.00000 Uani C18a .3704(3) .3724(3) .4912(3) .050(4) 1.00000 Uani C19a .3411(3) .4007(3) .5332(3) .046(4) 1.00000 Uani C20a .4679(3) .2501(3) .5121(2) .038(3) 1.00000 Uani C21a .5097(3) .2026(3) .4991(2) .038(3) 1.00000 Uani C22a .5266(3) .1860(3) .44658(19) .048(4) 1.00000 Uani C23a .5683(3) .1424(3) .4421(3) .053(4) 1.00000 Uani C24a .5921(3) .1145(3) .4882(3) .043(4) 1.00000 Uani C25a .5709(3) .1317(3) .5392(2) .038(3) 1.00000 Uani C26a .5959(3) .1114(3) .5940(3) .038(3) 1.00000 Uani C27a .6457(3) .0405(3) .6549(3) .064(5) 1.00000 Uani C28a .7097(4) .0242(5) .6463(3) .094(6) 1.00000 Uani C29a .5947(4) .0060(3) .5673(3) .061(4) 1.00000 Uani C30a .5300(4) -.0079(3) .5713(3) .070(5) 1.00000 Uani C31a -.1069(3) .1513(4) .6885(3) .071(5) 1.00000 Uani C32a .1339(3) .2943(3) .8170(3) .058(4) 1.00000 Uani C33a .4466(3) .2937(3) .4161(3) .061(4) 1.00000 Uani O1b .58986(14) .27029(16) .58765(13) .039(3) 1.00000 Uani N1b .05002(17) .19430(18) .54480(15) .033(3) 1.00000 Uani N2b .13564(17) .15397(17) .61053(15) .032(3) 1.00000 Uani N3b .12868(18) .06018(18) .58589(16) .036(3) 1.00000 Uani N4b .44689(17) .25650(19) .70286(16) .034(3) 1.00000 Uani N5b .41818(17) .32343(19) .76397(15) .037(3) 1.00000 Uani N6b .52248(17) .32787(19) .65245(15) .036(3) 1.00000 Uani N7b .6042(3) .3478(3) .53297(19) .057(4) 1.00000 Uani C1b .0065(3) .2197(3) .51322(19) .037(3) 1.00000 Uani C2b -.0301(3) .1890(3) .4760(2) .042(4) 1.00000 Uani C3b -.0195(3) .1297(3) .4714(3) .050(4) 1.00000 Uani C4b .0250(3) .1024(3) .5033(3) .047(4) 1.00000 Uani C5b .0593(3) .1355(3) .53982(19) .033(3) 1.00000 Uani C6b .1072(3) .1149(3) .57763(19) .033(3) 1.00000 Uani C7b .1773(2) .1220(3) .64349(19) .033(3) 1.00000 Uani C8b .2172(3) .1402(3) .68528(19) .034(3) 1.00000 Uani C9b .2510(2) .0967(3) .71238(19) .034(3) 1.00000 Uani C10b .2448(3) .0384(3) .6964(2) .038(3) 1.00000 Uani C11b .2060(3) .0195(3) .6542(3) .040(3) 1.00000 Uani C12b .1722(3) .0634(3) .6281(2) .035(3) 1.00000 Uani C13b .2914(3) .1104(3) .7620(2) .038(3) 1.00000 Uani C14b .3218(2) .1697(3) .76232(18) .034(3) 1.00000 Uani C15b .3686(3) .1807(3) .72733(19) .035(3) 1.00000 Uani C16b .3984(2) .2334(3) .73192(18) .032(3) 1.00000 Uani C17b .38115(19) .2753(3) .76975(17) .033(3) 1.00000 Uani C18b .3347(3) .2655(3) .8051(2) .040(3) 1.00000 Uani C19b .3054(2) .2126(3) .80080(18) .038(3) 1.00000 Uani C20b .4562(3) .3099(3) .7230(2) .037(3) 1.00000 Uani C21b .4999(3) .3498(3) .6989(2) .038(3) 1.00000 Uani C22b .5181(3) .4035(3) .7204(3) .050(4) 1.00000 Uani C23b .5596(3) .4357(3) .6914(3) .059(4) 1.00000 Uani C24b .5817(3) .4143(3) .6430(3) .054(4) 1.00000 Uani C25b .5620(3) .3601(3) .6253(2) .041(3) 1.00000 Uani C26b .5862(3) .3244(3) .5788(3) .042(4) 1.00000 Uani C27b .6322(4) .3097(3) .4915(3) .066(5) 1.00000 Uani C28b .6997(4) .3166(4) .4928(4) .089(6) 1.00000 Uani C29b .5991(4) .4093(4) .5155(3) .083(6) 1.00000 Uani C30b .5389(5) .4217(4) .4995(4) .102(7) 1.00000 Uani C31b -.0767(3) .2198(3) .4404(3) .057(4) 1.00000 Uani C32b .1090(3) .0060(3) .5584(3) .054(4) 1.00000 Uani C33b .4132(3) .3773(3) .7962(3) .046(4) 1.00000 Uani O1c .59192(15) .25018(16) .70547(14) .040(2) 1.00000 Uani N1c .07073(18) .31936(18) .58732(16) .037(3) 1.00000 Uani N2c .15995(18) .26287(17) .54596(16) .035(3) 1.00000 Uani N3c .18623(19) .3305(2) .48603(17) .042(3) 1.00000 Uani N4c .45986(17) .12837(18) .63565(16) .035(3) 1.00000 Uani N5c .4294(2) .0434(2) .67098(18) .042(3) 1.00000 Uani N6c .53513(18) .15239(19) .72164(16) .036(3) 1.00000 Uani N7c .62005(19) .2592(2) .79565(17) .044(3) 1.00000 Uani C1c .0252(3) .3454(3) .6134(3) .046(4) 1.00000 Uani C2c .0090(3) .4029(3) .6048(3) .054(4) 1.00000 Uani C3c .0417(3) .4352(3) .5676(3) .055(4) 1.00000 Uani C4c .0884(3) .4095(3) .5411(3) .047(4) 1.00000 Uani C5c .1020(3) .3516(3) .5514(2) .037(3) 1.00000 Uani C6c .1493(3) .3166(3) .5268(2) .038(3) 1.00000 Uani C7c .2065(3) .2396(3) .51550(19) .037(3) 1.00000 Uani C8c .2348(3) .1854(3) .5170(2) .040(3) 1.00000 Uani C9c .2785(3) .1750(3) .4787(2) .043(4) 1.00000 Uani C10c .2941(3) .2186(4) .4416(2) .048(4) 1.00000 Uani C11c .2676(3) .2727(3) .4401(2) .049(4) 1.00000 Uani C12c .2230(3) .2826(3) .47815(19) .042(3) 1.00000 Uani C13c .3083(3) .1154(3) .4759(3) .047(4) 1.00000 Uani C14c .3386(3) .0942(3) .5289(3) .043(4) 1.00000 Uani C15c .3847(3) .1281(3) .5543(3) .040(3) 1.00000 Uani C16c .4126(3) .1059(3) .6015(2) .036(3) 1.00000 Uani C17c .3944(3) .0529(3) .6241(3) .041(4) 1.00000 Uani C18c .3492(3) .0186(3) .5994(3) .048(4) 1.00000 Uani C19c .3217(3) .0408(3) .5519(3) .049(4) 1.00000 Uani C20c .4685(3) .0894(3) .6757(2) .036(3) 1.00000 Uani C21c .5154(3) .0971(3) .71868(19) .037(3) 1.00000 Uani C22c .5419(3) .0525(3) .7506(3) .043(4) 1.00000 Uani C23c .5896(3) .0659(3) .7857(3) .049(4) 1.00000 Uani C24c .6095(3) .1228(3) .7898(2) .044(4) 1.00000 Uani C25c .5799(3) .1656(3) .75739(19) .040(3) 1.00000 Uani C26c .5984(2) .2282(3) .7528(2) .039(3) 1.00000 Uani C27c .6199(3) .2384(3) .8532(3) .051(4) 1.00000 Uani C28c .5948(4) .2825(4) .8920(3) .076(5) 1.00000 Uani C29c .6440(3) .3179(3) .7863(3) .053(4) 1.00000 Uani C30c .7099(3) .3230(4) .8066(3) .077(5) 1.00000 Uani C31c -.0418(4) .4298(4) .6347(4) .082(6) 1.00000 Uani C32c .1885(3) .3846(3) .4530(3) .055(4) 1.00000 Uani C33c .4205(3) -.0055(3) .7092(3) .054(4) 1.00000 Uani S1d .43820(7) .13409(7) .32107(7) .0549(10) 1.00000 Uani O1d .4060(3) .1325(3) .37038(19) .088(4) 1.00000 Uani O2d .4885(3) .1726(3) .32235(18) .086(4) 1.00000 Uani O3d .4487(3) .0787(3) .2971(3) .110(5) 1.00000 Uani C1d .3862(4) .1691(4) .2720(4) .079(6) 1.00000 Uani F1d .4117(3) .1786(3) .22420(17) .108(4) 1.00000 Uani F2d .3703(3) .2212(3) .2913(3) .121(4) 1.00000 Uani F3d .3385(3) .1393(4) .2625(3) .148(6) 1.00000 Uani S1e .24719(10) .51541(10) .39599(9) .0848(14) 1.00000 Uani O1e .2226(4) .5297(4) .4483(3) .132(6) 1.00000 Uani O2e .3076(3) .4960(3) .3973(3) .099(4) 1.00000 Uani O3e .2071(3) .4761(4) .3639(3) .128(6) 1.00000 Uani C1e .2445(5) .5806(6) .3579(6) .124(9) 1.00000 Uani F1e .2642(3) .5750(4) .3077(3) .149(6) 1.00000 Uani F2e .1909(3) .6043(4) .3528(3) .169(6) 1.00000 Uani F3e .2807(4) .6207(4) .3835(4) .166(7) 1.00000 Uani S1f .05359(9) .01940(11) .36644(8) .0787(13) 1.00000 Uani O1f .0482(4) -.0131(3) .3175(3) .140(6) 1.00000 Uani O2f .0344(3) -.0063(3) .4159(3) .104(5) 1.00000 Uani O3f .0368(3) .0798(3) .3606(3) .095(4) 1.00000 Uani C1f .1310(4) .0218(5) .3786(4) .090(6) 1.00000 Uani F1f .1555(3) -.0310(3) .3890(3) .120(4) 1.00000 Uani F2f .1474(3) .0555(3) .4205(3) .138(5) 1.00000 Uani F3f .1603(3) .0438(4) .3375(3) .169(6) 1.00000 Uani S1g .26142(6) .36032(7) .92502(6) .0446(8) 1.00000 Uani O1g .20739(17) .39082(19) .90945(16) .059(3) 1.00000 Uani O2g .2575(2) .29729(18) .91981(18) .067(3) 1.00000 Uani O3g .31520(16) .38478(17) .90365(16) .053(3) 1.00000 Uani C1g .2705(4) .3726(4) .9977(3) .070(5) 1.00000 Uani F1g .3206(3) .3493(3) 1.01923(17) .118(4) 1.00000 Uani F2g .2712(3) .4297(3) 1.00868(18) .115(4) 1.00000 Uani F3g .2256(3) .3488(3) 1.02499(17) .115(4) 1.00000 Uani S1h .12571(8) .11240(10) .84389(7) .0711(12) 1.00000 Uani O1h .1659(3) .0809(4) .8799(3) .123(5) 1.00000 Uani O2h .0777(3) .1417(3) .86823(18) .082(4) 1.00000 Uani O3h .1545(3) .1489(3) .8041(3) .114(5) 1.00000 Uani C1h .0927(5) .0576(5) .8024(5) .116(8) 1.00000 Uani F1h .0638(3) .0180(4) .8317(5) .198(8) 1.00000 Uani F2h .0554(5) .0774(4) .7659(5) .266(9) 1.00000 Uani F3h .1336(3) .0255(3) .7777(3) .132(5) 1.00000 Uani S1i -.00302(6) .38927(7) .42589(6) .0436(8) 1.00000 Uani O1i .04695(19) .4185(3) .40331(17) .071(3) 1.00000 Uani O2i .0107(3) .33432(19) .45091(17) .067(3) 1.00000 Uani O3i -.04242(19) .42600(19) .45517(17) .064(3) 1.00000 Uani C1i -.0497(3) .3688(3) .3659(3) .048(4) 1.00000 Uani F1i -.10266(14) .34797(16) .38041(13) .058(3) 1.00000 Uani F2i -.06140(16) .41474(17) .33320(14) .070(3) 1.00000 Uani F3i -.02430(15) .32836(18) .33537(14) .069(3) 1.00000 Uani N1v .1115(4) .7286(4) .4097(3) .096(6) 1.00000 Uani C1v .1265(4) .6939(4) .4396(4) .077(6) 1.00000 Uani C2v .1457(4) .6504(5) .4795(4) .110(7) 1.00000 Uani N1w .1529(4) .4725(4) .6672(4) .097(6) 1.00000 Uani C1w .1715(4) .5007(4) .6318(4) .075(6) 1.00000 Uani C2w .1926(4) .5370(5) .5879(4) .088(6) 1.00000 Uani N1x .3306(6) .3599(5) .3449(4) .133(8) 1.00000 Uani C1x .3277(7) .3911(8) .3165(6) .163(14) 1.00000 Uani C2x .3067(7) .4402(6) .2731(6) .152(11) 1.00000 Uani N1y .7337(4) .1743(5) .7331(5) .152(9) 1.00000 Uani C1y .7336(4) .2005(5) .6951(5) .098(7) 1.00000 Uani C2y .7330(4) .2352(5) .6470(5) .105(7) 1.00000 Uani H1a -.02563 .18190 .61534 .05000 1.00000 Uiso H3a -.04967 .17543 .78775 .05000 1.00000 Uiso H4a .04936 .22312 .80355 .05000 1.00000 Uiso H8a .23871 .32306 .60314 .05000 1.00000 Uiso H10a .30199 .42733 .74096 .05000 1.00000 Uiso H11a .23316 .37669 .80296 .05000 1.00000 Uiso H131a .28596 .44802 .61192 .05000 1.00000 Uiso H132a .34804 .43542 .65854 .05000 1.00000 Uiso H15a .38445 .31736 .64436 .05000 1.00000 Uiso H18a .36564 .38682 .44873 .05000 1.00000 Uiso H19a .31383 .43891 .52305 .05000 1.00000 Uiso H22a .50694 .20722 .41010 .05000 1.00000 Uiso H23a .58278 .12947 .40168 .05000 1.00000 Uiso H24a .62604 .08046 .48533 .05000 1.00000 Uiso H271a .64495 .07784 .68268 .05000 1.00000 Uiso H272a .62326 .00371 .67331 .05000 1.00000 Uiso H281a .71067 -.01281 .61843 .05000 1.00000 Uiso H282a .73236 .06132 .62780 .05000 1.00000 Uiso H283a .73350 .01295 .68458 .05000 1.00000 Uiso H291a .60338 .01660 .52474 .05000 1.00000 Uiso H292a .62094 -.03212 .57987 .05000 1.00000 Uiso H301a .52121 -.01858 .61380 .05000 1.00000 Uiso H302a .50365 .03014 .55867 .05000 1.00000 Uiso H303a .51613 -.04475 .54542 .05000 1.00000 Uiso H311a -.12431 .16635 .64896 .05000 1.00000 Uiso H312a -.10303 .10495 .68795 .05000 1.00000 Uiso H313a -.13631 .16394 .71938 .05000 1.00000 Uiso H321a .16456 .32259 .83872 .05000 1.00000 Uiso H322a .08868 .31075 .82014 .05000 1.00000 Uiso H323a .13679 .25120 .83410 .05000 1.00000 Uiso H331a .41854 .32862 .40108 .05000 1.00000 Uiso H332a .49262 .30291 .40707 .05000 1.00000 Uiso H333a .43263 .25351 .39634 .05000 1.00000 Uiso H1b .00011 .26664 .51707 .05000 1.00000 Uiso H3b -.04681 .10385 .44221 .05000 1.00000 Uiso H4b .03293 .05581 .49941 .05000 1.00000 Uiso H8b .22237 .18601 .69650 .05000 1.00000 Uiso H10b .27210 .00592 .71839 .05000 1.00000 Uiso H11b .20225 -.02618 .64212 .05000 1.00000 Uiso H131b .26444 .10786 .79829 .05000 1.00000 Uiso H132b .32657 .07736 .76471 .05000 1.00000 Uiso H15b .38116 .14831 .69720 .05000 1.00000 Uiso H18b .32220 .29822 .83510 .05000 1.00000 Uiso H19b .26869 .20370 .82777 .05000 1.00000 Uiso H22b .50055 .41986 .75875 .05000 1.00000 Uiso H23b .57482 .47805 .70711 .05000 1.00000 Uiso H24b .61342 .43933 .61969 .05000 1.00000 Uiso H271b .62110 .26429 .50017 .05000 1.00000 Uiso H272b .61398 .32110 .45062 .05000 1.00000 Uiso H281b .71043 .36191 .48407 .05000 1.00000 Uiso H282b .71755 .30510 .53362 .05000 1.00000 Uiso H283b .71981 .28861 .46261 .05000 1.00000 Uiso H291b .61281 .43748 .54973 .05000 1.00000 Uiso H292b .62756 .41689 .48120 .05000 1.00000 Uiso H301b .52443 .39374 .46522 .05000 1.00000 Uiso H302b .50968 .41433 .53375 .05000 1.00000 Uiso H303b .53446 .46738 .48651 .05000 1.00000 Uiso H311b -.09400 .25576 .46257 .05000 1.00000 Uiso H312b -.05720 .23520 .40432 .05000 1.00000 Uiso H313b -.11236 .19052 .42988 .05000 1.00000 Uiso H321b .13821 -.02924 .57164 .05000 1.00000 Uiso H322b .06374 -.00385 .56933 .05000 1.00000 Uiso H323b .11051 .01122 .51528 .05000 1.00000 Uiso H331b .37474 .37452 .82095 .05000 1.00000 Uiso H332b .45279 .38273 .82207 .05000 1.00000 Uiso H333b .40831 .41395 .76886 .05000 1.00000 Uiso H1c .00018 .31978 .64253 .05000 1.00000 Uiso H3c .02998 .48063 .55936 .05000 1.00000 Uiso H4c .11442 .43456 .51233 .05000 1.00000 Uiso H8c .22344 .15223 .54698 .05000 1.00000 Uiso H10c .32897 .20932 .41257 .05000 1.00000 Uiso H11c .28034 .30623 .41118 .05000 1.00000 Uiso H131c .27397 .08367 .46376 .05000 1.00000 Uiso H132c .34212 .11733 .44502 .05000 1.00000 Uiso H15c .39766 .17008 .53734 .05000 1.00000 Uiso H18c .33600 -.02294 .61687 .05000 1.00000 Uiso H19c .28558 .01575 .53174 .05000 1.00000 Uiso H22c .52493 .00796 .74733 .05000 1.00000 Uiso H23c .61168 .03178 .81062 .05000 1.00000 Uiso H24c .64726 .13463 .81752 .05000 1.00000 Uiso H271c .59322 .19894 .85485 .05000 1.00000 Uiso H272c .66619 .22891 .86695 .05000 1.00000 Uiso H281c .62166 .32225 .89030 .05000 1.00000 Uiso H282c .54869 .29228 .87820 .05000 1.00000 Uiso H283c .59479 .26746 .93417 .05000 1.00000 Uiso H291c .64106 .32720 .74221 .05000 1.00000 Uiso H292c .61736 .34965 .80777 .05000 1.00000 Uiso H301c .71288 .31386 .85035 .05000 1.00000 Uiso H302c .73658 .29141 .78479 .05000 1.00000 Uiso H303c .72764 .36661 .79941 .05000 1.00000 Uiso H311c -.07329 .39650 .64523 .05000 1.00000 Uiso H312c -.02456 .45061 .67096 .05000 1.00000 Uiso H313c -.06411 .46164 .60854 .05000 1.00000 Uiso H321c .22128 .37980 .42265 .05000 1.00000 Uiso H322c .14596 .39222 .43354 .05000 1.00000 Uiso H323c .20041 .42071 .47934 .05000 1.00000 Uiso H331c .37639 -.02285 .70256 .05000 1.00000 Uiso H332c .45312 -.03902 .70177 .05000 1.00000 Uiso H333c .42620 .00965 .75036 .05000 1.00000 Uiso H1v .18323 .62642 .46410 .05000 1.00000 Uiso H2v .10950 .62139 .48701 .05000 1.00000 Uiso H3v .15996 .67246 .51787 .05000 1.00000 Uiso H1w .15771 .56444 .57320 .05000 1.00000 Uiso H2w .22993 .56245 .60314 .05000 1.00000 Uiso H3w .20704 .50905 .55498 .05000 1.00000 Uiso H1x .33620 .47894 .27483 .05000 1.00000 Uiso H2x .30267 .42299 .23037 .05000 1.00000 Uiso H3x .25684 .45705 .28449 .05000 1.00000 Uiso H1y .76380 .21726 .61856 .05000 1.00000 Uiso H2y .68936 .23623 .62898 .05000 1.00000 Uiso H3y .74692 .27900 .65797 .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 .02800(10) .03208(12) .03255(10) -.00013(12) .00166(7) .00104(11) Cr .0296(4) .0278(5) .0359(4) .0007(4) -.0036(4) -.0027(3) O1a .038(2) .048(3) .0380(19) .0027(17) .0036(16) -.0004(17) N1a .031(2) .033(3) .044(3) .003(3) .0011(17) -.003(3) N2a .032(3) .030(3) .036(2) .0032(18) -.0034(16) -.0015(17) N3a .042(3) .048(4) .034(3) .001(3) -.0054(18) -.0050(19) N4a .033(3) .039(3) .033(3) .0004(19) -.0020(18) -.0048(17) N5a .042(3) .048(4) .036(3) .002(3) -.0032(18) .001(3) N6a .031(3) .035(3) .041(3) -.0003(19) .0038(18) .0010(19) N7a .048(3) .050(4) .049(3) .014(3) .013(3) .004(3) C1a .029(3) .041(4) .057(4) -.002(3) .004(3) -.008(3) C2a .037(3) .048(4) .066(4) .000(3) .013(3) -.006(3) C3a .053(4) .056(4) .056(4) -.005(3) .019(3) -.003(3) C4a .052(4) .048(4) .053(4) .005(4) .007(3) -.005(3) C5a .041(3) .037(4) .037(3) .003(3) .003(3) -.005(3) C6a .037(3) .032(4) .040(3) .004(3) -.004(3) -.004(2) C7a .032(3) .028(3) .041(3) .006(3) -.007(3) -.005(3) C8a .028(3) .035(4) .045(3) .004(3) -.007(3) -.006(3) C9a .029(3) .029(4) .057(4) .006(3) -.006(3) -.007(3) C10a .036(3) .034(4) .056(4) .003(3) -.014(3) -.009(3) C11a .040(3) .047(4) .045(3) .002(3) -.015(3) -.010(3) C12a .038(3) .038(4) .042(3) .006(3) -.007(3) -.004(3) C13a .039(3) .037(4) .062(4) .002(3) -.001(3) -.008(3) C14a .030(3) .030(4) .054(4) -.004(3) -.004(3) -.004(3) C15a .028(3) .040(4) .044(3) -.002(3) -.002(3) -.004(3) C16a .032(3) .033(4) .047(3) -.003(3) -.004(3) -.004(3) C17a .039(3) .038(4) .039(3) .003(3) -.005(3) .003(3) C18a .046(4) .051(4) .052(4) .006(3) -.008(3) .004(3) C19a .034(3) .041(4) .063(4) .002(3) -.013(3) .001(3) C20a .031(3) .038(4) .044(3) -.006(3) -.001(3) -.001(3) C21a .033(3) .031(4) .048(3) -.005(3) .003(3) -.000(3) C22a .056(4) .057(4) .029(3) .006(3) -.002(3) -.001(3) C23a .062(4) .058(5) .041(4) .005(4) .007(3) -.009(3) C24a .043(3) .041(4) .046(4) -.000(3) .013(3) -.009(3) C25a .031(3) .038(4) .045(3) -.005(3) .005(3) .004(3) C26a .027(3) .045(4) .044(3) .005(3) .010(3) .006(3) C27a .074(5) .060(5) .058(4) .032(4) .017(4) .015(4) C28a .081(6) .133(8) .069(5) .060(6) .003(4) .012(5) C29a .085(5) .034(4) .065(4) .010(4) .025(4) -.000(3) C30a .079(5) .049(5) .082(5) .001(4) .004(4) -.011(4) C31a .047(4) .076(6) .090(5) -.017(4) .014(4) -.011(4) C32a .057(4) .073(5) .043(3) -.012(4) -.001(3) -.010(3) C33a .077(5) .066(5) .039(3) .018(4) .000(3) .008(3) O1b .0379(19) .037(3) .0426(19) -.0028(16) .0027(15) .0011(15) N1b .032(3) .032(3) .036(3) -.0010(18) -.0041(18) -.0008(17) N2b .032(3) .028(3) .035(3) .0007(18) -.0039(17) -.0022(17) N3b .037(3) .029(3) .043(3) -.0013(19) -.0031(19) -.0032(18) N4b .030(3) .033(3) .041(3) -.0011(18) -.0025(18) .0010(19) N5b .032(3) .042(3) .035(3) .003(2) -.0013(18) -.0062(19) N6b .031(3) .041(3) .035(3) .0019(19) -.0038(19) -.0010(18) N7b .078(4) .046(4) .048(3) -.013(3) .007(3) .007(3) C1b .035(3) .036(4) .040(3) -.004(3) -.003(3) .001(3) C2b .042(3) .045(4) .040(3) -.012(3) -.005(3) .005(3) C3b .055(4) .043(4) .051(4) -.013(3) -.016(3) .000(3) C4b .057(4) .035(4) .050(4) -.004(3) -.014(3) -.004(3) C5b .030(3) .032(4) .035(3) -.006(3) -.003(3) .001(3) C6b .032(3) .027(3) .041(3) -.002(3) .002(3) -.002(3) C7b .029(3) .030(3) .039(3) .003(3) .004(3) .002(3) C8b .030(3) .034(4) .038(3) .002(3) .002(3) .002(3) C9b .027(3) .038(4) .039(3) .001(3) .007(3) .004(3) C10b .035(3) .034(4) .046(3) .003(3) -.000(3) .006(3) C11b .040(3) .029(4) .052(3) -.001(3) -.001(3) .005(3) C12b .033(3) .030(4) .042(3) -.000(3) .003(3) .000(3) C13b .031(3) .044(4) .039(3) .000(3) -.000(3) .008(3) C14b .028(3) .039(4) .035(3) .001(3) -.004(2) .007(3) C15b .033(3) .034(4) .037(3) .006(3) -.004(3) .000(3) C16b .028(3) .037(4) .031(3) .003(2) .0002(19) .003(2) C17b .029(3) .038(4) .032(3) .007(3) -.0010(18) -.002(3) C18b .036(3) .043(4) .041(3) .003(3) .002(3) -.003(3) C19b .029(3) .047(4) .038(3) .004(3) -.0002(19) .000(3) C20b .029(3) .041(4) .041(3) -.003(3) -.004(3) -.000(3) C21b .032(3) .036(4) .045(3) .002(3) -.009(3) .003(3) C22b .046(4) .046(4) .059(4) -.007(3) .002(3) -.010(3) C23b .057(4) .046(4) .074(5) -.014(3) .010(4) -.012(3) C24b .056(4) .039(4) .067(4) -.013(3) .008(3) -.004(3) C25b .036(3) .042(4) .044(3) -.004(3) -.002(3) .008(3) C26b .035(3) .050(4) .041(3) -.007(3) .003(3) .003(3) C27b .095(6) .059(5) .045(4) -.021(4) .030(4) -.004(3) C28b .095(6) .070(6) .104(6) -.003(5) .033(5) -.005(5) C29b .107(7) .083(7) .058(5) .004(5) -.002(5) .001(4) C30b .121(8) .071(6) .115(7) .002(6) .023(6) .010(5) C31b .048(3) .052(4) .067(4) -.004(4) -.027(3) .008(4) C32b .058(4) .028(4) .073(4) .001(3) -.014(3) -.012(3) C33b .044(4) .046(4) .049(3) -.002(3) .006(3) -.016(3) O1c .0377(19) .042(3) .0392(19) -.0020(16) -.0017(15) .0085(16) N1c .035(3) .030(3) .045(3) -.0004(19) -.0095(19) -.0045(19) N2c .035(3) .030(3) .039(3) -.0023(17) -.0022(18) -.0031(17) N3c .041(3) .043(3) .042(3) -.008(3) -.001(2) .006(2) N4c .033(3) .036(3) .036(3) .0005(19) .0042(18) -.0014(19) N5c .043(3) .034(3) .050(3) -.002(3) .012(3) -.002(2) N6c .030(3) .040(3) .038(3) .0029(19) .0044(19) .0001(19) N7c .041(3) .047(4) .044(3) -.005(3) -.005(2) .006(2) C1c .040(3) .042(4) .055(4) .009(3) -.001(3) -.004(3) C2c .057(4) .039(4) .066(4) .009(3) -.007(3) -.009(3) C3c .069(5) .034(4) .061(4) .010(3) -.021(4) -.002(3) C4c .053(4) .036(4) .050(4) -.004(3) -.013(3) -.001(3) C5c .039(3) .032(4) .041(3) -.002(3) -.011(3) -.001(3) C6c .038(3) .035(4) .040(3) -.006(3) -.010(3) -.001(3) C7c .030(3) .044(4) .038(3) -.006(3) -.008(3) -.006(3) C8c .032(3) .045(4) .043(3) -.000(3) -.001(3) -.010(3) C9c .032(3) .054(4) .042(3) -.006(3) -.007(3) -.011(3) C10c .035(3) .065(5) .043(3) -.007(4) .000(3) -.008(4) C11c .042(3) .066(5) .040(3) -.013(4) -.001(3) .000(3) C12c .037(3) .048(4) .041(3) -.008(3) -.006(2) .004(3) C13c .033(3) .055(4) .054(4) -.004(3) .004(3) -.019(3) C14c .031(3) .052(4) .045(3) .001(3) .005(3) -.017(3) C15c .036(3) .037(4) .047(3) -.002(3) .007(3) -.009(3) C16c .031(3) .036(4) .042(3) -.004(3) .009(3) -.012(3) C17c .037(3) .033(4) .054(4) -.008(3) .014(3) -.011(3) C18c .049(4) .042(4) .055(4) -.010(3) .017(3) -.009(3) C19c .040(4) .046(4) .063(4) -.010(3) .015(3) -.021(3) C20c .035(3) .034(4) .041(3) .000(3) .012(3) -.005(3) C21c .034(3) .041(4) .037(3) .001(3) .013(3) -.002(3) C22c .049(4) .038(4) .042(3) .008(3) .009(3) .010(3) C23c .048(4) .056(5) .044(4) .013(3) .009(3) .010(3) C24c .038(3) .053(4) .040(3) .007(3) .000(3) .012(3) C25c .035(3) .048(4) .037(3) .000(3) .007(3) -.001(3) C26c .027(3) .044(4) .045(3) .003(3) -.001(2) .003(3) C27c .049(4) .066(5) .037(3) -.005(3) -.003(3) .002(3) C28c .098(6) .073(5) .057(4) -.009(5) .013(4) -.000(4) C29c .055(4) .056(5) .048(4) -.015(4) -.008(3) .003(3) C30c .055(4) .076(6) .097(6) -.025(4) -.010(4) .009(4) C31c .085(6) .051(5) .110(6) .027(4) .015(5) -.003(4) C32c .055(4) .054(5) .055(4) -.006(3) .001(3) .015(3) C33c .057(4) .038(4) .068(4) -.009(3) .010(3) .011(3) S1d .0545(9) .0538(11) .0568(9) .0026(8) .0069(7) -.0025(7) O1d .104(4) .090(4) .072(3) .008(3) .039(3) .014(3) O2d .071(4) .124(5) .063(3) -.039(3) -.013(3) .016(3) O3d .141(6) .071(4) .118(5) .040(4) .018(4) -.020(4) C1d .067(5) .089(7) .080(6) -.004(5) -.006(4) -.016(5) F1d .129(4) .130(5) .062(3) .010(4) -.017(3) .001(3) F2d .127(5) .105(5) .131(4) .058(4) .001(4) -.003(4) F3d .065(4) .204(7) .174(6) -.021(4) -.034(4) -.035(5) S1e .0769(14) .0833(16) .0933(14) -.0132(11) -.0100(11) .0258(11) O1e .170(7) .140(7) .089(5) .013(5) .037(5) .017(4) O2e .074(4) .094(5) .126(5) -.011(3) -.020(4) .035(4) O3e .106(5) .141(6) .135(5) -.074(5) -.037(4) .033(5) C1e .069(7) .160(12) .142(10) .003(7) .003(7) .054(9) F1e .147(6) .187(7) .115(5) .028(5) .025(4) .076(5) F2e .097(5) .219(8) .190(7) .041(5) .001(5) .091(6) F3e .132(6) .120(6) .244(9) -.016(5) -.029(6) .012(6) S1f .0707(12) .0935(17) .0710(12) .0231(11) -.0104(10) .0091(11) O1f .176(7) .098(6) .138(6) .037(5) -.071(5) -.031(5) O2f .071(4) .110(5) .132(5) .000(4) .013(4) .037(4) O3f .092(4) .105(5) .088(4) .054(4) -.007(3) .010(3) C1f .073(6) .112(8) .085(6) .025(6) .000(5) .029(6) F1f .079(4) .115(5) .167(5) .045(3) .006(4) .054(4) F2f .100(4) .140(6) .170(6) -.012(4) -.040(4) .010(5) F3f .114(5) .200(7) .199(7) .063(5) .065(5) .117(6) S1g .0417(8) .0460(10) .0460(8) .0028(7) .0007(6) .0019(6) O1g .050(3) .070(4) .058(3) .015(3) -.0019(19) -.001(2) O2g .076(3) .041(3) .084(3) -.007(3) .013(3) -.003(2) O3g .047(3) .044(3) .069(3) -.0022(18) .0083(19) .0012(19) C1g .071(5) .083(6) .056(4) .020(4) -.004(4) -.002(4) F1g .098(4) .189(6) .066(3) .061(4) -.024(3) .004(3) F2g .155(5) .102(5) .085(3) .031(4) -.019(3) -.043(3) F3g .103(4) .173(6) .070(3) .025(4) .035(3) .026(3) S1h .0614(11) .0893(15) .0627(10) .0206(10) .0031(9) -.0077(10) O1h .109(5) .157(7) .101(5) .063(5) -.027(4) -.008(4) O2h .081(4) .105(5) .062(3) .028(3) .018(3) -.001(3) O3h .095(5) .107(5) .145(6) .011(4) .060(4) .009(4) C1h .112(8) .083(8) .149(9) .049(7) -.032(7) -.037(7) F1h .110(5) .120(6) .367(12) -.042(5) .024(7) .037(7) F2h .317(11) .119(6) .342(12) .111(7) -.261(10) -.120(7) F3h .189(6) .084(4) .123(4) .035(4) .012(4) -.012(3) S1i .0450(8) .0411(9) .0441(8) -.0046(7) -.0065(6) .0039(6) O1i .053(3) .097(4) .064(3) -.027(3) -.005(3) .013(3) O2i .084(4) .043(3) .070(3) -.003(3) -.035(3) .007(2) O3i .069(3) .058(3) .064(3) .002(3) -.001(3) -.015(3) C1i .037(3) .060(5) .046(4) -.001(3) -.002(3) .008(3) F1i .0408(18) .074(3) .0585(19) -.0082(16) -.0066(15) .0013(17) F2i .063(3) .083(3) .062(3) -.004(2) -.0138(17) .027(2) F3i .055(3) .092(3) .060(2) .006(2) -.0023(17) -.025(2) N1v .093(5) .094(7) .100(5) .012(5) -.007(4) .007(5) C1v .053(5) .087(6) .090(6) .007(4) .004(4) .009(5) C2v .073(6) .142(9) .117(7) .018(6) .030(5) .044(7) N1w .100(6) .098(7) .091(6) .038(5) -.016(5) -.019(5) C1w .070(5) .076(7) .076(6) .031(5) -.025(5) -.028(5) C2w .062(5) .104(7) .098(6) .023(5) -.012(5) -.017(5) N1x .209(11) .109(8) .079(6) .008(7) -.030(6) .042(5) C1x .187(14) .185(17) .118(11) .041(12) .038(10) -.024(10) C2x .201(14) .124(11) .131(10) -.017(10) .022(9) -.007(8) N1y .091(6) .154(10) .216(11) .029(6) .065(7) .073(8) C1y .048(5) .096(8) .152(9) .014(5) .035(6) .026(6) C2y .054(5) .128(9) .133(8) -.000(5) .008(5) .003(7) 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 Cr . . 9.3546(9) . Lu O1a . . 2.349(4) . Lu N4a . . 2.518(4) . Lu N6a . . 2.514(4) . Lu O1b . . 2.302(4) . Lu N4b . . 2.502(4) . Lu N6b . . 2.515(5) . Lu O1c . . 2.317(4) . Lu N4c . . 2.509(5) . Lu N6c . . 2.551(4) . Cr N1a . . 2.071(4) . Cr N2a . . 2.019(4) . Cr N1b . . 2.070(4) . Cr N2b . . 2.020(4) . Cr N1c . . 2.078(5) . Cr N2c . . 2.022(4) . O1a C26a . . 1.265(7) . N1a C1a . . 1.346(7) . N1a C5a . . 1.360(6) . N2a C6a . . 1.336(6) . N2a C7a . . 1.397(6) . N3a C6a . . 1.353(7) . N3a C12a . . 1.392(7) . N3a C32a . . 1.475(7) . N4a C16a . . 1.394(7) . N4a C20a . . 1.342(7) . N5a C17a . . 1.392(7) . N5a C20a . . 1.365(7) . N5a C33a . . 1.477(7) . N6a C21a . . 1.352(7) . N6a C25a . . 1.336(7) . N7a C26a . . 1.341(8) . N7a C27a . . 1.483(8) . N7a C29a . . 1.486(8) . C1a C2a . . 1.396(8) . C1a H1a . . 1.090(6) . C2a C3a . . 1.372(8) . C2a C31a . . 1.511(9) . C3a C4a . . 1.386(9) . C3a H3a . . 1.091(6) . C4a C5a . . 1.396(8) . C4a H4a . . 1.089(6) . C5a C6a . . 1.464(7) . C7a C8a . . 1.404(7) . C7a C12a . . 1.403(7) . C8a C9a . . 1.382(7) . C8a H8a . . 1.089(5) . C9a C10a . . 1.416(8) . C9a C13a . . 1.518(8) . C10a C11a . . 1.394(8) . C10a H10a . . 1.089(6) . C11a C12a . . 1.385(8) . C11a H11a . . 1.086(5) . C13a C14a . . 1.520(8) . C13a H131a . . 1.090(6) . C13a H132a . . 1.090(6) . C14a C15a . . 1.390(7) . C14a C19a . . 1.405(8) . C15a C16a . . 1.402(7) . C15a H15a . . 1.092(5) . C16a C17a . . 1.393(7) . C17a C18a . . 1.385(8) . C18a C19a . . 1.395(8) . C18a H18a . . 1.089(6) . C19a H19a . . 1.091(6) . C20a C21a . . 1.474(7) . C21a C22a . . 1.403(7) . C22a C23a . . 1.373(9) . C22a H22a . . 1.091(6) . C23a C24a . . 1.380(8) . C23a H23a . . 1.091(6) . C24a C25a . . 1.405(8) . C24a H24a . . 1.092(6) . C25a C26a . . 1.501(7) . C27a C28a . . 1.498(11) . C27a H271a . . 1.093(7) . C27a H272a . . 1.087(7) . C28a H281a . . 1.088(9) . C28a H282a . . 1.096(9) . C28a H283a . . 1.087(8) . C29a C30a . . 1.484(10) . C29a H291a . . 1.091(7) . C29a H292a . . 1.090(7) . C30a H301a . . 1.091(7) . C30a H302a . . 1.090(7) . C30a H303a . . 1.092(7) . C31a H311a . . 1.081(7) . C31a H312a . . 1.066(8) . C31a H313a . . 1.059(7) . C32a H321a . . 1.068(6) . C32a H322a . . 1.083(6) . C32a H323a . . 1.074(7) . C33a H331a . . 1.071(7) . C33a H332a . . 1.079(7) . C33a H333a . . 1.080(7) . O1b C26b . . 1.261(8) . N1b C1b . . 1.347(6) . N1b C5b . . 1.371(7) . N2b C6b . . 1.345(6) . N2b C7b . . 1.410(6) . N3b C6b . . 1.355(7) . N3b C12b . . 1.389(6) . N3b C32b . . 1.471(7) . N4b C16b . . 1.418(6) . N4b C20b . . 1.333(7) . N5b C17b . . 1.389(7) . N5b C20b . . 1.372(7) . N5b C33b . . 1.471(7) . N6b C21b . . 1.353(7) . N6b C25b . . 1.344(7) . N7b C26b . . 1.316(7) . N7b C27b . . 1.492(8) . N7b C29b . . 1.477(10) . C1b C2b . . 1.389(7) . C1b H1b . . 1.090(6) . C2b C3b . . 1.386(9) . C2b C31b . . 1.504(8) . C3b C4b . . 1.385(8) . C3b H3b . . 1.093(6) . C4b C5b . . 1.379(7) . C4b H4b . . 1.088(6) . C5b C6b . . 1.462(7) . C7b C8b . . 1.390(7) . C7b C12b . . 1.399(7) . C8b C9b . . 1.400(7) . C8b H8b . . 1.092(6) . C9b C10b . . 1.398(8) . C9b C13b . . 1.512(7) . C10b C11b . . 1.388(7) . C10b H10b . . 1.089(5) . C11b C12b . . 1.396(7) . C11b H11b . . 1.091(6) . C13b C14b . . 1.519(8) . C13b H131b . . 1.092(5) . C13b H132b . . 1.089(5) . C14b C15b . . 1.396(7) . C14b C19b . . 1.419(7) . C15b C16b . . 1.383(7) . C15b H15b . . 1.090(5) . C16b C17b . . 1.396(7) . C17b C18b . . 1.390(7) . C18b C19b . . 1.380(8) . C18b H18b . . 1.092(5) . C19b H19b . . 1.089(5) . C20b C21b . . 1.475(8) . C21b C22b . . 1.393(8) . C22b C23b . . 1.399(9) . C22b H22b . . 1.094(6) . C23b C24b . . 1.386(9) . C23b H23b . . 1.093(6) . C24b C25b . . 1.382(8) . C24b H24b . . 1.089(6) . C25b C26b . . 1.517(8) . C27b C28b . . 1.514(11) . C27b H271b . . 1.093(7) . C27b H272b . . 1.093(6) . C28b H281b . . 1.089(9) . C28b H282b . . 1.089(8) . C28b H283b . . 1.087(9) . C29b C30b . . 1.412(14) . C29b H291b . . 1.090(8) . C29b H292b . . 1.085(8) . C30b H301b . . 1.092(10) . C30b H302b . . 1.091(10) . C30b H303b . . 1.098(9) . C31b H311b . . 1.067(7) . C31b H312b . . 1.057(6) . C31b H313b . . 1.064(6) . C32b H321b . . 1.080(6) . C32b H322b . . 1.076(6) . C32b H323b . . 1.061(6) . C33b H331b . . 1.071(6) . C33b H332b . . 1.072(6) . C33b H333b . . 1.075(6) . O1c C26c . . 1.262(6) . N1c C1c . . 1.358(7) . N1c C5c . . 1.359(7) . N2c C6c . . 1.337(7) . N2c C7c . . 1.406(7) . N3c C6c . . 1.354(7) . N3c C12c . . 1.388(8) . N3c C32c . . 1.481(8) . N4c C16c . . 1.414(6) . N4c C20c . . 1.334(7) . N5c C17c . . 1.374(7) . N5c C20c . . 1.370(7) . N5c C33c . . 1.476(8) . N6c C21c . . 1.344(7) . N6c C25c . . 1.333(6) . N7c C26c . . 1.340(7) . N7c C27c . . 1.483(7) . N7c C29c . . 1.469(8) . C1c C2c . . 1.381(9) . C1c H1c . . 1.092(6) . C2c C3c . . 1.399(9) . C2c C31c . . 1.504(10) . C3c C4c . . 1.379(9) . C3c H3c . . 1.091(6) . C4c C5c . . 1.384(8) . C4c H4c . . 1.092(6) . C5c C6c . . 1.470(7) . C7c C8c . . 1.393(8) . C7c C12c . . 1.402(8) . C8c C9c . . 1.398(7) . C8c H8c . . 1.091(6) . C9c C10c . . 1.403(9) . C9c C13c . . 1.522(9) . C10c C11c . . 1.375(10) . C10c H10c . . 1.093(5) . C11c C12c . . 1.405(7) . C11c H11c . . 1.089(6) . C13c C14c . . 1.515(8) . C13c H131c . . 1.090(6) . C13c H132c . . 1.087(6) . C14c C15c . . 1.410(8) . C14c C19c . . 1.405(9) . C15c C16c . . 1.383(7) . C15c H15c . . 1.093(6) . C16c C17c . . 1.402(8) . C17c C18c . . 1.397(8) . C18c C19c . . 1.385(8) . C18c H18c . . 1.089(6) . C19c H19c . . 1.091(6) . C20c C21c . . 1.462(7) . C21c C22c . . 1.403(8) . C22c C23c . . 1.373(8) . C22c H22c . . 1.091(6) . C23c C24c . . 1.381(9) . C23c H23c . . 1.096(6) . C24c C25c . . 1.407(8) . C24c H24c . . 1.094(5) . C25c C26c . . 1.499(8) . C27c C28c . . 1.509(10) . C27c H271c . . 1.084(6) . C27c H272c . . 1.094(6) . C28c H281c . . 1.092(8) . C28c H282c . . 1.092(8) . C28c H283c . . 1.085(7) . C29c C30c . . 1.536(9) . C29c H291c . . 1.096(6) . C29c H292c . . 1.087(7) . C30c H301c . . 1.087(8) . C30c H302c . . 1.089(8) . C30c H303c . . 1.092(8) . C31c H311c . . 1.075(8) . C31c H312c . . 1.063(8) . C31c H313c . . 1.078(8) . C32c H321c . . 1.066(6) . C32c H322c . . 1.057(6) . C32c H323c . . 1.077(6) . C33c H331c . . 1.068(6) . C33c H332c . . 1.077(6) . C33c H333c . . 1.067(6) . S1d O1d . . 1.425(6) . S1d O2d . . 1.427(6) . S1d O3d . . 1.421(6) . S1d C1d . . 1.820(8) . C1d F1d . . 1.334(10) . C1d F2d . . 1.338(11) . C1d F3d . . 1.279(10) . S1e O1e . . 1.445(7) . S1e O2e . . 1.418(6) . S1e O3e . . 1.474(7) . S1e C1e . . 1.760(14) . C1e F1e . . 1.324(14) . C1e F2e . . 1.314(13) . C1e F3e . . 1.358(15) . S1f O1f . . 1.410(8) . S1f O2f . . 1.423(7) . S1f O3f . . 1.439(7) . S1f C1f . . 1.740(9) . C1f F1f . . 1.350(12) . C1f F2f . . 1.321(12) . C1f F3f . . 1.317(12) . S1g O1g . . 1.431(5) . S1g O2g . . 1.454(5) . S1g O3g . . 1.440(4) . S1g C1g . . 1.798(7) . C1g F1g . . 1.329(9) . C1g F2g . . 1.337(10) . C1g F3g . . 1.340(9) . S1h O1h . . 1.426(7) . S1h O2h . . 1.413(6) . S1h O3h . . 1.450(7) . S1h C1h . . 1.756(12) . C1h F1h . . 1.337(15) . C1h F2h . . 1.278(15) . C1h F3h . . 1.335(13) . S1i O1i . . 1.429(5) . S1i O2i . . 1.428(5) . S1i O3i . . 1.429(5) . S1i C1i . . 1.823(6) . C1i F1i . . 1.335(7) . C1i F2i . . 1.342(7) . C1i F3i . . 1.329(7) . N1v C1v . . 1.121(12) . C1v C2v . . 1.448(13) . C2v H1v . . 1.080(10) . C2v H2v . . 1.068(10) . C2v H3v . . 1.099(10) . N1w C1w . . 1.168(12) . C1w C2w . . 1.449(13) . C2w H1w . . 1.053(9) . C2w H2w . . 1.071(8) . C2w H3w . . 1.086(9) . N1x C1x . . .996(19) . C1x C2x . . 1.60(3) . C2x H1x . . 1.105(14) . C2x H2x . . 1.114(13) . C2x H3x . . 1.219(15) . N1y C1y . . 1.105(16) . C1y C2y . . 1.418(15) . C2y H1y . . 1.076(10) . C2y H2y . . 1.053(8) . C2y H3y . . 1.082(11) . 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 O1a Lu N4a . . . 128.48(12) . O1a Lu N6a . . . 64.58(12) . O1a Lu O1b . . . 78.64(12) . O1a Lu N4b . . . 142.68(13) . O1a Lu N6b . . . 132.94(13) . O1a Lu O1c . . . 78.01(12) . O1a Lu N4c . . . 81.35(13) . O1a Lu N6c . . . 66.61(13) . N4a Lu N6a . . . 64.04(13) . N4a Lu O1b . . . 79.98(12) . N4a Lu N4b . . . 85.02(13) . N4a Lu N6b . . . 74.51(13) . N4a Lu O1c . . . 140.69(13) . N4a Lu N4c . . . 87.39(13) . N4a Lu N6c . . . 146.86(13) . N6a Lu O1b . . . 68.74(13) . N6a Lu N4b . . . 142.12(13) . N6a Lu N6b . . . 121.47(13) . N6a Lu O1c . . . 133.56(12) . N6a Lu N4c . . . 72.99(13) . N6a Lu N6c . . . 118.17(13) . O1b Lu N4b . . . 129.34(13) . O1b Lu N6b . . . 64.75(12) . O1b Lu O1c . . . 78.07(12) . O1b Lu N4c . . . 141.48(12) . O1b Lu N6c . . . 132.89(12) . N4b Lu N6b . . . 64.63(14) . N4b Lu O1c . . . 84.23(12) . N4b Lu N4c . . . 84.92(14) . N4b Lu N6c . . . 76.15(14) . N6b Lu O1c . . . 66.71(12) . N6b Lu N4c . . . 145.37(13) . N6b Lu N6c . . . 119.19(13) . O1c Lu N4c . . . 128.97(12) . O1c Lu N6c . . . 64.73(13) . N4c Lu N6c . . . 64.25(13) . N1a Cr N2a . . . 79.55(15) . N1a Cr N1b . . . 92.25(16) . N1a Cr N2b . . . 89.27(17) . N1a Cr N1c . . . 95.47(17) . N1a Cr N2c . . . 174.02(18) . N2a Cr N1b . . . 171.37(16) . N2a Cr N2b . . . 97.64(15) . N2a Cr N1c . . . 87.70(16) . N2a Cr N2c . . . 97.73(15) . N1b Cr N2b . . . 79.41(15) . N1b Cr N1c . . . 95.83(16) . N1b Cr N2c . . . 90.68(16) . N2b Cr N1c . . . 173.43(16) . N2b Cr N2c . . . 96.40(16) . N1c Cr N2c . . . 79.04(16) . Lu O1a C26a . . . 120.1(3) . Cr N1a C1a . . . 125.3(4) . Cr N1a C5a . . . 115.1(3) . C1a N1a C5a . . . 119.3(5) . Cr N2a C6a . . . 114.0(3) . Cr N2a C7a . . . 138.1(3) . C6a N2a C7a . . . 106.6(4) . C6a N3a C12a . . . 107.2(4) . C6a N3a C32a . . . 128.6(5) . C12a N3a C32a . . . 124.2(5) . Lu N4a C16a . . . 134.3(3) . Lu N4a C20a . . . 116.6(3) . C16a N4a C20a . . . 104.6(4) . C17a N5a C20a . . . 106.5(4) . C17a N5a C33a . . . 123.5(5) . C20a N5a C33a . . . 129.9(5) . Lu N6a C21a . . . 121.3(4) . Lu N6a C25a . . . 117.8(3) . C21a N6a C25a . . . 119.0(5) . C26a N7a C27a . . . 119.5(5) . C26a N7a C29a . . . 124.5(5) . C27a N7a C29a . . . 115.2(5) . N1a C1a C2a . . . 122.3(5) . N1a C1a H1a . . . 118.9(5) . C2a C1a H1a . . . 118.7(5) . C1a C2a C3a . . . 117.8(5) . C1a C2a C31a . . . 119.4(6) . C3a C2a C31a . . . 122.8(6) . C2a C3a C4a . . . 120.9(6) . C2a C3a H3a . . . 119.7(6) . C4a C3a H3a . . . 119.4(6) . C3a C4a C5a . . . 118.6(5) . C3a C4a H4a . . . 120.9(6) . C5a C4a H4a . . . 120.5(6) . N1a C5a C4a . . . 120.9(5) . N1a C5a C6a . . . 111.6(4) . C4a C5a C6a . . . 127.3(5) . N2a C6a N3a . . . 111.8(5) . N2a C6a C5a . . . 118.9(4) . N3a C6a C5a . . . 128.8(5) . N2a C7a C8a . . . 131.7(5) . N2a C7a C12a . . . 107.8(5) . C8a C7a C12a . . . 120.4(5) . C7a C8a C9a . . . 117.9(5) . C7a C8a H8a . . . 120.9(5) . C9a C8a H8a . . . 121.3(5) . C8a C9a C10a . . . 120.7(5) . C8a C9a C13a . . . 121.1(5) . C10a C9a C13a . . . 118.1(5) . C9a C10a C11a . . . 122.0(5) . C9a C10a H10a . . . 119.4(5) . C11a C10a H10a . . . 118.7(5) . C10a C11a C12a . . . 116.5(5) . C10a C11a H11a . . . 121.5(5) . C12a C11a H11a . . . 122.0(5) . N3a C12a C7a . . . 106.5(5) . N3a C12a C11a . . . 130.8(5) . C7a C12a C11a . . . 122.5(5) . C9a C13a C14a . . . 116.0(5) . C9a C13a H131a . . . 107.7(5) . C9a C13a H132a . . . 107.9(5) . C14a C13a H131a . . . 107.9(5) . C14a C13a H132a . . . 107.8(5) . H131a C13a H132a . . . 109.4(5) . C13a C14a C15a . . . 119.8(5) . C13a C14a C19a . . . 119.7(5) . C15a C14a C19a . . . 120.4(5) . C14a C15a C16a . . . 118.1(5) . C14a C15a H15a . . . 121.3(5) . C16a C15a H15a . . . 120.6(5) . N4a C16a C15a . . . 129.8(5) . N4a C16a C17a . . . 110.1(5) . C15a C16a C17a . . . 120.1(5) . N5a C17a C16a . . . 106.0(5) . N5a C17a C18a . . . 131.0(5) . C16a C17a C18a . . . 123.0(5) . C17a C18a C19a . . . 116.2(5) . C17a C18a H18a . . . 122.0(6) . C19a C18a H18a . . . 121.8(6) . C14a C19a C18a . . . 122.1(5) . C14a C19a H19a . . . 119.2(5) . C18a C19a H19a . . . 118.6(6) . N4a C20a N5a . . . 112.8(5) . N4a C20a C21a . . . 120.4(5) . N5a C20a C21a . . . 126.8(5) . N6a C21a C20a . . . 112.3(5) . N6a C21a C22a . . . 121.4(5) . C20a C21a C22a . . . 126.3(5) . C21a C22a C23a . . . 118.5(5) . C21a C22a H22a . . . 120.6(6) . C23a C22a H22a . . . 120.8(5) . C22a C23a C24a . . . 120.8(5) . C22a C23a H23a . . . 119.6(5) . C24a C23a H23a . . . 119.6(6) . C23a C24a C25a . . . 117.4(5) . C23a C24a H24a . . . 121.5(5) . C25a C24a H24a . . . 121.1(5) . N6a C25a C24a . . . 122.8(5) . N6a C25a C26a . . . 111.4(5) . C24a C25a C26a . . . 125.1(5) . O1a C26a N7a . . . 123.1(5) . O1a C26a C25a . . . 115.0(5) . N7a C26a C25a . . . 121.9(5) . N7a C27a C28a . . . 111.8(6) . N7a C27a H271a . . . 109.0(6) . N7a C27a H272a . . . 109.2(6) . C28a C27a H271a . . . 108.6(6) . C28a C27a H272a . . . 108.7(6) . H271a C27a H272a . . . 109.5(6) . C27a C28a H281a . . . 109.0(7) . C27a C28a H282a . . . 108.8(8) . C27a C28a H283a . . . 112.0(7) . H281a C28a H282a . . . 109.1(7) . H281a C28a H283a . . . 109.3(8) . H282a C28a H283a . . . 108.7(7) . N7a C29a C30a . . . 112.5(6) . N7a C29a H291a . . . 108.8(5) . N7a C29a H292a . . . 108.9(6) . C30a C29a H291a . . . 108.6(6) . C30a C29a H292a . . . 108.7(6) . H291a C29a H292a . . . 109.4(6) . C29a C30a H301a . . . 108.8(6) . C29a C30a H302a . . . 108.9(6) . C29a C30a H303a . . . 112.6(6) . H301a C30a H302a . . . 109.4(7) . H301a C30a H303a . . . 108.6(6) . H302a C30a H303a . . . 108.6(6) . C2a C31a H311a . . . 109.5(6) . C2a C31a H312a . . . 109.3(6) . C2a C31a H313a . . . 109.3(6) . H311a C31a H312a . . . 109.6(7) . H311a C31a H313a . . . 109.7(6) . H312a C31a H313a . . . 109.6(7) . N3a C32a H321a . . . 109.4(5) . N3a C32a H322a . . . 109.1(5) . N3a C32a H323a . . . 109.6(5) . H321a C32a H322a . . . 109.4(6) . H321a C32a H323a . . . 109.8(5) . H322a C32a H323a . . . 109.5(6) . N5a C33a H331a . . . 109.2(5) . N5a C33a H332a . . . 109.5(5) . N5a C33a H333a . . . 109.6(5) . H331a C33a H332a . . . 109.4(6) . H331a C33a H333a . . . 109.4(6) . H332a C33a H333a . . . 109.7(6) . Lu O1b C26b . . . 123.6(4) . Cr N1b C1b . . . 125.4(4) . Cr N1b C5b . . . 115.6(3) . C1b N1b C5b . . . 118.9(4) . Cr N2b C6b . . . 114.6(3) . Cr N2b C7b . . . 139.0(3) . C6b N2b C7b . . . 106.1(4) . C6b N3b C12b . . . 107.1(4) . C6b N3b C32b . . . 128.1(4) . C12b N3b C32b . . . 124.8(5) . Lu N4b C16b . . . 137.1(4) . Lu N4b C20b . . . 116.5(4) . C16b N4b C20b . . . 105.7(4) . C17b N5b C20b . . . 106.3(4) . C17b N5b C33b . . . 123.8(4) . C20b N5b C33b . . . 129.8(5) . Lu N6b C21b . . . 118.9(4) . Lu N6b C25b . . . 118.3(4) . C21b N6b C25b . . . 118.7(5) . C26b N7b C27b . . . 119.1(6) . C26b N7b C29b . . . 127.7(6) . C27b N7b C29b . . . 113.2(5) . N1b C1b C2b . . . 123.1(6) . N1b C1b H1b . . . 118.2(5) . C2b C1b H1b . . . 118.8(5) . C1b C2b C3b . . . 116.9(5) . C1b C2b C31b . . . 120.9(6) . C3b C2b C31b . . . 122.1(5) . C2b C3b C4b . . . 121.2(5) . C2b C3b H3b . . . 119.5(5) . C4b C3b H3b . . . 119.3(6) . C3b C4b C5b . . . 118.8(5) . C3b C4b H4b . . . 120.7(5) . C5b C4b H4b . . . 120.5(5) . N1b C5b C4b . . . 121.1(5) . N1b C5b C6b . . . 111.8(4) . C4b C5b C6b . . . 127.1(5) . N2b C6b N3b . . . 111.9(4) . N2b C6b C5b . . . 118.5(5) . N3b C6b C5b . . . 129.6(5) . N2b C7b C8b . . . 130.6(5) . N2b C7b C12b . . . 107.6(4) . C8b C7b C12b . . . 121.8(5) . C7b C8b C9b . . . 116.8(5) . C7b C8b H8b . . . 122.0(5) . C9b C8b H8b . . . 121.2(5) . C8b C9b C10b . . . 120.2(5) . C8b C9b C13b . . . 121.5(5) . C10b C9b C13b . . . 118.1(5) . C9b C10b C11b . . . 123.9(5) . C9b C10b H10b . . . 118.0(5) . C11b C10b H10b . . . 118.0(5) . C10b C11b C12b . . . 115.0(5) . C10b C11b H11b . . . 122.7(5) . C12b C11b H11b . . . 122.3(5) . N3b C12b C7b . . . 107.2(4) . N3b C12b C11b . . . 130.4(5) . C7b C12b C11b . . . 122.3(5) . C9b C13b C14b . . . 116.2(5) . C9b C13b H131b . . . 107.9(4) . C9b C13b H132b . . . 108.0(5) . C14b C13b H131b . . . 107.6(5) . C14b C13b H132b . . . 107.6(4) . H131b C13b H132b . . . 109.4(5) . C13b C14b C15b . . . 120.2(5) . C13b C14b C19b . . . 119.9(5) . C15b C14b C19b . . . 119.8(5) . C14b C15b C16b . . . 118.5(5) . C14b C15b H15b . . . 120.5(5) . C16b C15b H15b . . . 121.0(5) . N4b C16b C15b . . . 131.3(5) . N4b C16b C17b . . . 108.0(4) . C15b C16b C17b . . . 120.7(5) . N5b C17b C16b . . . 107.4(4) . N5b C17b C18b . . . 130.6(5) . C16b C17b C18b . . . 122.0(5) . C17b C18b C19b . . . 117.2(5) . C17b C18b H18b . . . 121.4(5) . C19b C18b H18b . . . 121.4(5) . C14b C19b C18b . . . 121.8(5) . C14b C19b H19b . . . 119.2(5) . C18b C19b H19b . . . 119.0(5) . N4b C20b N5b . . . 112.6(5) . N4b C20b C21b . . . 121.3(5) . N5b C20b C21b . . . 126.0(5) . N6b C21b C20b . . . 112.1(5) . N6b C21b C22b . . . 122.1(5) . C20b C21b C22b . . . 125.7(5) . C21b C22b C23b . . . 117.7(6) . C21b C22b H22b . . . 121.2(6) . C23b C22b H22b . . . 121.1(6) . C22b C23b C24b . . . 120.5(6) . C22b C23b H23b . . . 119.7(6) . C24b C23b H23b . . . 119.8(6) . C23b C24b C25b . . . 117.8(6) . C23b C24b H24b . . . 121.2(6) . C25b C24b H24b . . . 121.0(6) . N6b C25b C24b . . . 123.2(5) . N6b C25b C26b . . . 109.3(5) . C24b C25b C26b . . . 127.0(5) . O1b C26b N7b . . . 121.8(5) . O1b C26b C25b . . . 115.2(5) . N7b C26b C25b . . . 123.0(6) . N7b C27b C28b . . . 111.5(6) . N7b C27b H271b . . . 108.8(6) . N7b C27b H272b . . . 109.2(6) . C28b C27b H271b . . . 109.1(6) . C28b C27b H272b . . . 109.2(6) . H271b C27b H272b . . . 109.0(6) . C27b C28b H281b . . . 108.7(7) . C27b C28b H282b . . . 108.7(7) . C27b C28b H283b . . . 111.1(7) . H281b C28b H282b . . . 109.6(7) . H281b C28b H283b . . . 109.3(8) . H282b C28b H283b . . . 109.3(7) . N7b C29b C30b . . . 109.5(7) . N7b C29b H291b . . . 109.2(6) . N7b C29b H292b . . . 109.5(7) . C30b C29b H291b . . . 109.2(8) . C30b C29b H292b . . . 109.5(7) . H291b C29b H292b . . . 109.9(8) . C29b C30b H301b . . . 110.0(8) . C29b C30b H302b . . . 110.3(8) . C29b C30b H303b . . . 110.1(9) . H301b C30b H302b . . . 109.2(9) . H301b C30b H303b . . . 108.6(8) . H302b C30b H303b . . . 108.6(9) . C2b C31b H311b . . . 109.0(5) . C2b C31b H312b . . . 109.8(5) . C2b C31b H313b . . . 109.6(6) . H311b C31b H312b . . . 109.4(6) . H311b C31b H313b . . . 109.2(5) . H312b C31b H313b . . . 109.8(5) . N3b C32b H321b . . . 109.3(5) . N3b C32b H322b . . . 109.3(5) . N3b C32b H323b . . . 109.6(5) . H321b C32b H322b . . . 109.3(5) . H321b C32b H323b . . . 109.8(6) . H322b C32b H323b . . . 109.7(5) . N5b C33b H331b . . . 109.2(5) . N5b C33b H332b . . . 109.5(5) . N5b C33b H333b . . . 109.5(5) . H331b C33b H332b . . . 109.5(5) . H331b C33b H333b . . . 109.4(5) . H332b C33b H333b . . . 109.7(5) . Lu O1c C26c . . . 124.9(4) . Cr N1c C1c . . . 125.3(4) . Cr N1c C5c . . . 116.0(4) . C1c N1c C5c . . . 118.3(5) . Cr N2c C6c . . . 114.6(4) . Cr N2c C7c . . . 138.3(4) . C6c N2c C7c . . . 106.9(4) . C6c N3c C12c . . . 107.2(5) . C6c N3c C32c . . . 129.1(5) . C12c N3c C32c . . . 123.7(5) . Lu N4c C16c . . . 136.1(4) . Lu N4c C20c . . . 118.3(3) . C16c N4c C20c . . . 105.6(4) . C17c N5c C20c . . . 106.6(5) . C17c N5c C33c . . . 124.0(5) . C20c N5c C33c . . . 129.2(5) . Lu N6c C21c . . . 119.9(3) . Lu N6c C25c . . . 116.1(4) . C21c N6c C25c . . . 119.0(5) . C26c N7c C27c . . . 123.6(5) . C26c N7c C29c . . . 119.2(5) . C27c N7c C29c . . . 117.2(5) . N1c C1c C2c . . . 123.1(6) . N1c C1c H1c . . . 118.5(5) . C2c C1c H1c . . . 118.4(6) . C1c C2c C3c . . . 117.7(6) . C1c C2c C31c . . . 121.1(6) . C3c C2c C31c . . . 121.3(6) . C2c C3c C4c . . . 120.0(6) . C2c C3c H3c . . . 119.9(6) . C4c C3c H3c . . . 120.1(6) . C3c C4c C5c . . . 119.3(5) . C3c C4c H4c . . . 120.4(6) . C5c C4c H4c . . . 120.3(5) . N1c C5c C4c . . . 121.6(5) . N1c C5c C6c . . . 111.2(5) . C4c C5c C6c . . . 127.2(5) . N2c C6c N3c . . . 111.6(5) . N2c C6c C5c . . . 118.7(5) . N3c C6c C5c . . . 129.7(5) . N2c C7c C8c . . . 131.8(5) . N2c C7c C12c . . . 107.1(5) . C8c C7c C12c . . . 121.1(5) . C7c C8c C9c . . . 117.4(5) . C7c C8c H8c . . . 121.6(5) . C9c C8c H8c . . . 121.0(5) . C8c C9c C10c . . . 120.5(6) . C8c C9c C13c . . . 120.0(5) . C10c C9c C13c . . . 119.5(5) . C9c C10c C11c . . . 122.9(5) . C9c C10c H10c . . . 118.6(6) . C11c C10c H10c . . . 118.4(6) . C10c C11c C12c . . . 116.4(6) . C10c C11c H11c . . . 122.0(5) . C12c C11c H11c . . . 121.6(6) . N3c C12c C7c . . . 107.2(5) . N3c C12c C11c . . . 131.0(6) . C7c C12c C11c . . . 121.7(6) . C9c C13c C14c . . . 115.6(5) . C9c C13c H131c . . . 107.9(5) . C9c C13c H132c . . . 108.1(5) . C14c C13c H131c . . . 107.7(5) . C14c C13c H132c . . . 107.9(5) . H131c C13c H132c . . . 109.7(5) . C13c C14c C15c . . . 119.4(5) . C13c C14c C19c . . . 120.2(5) . C15c C14c C19c . . . 120.5(5) . C14c C15c C16c . . . 117.3(5) . C14c C15c H15c . . . 121.2(5) . C16c C15c H15c . . . 121.5(5) . N4c C16c C15c . . . 131.0(5) . N4c C16c C17c . . . 107.7(5) . C15c C16c C17c . . . 121.2(5) . N5c C17c C16c . . . 107.5(5) . N5c C17c C18c . . . 130.3(5) . C16c C17c C18c . . . 122.2(5) . C17c C18c C19c . . . 116.3(6) . C17c C18c H18c . . . 121.6(6) . C19c C18c H18c . . . 122.1(6) . C14c C19c C18c . . . 122.5(6) . C14c C19c H19c . . . 118.9(5) . C18c C19c H19c . . . 118.6(6) . N4c C20c N5c . . . 112.5(5) . N4c C20c C21c . . . 121.5(5) . N5c C20c C21c . . . 126.1(5) . N6c C21c C20c . . . 112.2(5) . N6c C21c C22c . . . 121.9(5) . C20c C21c C22c . . . 125.7(5) . C21c C22c C23c . . . 118.8(5) . C21c C22c H22c . . . 120.2(5) . C23c C22c H22c . . . 121.0(5) . C22c C23c C24c . . . 119.7(6) . C22c C23c H23c . . . 120.3(6) . C24c C23c H23c . . . 120.0(5) . C23c C24c C25c . . . 118.5(5) . C23c C24c H24c . . . 121.0(6) . C25c C24c H24c . . . 120.5(6) . N6c C25c C24c . . . 122.1(5) . N6c C25c C26c . . . 111.7(5) . C24c C25c C26c . . . 125.8(5) . O1c C26c N7c . . . 121.7(5) . O1c C26c C25c . . . 115.5(5) . N7c C26c C25c . . . 122.8(5) . N7c C27c C28c . . . 113.0(5) . N7c C27c H271c . . . 109.0(5) . N7c C27c H272c . . . 108.5(5) . C28c C27c H271c . . . 108.6(5) . C28c C27c H272c . . . 108.1(5) . H271c C27c H272c . . . 109.6(5) . C27c C28c H281c . . . 108.6(6) . C27c C28c H282c . . . 108.2(6) . C27c C28c H283c . . . 113.2(7) . H281c C28c H282c . . . 109.2(7) . H281c C28c H283c . . . 108.8(6) . H282c C28c H283c . . . 108.8(6) . N7c C29c C30c . . . 111.6(6) . N7c C29c H291c . . . 108.8(5) . N7c C29c H292c . . . 109.2(5) . C30c C29c H291c . . . 108.7(6) . C30c C29c H292c . . . 109.2(6) . H291c C29c H292c . . . 109.3(6) . C29c C30c H301c . . . 108.8(6) . C29c C30c H302c . . . 109.0(6) . C29c C30c H303c . . . 111.4(6) . H301c C30c H302c . . . 109.7(7) . H301c C30c H303c . . . 109.0(7) . H302c C30c H303c . . . 108.9(6) . C2c C31c H311c . . . 109.5(6) . C2c C31c H312c . . . 109.4(7) . C2c C31c H313c . . . 109.2(7) . H311c C31c H312c . . . 109.8(7) . H311c C31c H313c . . . 109.4(7) . H312c C31c H313c . . . 109.4(7) . N3c C32c H321c . . . 109.3(5) . N3c C32c H322c . . . 109.5(5) . N3c C32c H323c . . . 109.4(5) . H321c C32c H322c . . . 109.5(5) . H321c C32c H323c . . . 109.4(6) . H322c C32c H323c . . . 109.6(6) . N5c C33c H331c . . . 109.4(5) . N5c C33c H332c . . . 109.2(5) . N5c C33c H333c . . . 109.4(5) . H331c C33c H332c . . . 109.5(5) . H331c C33c H333c . . . 109.7(6) . H332c C33c H333c . . . 109.6(5) . O1d S1d O2d . . . 114.8(3) . O1d S1d O3d . . . 114.9(4) . O1d S1d C1d . . . 103.8(4) . O2d S1d O3d . . . 114.8(4) . O2d S1d C1d . . . 102.7(4) . O3d S1d C1d . . . 103.6(4) . S1d C1d F1d . . . 111.4(6) . S1d C1d F2d . . . 109.4(6) . S1d C1d F3d . . . 112.7(7) . F1d C1d F2d . . . 106.9(7) . F1d C1d F3d . . . 108.1(7) . F2d C1d F3d . . . 108.1(7) . O1e S1e O2e . . . 116.3(4) . O1e S1e O3e . . . 111.4(5) . O1e S1e C1e . . . 105.5(6) . O2e S1e O3e . . . 112.1(4) . O2e S1e C1e . . . 106.9(5) . O3e S1e C1e . . . 103.4(5) . S1e C1e F1e . . . 113.6(9) . S1e C1e F2e . . . 114.4(9) . S1e C1e F3e . . . 109.0(8) . F1e C1e F2e . . . 106.6(10) . F1e C1e F3e . . . 106.1(9) . F2e C1e F3e . . . 106.6(11) . O1f S1f O2f . . . 118.8(5) . O1f S1f O3f . . . 114.3(4) . O1f S1f C1f . . . 102.2(5) . O2f S1f O3f . . . 113.3(4) . O2f S1f C1f . . . 101.4(4) . O3f S1f C1f . . . 103.8(5) . S1f C1f F1f . . . 113.2(7) . S1f C1f F2f . . . 113.1(7) . S1f C1f F3f . . . 113.7(7) . F1f C1f F2f . . . 106.3(7) . F1f C1f F3f . . . 106.2(8) . F2f C1f F3f . . . 103.7(8) . O1g S1g O2g . . . 114.6(3) . O1g S1g O3g . . . 114.7(3) . O1g S1g C1g . . . 104.2(3) . O2g S1g O3g . . . 113.8(3) . O2g S1g C1g . . . 104.3(4) . O3g S1g C1g . . . 103.5(3) . S1g C1g F1g . . . 112.7(5) . S1g C1g F2g . . . 110.6(5) . S1g C1g F3g . . . 111.6(5) . F1g C1g F2g . . . 108.1(7) . F1g C1g F3g . . . 105.8(6) . F2g C1g F3g . . . 107.7(6) . O1h S1h O2h . . . 116.7(4) . O1h S1h O3h . . . 114.9(4) . O1h S1h C1h . . . 103.4(5) . O2h S1h O3h . . . 111.6(4) . O2h S1h C1h . . . 105.9(5) . O3h S1h C1h . . . 102.4(5) . S1h C1h F1h . . . 112.3(9) . S1h C1h F2h . . . 113.3(8) . S1h C1h F3h . . . 112.2(8) . F1h C1h F2h . . . 107.3(10) . F1h C1h F3h . . . 102.6(9) . F2h C1h F3h . . . 108.5(10) . O1i S1i O2i . . . 114.9(3) . O1i S1i O3i . . . 114.8(3) . O1i S1i C1i . . . 103.9(3) . O2i S1i O3i . . . 115.6(3) . O2i S1i C1i . . . 102.8(3) . O3i S1i C1i . . . 102.2(3) . S1i C1i F1i . . . 111.2(4) . S1i C1i F2i . . . 111.5(4) . S1i C1i F3i . . . 112.8(4) . F1i C1i F2i . . . 106.5(5) . F1i C1i F3i . . . 107.5(5) . F2i C1i F3i . . . 107.0(5) . N1v C1v C2v . . . 178.3(10) . C1v C2v H1v . . . 109.3(8) . C1v C2v H2v . . . 109.7(8) . C1v C2v H3v . . . 108.7(9) . H1v C2v H2v . . . 110.2(10) . H1v C2v H3v . . . 109.3(8) . H2v C2v H3v . . . 109.6(9) . N1w C1w C2w . . . 177.9(9) . C1w C2w H1w . . . 109.8(7) . C1w C2w H2w . . . 109.2(8) . C1w C2w H3w . . . 108.8(8) . H1w C2w H2w . . . 110.2(9) . H1w C2w H3w . . . 109.7(8) . H2w C2w H3w . . . 109.2(7) . N1x C1x C2x . . . 166.6(17) . C1x C2x H1x . . . 112.3(12) . C1x C2x H2x . . . 112.3(12) . C1x C2x H3x . . . 108.5(11) . H1x C2x H2x . . . 110.3(12) . H1x C2x H3x . . . 106.5(11) . H2x C2x H3x . . . 106.6(11) . N1y C1y C2y . . . 178.9(12) . C1y C2y H1y . . . 109.6(9) . C1y C2y H2y . . . 109.6(8) . C1y C2y H3y . . . 108.8(9) . H1y C2y H2y . . . 110.0(9) . H1y C2y H3y . . . 109.3(8) . H2y C2y H3y . . . 109.4(9) . 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 N4a Lu O1a C26a . . . . -30.0(5) N6a Lu O1a C26a . . . . -25.6(4) O1b Lu O1a C26a . . . . -97.3(4) N4b Lu O1a C26a . . . . 119.3(4) N6b Lu O1a C26a . . . . -135.9(4) O1c Lu O1a C26a . . . . -177.3(4) N4c Lu O1a C26a . . . . 49.6(4) N6c Lu O1a C26a . . . . 115.2(4) O1a Lu N4a C16a . . . . -167.2(4) O1a Lu N4a C20a . . . . -14.9(5) N6a Lu N4a C16a . . . . -171.6(5) N6a Lu N4a C20a . . . . -19.4(4) O1b Lu N4a C16a . . . . -100.5(5) O1b Lu N4a C20a . . . . 51.7(4) N4b Lu N4a C16a . . . . 30.9(5) N4b Lu N4a C20a . . . . -176.8(4) N6b Lu N4a C16a . . . . -34.1(5) N6b Lu N4a C20a . . . . 118.1(4) O1c Lu N4a C16a . . . . -43.7(6) O1c Lu N4a C20a . . . . 108.6(4) N4c Lu N4a C16a . . . . 116.0(5) N4c Lu N4a C20a . . . . -91.7(4) N6c Lu N4a C16a . . . . 86.0(5) N6c Lu N4a C20a . . . . -121.8(4) O1a Lu N6a C21a . . . . -157.7(4) O1a Lu N6a C25a . . . . 6.6(4) N4a Lu N6a C21a . . . . 18.5(4) N4a Lu N6a C25a . . . . -177.3(4) O1b Lu N6a C21a . . . . -70.5(4) O1b Lu N6a C25a . . . . 93.8(4) N4b Lu N6a C21a . . . . 57.0(5) N4b Lu N6a C25a . . . . -138.8(4) N6b Lu N6a C21a . . . . -31.3(4) N6b Lu N6a C25a . . . . 133.0(4) O1c Lu N6a C21a . . . . -117.9(4) O1c Lu N6a C25a . . . . 46.3(5) N4c Lu N6a C21a . . . . 114.0(4) N4c Lu N6a C25a . . . . -81.8(4) N6c Lu N6a C21a . . . . 161.2(4) N6c Lu N6a C25a . . . . -34.6(4) O1a Lu O1b C26b . . . . -167.9(4) N4a Lu O1b C26b . . . . 59.2(4) N6a Lu O1b C26b . . . . 125.1(4) N4b Lu O1b C26b . . . . -15.8(5) N6b Lu O1b C26b . . . . -18.3(4) O1c Lu O1b C26b . . . . -88.0(4) N4c Lu O1b C26b . . . . 132.0(4) N6c Lu O1b C26b . . . . -125.6(4) O1a Lu N4b C16b . . . . -58.2(5) O1a Lu N4b C20b . . . . 110.3(4) N4a Lu N4b C16b . . . . 98.2(5) N4a Lu N4b C20b . . . . -93.3(4) N6a Lu N4b C16b . . . . 64.0(5) N6a Lu N4b C20b . . . . -127.5(4) O1b Lu N4b C16b . . . . 170.9(4) O1b Lu N4b C20b . . . . -20.6(4) N6b Lu N4b C16b . . . . 173.4(5) N6b Lu N4b C20b . . . . -18.1(4) O1c Lu N4b C16b . . . . -119.7(5) O1c Lu N4b C20b . . . . 48.8(4) N4c Lu N4b C16b . . . . 10.4(5) N4c Lu N4b C20b . . . . 178.9(4) N6c Lu N4b C16b . . . . -54.3(4) N6c Lu N4b C20b . . . . 114.2(4) O1a Lu N6b C21b . . . . -116.4(4) O1a Lu N6b C25b . . . . 40.6(4) N4a Lu N6b C21b . . . . 115.0(4) N4a Lu N6b C25b . . . . -88.1(4) N6a Lu N6b C21b . . . . 160.4(3) N6a Lu N6b C25b . . . . -42.7(4) O1b Lu N6b C21b . . . . -159.0(4) O1b Lu N6b C25b . . . . -2.0(4) N4b Lu N6b C21b . . . . 23.2(4) N4b Lu N6b C25b . . . . -179.9(4) O1c Lu N6b C21b . . . . -71.6(4) O1c Lu N6b C25b . . . . 85.4(4) N4c Lu N6b C21b . . . . 54.0(4) N4c Lu N6b C25b . . . . -149.1(4) N6c Lu N6b C21b . . . . -32.2(4) N6c Lu N6b C25b . . . . 124.8(4) O1a Lu O1c C26c . . . . -80.4(4) N4a Lu O1c C26c . . . . 141.5(4) N6a Lu O1c C26c . . . . -116.5(4) O1b Lu O1c C26c . . . . -161.1(4) N4b Lu O1c C26c . . . . 66.6(4) N6b Lu O1c C26c . . . . 131.4(4) N4c Lu O1c C26c . . . . -12.1(5) N6c Lu O1c C26c . . . . -10.8(4) O1a Lu N4c C16c . . . . -120.4(5) O1a Lu N4c C20c . . . . 62.3(4) N4a Lu N4c C16c . . . . 9.2(5) N4a Lu N4c C20c . . . . -168.1(4) N6a Lu N4c C16c . . . . -54.4(5) N6a Lu N4c C20c . . . . 128.2(4) O1b Lu N4c C16c . . . . -61.1(5) O1b Lu N4c C20c . . . . 121.6(4) N4b Lu N4c C16c . . . . 94.4(5) N4b Lu N4c C20c . . . . -82.9(4) N6b Lu N4c C16c . . . . 66.7(5) N6b Lu N4c C20c . . . . -110.6(4) O1c Lu N4c C16c . . . . 172.8(4) O1c Lu N4c C20c . . . . -4.5(5) N6c Lu N4c C16c . . . . 171.5(5) N6c Lu N4c C20c . . . . -5.8(4) O1a Lu N6c C21c . . . . -75.4(4) O1a Lu N6c C25c . . . . 79.4(4) N4a Lu N6c C21c . . . . 49.9(5) N4a Lu N6c C25c . . . . -155.3(4) N6a Lu N6c C21c . . . . -35.1(4) N6a Lu N6c C25c . . . . 119.7(4) O1b Lu N6c C21c . . . . -121.4(4) O1b Lu N6c C25c . . . . 33.4(5) N4b Lu N6c C21c . . . . 107.1(4) N4b Lu N6c C25c . . . . -98.1(4) N6b Lu N6c C21c . . . . 157.1(4) N6b Lu N6c C25c . . . . -48.1(4) O1c Lu N6c C21c . . . . -162.8(4) O1c Lu N6c C25c . . . . -8.0(4) N4c Lu N6c C21c . . . . 16.1(4) N4c Lu N6c C25c . . . . 170.9(4) N2a Cr N1a C1a . . . . 177.7(5) N2a Cr N1a C5a . . . . -7.7(4) N1b Cr N1a C1a . . . . -5.0(5) N1b Cr N1a C5a . . . . 169.6(4) N2b Cr N1a C1a . . . . -84.4(5) N2b Cr N1a C5a . . . . 90.3(4) N1c Cr N1a C1a . . . . 91.0(5) N1c Cr N1a C5a . . . . -94.3(4) N2c Cr N1a C1a . . . . 114.3(14) N2c Cr N1a C5a . . . . -71.1(15) N1a Cr N2a C6a . . . . 3.2(4) N1a Cr N2a C7a . . . . -161.7(5) N1b Cr N2a C6a . . . . -15.2(13) N1b Cr N2a C7a . . . . 180.0(9) N2b Cr N2a C6a . . . . -84.6(4) N2b Cr N2a C7a . . . . 110.5(5) N1c Cr N2a C6a . . . . 99.2(4) N1c Cr N2a C7a . . . . -65.7(5) N2c Cr N2a C6a . . . . 177.8(4) N2c Cr N2a C7a . . . . 12.9(5) N1a Cr N1b C1b . . . . 90.7(4) N1a Cr N1b C5b . . . . -86.8(4) N2a Cr N1b C1b . . . . 108.8(11) N2a Cr N1b C5b . . . . -68.8(12) N2b Cr N1b C1b . . . . 179.6(4) N2b Cr N1b C5b . . . . 2.0(4) N1c Cr N1b C1b . . . . -5.0(4) N1c Cr N1b C5b . . . . 177.4(4) N2c Cr N1b C1b . . . . -84.1(4) N2c Cr N1b C5b . . . . 98.4(4) N1a Cr N2b C6b . . . . 90.0(4) N1a Cr N2b C7b . . . . -83.0(5) N2a Cr N2b C6b . . . . 169.4(4) N2a Cr N2b C7b . . . . -3.6(5) N1b Cr N2b C6b . . . . -2.4(4) N1b Cr N2b C7b . . . . -175.4(5) N1c Cr N2b C6b . . . . -46.3(15) N1c Cr N2b C7b . . . . 140.7(12) N2c Cr N2b C6b . . . . -91.9(4) N2c Cr N2b C7b . . . . 95.1(5) N1a Cr N1c C1c . . . . .7(5) N1a Cr N1c C5c . . . . 173.6(4) N2a Cr N1c C1c . . . . -78.6(4) N2a Cr N1c C5c . . . . 94.3(4) N1b Cr N1c C1c . . . . 93.5(4) N1b Cr N1c C5c . . . . -93.6(4) N2b Cr N1c C1c . . . . 136.8(13) N2b Cr N1c C5c . . . . -50.3(15) N2c Cr N1c C1c . . . . -176.9(5) N2c Cr N1c C5c . . . . -4.0(4) N1a Cr N2c C6c . . . . -23.7(16) N1a Cr N2c C7c . . . . 162.3(13) N2a Cr N2c C6c . . . . -86.3(4) N2a Cr N2c C7c . . . . 99.8(5) N1b Cr N2c C6c . . . . 95.7(4) N1b Cr N2c C7c . . . . -78.3(5) N2b Cr N2c C6c . . . . 175.1(4) N2b Cr N2c C7c . . . . 1.1(5) N1c Cr N2c C6c . . . . -.1(4) N1c Cr N2c C7c . . . . -174.1(5) Lu O1a C26a N7a . . . . -140.5(4) Lu O1a C26a C25a . . . . 40.6(6) Cr N1a C1a C2a . . . . 175.9(4) C5a N1a C1a C2a . . . . 1.5(8) Cr N1a C5a C4a . . . . -174.3(5) Cr N1a C5a C6a . . . . 10.1(6) C1a N1a C5a C4a . . . . .7(8) C1a N1a C5a C6a . . . . -174.9(5) Cr N2a C6a N3a . . . . -171.3(4) Cr N2a C6a C5a . . . . 1.4(6) C7a N2a C6a N3a . . . . -1.8(6) C7a N2a C6a C5a . . . . 170.9(5) Cr N2a C7a C8a . . . . -11.0(9) Cr N2a C7a C12a . . . . 165.8(4) C6a N2a C7a C8a . . . . -176.6(6) C6a N2a C7a C12a . . . . .2(6) C12a N3a C6a N2a . . . . 2.7(6) C12a N3a C6a C5a . . . . -169.0(5) C32a N3a C6a N2a . . . . -178.8(5) C32a N3a C6a C5a . . . . 9.5(9) C6a N3a C12a C7a . . . . -2.4(6) C6a N3a C12a C11a . . . . 174.1(6) C32a N3a C12a C7a . . . . 178.9(5) C32a N3a C12a C11a . . . . -4.6(9) Lu N4a C16a C15a . . . . -27.1(8) Lu N4a C16a C17a . . . . 152.7(4) C20a N4a C16a C15a . . . . 178.4(6) C20a N4a C16a C17a . . . . -1.8(6) Lu N4a C20a N5a . . . . -158.9(4) Lu N4a C20a C21a . . . . 21.0(6) C16a N4a C20a N5a . . . . 1.0(6) C16a N4a C20a C21a . . . . -179.1(5) C20a N5a C17a C16a . . . . -1.3(6) C20a N5a C17a C18a . . . . 178.4(6) C33a N5a C17a C16a . . . . 179.9(5) C33a N5a C17a C18a . . . . -.4(9) C17a N5a C20a N4a . . . . .2(6) C17a N5a C20a C21a . . . . -179.7(5) C33a N5a C20a N4a . . . . 178.9(5) C33a N5a C20a C21a . . . . -1.0(9) Lu N6a C21a C20a . . . . -15.1(6) Lu N6a C21a C22a . . . . 164.7(4) C25a N6a C21a C20a . . . . -179.1(5) C25a N6a C21a C22a . . . . .6(8) Lu N6a C25a C24a . . . . -162.1(4) Lu N6a C25a C26a . . . . 8.6(6) C21a N6a C25a C24a . . . . 2.5(8) C21a N6a C25a C26a . . . . 173.2(5) C27a N7a C26a O1a . . . . -7.4(8) C27a N7a C26a C25a . . . . 171.4(5) C29a N7a C26a O1a . . . . 162.0(6) C29a N7a C26a C25a . . . . -19.2(8) C26a N7a C27a C28a . . . . -112.2(7) C29a N7a C27a C28a . . . . 77.4(8) C26a N7a C29a C30a . . . . -68.3(7) C27a N7a C29a C30a . . . . 101.5(6) N1a C1a C2a C3a . . . . -3.3(9) N1a C1a C2a C31a . . . . 177.4(6) C1a C2a C3a C4a . . . . 3.0(9) C31a C2a C3a C4a . . . . -177.7(6) C2a C3a C4a C5a . . . . -1.0(10) C3a C4a C5a N1a . . . . -.9(9) C3a C4a C5a C6a . . . . 173.9(6) N1a C5a C6a N2a . . . . -7.7(7) N1a C5a C6a N3a . . . . 163.6(5) C4a C5a C6a N2a . . . . 177.1(6) C4a C5a C6a N3a . . . . -11.7(9) N2a C7a C8a C9a . . . . 172.8(5) C12a C7a C8a C9a . . . . -3.6(8) N2a C7a C12a N3a . . . . 1.4(6) N2a C7a C12a C11a . . . . -175.5(5) C8a C7a C12a N3a . . . . 178.6(5) C8a C7a C12a C11a . . . . 1.7(8) C7a C8a C9a C10a . . . . 3.1(8) C7a C8a C9a C13a . . . . -172.3(5) C8a C9a C10a C11a . . . . -.6(8) C13a C9a C10a C11a . . . . 174.9(5) C8a C9a C13a C14a . . . . -41.9(7) C10a C9a C13a C14a . . . . 142.6(5) C9a C10a C11a C12a . . . . -1.4(8) C10a C11a C12a N3a . . . . -175.3(6) C10a C11a C12a C7a . . . . .8(8) C9a C13a C14a C15a . . . . -55.0(7) C9a C13a C14a C19a . . . . 128.2(5) C13a C14a C15a C16a . . . . -176.1(5) C19a C14a C15a C16a . . . . .6(7) C13a C14a C19a C18a . . . . 178.6(5) C15a C14a C19a C18a . . . . 1.8(8) C14a C15a C16a N4a . . . . 177.4(5) C14a C15a C16a C17a . . . . -2.5(8) N4a C16a C17a N5a . . . . 1.9(6) N4a C16a C17a C18a . . . . -177.8(5) C15a C16a C17a N5a . . . . -178.2(5) C15a C16a C17a C18a . . . . 2.1(8) N5a C17a C18a C19a . . . . -179.3(6) C16a C17a C18a C19a . . . . .2(8) C17a C18a C19a C14a . . . . -2.2(8) N4a C20a C21a N6a . . . . -4.4(7) N4a C20a C21a C22a . . . . 175.9(5) N5a C20a C21a N6a . . . . 175.5(5) N5a C20a C21a C22a . . . . -4.2(9) N6a C21a C22a C23a . . . . -2.7(8) C20a C21a C22a C23a . . . . 177.0(6) C21a C22a C23a C24a . . . . 1.7(9) C22a C23a C24a C25a . . . . 1.2(9) C23a C24a C25a N6a . . . . -3.5(8) C23a C24a C25a C26a . . . . -172.9(6) N6a C25a C26a O1a . . . . -30.8(6) N6a C25a C26a N7a . . . . 150.3(5) C24a C25a C26a O1a . . . . 139.6(6) C24a C25a C26a N7a . . . . -39.3(8) Lu O1b C26b N7b . . . . -147.8(4) Lu O1b C26b C25b . . . . 34.4(6) Cr N1b C1b C2b . . . . -176.8(4) C5b N1b C1b C2b . . . . .7(7) Cr N1b C5b C4b . . . . 177.7(4) Cr N1b C5b C6b . . . . -1.2(5) C1b N1b C5b C4b . . . . -.0(7) C1b N1b C5b C6b . . . . -179.0(4) Cr N2b C6b N3b . . . . -176.9(3) Cr N2b C6b C5b . . . . 2.6(6) C7b N2b C6b N3b . . . . -1.7(5) C7b N2b C6b C5b . . . . 177.8(4) Cr N2b C7b C8b . . . . -4.9(8) Cr N2b C7b C12b . . . . 173.8(4) C6b N2b C7b C8b . . . . -178.2(5) C6b N2b C7b C12b . . . . .5(5) C12b N3b C6b N2b . . . . 2.3(6) C12b N3b C6b C5b . . . . -177.1(5) C32b N3b C6b N2b . . . . 179.4(5) C32b N3b C6b C5b . . . . -.0(8) C6b N3b C12b C7b . . . . -1.9(6) C6b N3b C12b C11b . . . . 176.7(6) C32b N3b C12b C7b . . . . -179.1(5) C32b N3b C12b C11b . . . . -.6(9) Lu N4b C16b C15b . . . . -12.7(8) Lu N4b C16b C17b . . . . 168.5(4) C20b N4b C16b C15b . . . . 177.9(5) C20b N4b C16b C17b . . . . -.8(5) Lu N4b C20b N5b . . . . -170.7(3) Lu N4b C20b C21b . . . . 13.9(6) C16b N4b C20b N5b . . . . 1.2(6) C16b N4b C20b C21b . . . . -174.2(5) C20b N5b C17b C16b . . . . .5(5) C20b N5b C17b C18b . . . . -179.9(5) C33b N5b C17b C16b . . . . 178.8(4) C33b N5b C17b C18b . . . . -1.6(8) C17b N5b C20b N4b . . . . -1.1(6) C17b N5b C20b C21b . . . . 174.0(5) C33b N5b C20b N4b . . . . -179.3(5) C33b N5b C20b C21b . . . . -4.2(8) Lu N6b C21b C20b . . . . -24.6(5) Lu N6b C21b C22b . . . . 154.4(4) C25b N6b C21b C20b . . . . 178.6(5) C25b N6b C21b C22b . . . . -2.5(7) Lu N6b C25b C24b . . . . -155.8(5) Lu N6b C25b C26b . . . . 16.6(5) C21b N6b C25b C24b . . . . 1.2(8) C21b N6b C25b C26b . . . . 173.6(4) C27b N7b C26b O1b . . . . -2.8(8) C27b N7b C26b C25b . . . . 174.9(5) C29b N7b C26b O1b . . . . 175.6(6) C29b N7b C26b C25b . . . . -6.7(9) C26b N7b C27b C28b . . . . -103.0(7) C29b N7b C27b C28b . . . . 78.4(7) C26b N7b C29b C30b . . . . -74.0(9) C27b N7b C29b C30b . . . . 104.5(8) N1b C1b C2b C3b . . . . -1.1(8) N1b C1b C2b C31b . . . . -178.1(5) C1b C2b C3b C4b . . . . .8(8) C31b C2b C3b C4b . . . . 177.8(6) C2b C3b C4b C5b . . . . -.2(9) C3b C4b C5b N1b . . . . -.2(8) C3b C4b C5b C6b . . . . 178.6(5) N1b C5b C6b N2b . . . . -.9(6) N1b C5b C6b N3b . . . . 178.5(5) C4b C5b C6b N2b . . . . -179.7(5) C4b C5b C6b N3b . . . . -.4(9) N2b C7b C8b C9b . . . . 176.9(5) C12b C7b C8b C9b . . . . -1.7(7) N2b C7b C12b N3b . . . . .9(6) N2b C7b C12b C11b . . . . -177.8(5) C8b C7b C12b N3b . . . . 179.7(5) C8b C7b C12b C11b . . . . 1.0(8) C7b C8b C9b C10b . . . . 1.3(7) C7b C8b C9b C13b . . . . -174.0(5) C8b C9b C10b C11b . . . . -.2(8) C13b C9b C10b C11b . . . . 175.2(5) C8b C9b C13b C14b . . . . -34.1(7) C10b C9b C13b C14b . . . . 150.5(5) C9b C10b C11b C12b . . . . -.5(8) C10b C11b C12b N3b . . . . -178.3(5) C10b C11b C12b C7b . . . . .1(8) C9b C13b C14b C15b . . . . -72.1(6) C9b C13b C14b C19b . . . . 112.0(5) C13b C14b C15b C16b . . . . -174.8(5) C19b C14b C15b C16b . . . . 1.1(7) C13b C14b C19b C18b . . . . 175.4(5) C15b C14b C19b C18b . . . . -.4(7) C14b C15b C16b N4b . . . . 179.7(5) C14b C15b C16b C17b . . . . -1.7(7) N4b C16b C17b N5b . . . . .2(5) N4b C16b C17b C18b . . . . -179.4(4) C15b C16b C17b N5b . . . . -178.7(4) C15b C16b C17b C18b . . . . 1.6(7) N5b C17b C18b C19b . . . . 179.5(5) C16b C17b C18b C19b . . . . -.9(7) C17b C18b C19b C14b . . . . .3(7) N4b C20b C21b N6b . . . . 6.8(7) N4b C20b C21b C22b . . . . -172.1(5) N5b C20b C21b N6b . . . . -167.9(5) N5b C20b C21b C22b . . . . 13.2(8) N6b C21b C22b C23b . . . . 2.1(8) C20b C21b C22b C23b . . . . -179.1(5) C21b C22b C23b C24b . . . . -.4(9) C22b C23b C24b C25b . . . . -.8(9) C23b C24b C25b N6b . . . . .4(9) C23b C24b C25b C26b . . . . -170.6(6) N6b C25b C26b O1b . . . . -31.6(6) N6b C25b C26b N7b . . . . 150.6(5) C24b C25b C26b O1b . . . . 140.5(6) C24b C25b C26b N7b . . . . -37.4(8) Lu O1c C26c N7c . . . . -153.3(4) Lu O1c C26c C25c . . . . 26.3(6) Cr N1c C1c C2c . . . . 173.3(5) C5c N1c C1c C2c . . . . .5(8) Cr N1c C5c C4c . . . . -173.5(4) Cr N1c C5c C6c . . . . 6.8(5) C1c N1c C5c C4c . . . . -.0(7) C1c N1c C5c C6c . . . . -179.7(5) Cr N2c C6c N3c . . . . -176.4(4) Cr N2c C6c C5c . . . . 4.0(6) C7c N2c C6c N3c . . . . -.6(6) C7c N2c C6c C5c . . . . 179.9(5) Cr N2c C7c C8c . . . . -4.3(9) Cr N2c C7c C12c . . . . 175.0(4) C6c N2c C7c C8c . . . . -178.6(6) C6c N2c C7c C12c . . . . .7(6) C12c N3c C6c N2c . . . . .2(6) C12c N3c C6c C5c . . . . 179.7(5) C32c N3c C6c N2c . . . . 178.3(5) C32c N3c C6c C5c . . . . -2.2(9) C6c N3c C12c C7c . . . . .2(6) C6c N3c C12c C11c . . . . 177.5(6) C32c N3c C12c C7c . . . . -178.0(5) C32c N3c C12c C11c . . . . -.7(9) Lu N4c C16c C15c . . . . 1.8(9) Lu N4c C16c C17c . . . . -177.0(4) C20c N4c C16c C15c . . . . 179.3(6) C20c N4c C16c C17c . . . . .5(6) Lu N4c C20c N5c . . . . 176.8(4) Lu N4c C20c C21c . . . . -3.5(6) C16c N4c C20c N5c . . . . -1.3(6) C16c N4c C20c C21c . . . . 178.5(5) C20c N5c C17c C16c . . . . -1.1(6) C20c N5c C17c C18c . . . . 177.6(6) C33c N5c C17c C16c . . . . 174.6(5) C33c N5c C17c C18c . . . . -6.7(9) C17c N5c C20c N4c . . . . 1.5(6) C17c N5c C20c C21c . . . . -178.2(5) C33c N5c C20c N4c . . . . -173.9(5) C33c N5c C20c C21c . . . . 6.4(9) Lu N6c C21c C20c . . . . -23.0(6) Lu N6c C21c C22c . . . . 151.6(4) C25c N6c C21c C20c . . . . -177.1(5) C25c N6c C21c C22c . . . . -2.5(7) Lu N6c C25c C24c . . . . -151.1(4) Lu N6c C25c C26c . . . . 21.6(5) C21c N6c C25c C24c . . . . 3.9(7) C21c N6c C25c C26c . . . . 176.6(5) C27c N7c C26c O1c . . . . 170.4(5) C27c N7c C26c C25c . . . . -9.1(8) C29c N7c C26c O1c . . . . -7.9(8) C29c N7c C26c C25c . . . . 172.6(5) C26c N7c C27c C28c . . . . -130.6(6) C29c N7c C27c C28c . . . . 47.7(7) C26c N7c C29c C30c . . . . -121.4(6) C27c N7c C29c C30c . . . . 60.2(7) N1c C1c C2c C3c . . . . -.4(9) N1c C1c C2c C31c . . . . -180.0(6) C1c C2c C3c C4c . . . . -.2(9) C31c C2c C3c C4c . . . . 179.4(6) C2c C3c C4c C5c . . . . .7(9) C3c C4c C5c N1c . . . . -.6(8) C3c C4c C5c C6c . . . . 179.1(5) N1c C5c C6c N2c . . . . -7.2(7) N1c C5c C6c N3c . . . . 173.3(5) C4c C5c C6c N2c . . . . 173.1(5) C4c C5c C6c N3c . . . . -6.4(9) N2c C7c C8c C9c . . . . 177.0(5) C12c C7c C8c C9c . . . . -2.3(7) N2c C7c C12c N3c . . . . -.6(6) N2c C7c C12c C11c . . . . -178.1(5) C8c C7c C12c N3c . . . . 178.8(5) C8c C7c C12c C11c . . . . 1.3(8) C7c C8c C9c C10c . . . . 2.1(8) C7c C8c C9c C13c . . . . -176.4(5) C8c C9c C10c C11c . . . . -1.0(8) C13c C9c C10c C11c . . . . 177.5(5) C8c C9c C13c C14c . . . . -56.3(7) C10c C9c C13c C14c . . . . 125.2(6) C9c C10c C11c C12c . . . . -.1(8) C10c C11c C12c N3c . . . . -177.0(5) C10c C11c C12c C7c . . . . -.1(8) C9c C13c C14c C15c . . . . -58.3(7) C9c C13c C14c C19c . . . . 122.9(6) C13c C14c C15c C16c . . . . -177.5(5) C19c C14c C15c C16c . . . . 1.2(8) C13c C14c C19c C18c . . . . 178.1(6) C15c C14c C19c C18c . . . . -.6(9) C14c C15c C16c N4c . . . . 179.2(5) C14c C15c C16c C17c . . . . -2.1(8) N4c C16c C17c N5c . . . . .3(6) N4c C16c C17c C18c . . . . -178.5(5) C15c C16c C17c N5c . . . . -178.6(5) C15c C16c C17c C18c . . . . 2.6(8) N5c C17c C18c C19c . . . . 179.6(6) C16c C17c C18c C19c . . . . -1.9(8) C17c C18c C19c C14c . . . . .9(9) N4c C20c C21c N6c . . . . 17.5(7) N4c C20c C21c C22c . . . . -156.9(5) N5c C20c C21c N6c . . . . -162.8(5) N5c C20c C21c C22c . . . . 22.8(8) N6c C21c C22c C23c . . . . -.2(8) C20c C21c C22c C23c . . . . 173.7(5) C21c C22c C23c C24c . . . . 1.3(8) C22c C23c C24c C25c . . . . .0(8) C23c C24c C25c N6c . . . . -2.7(8) C23c C24c C25c C26c . . . . -174.4(5) N6c C25c C26c O1c . . . . -30.7(6) N6c C25c C26c N7c . . . . 148.8(5) C24c C25c C26c O1c . . . . 141.7(5) C24c C25c C26c N7c . . . . -38.8(8) O1d S1d C1d F1d . . . . 174.6(6) O1d S1d C1d F2d . . . . 56.6(6) O1d S1d C1d F3d . . . . -63.7(7) O2d S1d C1d F1d . . . . 54.8(7) O2d S1d C1d F2d . . . . -63.2(6) O2d S1d C1d F3d . . . . 176.5(6) O3d S1d C1d F1d . . . . -65.1(7) O3d S1d C1d F2d . . . . 176.9(6) O3d S1d C1d F3d . . . . 56.6(7) O1e S1e C1e F1e . . . . -178.4(7) O1e S1e C1e F2e . . . . -55.7(10) O1e S1e C1e F3e . . . . 63.5(9) O2e S1e C1e F1e . . . . 57.2(9) O2e S1e C1e F2e . . . . 179.9(8) O2e S1e C1e F3e . . . . -60.9(9) O3e S1e C1e F1e . . . . -61.3(8) O3e S1e C1e F2e . . . . 61.4(10) O3e S1e C1e F3e . . . . -179.4(7) O1f S1f C1f F1f . . . . -65.1(7) O1f S1f C1f F2f . . . . 173.9(7) O1f S1f C1f F3f . . . . 56.1(9) O2f S1f C1f F1f . . . . 58.0(7) O2f S1f C1f F2f . . . . -63.0(8) O2f S1f C1f F3f . . . . 179.2(8) O3f S1f C1f F1f . . . . 175.7(6) O3f S1f C1f F2f . . . . 54.8(8) O3f S1f C1f F3f . . . . -63.1(8) O1g S1g C1g F1g . . . . -177.2(6) O1g S1g C1g F2g . . . . -56.0(6) O1g S1g C1g F3g . . . . 63.9(6) O2g S1g C1g F1g . . . . 62.4(7) O2g S1g C1g F2g . . . . -176.4(5) O2g S1g C1g F3g . . . . -56.6(6) O3g S1g C1g F1g . . . . -56.9(7) O3g S1g C1g F2g . . . . 64.3(6) O3g S1g C1g F3g . . . . -175.9(6) O1h S1h C1h F1h . . . . 59.5(9) O1h S1h C1h F2h . . . . -178.7(9) O1h S1h C1h F3h . . . . -55.4(9) O2h S1h C1h F1h . . . . -63.7(8) O2h S1h C1h F2h . . . . 58.1(10) O2h S1h C1h F3h . . . . -178.7(7) O3h S1h C1h F1h . . . . 179.2(7) O3h S1h C1h F2h . . . . -59.0(10) O3h S1h C1h F3h . . . . 64.2(8) O1i S1i C1i F1i . . . . -171.3(5) O1i S1i C1i F2i . . . . -52.6(5) O1i S1i C1i F3i . . . . 67.9(5) O2i S1i C1i F1i . . . . 68.6(5) O2i S1i C1i F2i . . . . -172.7(4) O2i S1i C1i F3i . . . . -52.2(5) O3i S1i C1i F1i . . . . -51.6(5) O3i S1i C1i F2i . . . . 67.2(5) O3i S1i C1i F3i . . . . -172.4(4) #=END===========================================================================