Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2003 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Mark Ogden' 'Sean Fleming' 'C. Gutsche' 'Jack Harrowfield' 'Brian W. Skelton' 'Donald F. Stewart' 'Allan H. White' _publ_contact_author_name 'Dr Mark Ogden' _publ_contact_author_address ; Department of Applied Chemistry Curtin University of Technology Nanochemistry Research Institute GPO Box U 1987 Perth WA 6845 AUSTRALIA ; _publ_contact_author_email M.OGDEN@CURTIN.EDU.AU _publ_requested_journal 'Dalton Transactions' _publ_section_title ; Calixarenes as aryloxides: oligonuclear europium(III) derivatives ; _publ_section_references ; Sheldrick, G M. (1996). SADABS. Pogram for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_eu8 _database_code_CSD 209933 _audit_creation_method Xtal3.6 _audit_creation_date 99-11-10 _audit_update_record ? # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C74.666 H98 Eu2 O17.333 S9.333' _chemical_formula_moiety ? _chemical_formula_weight 1876.1 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P_1_21/c_1 _symmetry_space_group_name_Hall -p_2ybc loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,1/2+y,1/2-z -x,-y,-z +x,1/2-y,1/2+z _cell_length_a 21.507(2) _cell_length_b 18.007(2) _cell_length_c 21.564(2) _cell_angle_alpha 90.00000 _cell_angle_beta 101.227(2) _cell_angle_gamma 90.00000 _cell_volume 8191.4(14) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.521 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2 _cell_measurement_theta_max 26 _cell_measurement_temperature 150 _exptl_absorpt_coefficient_mu 1.819 _exptl_crystal_description block _exptl_crystal_size_max .25 _exptl_crystal_size_mid .15 _exptl_crystal_size_min .15 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .717 _exptl_absorpt_correction_T_max .862 _diffrn_reflns_number 79697 _reflns_number_total 20612 _reflns_Friedel_coverage 0 _reflns_number_gt 15787 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.23 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .028 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 29 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .042 _refine_ls_wR_factor_ref .052 _refine_ls_goodness_of_fit_ref 1.563 _refine_ls_number_reflns 15787 _refine_ls_number_parameters 1150 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment mixed _refine_ls_shift/su_max .09 _refine_diff_density_min -1.676 _refine_diff_density_max 2.524 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 298.66 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 392 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Eu ? 0 8 -.542 3.669 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 69.33 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 37.33 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Eu1 .692776(9) .592931(10) .128152(9) .02538(9) Uani ? ? 1.00000 ? ? Eu2 .754152(9) .414220(10) .080479(9) .02424(9) Uani ? ? 1.00000 ? ? O11 .65884(15) .73742(18) .15142(15) .0432(17) Uani ? ? 1.00000 ? ? C11 .6411(2) .7656(3) .2039(2) .044(2) Uani ? ? 1.00000 ? ? C12 .6848(2) .8086(3) .2472(2) .045(2) Uani ? ? 1.00000 ? ? C13 .6650(3) .8366(3) .3002(2) .052(3) Uani ? ? 1.00000 ? ? C14 .6046(3) .8238(3) .3108(2) .057(3) Uani ? ? 1.00000 ? ? C15 .5618(3) .7830(3) .2672(3) .052(3) Uani ? ? 1.00000 ? ? C16 .5794(2) .7544(2) .2126(2) .041(2) Uani ? ? 1.00000 ? ? C1 .7502(3) .8255(3) .2349(3) .053(3) Uani ? ? 1.00000 ? ? O21 .58908(13) .58377(16) .12321(14) .0326(14) Uani ? ? 1.00000 ? ? C21 .55009(19) .5739(2) .16275(19) .031(2) Uani ? ? 1.00000 ? ? C22 .5176(2) .6351(3) .1833(2) .036(2) Uani ? ? 1.00000 ? ? C23 .4747(2) .6230(3) .2229(2) .043(2) Uani ? ? 1.00000 ? ? C24 .4632(2) .5529(3) .2436(2) .044(2) Uani ? ? 1.00000 ? ? C25 .4953(2) .4932(3) .2245(2) .039(2) Uani ? ? 1.00000 ? ? C26 .53907(19) .5021(2) .1853(2) .033(2) Uani ? ? 1.00000 ? ? C2 .5308(2) .7131(3) .1636(2) .042(2) Uani ? ? 1.00000 ? ? O31 .70576(13) .46627(15) .16005(12) .0279(13) Uani ? ? 1.00000 ? ? C31 .69389(19) .4292(2) .21098(19) .0270(18) Uani ? ? 1.00000 ? ? C32 .6319(2) .4130(2) .2181(2) .033(2) Uani ? ? 1.00000 ? ? C33 .6217(2) .3761(3) .2716(2) .039(2) Uani ? ? 1.00000 ? ? C34 .6717(2) .3549(3) .3191(2) .042(2) Uani ? ? 1.00000 ? ? C35 .7333(2) .3699(2) .3120(2) .038(2) Uani ? ? 1.00000 ? ? C36 .7454(2) .4055(2) .2585(2) .0302(19) Uani ? ? 1.00000 ? ? C3 .57511(19) .4354(2) .1670(2) .032(2) Uani ? ? 1.00000 ? ? O41 .78330(13) .31291(16) .15249(14) .0343(14) Uani ? ? 1.00000 ? ? C41 .8338(2) .2989(2) .1976(2) .032(2) Uani ? ? 1.00000 ? ? C42 .8512(2) .3483(2) .2485(2) .034(2) Uani ? ? 1.00000 ? ? C43 .9049(2) .3344(3) .2952(2) .041(2) Uani ? ? 1.00000 ? ? C44 .9421(2) .2721(3) .2922(2) .044(2) Uani ? ? 1.00000 ? ? C45 .9247(2) .2229(3) .2429(2) .043(2) Uani ? ? 1.00000 ? ? C46 .8711(2) .2340(2) .1956(2) .037(2) Uani ? ? 1.00000 ? ? C4 .8131(2) .4180(2) .2511(2) .032(2) Uani ? ? 1.00000 ? ? O51 .77479(14) .25992(18) .04368(16) .0424(17) Uani ? ? 1.00000 ? ? C51 .8329(2) .2371(2) .0342(2) .036(2) Uani ? ? 1.00000 ? ? C52 .8733(2) .1980(2) .0814(2) .038(2) Uani ? ? 1.00000 ? ? C53 .9334(3) .1785(3) .0708(3) .053(3) Uani ? ? 1.00000 ? ? C54 .9519(3) .1961(4) .0150(3) .064(4) Uani ? ? 1.00000 ? ? C55 .9100(3) .2319(3) -.0329(3) .052(3) Uani ? ? 1.00000 ? ? C56 .8500(2) .2530(2) -.0247(2) .040(2) Uani ? ? 1.00000 ? ? C5 .8539(2) .1781(2) .1432(2) .042(2) Uani ? ? 1.00000 ? ? O61 .76211(14) .41640(15) -.01942(14) .0325(14) Uani ? ? 1.00000 ? ? C61 .7998(2) .4293(2) -.0596(2) .032(2) Uani ? ? 1.00000 ? ? C62 .8233(2) .3697(2) -.0910(2) .039(2) Uani ? ? 1.00000 ? ? C63 .8631(3) .3838(3) -.1333(3) .049(3) Uani ? ? 1.00000 ? ? C64 .8801(3) .4558(3) -.1458(3) .052(3) Uani ? ? 1.00000 ? ? C65 .8573(2) .5142(3) -.1155(2) .044(2) Uani ? ? 1.00000 ? ? C66 .8170(2) .5032(2) -.0726(2) .035(2) Uani ? ? 1.00000 ? ? C6 .8050(2) .2909(2) -.0780(2) .039(2) Uani ? ? 1.00000 ? ? O71 .78000(12) .54217(14) .09100(13) .0283(13) Uani ? ? 1.00000 ? ? C71 .83131(19) .5797(2) .0803(2) .0305(19) Uani ? ? 1.00000 ? ? C72 .8394(2) .5947(2) .0189(2) .036(2) Uani ? ? 1.00000 ? ? C73 .8935(2) .6347(3) .0101(3) .047(3) Uani ? ? 1.00000 ? ? C74 .9395(2) .6569(3) .0615(3) .058(3) Uani ? ? 1.00000 ? ? C75 .9307(2) .6415(3) .1217(3) .049(3) Uani ? ? 1.00000 ? ? C76 .8769(2) .6049(2) .1329(2) .038(2) Uani ? ? 1.00000 ? ? C7 .7934(2) .5681(2) -.0392(2) .033(2) Uani ? ? 1.00000 ? ? O81 .76805(14) .69317(16) .16378(14) .0366(15) Uani ? ? 1.00000 ? ? C81 .8094(2) .7063(2) .2184(2) .039(2) Uani ? ? 1.00000 ? ? C82 .8607(2) .6582(3) .2384(2) .041(2) Uani ? ? 1.00000 ? ? C83 .9025(2) .6717(3) .2952(3) .054(3) Uani ? ? 1.00000 ? ? C84 .8941(3) .7306(3) .3337(3) .067(3) Uani ? ? 1.00000 ? ? C85 .8441(3) .7779(3) .3134(3) .065(3) Uani ? ? 1.00000 ? ? C86 .8019(3) .7685(3) .2557(3) .050(3) Uani ? ? 1.00000 ? ? C8 .8685(2) .5903(2) .1991(2) .038(2) Uani ? ? 1.00000 ? ? O1 .66201(12) .50465(15) .03506(13) .0278(13) Uani ? ? 1.00000 ? ? S1 .60041(5) .48402(6) -.00936(5) .0333(5) Uani ? ? 1.00000 ? ? C101 .6223(2) .4665(3) -.0830(2) .053(3) Uani ? ? 1.00000 ? ? C102 .5595(2) .5694(3) -.0284(2) .040(2) Uani ? ? 1.00000 ? ? O2 .68199(15) .67024(16) .03510(14) .0370(15) Uani ? ? 1.00000 ? ? S2 .69322(6) .75311(6) .02776(6) .0432(6) Uani ? ? 1.00000 ? ? C201 .7335(4) .7582(3) -.0366(4) .080(4) Uani ? ? 1.00000 ? ? C202 .6196(3) .7885(3) -.0121(3) .064(3) Uani ? ? 1.00000 ? ? O3 .69819(17) .59907(18) .23706(15) .0446(17) Uani ? ? 1.00000 ? ? S3 .69838(8) .62613(9) .30393(7) .0381(8) Uani ? ? .720(3) ? ? S3' .7013(3) .5683(3) .3031(2) .063(3) Uani ? ? .280(3) ? ? C301 .6393(3) .5751(5) .3291(3) .079(4) Uani ? ? 1.00000 ? ? C302 .7656(3) .5865(4) .3504(3) .066(4) Uani ? ? 1.00000 ? ? O4 .65824(14) .34360(16) .05901(15) .0376(15) Uani ? ? 1.00000 ? ? S4 .63848(6) .26304(7) .05032(7) .0480(6) Uani ? ? 1.00000 ? ? C401 .5637(3) .2568(4) .0722(4) .088(5) Uani ? ? 1.00000 ? ? C402 .6135(4) .2550(4) -.0332(4) .091(5) Uani ? ? 1.00000 ? ? O5 .86517(14) .41417(17) .10014(16) .0399(16) Uani ? ? 1.00000 ? ? S5 .92732(8) .38163(9) .09252(9) .0396(9) Uani ? ? .680(3) ? ? S5' .93407(17) .4349(2) .1169(2) .045(2) Uani ? ? .320(3) ? ? C501 .9576(2) .4468(4) .0428(3) .059(3) Uani ? ? 1.00000 ? ? C502 .9789(3) .3912(7) .1590(5) .156(8) Uani ? ? 1.00000 ? ? O6 .6389(2) .3951(3) -.3397(2) .084(3) Uani ? ? 1.00000 ? ? S6 .70586(9) .38888(11) -.30176(10) .0839(12) Uani ? ? 1.00000 ? ? C601 .7112(3) .3056(4) -.2578(3) .077(4) Uani ? ? 1.00000 ? ? C602 .7102(4) .4513(4) -.2364(5) .108(6) Uani ? ? 1.00000 ? ? O7 .4870(3) .8812(3) .0409(3) .106(4) Uani ? ? 1.00000 ? ? S7 .50439(14) .92179(14) .10264(11) .0786(15) Uani ? ? .763(4) ? ? S7' .5351(5) .9442(5) .0588(4) .098(6) Uani ? ? .237(4) ? ? C701 .5862(5) .9294(5) .1156(5) .116(6) Uani ? ? 1.00000 ? ? C702 .4838(5) 1.0154(6) .0892(4) .129(7) Uani ? ? 1.00000 ? ? O8 .7072(3) .9394(3) -.0121(2) .097(3) Uani ? ? 1.00000 ? ? S8 .7349(2) 1.00102(14) .02644(14) .152(2) Uani ? ? 1.00000 ? ? C801 .6959(7) 1.0785(6) .0114(7) .181(11) Uani ? ? 1.00000 ? ? C802 .8011(6) 1.0359(6) -.0164(6) .096(8) Uani ? ? .66700 ? ? C802" .735(2) .994(3) .094(2) .22(2) Uiso ? ? .33300 ? ? O9 .9553(12) .9780(14) -.1046(11) .16(2) Uani ? ? .33300 ? ? S9 .9360(4) .9624(5) -.0506(4) .116(5) Uani ? ? .33300 ? ? C901 .8840(11) 1.0377(13) -.0437(11) .087(6) Uiso ? ? .33300 ? ? C902 .9975(12) .9897(14) .0175(10) .080(6) Uiso ? ? .33300 ? ? O0 .9287(9) .9282(11) .1454(9) .243(10) Uiso ? ? .50000 ? ? S0 .92166(17) .8689(2) .0982(2) .102(3) Uani ? ? .50000 ? ? C001 .8540(7) .8239(8) .0982(6) .217(7) Uiso ? ? 1.00000 ? ? C002 .9101(12) .9062(13) .0301(13) .228(16) Uiso ? ? .50000 ? ? O0' .8904(8) .9735(10) .1120(7) .193(7) Uiso ? ? .50000 ? ? S0' .8613(5) .9114(6) .1482(6) .347(18) Uani ? ? .50000 ? ? C002' .9112(11) .8919(10) .2082(12) .181(11) Uiso ? ? .50000 ? ? H11 .719(4) .721(4) .162(4) .12(3) Uiso ? ? 1.00000 ? ? H13 .695(3) .869(3) .328(3) .066(17) Uiso ? ? 1.00000 ? ? H14 .593(2) .839(2) .348(2) .036(12) Uiso ? ? 1.00000 ? ? H15 .518(2) .773(2) .277(2) .037(12) Uiso ? ? 1.00000 ? ? H1a .764(2) .871(3) .257(2) .039(13) Uiso ? ? 1.00000 ? ? H1b .751(2) .835(2) .195(2) .032(12) Uiso ? ? 1.00000 ? ? H23 .453(2) .666(2) .235(2) .039(13) Uiso ? ? 1.00000 ? ? H24 .436(2) .547(3) .270(2) .037(12) Uiso ? ? 1.00000 ? ? H25 .490(2) .450(3) .239(2) .042(13) Uiso ? ? 1.00000 ? ? H2a .545(2) .715(3) .118(2) .057(15) Uiso ? ? 1.00000 ? ? H2b .492(2) .748(2) .155(2) .035(12) Uiso ? ? 1.00000 ? ? H33 .581(2) .367(3) .276(2) .048(14) Uiso ? ? 1.00000 ? ? H34 .665(2) .331(3) .355(2) .045(13) Uiso ? ? 1.00000 ? ? H35 .767(2) .354(2) .341(2) .030(11) Uiso ? ? 1.00000 ? ? H3a .5870(17) .450(2) .1297(18) .019(10) Uiso ? ? 1.00000 ? ? H3b .548(2) .392(2) .159(2) .029(11) Uiso ? ? 1.00000 ? ? H43 .914(2) .371(3) .325(2) .052(15) Uiso ? ? 1.00000 ? ? H44 .974(2) .261(2) .326(2) .036(12) Uiso ? ? 1.00000 ? ? H45 .947(2) .177(3) .238(2) .050(14) Uiso ? ? 1.00000 ? ? H4a .837(2) .446(2) .285(2) .034(12) Uiso ? ? 1.00000 ? ? H4b .816(2) .445(3) .216(2) .037(12) Uiso ? ? 1.00000 ? ? H51 .777(4) .281(4) .095(4) .12(3) Uiso ? ? 1.00000 ? ? H53 .952(2) .143(3) .099(2) .045(13) Uiso ? ? 1.00000 ? ? H54 .996(3) .175(4) .008(3) .09(2) Uiso ? ? 1.00000 ? ? H55 .923(2) .242(3) -.077(2) .046(14) Uiso ? ? 1.00000 ? ? H5a .811(2) .177(2) .1327(19) .029(11) Uiso ? ? 1.00000 ? ? H5b .871(2) .127(3) .159(2) .047(14) Uiso ? ? 1.00000 ? ? H63 .875(2) .340(3) -.151(2) .053(15) Uiso ? ? 1.00000 ? ? H64 .909(2) .462(3) -.176(2) .040(13) Uiso ? ? 1.00000 ? ? H65 .874(2) .567(3) -.120(2) .042(13) Uiso ? ? 1.00000 ? ? H6a .764(3) .287(3) -.069(3) .074(18) Uiso ? ? 1.00000 ? ? H6b .804(2) .261(3) -.116(2) .050(14) Uiso ? ? 1.00000 ? ? H73 .897(2) .646(3) -.034(2) .050(14) Uiso ? ? 1.00000 ? ? H74 .975(3) .681(3) .052(3) .073(18) Uiso ? ? 1.00000 ? ? H75 .962(2) .656(3) .158(2) .045(14) Uiso ? ? 1.00000 ? ? H7a .7555(17) .561(2) -.0275(17) .018(9) Uiso ? ? 1.00000 ? ? H7b .782(2) .607(3) -.068(2) .044(13) Uiso ? ? 1.00000 ? ? H83 .931(2) .643(3) .306(2) .048(14) Uiso ? ? 1.00000 ? ? H84 .920(2) .739(3) .374(3) .062(16) Uiso ? ? 1.00000 ? ? H85 .839(3) .816(3) .333(3) .08(2) Uiso ? ? 1.00000 ? ? H8a .904(2) .563(3) .219(2) .055(15) Uiso ? ? 1.00000 ? ? H8b .835(2) .555(2) .204(2) .036(12) Uiso ? ? 1.00000 ? ? H101a .64598 .42167 -.08139 .08200 Uiso ? ? 1.00000 ? ? H101b .64878 .50653 -.09297 .08200 Uiso ? ? 1.00000 ? ? H101c .58603 .46345 -.11583 .08200 Uiso ? ? 1.00000 ? ? H102a .54387 .58719 .00711 .06100 Uiso ? ? 1.00000 ? ? H102b .52501 .56238 -.06292 .06100 Uiso ? ? 1.00000 ? ? H102c .58776 .60547 -.04004 .06100 Uiso ? ? 1.00000 ? ? H201a .70495 .75022 -.07575 .08700 Uiso ? ? 1.00000 ? ? H201b .76658 .72220 -.03227 .08700 Uiso ? ? 1.00000 ? ? H201c .75235 .80664 -.03817 .08700 Uiso ? ? 1.00000 ? ? H202a .58970 .78964 .01619 .09500 Uiso ? ? 1.00000 ? ? H202b .60196 .75743 -.04707 .09500 Uiso ? ? 1.00000 ? ? H202c .62385 .83742 -.02686 .09500 Uiso ? ? 1.00000 ? ? H301a .64933 .52249 .33062 .09500 Uiso ? ? .720(3) ? ? H301b .59938 .58074 .30033 .09500 Uiso ? ? .720(3) ? ? H301c .63405 .58975 .37007 .09500 Uiso ? ? .720(3) ? ? H302a .76078 .53385 .35241 .08100 Uiso ? ? .720(3) ? ? H302b .77227 .60617 .39212 .08100 Uiso ? ? .720(3) ? ? H302c .80210 .59683 .33261 .08100 Uiso ? ? .720(3) ? ? H301'a .63144 .62410 .33879 .09500 Uiso ? ? .280(3) ? ? H301'b .64171 .54448 .36637 .09500 Uiso ? ? .280(3) ? ? H301'c .60385 .55635 .29815 .09500 Uiso ? ? .280(3) ? ? H302'a .76738 .63758 .36045 .08100 Uiso ? ? .280(3) ? ? H302'b .80086 .57395 .33118 .08100 Uiso ? ? .280(3) ? ? H302'c .76883 .55805 .38834 .08100 Uiso ? ? .280(3) ? ? H401a .53067 .27044 .03862 .09900 Uiso ? ? 1.00000 ? ? H401b .56244 .28993 .10760 .09900 Uiso ? ? 1.00000 ? ? H401c .55648 .20765 .08593 .09900 Uiso ? ? 1.00000 ? ? H402a .64824 .25482 -.05552 .13100 Uiso ? ? 1.00000 ? ? H402b .58512 .29444 -.05133 .13100 Uiso ? ? 1.00000 ? ? H402c .58979 .21080 -.04409 .13100 Uiso ? ? 1.00000 ? ? H501a .95670 .49607 .05963 .07400 Uiso ? ? .680(3) ? ? H501b .93236 .44616 .00132 .07400 Uiso ? ? .680(3) ? ? H501c 1.00021 .43492 .04060 .07400 Uiso ? ? .680(3) ? ? H502a .98623 .44622 .16802 .04900 Uiso ? ? .680(3) ? ? H502b 1.01875 .37158 .15763 .17600 Uiso ? ? .680(3) ? ? H502c .96357 .37305 .19447 .17600 Uiso ? ? .680(3) ? ? H501'a .96314 .40034 .02468 .07400 Uiso ? ? .320(3) ? ? H501'b .99665 .47409 .04876 .07400 Uiso ? ? .320(3) ? ? H501'c .92606 .47467 .01489 .07400 Uiso ? ? .320(3) ? ? H502'a .98491 .34672 .14372 .17600 Uiso ? ? .320(3) ? ? H502'b .96552 .38954 .19944 .17600 Uiso ? ? .320(3) ? ? H502'c 1.01902 .42018 .16761 .17600 Uiso ? ? .320(3) ? ? H601a .70971 .26375 -.28511 .10600 Uiso ? ? 1.00000 ? ? H601b .74964 .30429 -.22732 .10600 Uiso ? ? 1.00000 ? ? H601c .67633 .30214 -.23607 .10600 Uiso ? ? 1.00000 ? ? H602a .70739 .50189 -.25007 .14100 Uiso ? ? 1.00000 ? ? H602b .67501 .44265 -.21484 .14100 Uiso ? ? 1.00000 ? ? H602c .74830 .44480 -.20607 .14100 Uiso ? ? 1.00000 ? ? H701a .59990 .95391 .08108 .13900 Uiso ? ? .763(4) ? ? H701b .60593 .88060 .11959 .13900 Uiso ? ? .763(4) ? ? H701c .60259 .95609 .15348 .13900 Uiso ? ? .763(4) ? ? H702a .49684 1.03463 .05234 .15300 Uiso ? ? .763(4) ? ? H702b .50402 1.04641 .12465 .15300 Uiso ? ? .763(4) ? ? H702c .43906 1.02298 .08456 .15300 Uiso ? ? .763(4) ? ? H701'a .56993 .92521 .15252 .13900 Uiso ? ? .237(4) ? ? H701'b .61772 .96839 .12070 .13900 Uiso ? ? .237(4) ? ? H701'c .60851 .88366 .10953 .13900 Uiso ? ? .237(4) ? ? H702'a .47102 .99970 .12655 .15300 Uiso ? ? .237(4) ? ? H702'b .44722 1.02742 .05790 .15300 Uiso ? ? .237(4) ? ? H702'c .50728 1.06228 .09916 .15300 Uiso ? ? .237(4) ? ? H801a .68481 1.08979 -.03208 .23000 Uiso ? ? 1.00000 ? ? H801b .71760 1.12012 .03349 .23000 Uiso ? ? 1.00000 ? ? H801c .65474 1.07590 .02670 .23000 Uiso ? ? 1.00000 ? ? H802a .78368 1.04709 -.05969 .14000 Uiso ? ? .66700 ? ? H802b .83289 .99860 -.01522 .14000 Uiso ? ? .66700 ? ? H802c .82054 1.07969 .00345 .14000 Uiso ? ? .66700 ? ? H802"a .77249 .96310 .11310 .26700 Uiso ? ? .33300 ? ? H802"b .70062 .97994 .10498 .26700 Uiso ? ? .33300 ? ? H802"c .74922 1.04458 .11385 .26700 Uiso ? ? .33300 ? ? H901a .84808 1.03195 -.07647 .18100 Uiso ? ? .33300 ? ? H901b .90581 1.08225 -.05037 .18100 Uiso ? ? .33300 ? ? H901c .87350 1.03708 -.00417 .18100 Uiso ? ? .33300 ? ? H902a 1.00900 1.04525 .00576 .11300 Uiso ? ? .33300 ? ? H902b 1.03230 .96386 .02271 .11300 Uiso ? ? .33300 ? ? H902c .97774 .99929 .05262 .11300 Uiso ? ? .33300 ? ? H001a .82271 .85389 .10344 .28200 Uiso ? ? .50000 ? ? H001b .86213 .78446 .12918 .28200 Uiso ? ? .50000 ? ? H001c .84295 .79734 .05684 .28200 Uiso ? ? .50000 ? ? H002a .87135 .93802 .03720 .55200 Uiso ? ? .50000 ? ? H002b .91017 .88198 .00545 .55200 Uiso ? ? .50000 ? ? H002c .94388 .94869 .04338 .55200 Uiso ? ? .50000 ? ? H001'a .89457 .81170 .08429 .28200 Uiso ? ? .50000 ? ? H001'b .82268 .82515 .06021 .28200 Uiso ? ? .50000 ? ? H001'c .84581 .78106 .12221 .28200 Uiso ? ? .50000 ? ? H002'a .94280 .87618 .19867 .24400 Uiso ? ? .50000 ? ? H002'b .88415 .85814 .22800 .24400 Uiso ? ? .50000 ? ? H002'c .91087 .93837 .23124 .24400 Uiso ? ? .50000 ? ? 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 Eu1 .02517(10) .02452(10) .02608(10) .00060(7) .00409(7) -.00063(7) Eu2 .02136(10) .02374(10) .02836(11) -.00192(7) .00670(7) -.00097(7) O11 .0444(18) .0436(18) .0400(18) .0021(15) .0045(14) -.0102(14) C11 .051(3) .034(2) .044(3) .008(2) .002(2) -.005(2) C12 .056(3) .031(2) .044(3) .008(2) .000(2) -.007(2) C13 .075(4) .032(2) .044(3) .008(2) -.001(3) -.011(2) C14 .076(4) .051(3) .041(3) .019(3) .005(3) -.015(2) C15 .063(3) .043(3) .050(3) .016(2) .013(3) -.008(2) C16 .052(3) .032(2) .038(2) .011(2) .004(2) -.0026(18) C1 .066(4) .030(2) .058(3) -.007(2) .004(3) -.012(2) O21 .0294(15) .0370(16) .0325(15) .0045(12) .0085(12) -.0008(12) C21 .024(2) .043(2) .026(2) .0037(17) .0019(15) -.0021(17) C22 .031(2) .045(2) .030(2) .0076(18) .0017(17) -.0042(18) C23 .037(2) .057(3) .036(2) .011(2) .007(2) -.009(2) C24 .033(2) .067(3) .033(2) .006(2) .011(2) -.003(2) C25 .031(2) .052(3) .033(2) -.003(2) .0077(18) -.001(2) C26 .023(2) .046(2) .029(2) .0029(17) .0036(16) -.0028(18) C2 .043(3) .043(3) .039(3) .015(2) .004(2) -.001(2) O31 .0299(14) .0276(14) .0268(14) .0016(11) .0068(11) .0027(11) C31 .029(2) .0234(18) .030(2) .0024(15) .0094(16) .0028(15) C32 .034(2) .029(2) .037(2) .0032(17) .0102(18) .0012(17) C33 .036(2) .042(2) .044(3) .0027(19) .019(2) .006(2) C34 .053(3) .040(2) .036(2) .008(2) .018(2) .010(2) C35 .045(3) .035(2) .034(2) .010(2) .008(2) .0076(18) C36 .031(2) .026(2) .032(2) .0031(16) .0048(16) .0020(16) C3 .026(2) .037(2) .035(2) -.0026(16) .0101(17) -.0002(17) O41 .0302(15) .0294(15) .0434(17) .0010(12) .0077(13) .0036(12) C41 .028(2) .030(2) .041(2) .0021(16) .0131(18) .0104(17) C42 .029(2) .035(2) .041(2) .0065(17) .0116(18) .0110(18) C43 .036(2) .045(3) .041(3) .006(2) .010(2) .008(2) C44 .038(2) .055(3) .039(3) .015(2) .007(2) .016(2) C45 .043(3) .041(3) .050(3) .017(2) .019(2) .019(2) C46 .037(2) .035(2) .043(3) .0070(18) .018(2) .0102(19) C4 .031(2) .028(2) .036(2) .0020(16) .0009(17) .0055(16) O51 .0317(16) .0468(19) .053(2) .0056(14) .0186(14) .0099(15) C51 .040(2) .022(2) .047(3) -.0040(17) .013(2) -.0048(18) C52 .038(2) .028(2) .051(3) .0012(18) .014(2) -.0024(19) C53 .049(3) .060(3) .052(3) .021(3) .013(2) -.001(3) C54 .054(3) .088(5) .056(4) .025(3) .025(3) .000(3) C55 .049(3) .064(3) .048(3) .010(3) .021(2) -.003(3) C56 .043(3) .032(2) .046(3) -.0021(19) .014(2) -.0080(19) C5 .040(3) .030(2) .059(3) .0070(18) .015(2) .008(2) O61 .0343(15) .0328(15) .0325(15) -.0014(12) .0116(12) -.0017(12) C61 .030(2) .035(2) .031(2) .0005(17) .0097(17) .0001(17) C62 .042(3) .036(2) .042(3) -.0006(19) .015(2) -.0039(19) C63 .057(3) .045(3) .052(3) .001(2) .030(3) -.008(2) C64 .058(3) .051(3) .057(3) -.001(2) .036(3) -.002(2) C65 .049(3) .034(2) .056(3) .000(2) .027(2) .006(2) C66 .031(2) .036(2) .039(2) .0012(17) .0121(18) .0013(18) C6 .044(3) .036(2) .040(3) -.001(2) .012(2) -.0072(19) O71 .0252(14) .0246(13) .0358(15) -.0059(11) .0077(12) -.0039(11) C71 .0244(19) .026(2) .041(2) -.0037(15) .0078(17) -.0026(16) C72 .039(2) .026(2) .043(2) .0002(17) .006(2) -.0055(18) C73 .049(3) .043(3) .055(3) -.012(2) .025(2) -.000(2) C74 .040(3) .059(3) .079(4) -.027(2) .023(3) -.011(3) C75 .035(2) .046(3) .065(3) -.016(2) .005(2) -.013(2) C76 .029(2) .032(2) .050(3) -.0073(17) .003(2) -.003(2) C7 .033(2) .031(2) .037(2) .0018(17) .0123(18) .0026(17) O81 .0391(17) .0292(15) .0384(17) -.0022(13) -.0002(13) -.0040(12) C81 .041(2) .031(2) .042(3) -.0086(18) .002(2) -.0063(18) C82 .037(2) .036(2) .046(3) -.0101(19) .003(2) -.007(2) C83 .044(3) .050(3) .059(3) -.000(2) -.010(2) -.011(2) C84 .064(4) .063(4) .061(4) -.001(3) -.020(3) -.027(3) C85 .069(4) .052(3) .068(4) -.004(3) -.004(3) -.027(3) C86 .052(3) .037(3) .057(3) -.006(2) -.003(2) -.012(2) C8 .031(2) .034(2) .044(3) -.0036(18) -.0019(18) -.0045(19) O1 .0240(13) .0286(14) .0293(14) -.0014(11) .0015(11) -.0024(11) S1 .0267(5) .0353(5) .0362(6) -.0029(4) .0021(4) .0013(4) C101 .043(3) .077(4) .033(3) .014(3) -.002(2) -.017(2) C102 .034(2) .045(3) .040(3) .008(2) .002(2) .001(2) O2 .0478(18) .0273(15) .0351(16) -.0041(13) .0060(14) .0030(12) S2 .0540(7) .0294(5) .0470(7) -.0031(5) .0120(6) .0037(5) C201 .123(6) .039(3) .095(5) .009(3) .062(5) .012(3) C202 .077(4) .038(3) .071(4) .010(3) -.001(3) .005(3) O3 .062(2) .0430(18) .0281(16) -.0017(16) .0073(15) -.0037(13) S3 .0521(10) .0329(8) .0279(8) .0046(7) .0047(7) -.0039(6) S3' .108(5) .047(3) .034(2) .026(3) .016(3) .001(2) C301 .066(4) .134(7) .039(3) -.012(4) .014(3) -.007(4) C302 .063(4) .090(5) .042(3) .012(3) .004(3) -.003(3) O4 .0289(15) .0294(15) .054(2) -.0062(12) .0077(14) -.0049(13) S4 .0367(6) .0313(6) .0799(9) -.0066(5) .0206(6) -.0065(6) C401 .056(4) .051(4) .169(8) -.022(3) .055(5) -.025(4) C402 .098(6) .083(5) .085(5) -.027(4) .004(4) -.036(4) O5 .0237(14) .0428(18) .055(2) .0004(13) .0112(14) .0078(15) S5 .0291(8) .0316(8) .0599(12) -.0009(6) .0133(7) .0011(7) S5' .0292(17) .043(2) .067(3) -.0026(15) .0158(17) -.0010(18) C501 .035(3) .086(4) .059(3) .003(3) .021(2) .025(3) C502 .028(3) .289(14) .146(8) -.014(5) .000(4) .145(9) O6 .091(3) .092(3) .069(3) .047(3) .016(3) .001(3) S6 .0729(11) .0810(12) .1121(15) .0364(9) .0531(11) .0364(11) C601 .087(5) .069(4) .076(5) .025(4) .021(4) .014(3) C602 .076(5) .060(4) .170(9) .014(4) -.023(5) -.011(5) O7 .132(5) .080(4) .096(4) -.030(3) -.001(4) -.027(3) S7 .102(2) .0863(17) .0503(12) -.0110(14) .0209(12) -.0000(11) S7' .151(9) .084(6) .050(4) .030(6) -.005(5) -.006(4) C701 .113(7) .076(5) .138(8) -.008(5) -.028(6) -.028(5) C702 .167(9) .144(8) .065(5) .073(7) -.007(5) -.046(5) O8 .163(5) .053(3) .077(3) -.025(3) .028(3) -.021(2) S8 .257(4) .0680(14) .114(2) .034(2) -.008(2) -.0079(13) C801 .233(15) .072(6) .210(14) -.015(8) -.022(12) .022(7) C802 .111(9) .070(7) .116(10) -.038(7) .045(8) -.032(7) O9 .17(2) .18(2) .134(19) .017(18) .031(16) -.018(17) S9 .103(5) .120(6) .124(6) -.011(5) .017(5) -.042(5) S0 .050(2) .090(3) .165(5) -.0053(19) .018(2) .046(3) S0' .302(16) .337(19) .45(2) -.053(13) .191(16) .123(16) # 5. Molecular Geometry #---------------------- 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 #<< enter YES for value to be published Eu1 O21 . . 2.218(3) ? Eu1 O31 . . 2.383(3) ? Eu1 O71 . . 2.363(3) ? Eu1 O81 . . 2.446(3) ? Eu1 O1 . . 2.545(3) ? Eu1 O2 . . 2.416(3) ? Eu1 O3 . . 2.331(3) ? Eu2 O31 . . 2.367(3) ? Eu2 O41 . . 2.399(3) ? Eu2 O61 . . 2.194(3) ? Eu2 O71 . . 2.371(3) ? Eu2 O1 . . 2.604(3) ? Eu2 O4 . . 2.391(3) ? Eu2 O5 . . 2.342(3) ? O11 C11 . . 1.362(6) ? O11 H11 . . 1.30(7) ? C11 C12 . . 1.417(7) ? C11 C16 . . 1.391(7) ? C12 C13 . . 1.390(8) ? C12 C1 . . 1.514(8) ? C13 C14 . . 1.380(9) ? C13 H13 . . .99(5) ? C14 C15 . . 1.390(7) ? C14 H14 . . .92(5) ? C15 C16 . . 1.404(8) ? C15 H15 . . 1.03(5) ? C16 C2 . . 1.527(6) ? C1 C86 . . 1.515(7) ? C1 H1a . . .96(4) ? C1 H1b . . .87(4) ? O21 C21 . . 1.319(5) ? C21 C22 . . 1.422(6) ? C21 C26 . . 1.417(6) ? C22 C23 . . 1.390(7) ? C22 C2 . . 1.510(7) ? C23 C24 . . 1.379(8) ? C23 H23 . . .97(5) ? C24 C25 . . 1.383(7) ? C24 H24 . . .89(5) ? C25 C26 . . 1.393(7) ? C25 H25 . . .86(5) ? C26 C3 . . 1.523(6) ? C2 H2a . . 1.09(5) ? C2 H2b . . 1.04(4) ? O31 C31 . . 1.351(5) ? C31 C32 . . 1.403(6) ? C31 C36 . . 1.421(5) ? C32 C33 . . 1.385(7) ? C32 C3 . . 1.531(5) ? C33 C34 . . 1.386(6) ? C33 H33 . . .91(5) ? C34 C35 . . 1.389(7) ? C34 H34 . . .93(5) ? C35 C36 . . 1.388(6) ? C35 H35 . . .90(4) ? C36 C4 . . 1.512(6) ? C3 H3a . . .93(4) ? C3 H3b . . .98(4) ? O41 C41 . . 1.334(5) ? O41 H51 . . 1.34(8) ? C41 C42 . . 1.406(6) ? C41 C46 . . 1.423(6) ? C42 C43 . . 1.398(6) ? C42 C4 . . 1.507(6) ? C43 C44 . . 1.387(7) ? C43 H43 . . .91(5) ? C44 C45 . . 1.379(7) ? C44 H44 . . .92(4) ? C45 C46 . . 1.397(6) ? C45 H45 . . .97(5) ? C46 C5 . . 1.504(6) ? C4 H4a . . .94(4) ? C4 H4b . . .92(5) ? O51 C51 . . 1.368(6) ? O51 H51 . . 1.17(8) ? C51 C52 . . 1.396(6) ? C51 C56 . . 1.419(7) ? C52 C53 . . 1.399(8) ? C52 C5 . . 1.516(8) ? C53 C54 . . 1.377(9) ? C53 H53 . . .91(5) ? C54 C55 . . 1.389(8) ? C54 H54 . . 1.06(7) ? C55 C56 . . 1.389(8) ? C55 H55 . . 1.06(5) ? C56 C6 . . 1.512(6) ? C5 H5a . . .90(4) ? C5 H5b . . 1.02(5) ? O61 C61 . . 1.318(6) ? C61 C62 . . 1.414(7) ? C61 C66 . . 1.424(6) ? C62 C63 . . 1.389(8) ? C62 C6 . . 1.512(6) ? C63 C64 . . 1.390(8) ? C63 H63 . . .93(5) ? C64 C65 . . 1.378(8) ? C64 H64 . . .99(5) ? C65 C66 . . 1.399(7) ? C65 H65 . . 1.02(5) ? C66 C7 . . 1.512(6) ? C6 H6a . . .94(6) ? C6 H6b . . .98(5) ? O71 C71 . . 1.352(5) ? C71 C72 . . 1.395(7) ? C71 C76 . . 1.423(6) ? C72 C73 . . 1.411(7) ? C72 C7 . . 1.514(6) ? C73 C74 . . 1.393(7) ? C73 H73 . . 1.00(5) ? C74 C75 . . 1.377(9) ? C74 H74 . . .94(6) ? C75 C76 . . 1.393(7) ? C75 H75 . . .97(4) ? C76 C8 . . 1.496(7) ? C7 H7a . . .91(4) ? C7 H7b . . .94(5) ? O81 C81 . . 1.351(5) ? O81 H11 . . 1.17(8) ? C81 C82 . . 1.404(6) ? C81 C86 . . 1.406(7) ? C82 C83 . . 1.392(7) ? C82 C8 . . 1.516(7) ? C83 C84 . . 1.380(9) ? C83 H83 . . .81(5) ? C84 C85 . . 1.375(8) ? C84 H84 . . .94(5) ? C85 C86 . . 1.400(8) ? C85 H85 . . .82(6) ? C8 H8a . . .94(5) ? C8 H8b . . .98(5) ? O1 S1 . . 1.522(3) ? S1 C101 . . 1.771(5) ? S1 C102 . . 1.779(5) ? C101 H101a . . .951(6) ? C101 H101b . . .969(6) ? C101 H101c . . .947(5) ? C102 H102a . . .950(5) ? C102 H102b . . .952(4) ? C102 H102c . . .956(5) ? O2 S2 . . 1.525(3) ? S2 C201 . . 1.775(9) ? S2 C202 . . 1.766(6) ? C201 H201a . . .953(7) ? C201 H201b . . .954(7) ? C201 H201c . . .966(6) ? C202 H202a . . .970(7) ? C202 H202b . . .956(6) ? C202 H202c . . .947(6) ? O3 S3 . . 1.521(4) ? O3 S3' . . 1.516(6) ? S3 S3' . . 1.043(5) ? S3 C301 . . 1.740(8) ? S3 C302 . . 1.743(6) ? S3' C301 . . 1.551(10) ? S3' C302 . . 1.584(8) ? S3' H301a . . 1.595(6) ? S3' H302a . . 1.619(6) ? C301 H301a . . .970(8) ? C301 H301b . . .961(6) ? C301 H301c . . .949(7) ? C301 H301'a . . .930(8) ? C301 H301'b . . .967(7) ? C301 H301'c . . .970(6) ? C302 H302a . . .955(7) ? C302 H302b . . .952(6) ? C302 H302c . . .956(7) ? C302 H302'a . . .944(7) ? C302 H302'b . . .959(7) ? C302 H302'c . . .956(6) ? O4 S4 . . 1.513(3) ? S4 C401 . . 1.765(8) ? S4 C402 . . 1.782(8) ? C401 H401a . . .944(7) ? C401 H401b . . .973(8) ? C401 H401c . . .955(7) ? C402 H402a . . .964(9) ? C402 H402b . . .968(8) ? C402 H402c . . .950(8) ? O5 S5 . . 1.497(4) ? O5 S5' . . 1.503(5) ? S5 S5' . . 1.091(4) ? S5 C501 . . 1.794(7) ? S5 C502 . . 1.642(9) ? S5 H502'a . . 1.6174(16) ? S5' C501 . . 1.781(8) ? S5' C502 . . 1.425(10) ? S5' H502a . . 1.425(4) ? C501 H501a . . .961(7) ? C501 H501b . . .952(5) ? C501 H501c . . .951(5) ? C501 H501'a . . .940(7) ? C501 H501'b . . .960(6) ? C501 H501'c . . .957(5) ? C502 H502a . . 1.015(13) ? C502 H502b . . .933(8) ? C502 H502c . . .948(11) ? C502 H502'a . . .886(13) ? C502 H502'b . . .970(10) ? C502 H502'c . . .994(9) ? O6 S6 . . 1.517(5) ? S6 C601 . . 1.766(7) ? S6 C602 . . 1.790(10) ? C601 H601a . . .954(7) ? C601 H601b . . .951(7) ? C601 H601c . . .960(8) ? C602 H602a . . .956(8) ? C602 H602b . . .975(10) ? C602 H602c . . .951(8) ? O7 S7 . . 1.500(6) ? O7 S7' . . 1.532(12) ? S7 S7' . . 1.317(11) ? S7 C701 . . 1.733(10) ? S7 C702 . . 1.753(11) ? S7 H701'a . . 1.599(2) ? S7' C701 . . 1.502(13) ? S7' C702 . . 1.890(15) ? S7' H701a . . 1.395(11) ? C701 H701a . . .959(11) ? C701 H701b . . .971(9) ? C701 H701c . . .955(10) ? C701 H701'a . . .934(11) ? C701 H701'b . . .967(9) ? C701 H701'c . . .973(9) ? C702 H702a . . .956(9) ? C702 H702b . . .978(9) ? C702 H702c . . .959(11) ? C702 H702'a . . .945(9) ? C702 H702'b . . .956(9) ? C702 H702'c . . .985(10) ? O8 S8 . . 1.444(5) ? S8 C801 . . 1.628(12) ? S8 C802 . . 1.945(15) ? S8 C802" . . 1.46(5) ? C801 H801a . . .943(15) ? C801 H801b . . .959(12) ? C801 H801c . . 1.005(17) ? C802 C901 . . 1.98(3) ? C802 H802a . . .957(13) ? C802 H802b . . .956(12) ? C802 H802c . . .954(11) ? C802" H802"a . . 1.00(5) ? C802" H802"b . . .85(5) ? C802" H802"c . . 1.04(5) ? O9 S9 . . 1.34(3) ? S9 C901 . . 1.78(3) ? S9 C902 . . 1.84(2) ? S9 C902 . '3 775' 1.70(3) ? S9 H902a . '3 775' 1.382(7) ? S9 H902b . '3 775' 1.559(8) ? C901 H901a . . .95(2) ? C901 H901b . . .95(2) ? C901 H901c . . .92(3) ? C902 H902a . . 1.07(3) ? C902 H902b . . .87(3) ? C902 H902c . . .95(3) ? C902 C902 . '3 775' .87(3) ? C902 H902a . '3 775' .80(2) ? C902 H902b . '3 775' 1.28(2) ? O0 S0 . . 1.46(2) ? O0 O0' . . 1.28(2) ? O0 S0' . . 1.49(2) ? O0 C002' . . 1.61(3) ? O0 H002'a . . 1.47(2) ? S0 C001 . . 1.666(16) ? S0 C002 . . 1.59(3) ? S0 O0' . . 2.040(18) ? S0 S0' . . 1.994(13) ? S0 H001'a . . 1.193(4) ? C001 S0' . . 1.898(18) ? C001 H001a . . .887(15) ? C001 H001b . . .966(14) ? C001 H001c . . .999(13) ? C001 H001'a . . 1.001(16) ? C001 H001'b . . .955(12) ? C001 H001'c . . .963(15) ? C002 H002a . . 1.05(3) ? C002 H002b . . .69(3) ? C002 H002c . . 1.06(2) ? O0' S0' . . 1.56(2) ? S0' C002' . . 1.55(2) ? S0' H001a . . 1.543(11) ? C002' H002'a . . .80(2) ? C002' H002'b . . .99(2) ? C002' H002'c . . .97(2) ? H301a H301'b . . .90948(7) ? H301b H301'c . . .45398(5) ? H301c H301'a . . .90883(7) ? H301c H301'b . . .83853(9) ? H302a H302'c . . .87632(7) ? H302b H302'a . . .87715(6) ? H302b H302'c . . .87212(10) ? H302c H302'b . . .41363(5) ? H501b H501'c . . .61886(5) ? H501c H501'b . . .73455(8) ? H502a H502'c . . .84835(6) ? H502b H502'a . . .85735(6) ? H502b H502'c . . .90096(9) ? H502c H502'b . . .31570(3) ? H701a H701'b . . .90405(7) ? H701b H701'c . . .24055(2) ? H701c H701'a . . .89295(6) ? H701c H701'b . . .86265(6) ? H702b H702'c . . .63539(5) ? H702c H702'b . . .63795(5) ? H902a H902b . '3 775' .99017(7) ? H001b H001'c . . .35916(3) ? H001c H001'b . . .67708(5) ? 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 #<< enter YES for value to be published O21 Eu1 O31 . . . 90.17(10) ? O21 Eu1 O71 . . . 144.32(10) ? O21 Eu1 O81 . . . 131.89(10) ? O21 Eu1 O1 . . . 79.11(10) ? O21 Eu1 O2 . . . 94.01(11) ? O21 Eu1 O3 . . . 84.52(12) ? O31 Eu1 O71 . . . 70.82(10) ? O31 Eu1 O81 . . . 125.62(9) ? O31 Eu1 O1 . . . 68.14(9) ? O31 Eu1 O2 . . . 141.10(10) ? O31 Eu1 O3 . . . 76.97(10) ? O71 Eu1 O81 . . . 82.61(10) ? O71 Eu1 O1 . . . 65.95(9) ? O71 Eu1 O2 . . . 84.00(10) ? O71 Eu1 O3 . . . 118.21(11) ? O81 Eu1 O1 . . . 139.74(10) ? O81 Eu1 O2 . . . 77.66(10) ? O81 Eu1 O3 . . . 75.43(11) ? O1 Eu1 O2 . . . 74.73(9) ? O1 Eu1 O3 . . . 141.12(10) ? O2 Eu1 O3 . . . 141.93(11) ? O31 Eu2 O41 . . . 85.89(10) ? O31 Eu2 O61 . . . 146.52(10) ? O31 Eu2 O71 . . . 70.96(10) ? O31 Eu2 O1 . . . 67.37(9) ? O31 Eu2 O4 . . . 82.33(10) ? O31 Eu2 O5 . . . 116.46(10) ? O41 Eu2 O61 . . . 126.06(11) ? O41 Eu2 O71 . . . 130.57(9) ? O41 Eu2 O1 . . . 143.41(10) ? O41 Eu2 O4 . . . 80.08(10) ? O41 Eu2 O5 . . . 75.74(10) ? O61 Eu2 O71 . . . 90.85(10) ? O61 Eu2 O1 . . . 79.55(10) ? O61 Eu2 O4 . . . 92.79(11) ? O61 Eu2 O5 . . . 84.61(11) ? O71 Eu2 O1 . . . 64.87(8) ? O71 Eu2 O4 . . . 135.48(9) ? O71 Eu2 O5 . . . 76.78(10) ? O1 Eu2 O4 . . . 72.25(9) ? O1 Eu2 O5 . . . 137.95(10) ? O4 Eu2 O5 . . . 147.73(10) ? C11 O11 H11 . . . 112(3) ? O11 C11 C12 . . . 119.6(5) ? O11 C11 C16 . . . 119.1(4) ? C12 C11 C16 . . . 121.2(5) ? C11 C12 C13 . . . 118.0(5) ? C11 C12 C1 . . . 120.9(5) ? C13 C12 C1 . . . 121.0(4) ? C12 C13 C14 . . . 121.6(5) ? C12 C13 H13 . . . 116(4) ? C14 C13 H13 . . . 122(4) ? C13 C14 C15 . . . 119.8(5) ? C13 C14 H14 . . . 121(3) ? C15 C14 H14 . . . 119(3) ? C14 C15 C16 . . . 120.6(5) ? C14 C15 H15 . . . 118(2) ? C16 C15 H15 . . . 122(2) ? C11 C16 C15 . . . 118.7(4) ? C11 C16 C2 . . . 121.4(4) ? C15 C16 C2 . . . 119.9(5) ? C12 C1 C86 . . . 117.7(4) ? C12 C1 H1a . . . 107(3) ? C12 C1 H1b . . . 114(3) ? C86 C1 H1a . . . 107(3) ? C86 C1 H1b . . . 106(3) ? H1a C1 H1b . . . 105(4) ? Eu1 O21 C21 . . . 137.6(2) ? O21 C21 C22 . . . 120.7(4) ? O21 C21 C26 . . . 121.0(4) ? C22 C21 C26 . . . 118.4(4) ? C21 C22 C23 . . . 119.7(4) ? C21 C22 C2 . . . 120.2(4) ? C23 C22 C2 . . . 120.1(4) ? C22 C23 C24 . . . 121.7(5) ? C22 C23 H23 . . . 117(3) ? C24 C23 H23 . . . 121(3) ? C23 C24 C25 . . . 119.0(5) ? C23 C24 H24 . . . 120(3) ? C25 C24 H24 . . . 121(3) ? C24 C25 C26 . . . 121.8(5) ? C24 C25 H25 . . . 119(3) ? C26 C25 H25 . . . 119(3) ? C21 C26 C25 . . . 119.5(4) ? C21 C26 C3 . . . 120.2(4) ? C25 C26 C3 . . . 120.3(4) ? C16 C2 C22 . . . 113.5(4) ? C16 C2 H2a . . . 109(3) ? C16 C2 H2b . . . 104(2) ? C22 C2 H2a . . . 113(3) ? C22 C2 H2b . . . 115(3) ? H2a C2 H2b . . . 101(4) ? Eu1 O31 Eu2 . . . 102.30(11) ? Eu1 O31 C31 . . . 132.6(2) ? Eu2 O31 C31 . . . 125.0(2) ? O31 C31 C32 . . . 121.7(3) ? O31 C31 C36 . . . 119.4(4) ? C32 C31 C36 . . . 118.9(4) ? C31 C32 C33 . . . 119.9(4) ? C31 C32 C3 . . . 120.5(4) ? C33 C32 C3 . . . 119.6(4) ? C32 C33 C34 . . . 121.5(4) ? C32 C33 H33 . . . 119(3) ? C34 C33 H33 . . . 120(3) ? C33 C34 C35 . . . 118.9(4) ? C33 C34 H34 . . . 121(3) ? C35 C34 H34 . . . 120(3) ? C34 C35 C36 . . . 121.3(4) ? C34 C35 H35 . . . 121(3) ? C36 C35 H35 . . . 118(3) ? C31 C36 C35 . . . 119.5(4) ? C31 C36 C4 . . . 120.7(4) ? C35 C36 C4 . . . 119.8(4) ? C26 C3 C32 . . . 113.3(3) ? C26 C3 H3a . . . 104(2) ? C26 C3 H3b . . . 111(3) ? C32 C3 H3a . . . 113(2) ? C32 C3 H3b . . . 107(2) ? H3a C3 H3b . . . 109(3) ? Eu2 O41 C41 . . . 133.6(3) ? Eu2 O41 H51 . . . 76(3) ? C41 O41 H51 . . . 121(3) ? O41 C41 C42 . . . 120.4(4) ? O41 C41 C46 . . . 121.1(4) ? C42 C41 C46 . . . 118.5(4) ? C41 C42 C43 . . . 120.4(4) ? C41 C42 C4 . . . 119.5(3) ? C43 C42 C4 . . . 120.1(4) ? C42 C43 C44 . . . 121.0(4) ? C42 C43 H43 . . . 114(3) ? C44 C43 H43 . . . 125(3) ? C43 C44 C45 . . . 118.8(4) ? C43 C44 H44 . . . 120(3) ? C45 C44 H44 . . . 121(3) ? C44 C45 C46 . . . 122.2(4) ? C44 C45 H45 . . . 125(3) ? C46 C45 H45 . . . 113(3) ? C41 C46 C45 . . . 119.0(4) ? C41 C46 C5 . . . 121.0(4) ? C45 C46 C5 . . . 120.0(4) ? C36 C4 C42 . . . 115.0(3) ? C36 C4 H4a . . . 113(3) ? C36 C4 H4b . . . 112(3) ? C42 C4 H4a . . . 105(3) ? C42 C4 H4b . . . 107(3) ? H4a C4 H4b . . . 104(4) ? C51 O51 H51 . . . 112(4) ? O51 C51 C52 . . . 120.0(4) ? O51 C51 C56 . . . 118.5(4) ? C52 C51 C56 . . . 121.5(4) ? C51 C52 C53 . . . 118.1(5) ? C51 C52 C5 . . . 121.4(4) ? C53 C52 C5 . . . 120.4(4) ? C52 C53 C54 . . . 121.2(5) ? C52 C53 H53 . . . 111(3) ? C54 C53 H53 . . . 125(3) ? C53 C54 C55 . . . 120.0(6) ? C53 C54 H54 . . . 118(4) ? C55 C54 H54 . . . 122(4) ? C54 C55 C56 . . . 121.2(5) ? C54 C55 H55 . . . 120(3) ? C56 C55 H55 . . . 118(3) ? C51 C56 C55 . . . 117.8(4) ? C51 C56 C6 . . . 122.1(4) ? C55 C56 C6 . . . 120.0(5) ? C46 C5 C52 . . . 115.6(4) ? C46 C5 H5a . . . 107(3) ? C46 C5 H5b . . . 109(3) ? C52 C5 H5a . . . 103(3) ? C52 C5 H5b . . . 111(3) ? H5a C5 H5b . . . 111(4) ? Eu2 O61 C61 . . . 145.6(2) ? O61 C61 C62 . . . 120.3(4) ? O61 C61 C66 . . . 120.7(4) ? C62 C61 C66 . . . 119.0(4) ? C61 C62 C63 . . . 119.9(4) ? C61 C62 C6 . . . 119.5(4) ? C63 C62 C6 . . . 120.6(4) ? C62 C63 C64 . . . 121.2(5) ? C62 C63 H63 . . . 112(3) ? C64 C63 H63 . . . 127(3) ? C63 C64 C65 . . . 119.1(5) ? C63 C64 H64 . . . 117(3) ? C65 C64 H64 . . . 123(3) ? C64 C65 C66 . . . 122.0(5) ? C64 C65 H65 . . . 119(3) ? C66 C65 H65 . . . 118(3) ? C61 C66 C65 . . . 118.7(4) ? C61 C66 C7 . . . 120.4(4) ? C65 C66 C7 . . . 120.9(4) ? C56 C6 C62 . . . 114.4(4) ? C56 C6 H6a . . . 107(3) ? C56 C6 H6b . . . 107(3) ? C62 C6 H6a . . . 113(4) ? C62 C6 H6b . . . 109(3) ? H6a C6 H6b . . . 105(4) ? Eu1 O71 Eu2 . . . 102.80(11) ? Eu1 O71 C71 . . . 126.4(2) ? Eu2 O71 C71 . . . 130.8(2) ? O71 C71 C72 . . . 121.1(3) ? O71 C71 C76 . . . 118.8(4) ? C72 C71 C76 . . . 120.1(4) ? C71 C72 C73 . . . 119.0(4) ? C71 C72 C7 . . . 122.7(4) ? C73 C72 C7 . . . 118.2(4) ? C72 C73 C74 . . . 121.1(5) ? C72 C73 H73 . . . 117(3) ? C74 C73 H73 . . . 122(3) ? C73 C74 C75 . . . 119.1(5) ? C73 C74 H74 . . . 117(3) ? C75 C74 H74 . . . 124(3) ? C74 C75 C76 . . . 122.1(5) ? C74 C75 H75 . . . 121(3) ? C76 C75 H75 . . . 117(3) ? C71 C76 C75 . . . 118.6(5) ? C71 C76 C8 . . . 120.8(4) ? C75 C76 C8 . . . 120.5(4) ? C66 C7 C72 . . . 114.4(3) ? C66 C7 H7a . . . 115(2) ? C66 C7 H7b . . . 109(3) ? C72 C7 H7a . . . 107(2) ? C72 C7 H7b . . . 111(3) ? H7a C7 H7b . . . 100(4) ? Eu1 O81 C81 . . . 133.3(3) ? Eu1 O81 H11 . . . 76(4) ? C81 O81 H11 . . . 113(4) ? O81 C81 C82 . . . 120.3(4) ? O81 C81 C86 . . . 120.6(4) ? C82 C81 C86 . . . 119.1(4) ? C81 C82 C83 . . . 119.8(4) ? C81 C82 C8 . . . 119.4(4) ? C83 C82 C8 . . . 120.7(4) ? C82 C83 C84 . . . 121.7(5) ? C82 C83 H83 . . . 118(3) ? C84 C83 H83 . . . 120(3) ? C83 C84 C85 . . . 118.1(5) ? C83 C84 H84 . . . 124(3) ? C85 C84 H84 . . . 118(3) ? C84 C85 C86 . . . 122.6(6) ? C84 C85 H85 . . . 122(4) ? C86 C85 H85 . . . 115(4) ? C1 C86 C81 . . . 121.9(4) ? C1 C86 C85 . . . 119.5(5) ? C81 C86 C85 . . . 118.6(5) ? C76 C8 C82 . . . 116.1(4) ? C76 C8 H8a . . . 107(3) ? C76 C8 H8b . . . 116(3) ? C82 C8 H8a . . . 109(3) ? C82 C8 H8b . . . 107(3) ? H8a C8 H8b . . . 100(4) ? Eu1 O1 Eu2 . . . 91.83(8) ? Eu1 O1 S1 . . . 135.20(16) ? Eu2 O1 S1 . . . 126.12(15) ? O1 S1 C101 . . . 104.9(2) ? O1 S1 C102 . . . 105.36(18) ? C101 S1 C102 . . . 98.8(2) ? S1 C101 H101a . . . 110.6(4) ? S1 C101 H101b . . . 109.6(4) ? S1 C101 H101c . . . 110.9(4) ? H101a C101 H101b . . . 107.8(5) ? H101a C101 H101c . . . 109.7(5) ? H101b C101 H101c . . . 108.2(5) ? S1 C102 H102a . . . 110.0(4) ? S1 C102 H102b . . . 109.9(4) ? S1 C102 H102c . . . 109.7(4) ? H102a C102 H102b . . . 109.3(5) ? H102a C102 H102c . . . 109.0(5) ? H102b C102 H102c . . . 108.8(5) ? Eu1 O2 S2 . . . 131.19(17) ? O2 S2 C201 . . . 104.0(2) ? O2 S2 C202 . . . 105.0(2) ? C201 S2 C202 . . . 97.4(3) ? S2 C201 H201a . . . 110.9(7) ? S2 C201 H201b . . . 110.9(6) ? S2 C201 H201c . . . 110.3(6) ? H201a C201 H201b . . . 108.9(7) ? H201a C201 H201c . . . 107.9(7) ? H201b C201 H201c . . . 107.8(8) ? S2 C202 H202a . . . 110.1(5) ? S2 C202 H202b . . . 110.7(5) ? S2 C202 H202c . . . 111.3(5) ? H202a C202 H202b . . . 107.4(6) ? H202a C202 H202c . . . 108.1(6) ? H202b C202 H202c . . . 109.2(6) ? Eu1 O3 S3 . . . 163.8(2) ? Eu1 O3 S3' . . . 155.9(3) ? S3 O3 S3' . . . 40.2(2) ? O3 S3 S3' . . . 69.7(3) ? O3 S3 C301 . . . 105.0(3) ? O3 S3 C302 . . . 105.2(3) ? S3' S3 C301 . . . 61.9(5) ? S3' S3 C302 . . . 63.6(4) ? C301 S3 C302 . . . 100.3(3) ? O3 S3' S3 . . . 70.2(3) ? O3 S3' C301 . . . 115.3(5) ? O3 S3' C302 . . . 113.8(5) ? O3 S3' H301a . . . 129.2(4) ? O3 S3' H302a . . . 130.0(5) ? S3 S3' C301 . . . 81.7(5) ? S3 S3' C302 . . . 80.3(4) ? S3 S3' H301a . . . 117.4(5) ? S3 S3' H302a . . . 114.5(4) ? C301 S3' C302 . . . 117.1(5) ? C301 S3' H301a . . . 35.9(3) ? C301 S3' H302a . . . 114.6(4) ? C302 S3' H301a . . . 117.0(4) ? C302 S3' H302a . . . 34.7(3) ? H301a S3' H302a . . . 94.5(3) ? S3 C301 S3' . . . 36.4(3) ? S3 C301 H301a . . . 110.7(6) ? S3 C301 H301b . . . 110.9(6) ? S3 C301 H301c . . . 111.7(6) ? S3 C301 H301'a . . . 75.1(5) ? S3 C301 H301'b . . . 129.5(5) ? S3 C301 H301'c . . . 119.5(5) ? S3' C301 H301a . . . 74.5(5) ? S3' C301 H301b . . . 119.8(6) ? S3' C301 H301c . . . 128.7(6) ? S3' C301 H301'a . . . 111.2(7) ? S3' C301 H301'b . . . 110.2(6) ? S3' C301 H301'c . . . 109.8(6) ? H301a C301 H301b . . . 106.9(7) ? H301a C301 H301c . . . 107.9(7) ? H301a C301 H301'a . . . 165.4(7) ? H301a C301 H301'b . . . 56.0(4) ? H301a C301 H301'c . . . 79.9(6) ? H301b C301 H301c . . . 108.6(7) ? H301b C301 H301'a . . . 82.3(6) ? H301b C301 H301'b . . . 119.6(8) ? H301b C301 H301'c . . . 27.18(17) ? H301c C301 H301'a . . . 57.9(4) ? H301c C301 H301'b . . . 51.9(3) ? H301c C301 H301'c . . . 121.2(8) ? H301'a C301 H301'b . . . 109.8(7) ? H301'a C301 H301'c . . . 109.4(7) ? H301'b C301 H301'c . . . 106.4(7) ? S3 C302 S3' . . . 36.1(2) ? S3 C302 H302a . . . 110.3(5) ? S3 C302 H302b . . . 110.2(5) ? S3 C302 H302c . . . 110.1(5) ? S3 C302 H302'a . . . 74.0(4) ? S3 C302 H302'b . . . 119.0(5) ? S3 C302 H302'c . . . 128.7(6) ? S3' C302 H302a . . . 74.7(4) ? S3' C302 H302b . . . 129.6(6) ? S3' C302 H302c . . . 117.6(5) ? S3' C302 H302'a . . . 109.9(5) ? S3' C302 H302'b . . . 109.7(5) ? S3' C302 H302'c . . . 110.5(6) ? H302a C302 H302b . . . 108.9(6) ? H302a C302 H302c . . . 108.5(7) ? H302a C302 H302'a . . . 162.9(8) ? H302a C302 H302'b . . . 83.6(5) ? H302a C302 H302'c . . . 54.6(4) ? H302b C302 H302c . . . 108.8(6) ? H302b C302 H302'a . . . 55.1(4) ? H302b C302 H302'b . . . 120.7(6) ? H302b C302 H302'c . . . 54.4(3) ? H302c C302 H302'a . . . 84.4(5) ? H302c C302 H302'b . . . 24.94(18) ? H302c C302 H302'c . . . 121.3(6) ? H302'a C302 H302'b . . . 109.2(7) ? H302'a C302 H302'c . . . 109.4(6) ? H302'b C302 H302'c . . . 108.2(6) ? Eu2 O4 S4 . . . 138.17(18) ? O4 S4 C401 . . . 106.0(3) ? O4 S4 C402 . . . 103.0(3) ? C401 S4 C402 . . . 98.9(4) ? S4 C401 H401a . . . 111.5(7) ? S4 C401 H401b . . . 109.7(5) ? S4 C401 H401c . . . 110.7(5) ? H401a C401 H401b . . . 108.1(6) ? H401a C401 H401c . . . 109.5(6) ? H401b C401 H401c . . . 107.1(9) ? S4 C402 H402a . . . 113.2(6) ? S4 C402 H402b . . . 113.0(6) ? S4 C402 H402c . . . 111.1(6) ? H402a C402 H402b . . . 106.9(8) ? H402a C402 H402c . . . 107.7(8) ? H402b C402 H402c . . . 104.4(7) ? Eu2 O5 S5 . . . 151.7(2) ? Eu2 O5 S5' . . . 165.1(2) ? S5 O5 S5' . . . 42.6(2) ? O5 S5 S5' . . . 68.9(2) ? O5 S5 C501 . . . 104.2(2) ? O5 S5 C502 . . . 109.2(4) ? O5 S5 H502'a . . . 131.18(19) ? S5' S5 C501 . . . 71.6(3) ? S5' S5 C502 . . . 58.8(5) ? S5' S5 H502'a . . . 90.0(2) ? C501 S5 C502 . . . 101.0(4) ? C501 S5 H502'a . . . 110.06(18) ? C502 S5 H502'a . . . 31.5(4) ? O5 S5' S5 . . . 68.4(2) ? O5 S5' C501 . . . 104.6(3) ? O5 S5' C502 . . . 122.0(5) ? O5 S5' H502a . . . 144.4(4) ? S5 S5' C501 . . . 72.9(3) ? S5 S5' C502 . . . 80.3(5) ? S5 S5' H502a . . . 120.6(3) ? C501 S5' C502 . . . 111.2(5) ? C501 S5' H502a . . . 111.0(3) ? C502 S5' H502a . . . 41.7(5) ? S5 C501 S5' . . . 35.53(19) ? S5 C501 H501a . . . 110.0(5) ? S5 C501 H501b . . . 110.3(5) ? S5 C501 H501c . . . 110.4(5) ? S5 C501 H501'a . . . 76.0(4) ? S5 C501 H501'b . . . 131.7(5) ? S5 C501 H501'c . . . 115.1(4) ? S5' C501 H501a . . . 75.0(4) ? S5' C501 H501b . . . 129.3(5) ? S5' C501 H501c . . . 117.6(5) ? S5' C501 H501'a . . . 110.4(5) ? S5' C501 H501'b . . . 109.6(5) ? S5' C501 H501'c . . . 109.7(5) ? H501a C501 H501b . . . 108.4(6) ? H501a C501 H501c . . . 108.5(5) ? H501a C501 H501'a . . . 172.8(7) ? H501a C501 H501'b . . . 63.7(4) ? H501a C501 H501'c . . . 71.8(4) ? H501b C501 H501c . . . 109.2(6) ? H501b C501 H501'a . . . 72.2(4) ? H501b C501 H501'b . . . 117.1(6) ? H501b C501 H501'c . . . 37.8(2) ? H501c C501 H501'a . . . 65.1(4) ? H501c C501 H501'b . . . 45.2(2) ? H501c C501 H501'c . . . 131.1(7) ? H501'a C501 H501'b . . . 109.4(6) ? H501'a C501 H501'c . . . 109.7(5) ? H501'b C501 H501'c . . . 108.0(6) ? S5 C502 S5' . . . 40.9(3) ? S5 C502 H502a . . . 108.8(8) ? S5 C502 H502b . . . 113.6(9) ? S5 C502 H502c . . . 112.7(6) ? S5 C502 H502'a . . . 72.7(6) ? S5 C502 H502'b . . . 120.8(6) ? S5 C502 H502'c . . . 129.2(9) ? S5' C502 H502a . . . 69.1(7) ? S5' C502 H502b . . . 134.5(10) ? S5' C502 H502c . . . 113.9(7) ? S5' C502 H502'a . . . 113.1(8) ? S5' C502 H502'b . . . 107.9(8) ? S5' C502 H502'c . . . 106.5(10) ? H502a C502 H502b . . . 105.5(8) ? H502a C502 H502c . . . 104.3(10) ? H502a C502 H502'a . . . 157.7(11) ? H502a C502 H502'b . . . 85.5(9) ? H502a C502 H502'c . . . 49.9(6) ? H502b C502 H502c . . . 111.1(11) ? H502b C502 H502'a . . . 56.2(6) ? H502b C502 H502'b . . . 116.9(10) ? H502b C502 H502'c . . . 55.6(4) ? H502c C502 H502'a . . . 95.0(12) ? H502c C502 H502'b . . . 18.9(2) ? H502c C502 H502'c . . . 117.1(9) ? H502'a C502 H502'b . . . 113.3(13) ? H502'a C502 H502'c . . . 111.1(8) ? H502'b C502 H502'c . . . 104.3(9) ? O6 S6 C601 . . . 108.0(3) ? O6 S6 C602 . . . 106.1(3) ? C601 S6 C602 . . . 97.0(4) ? S6 C601 H601a . . . 110.4(6) ? S6 C601 H601b . . . 110.4(6) ? S6 C601 H601c . . . 110.0(5) ? H601a C601 H601b . . . 109.0(7) ? H601a C601 H601c . . . 108.4(7) ? H601b C601 H601c . . . 108.6(7) ? S6 C602 H602a . . . 111.4(8) ? S6 C602 H602b . . . 110.4(6) ? S6 C602 H602c . . . 111.8(7) ? H602a C602 H602b . . . 106.9(8) ? H602a C602 H602c . . . 108.9(8) ? H602b C602 H602c . . . 107.3(10) ? S7 O7 S7' . . . 51.5(4) ? O7 S7 S7' . . . 65.5(5) ? O7 S7 C701 . . . 104.6(5) ? O7 S7 C702 . . . 108.0(4) ? O7 S7 H701'a . . . 130.6(3) ? S7' S7 C701 . . . 57.1(6) ? S7' S7 C702 . . . 74.5(6) ? S7' S7 H701'a . . . 88.4(4) ? C701 S7 C702 . . . 99.6(5) ? C701 S7 H701'a . . . 32.2(4) ? C702 S7 H701'a . . . 103.6(3) ? O7 S7' S7 . . . 63.0(5) ? O7 S7' C701 . . . 115.2(7) ? O7 S7' C702 . . . 100.3(7) ? O7 S7' H701a . . . 139.5(7) ? S7 S7' C701 . . . 75.6(6) ? S7 S7' C702 . . . 63.4(5) ? S7 S7' H701a . . . 113.5(6) ? C701 S7' C702 . . . 102.8(6) ? C701 S7' H701a . . . 38.4(5) ? C702 S7' H701a . . . 114.0(6) ? S7 C701 S7' . . . 47.4(5) ? S7 C701 H701a . . . 111.5(7) ? S7 C701 H701b . . . 110.8(7) ? S7 C701 H701c . . . 111.7(9) ? S7 C701 H701'a . . . 66.0(6) ? S7 C701 H701'b . . . 137.9(8) ? S7 C701 H701'c . . . 115.0(7) ? S7' C701 H701a . . . 64.7(7) ? S7' C701 H701b . . . 118.1(9) ? S7' C701 H701c . . . 134.2(9) ? S7' C701 H701'a . . . 111.8(9) ? S7' C701 H701'b . . . 110.5(8) ? S7' C701 H701'c . . . 110.0(9) ? H701a C701 H701b . . . 107.0(10) ? H701a C701 H701c . . . 108.3(9) ? H701a C701 H701'a . . . 157.1(10) ? H701a C701 H701'b . . . 56.0(6) ? H701a C701 H701'c . . . 93.0(9) ? H701b C701 H701c . . . 107.3(9) ? H701b C701 H701'a . . . 94.7(8) ? H701b C701 H701'b . . . 111.3(9) ? H701b C701 H701'c . . . 14.21(13) ? H701c C701 H701'a . . . 56.4(6) ? H701c C701 H701'b . . . 53.3(5) ? H701c C701 H701'c . . . 115.6(9) ? H701'a C701 H701'b . . . 109.4(9) ? H701'a C701 H701'c . . . 108.9(9) ? H701'b C701 H701'c . . . 106.1(10) ? S7 C702 S7' . . . 42.2(4) ? S7 C702 H702a . . . 112.4(8) ? S7 C702 H702b . . . 111.1(7) ? S7 C702 H702c . . . 111.7(8) ? S7 C702 H702'a . . . 71.1(6) ? S7 C702 H702'b . . . 118.7(8) ? S7 C702 H702'c . . . 133.3(8) ? S7' C702 H702a . . . 70.9(7) ? S7' C702 H702b . . . 117.3(9) ? S7' C702 H702c . . . 134.6(8) ? S7' C702 H702'a . . . 112.3(8) ? S7' C702 H702'b . . . 111.4(7) ? S7' C702 H702'c . . . 110.5(9) ? H702a C702 H702b . . . 106.7(10) ? H702a C702 H702c . . . 108.2(8) ? H702a C702 H702'a . . . 176.2(12) ? H702a C702 H702'b . . . 70.5(6) ? H702a C702 H702'c . . . 69.7(7) ? H702b C702 H702c . . . 106.5(10) ? H702b C702 H702'a . . . 70.2(6) ? H702b C702 H702'b . . . 127.0(11) ? H702b C702 H702'c . . . 37.8(4) ? H702c C702 H702'a . . . 71.1(8) ? H702c C702 H702'b . . . 38.9(4) ? H702c C702 H702'c . . . 111.2(10) ? H702'a C702 H702'b . . . 109.4(11) ? H702'a C702 H702'c . . . 107.0(8) ? H702'b C702 H702'c . . . 106.1(9) ? O8 S8 C801 . . . 113.9(6) ? O8 S8 C802 . . . 103.5(5) ? O8 S8 C802" . . . 115(2) ? C801 S8 C802 . . . 91.4(7) ? C801 S8 C802" . . . 100(2) ? C802 S8 C802" . . . 130(2) ? S8 C801 H801a . . . 113.9(11) ? S8 C801 H801b . . . 112.9(11) ? S8 C801 H801c . . . 110.3(9) ? H801a C801 H801b . . . 109.3(12) ? H801a C801 H801c . . . 105.5(13) ? H801b C801 H801c . . . 104.3(14) ? S8 C802 C901 . . . 158.2(9) ? S8 C802 H802a . . . 110.4(10) ? S8 C802 H802b . . . 110.2(9) ? S8 C802 H802c . . . 110.6(11) ? C901 C802 H802a . . . 84.9(11) ? C901 C802 H802b . . . 48.6(9) ? C901 C802 H802c . . . 77.2(11) ? H802a C802 H802b . . . 108.4(13) ? H802a C802 H802c . . . 108.6(11) ? H802b C802 H802c . . . 108.6(12) ? S8 C802" H802"a . . . 107(4) ? S8 C802" H802"b . . . 119(4) ? S8 C802" H802"c . . . 106(4) ? H802"a C802" H802"b . . . 114(5) ? H802"a C802" H802"c . . . 99(4) ? H802"b C802" H802"c . . . 110(6) ? O9 S9 C901 . . . 102.7(14) ? O9 S9 C902 . . . 110.0(14) ? O9 S9 C902 . . '3 775' 83.2(14) ? O9 S9 H902a . . '3 775' 105.1(11) ? O9 S9 H902b . . '3 775' 88.3(12) ? C901 S9 C902 . . . 95.5(11) ? C901 S9 C902 . . '3 775' 94.0(12) ? C901 S9 H902a . . '3 775' 118.9(9) ? C901 S9 H902b . . '3 775' 63.5(8) ? C902 S9 C902 . . '3 775' 27.9(11) ? C902 S9 H902a . . '3 775' 23.7(8) ? C902 S9 H902b . . '3 775' 43.3(8) ? C902 S9 H902a '3 775' . '3 775' 38.9(8) ? C902 S9 H902b '3 775' . '3 775' 30.5(9) ? H902a S9 H902b '3 775' . '3 775' 64.2(3) ? C802 C901 S9 . . . 128.9(14) ? C802 C901 H901a . . . 64.5(14) ? C802 C901 H901b . . . 124(2) ? C802 C901 H901c . . . 47.9(12) ? S9 C901 H901a . . . 106.8(19) ? S9 C901 H901b . . . 107(2) ? S9 C901 H901c . . . 109.8(19) ? H901a C901 H901b . . . 109(2) ? H901a C901 H901c . . . 112(3) ? H901b C901 H901c . . . 111(2) ? S9 C902 H902a . . . 103.0(15) ? S9 C902 H902b . . . 115(2) ? S9 C902 H902c . . . 109(2) ? S9 C902 S9 . . '3 775' 152.1(16) ? S9 C902 C902 . . '3 775' 67(2) ? S9 C902 H902a . . '3 775' 44.0(12) ? S9 C902 H902b . . '3 775' 56.5(9) ? H902a C902 H902b . . . 107(3) ? H902a C902 H902c . . . 100(2) ? H902a C902 S9 . . '3 775' 54.0(11) ? H902a C902 C902 . . '3 775' 47(2) ? H902a C902 H902a . . '3 775' 127(3) ? H902a C902 H902b . . '3 775' 48.7(10) ? H902b C902 H902c . . . 120(2) ? H902b C902 S9 . . '3 775' 65.4(15) ? H902b C902 C902 . . '3 775' 95(3) ? H902b C902 H902a . . '3 775' 73(2) ? H902b C902 H902b . . '3 775' 138(3) ? H902c C902 S9 . . '3 775' 92.4(16) ? H902c C902 C902 . . '3 775' 140(3) ? H902c C902 H902a . . '3 775' 126(3) ? H902c C902 H902b . . '3 775' 100(2) ? S9 C902 C902 '3 775' . '3 775' 85(2) ? S9 C902 H902a '3 775' . '3 775' 134(3) ? S9 C902 H902b '3 775' . '3 775' 102.8(16) ? C902 C902 H902a '3 775' . '3 775' 80(3) ? C902 C902 H902b '3 775' . '3 775' 43(2) ? H902a C902 H902b '3 775' . '3 775' 95.0(18) ? S0 O0 O0' . . . 96.0(14) ? S0 O0 S0' . . . 84.9(11) ? S0 O0 C002' . . . 106.2(14) ? S0 O0 H002'a . . . 93.2(12) ? O0' O0 S0' . . . 68.2(13) ? O0' O0 C002' . . . 120.2(19) ? O0' O0 H002'a . . . 149.5(19) ? S0' O0 C002' . . . 59.9(12) ? S0' O0 H002'a . . . 83.9(12) ? C002' O0 H002'a . . . 29.6(9) ? O0 S0 C001 . . . 109.1(10) ? O0 S0 C002 . . . 108.1(12) ? O0 S0 O0' . . . 38.5(8) ? O0 S0 S0' . . . 48.2(9) ? O0 S0 H001'a . . . 141.7(9) ? C001 S0 C002 . . . 103.1(10) ? C001 S0 O0' . . . 97.9(7) ? C001 S0 S0' . . . 61.7(6) ? C001 S0 H001'a . . . 36.5(5) ? C002 S0 O0' . . . 75.4(10) ? C002 S0 S0' . . . 109.6(10) ? C002 S0 H001'a . . . 98.7(9) ? O0' S0 S0' . . . 45.6(6) ? O0' S0 H001'a . . . 132.5(5) ? S0' S0 H001'a . . . 97.5(4) ? S0 C001 S0' . . . 67.7(7) ? S0 C001 H001a . . . 112.8(13) ? S0 C001 H001b . . . 108.5(11) ? S0 C001 H001c . . . 106.8(12) ? S0 C001 H001'a . . . 45.1(6) ? S0 C001 H001'b . . . 117.3(12) ? S0 C001 H001'c . . . 129.8(12) ? S0' C001 H001a . . . 53.4(8) ? S0' C001 H001b . . . 103.5(10) ? S0' C001 H001c . . . 152.0(12) ? S0' C001 H001'a . . . 111.8(11) ? S0' C001 H001'b . . . 115.7(12) ? S0' C001 H001'c . . . 111.3(11) ? H001a C001 H001b . . . 113.6(16) ? H001a C001 H001c . . . 110.5(13) ? H001a C001 H001'a . . . 153.9(18) ? H001a C001 H001'b . . . 70.6(10) ? H001a C001 H001'c . . . 101.4(15) ? H001b C001 H001c . . . 104.2(14) ? H001b C001 H001'a . . . 89.7(12) ? H001b C001 H001'b . . . 127.8(16) ? H001b C001 H001'c . . . 21.5(3) ? H001c C001 H001'a . . . 72.3(10) ? H001c C001 H001'b . . . 40.5(5) ? H001c C001 H001'c . . . 93.5(12) ? H001'a C001 H001'b . . . 104.9(13) ? H001'a C001 H001'c . . . 104.3(14) ? H001'b C001 H001'c . . . 108.0(14) ? S0 C002 H002a . . . 95(2) ? S0 C002 H002b . . . 115(2) ? S0 C002 H002c . . . 94.5(18) ? H002a C002 H002b . . . 126(3) ? H002a C002 H002c . . . 95(2) ? H002b C002 H002c . . . 124(3) ? O0 O0' S0 . . . 45.4(11) ? O0 O0' S0' . . . 62.5(12) ? S0 O0' S0' . . . 65.7(8) ? O0 S0' S0 . . . 46.9(9) ? O0 S0' C001 . . . 96.8(11) ? O0 S0' O0' . . . 49.4(10) ? O0 S0' C002' . . . 63.9(13) ? O0 S0' H001a . . . 121.3(11) ? S0 S0' C001 . . . 50.6(6) ? S0 S0' O0' . . . 68.8(8) ? S0 S0' C002' . . . 86.9(11) ? S0 S0' H001a . . . 74.5(5) ? C001 S0' O0' . . . 107.9(10) ? C001 S0' C002' . . . 104.7(10) ? C001 S0' H001a . . . 27.5(5) ? O0' S0' C002' . . . 107.4(12) ? O0' S0' H001a . . . 112.7(10) ? C002' S0' H001a . . . 124.8(10) ? O0 C002' S0' . . . 56.2(11) ? O0 C002' H002'a . . . 65.1(18) ? O0 C002' H002'b . . . 149(2) ? O0 C002' H002'c . . . 96.1(17) ? S0' C002' H002'a . . . 110(2) ? S0' C002' H002'b . . . 97.3(17) ? S0' C002' H002'c . . . 99.1(16) ? H002'a C002' H002'b . . . 119(2) ? H002'a C002' H002'c . . . 122(2) ? H002'b C002' H002'c . . . 104(2) ? O11 H11 O81 . . . 166(7) ? O41 H51 O51 . . . 173(7) ? S3' H301a C301 . . . 69.6(5) ? S3' H301a H301'b . . . 110.22(18) ? C301 H301a H301'b . . . 61.8(4) ? C301 H301b H301'c . . . 77.5(5) ? C301 H301c H301'a . . . 60.0(5) ? C301 H301c H301'b . . . 65.1(5) ? H301'a H301c H301'b . . . 125.163(5) ? S3' H302a C302 . . . 70.6(4) ? S3' H302a H302'c . . . 112.65(19) ? C302 H302a H302'c . . . 62.8(3) ? C302 H302b H302'a . . . 62.0(4) ? C302 H302b H302'c . . . 63.1(4) ? H302'a H302b H302'c . . . 124.943(5) ? C302 H302c H302'b . . . 77.9(4) ? C301 H301'a H301c . . . 62.1(4) ? C301 H301'b H301a . . . 62.2(5) ? C301 H301'b H301c . . . 62.9(5) ? H301a H301'b H301c . . . 125.105(2) ? C301 H301'c H301b . . . 75.3(5) ? C302 H302'a H302b . . . 62.9(4) ? C302 H302'b H302c . . . 77.2(4) ? C302 H302'c H302a . . . 62.6(4) ? C302 H302'c H302b . . . 62.5(4) ? H302a H302'c H302b . . . 125.118(3) ? C501 H501b H501'c . . . 71.5(4) ? C501 H501c H501'b . . . 68.1(4) ? S5' H502a C502 . . . 69.1(5) ? S5' H502a H502'c . . . 116.36(17) ? C502 H502a H502'c . . . 63.7(4) ? C502 H502b H502'a . . . 59.1(7) ? C502 H502b H502'c . . . 65.6(7) ? H502'a H502b H502'c . . . 123.800(4) ? C502 H502c H502'b . . . 84.5(8) ? C501 H501'b H501c . . . 66.8(4) ? C501 H501'c H501b . . . 70.6(4) ? S5 H502'a C502 . . . 75.8(5) ? S5 H502'a H502b . . . 121.40(6) ? C502 H502'a H502b . . . 64.7(4) ? C502 H502'b H502c . . . 76.6(8) ? C502 H502'c H502a . . . 66.3(7) ? C502 H502'c H502b . . . 58.7(7) ? H502a H502'c H502b . . . 124.936(4) ? S7' H701a C701 . . . 76.9(7) ? S7' H701a H701'b . . . 125.0(4) ? C701 H701a H701'b . . . 62.5(5) ? C701 H701b H701'c . . . 83.4(7) ? C701 H701c H701'a . . . 60.6(6) ? C701 H701c H701'b . . . 64.1(6) ? H701'a H701c H701'b . . . 124.153(3) ? C702 H702b H702'c . . . 71.7(6) ? C702 H702c H702'b . . . 70.4(5) ? S7 H701'a C701 . . . 81.8(6) ? S7 H701'a H701c . . . 128.75(10) ? C701 H701'a H701c . . . 63.0(5) ? C701 H701'b H701a . . . 61.6(6) ? C701 H701'b H701c . . . 62.6(6) ? H701a H701'b H701c . . . 122.833(5) ? C701 H701'c H701b . . . 82.4(6) ? C702 H702'b H702c . . . 70.7(6) ? C702 H702'c H702b . . . 70.5(5) ? C902 H902a S9 . . '3 775' 87.0(13) ? C902 H902a C902 . . '3 775' 53(2) ? C902 H902a H902b . . '3 775' 76.7(12) ? S9 H902a C902 '3 775' . '3 775' 112.4(18) ? S9 H902a H902b '3 775' . '3 775' 163.8(4) ? C902 H902a H902b '3 775' . '3 775' 57.0(18) ? C902 H902b S9 . . '3 775' 84.1(16) ? C902 H902b C902 . . '3 775' 42(2) ? C902 H902b H902a . . '3 775' 50.4(15) ? S9 H902b C902 '3 775' . '3 775' 80.1(11) ? S9 H902b H902a '3 775' . '3 775' 130.8(3) ? C902 H902b H902a '3 775' . '3 775' 54.5(11) ? C001 H001a S0' . . . 99.2(10) ? C001 H001b H001'c . . . 78.8(9) ? C001 H001c H001'b . . . 66.2(8) ? S0 H001'a C001 . . . 98.4(9) ? C001 H001'b H001c . . . 73.3(9) ? C001 H001'c H001b . . . 79.8(8) ? O0 H002'a C002' . . . 85.3(18) ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Eu1 Eu2 3.6991(4) . . ? Eu1 O11 2.774(3) . . ? Eu1 C21 3.314(4) . . ? Eu1 C31 3.445(4) . . ? Eu1 C71 3.347(4) . . ? Eu1 C81 3.513(4) . . ? Eu1 S1 3.7804(11) . . ? Eu1 S2 3.6075(12) . . ? Eu1 S3 3.8160(16) . . ? Eu1 S3' 3.766(5) . . ? Eu1 H11 2.45(8) . . ? Eu1 H8b 3.25(4) . . ? Eu2 C31 3.331(4) . . ? Eu2 C41 3.456(4) . . ? Eu2 C4 3.652(4) . . ? Eu2 O51 2.947(3) . . ? Eu2 C61 3.364(5) . . ? Eu2 C71 3.411(4) . . ? Eu2 S1 3.7110(10) . . ? Eu2 S4 3.6597(12) . . ? Eu2 S5 3.7290(17) . . ? Eu2 S5' 3.814(4) . . ? Eu2 H4b 3.01(4) . . ? Eu2 H51 2.45(8) . . ? O11 C12 2.402(6) . . ? O11 C16 2.373(6) . . ? O11 C1 2.871(6) . . ? O11 C2 2.851(6) . . ? O11 O81 2.445(4) . . ? O11 O2 2.914(5) . . ? O11 S2 2.916(4) . . ? O11 S3 3.803(4) . . ? O11 H1b 2.67(4) . . ? O11 H2a 2.44(5) . . ? C11 C13 2.406(7) . . ? C11 C14 2.779(8) . . ? C11 C15 2.404(8) . . ? C11 C1 2.551(7) . . ? C11 C2 2.545(7) . . ? C11 S3 3.383(5) . . ? C11 H11 2.20(8) . . ? C11 H2a 2.65(5) . . ? C12 C14 2.418(9) . . ? C12 C15 2.800(8) . . ? C12 C16 2.446(7) . . ? C12 C86 2.592(8) . . ? C12 S3 3.498(5) . . ? C12 H11 2.63(8) . . ? C12 H13 2.03(6) . . ? C12 H1a 2.02(5) . . ? C12 H1b 2.03(5) . . ? C13 C15 2.397(8) . . ? C13 C16 2.791(7) . . ? C13 C1 2.529(9) . . ? C13 S3 3.855(5) . . ? C13 H14 2.02(5) . . ? C13 H1a 2.57(5) . . ? C14 C16 2.427(7) . . ? C14 H13 2.08(5) . . ? C14 H15 2.08(4) . . ? C15 C2 2.538(7) . . ? C15 H14 2.01(4) . . ? C15 H2b 2.66(4) . . ? C16 C22 2.540(6) . . ? C16 S3 3.714(5) . . ? C16 S7 3.978(5) . . ? C16 H15 2.13(5) . . ? C16 H2a 2.15(5) . . ? C16 H2b 2.05(4) . . ? C1 O81 2.899(6) . . ? C1 C81 2.555(7) . . ? C1 C85 2.519(8) . . ? C1 S0' 3.651(14) . . ? C1 H11 2.46(7) . . ? C1 H13 2.64(6) . . ? C1 H85 2.57(5) . . ? O21 C22 2.382(6) . . ? O21 C26 2.381(5) . . ? O21 C2 2.860(6) . . ? O21 C3 2.868(5) . . ? O21 S1 3.425(3) . . ? O21 H2a 2.54(5) . . ? O21 H3a 2.41(4) . . ? O21 H102a 2.504(3) . . ? C21 C23 2.431(7) . . ? C21 C24 2.819(7) . . ? C21 C25 2.427(7) . . ? C21 C2 2.542(6) . . ? C21 C3 2.548(6) . . ? C21 S3' 3.989(7) . . ? C21 H3a 2.51(4) . . ? C22 C24 2.419(7) . . ? C22 C25 2.779(7) . . ? C22 C26 2.438(6) . . ? C22 H23 2.02(5) . . ? C22 H2a 2.17(5) . . ? C22 H2b 2.16(4) . . ? C23 C25 2.379(7) . . ? C23 C26 2.784(7) . . ? C23 C2 2.514(7) . . ? C23 H24 1.98(5) . . ? C24 C26 2.425(7) . . ? C24 H23 2.05(4) . . ? C24 H25 1.95(5) . . ? C25 C3 2.530(7) . . ? C25 S7 3.941(5) . '2 645' ? C25 H24 2.00(5) . . ? C25 H3b 2.69(4) . . ? C26 C32 2.552(6) . . ? C26 H25 1.97(5) . . ? C26 H3a 1.96(4) . . ? C26 H3b 2.09(4) . . ? C2 S7 3.985(5) . . ? C2 H23 2.63(5) . . ? O31 C32 2.406(5) . . ? O31 C36 2.393(5) . . ? O31 C3 2.896(5) . . ? O31 C4 2.859(5) . . ? O31 O71 2.750(4) . . ? O31 O1 2.764(4) . . ? O31 S1 3.919(3) . . ? O31 O3 2.934(4) . . ? O31 S3' 3.607(6) . . ? O31 H3a 2.53(4) . . ? O31 H4b 2.46(4) . . ? C31 C33 2.413(7) . . ? C31 C34 2.808(6) . . ? C31 C35 2.426(6) . . ? C31 C3 2.548(5) . . ? C31 C4 2.549(6) . . ? C31 S3' 3.181(6) . . ? C31 H3a 2.63(3) . . ? C31 H4b 2.61(4) . . ? C32 C34 2.418(6) . . ? C32 C35 2.782(6) . . ? C32 C36 2.431(6) . . ? C32 S3' 3.514(6) . . ? C32 H33 1.99(5) . . ? C32 H3a 2.07(4) . . ? C32 H3b 2.04(4) . . ? C33 C35 2.390(6) . . ? C33 C36 2.780(6) . . ? C33 C3 2.522(6) . . ? C33 S3' 3.863(7) . . ? C33 H34 2.03(4) . . ? C33 H3b 2.65(4) . . ? C34 C36 2.420(7) . . ? C34 S3' 3.922(7) . . ? C34 H33 2.00(5) . . ? C34 H35 2.00(4) . . ? C35 C4 2.509(7) . . ? C35 S3' 3.637(7) . . ? C35 H34 2.02(5) . . ? C36 C42 2.546(6) . . ? C36 S3' 3.282(7) . . ? C36 H35 1.98(4) . . ? C36 H4a 2.07(4) . . ? C36 H4b 2.04(5) . . ? C3 H25 2.64(5) . . ? C3 H33 2.64(5) . . ? O41 C42 2.377(5) . . ? O41 C46 2.401(5) . . ? O41 C4 2.826(5) . . ? O41 O51 2.506(5) . . ? O41 C5 2.890(5) . . ? O41 S4 3.562(3) . . ? O41 O5 2.911(4) . . ? O41 S5 3.789(4) . . ? O41 H5a 2.57(4) . . ? O41 H601a 2.655(3) . 4 ? C41 C43 2.433(6) . . ? C41 C44 2.823(6) . . ? C41 C45 2.430(6) . . ? C41 C4 2.516(6) . . ? C41 C5 2.547(6) . . ? C41 S5 3.630(5) . . ? C41 S5' 3.891(6) . . ? C41 H4b 2.70(5) . . ? C41 H51 2.33(7) . . ? C41 H5a 2.59(4) . . ? C42 C44 2.424(6) . . ? C42 C45 2.772(6) . . ? C42 C46 2.431(6) . . ? C42 S5' 3.953(7) . . ? C42 H43 1.95(5) . . ? C42 H4a 1.97(4) . . ? C42 H4b 1.98(4) . . ? C43 C45 2.381(7) . . ? C43 C46 2.793(6) . . ? C43 C4 2.517(6) . . ? C43 H44 2.00(4) . . ? C43 H4a 2.47(4) . . ? C44 C46 2.430(6) . . ? C44 S0 3.809(6) . '2 745' ? C44 H43 2.04(5) . . ? C44 H45 2.09(5) . . ? C45 C5 2.513(6) . . ? C45 H44 2.01(4) . . ? C45 H5b 2.59(5) . . ? C46 C52 2.555(7) . . ? C46 S5 3.809(5) . . ? C46 H45 1.99(5) . . ? C46 H5a 1.96(4) . . ? C46 H5b 2.07(5) . . ? C4 S3' 3.925(7) . . ? C4 H35 2.61(4) . . ? C4 H43 2.57(5) . . ? O51 C52 2.393(5) . . ? O51 C56 2.395(6) . . ? O51 C5 2.872(5) . . ? O51 C6 2.878(6) . . ? O51 O4 2.998(4) . . ? O51 S4 2.963(3) . . ? O51 S5 3.915(3) . . ? O51 H5a 2.43(4) . . ? O51 H6a 2.44(6) . . ? C51 C53 2.397(7) . . ? C51 C54 2.771(8) . . ? C51 C55 2.405(8) . . ? C51 C5 2.540(7) . . ? C51 C6 2.566(6) . . ? C51 S5 3.390(4) . . ? C51 H51 2.10(8) . . ? C51 H5a 2.50(4) . . ? C51 H6a 2.58(5) . . ? C52 C54 2.419(8) . . ? C52 C55 2.798(8) . . ? C52 C56 2.456(7) . . ? C52 S5 3.498(5) . . ? C52 H51 2.62(8) . . ? C52 H53 1.93(5) . . ? C52 H5a 1.93(4) . . ? C52 H5b 2.11(5) . . ? C53 C55 2.396(8) . . ? C53 C56 2.797(7) . . ? C53 C5 2.531(8) . . ? C53 S5 3.693(6) . . ? C53 S9 3.873(10) . '3 765' ? C53 H54 2.09(7) . . ? C53 H5b 2.69(5) . . ? C54 C56 2.420(7) . . ? C54 S5 3.818(7) . . ? C54 S9 3.720(11) . '3 765' ? C54 H53 2.04(5) . . ? C54 H55 2.13(5) . . ? C54 H901b 2.574(6) . '1 545' ? C55 C6 2.513(7) . . ? C55 S5 3.785(6) . . ? C55 H54 2.14(6) . . ? C55 H6b 2.67(4) . . ? C56 C62 2.542(6) . . ? C56 S5 3.590(5) . . ? C56 H55 2.11(5) . . ? C56 H6a 2.01(5) . . ? C56 H6b 2.03(5) . . ? C5 S6 3.804(6) . 4 ? C5 H45 2.56(4) . . ? C5 H51 2.56(8) . . ? C5 H53 2.56(5) . . ? O61 C62 2.369(6) . . ? O61 C66 2.383(6) . . ? O61 C6 2.829(6) . . ? O61 C7 2.866(5) . . ? O61 S1 3.731(3) . . ? O61 S5 3.937(3) . . ? O61 H6a 2.56(6) . . ? O61 H7a 2.61(4) . . ? O61 H101a 2.595(3) . . ? C61 C63 2.426(7) . . ? C61 C64 2.815(8) . . ? C61 C65 2.428(7) . . ? C61 C6 2.528(6) . . ? C61 C7 2.547(6) . . ? C61 S5 3.939(4) . . ? C61 H6a 2.67(6) . . ? C61 H7a 2.70(4) . . ? C62 C64 2.421(8) . . ? C62 C65 2.781(7) . . ? C62 C66 2.445(6) . . ? C62 H63 1.94(5) . . ? C62 H6a 2.07(6) . . ? C62 H6b 2.05(5) . . ? C63 C65 2.386(7) . . ? C63 C66 2.796(7) . . ? C63 C6 2.521(8) . . ? C63 H64 2.05(5) . . ? C63 H6b 2.61(5) . . ? C64 C66 2.429(8) . . ? C64 H63 2.08(5) . . ? C64 H65 2.08(5) . . ? C65 C7 2.533(7) . . ? C65 H64 2.09(5) . . ? C65 H7b 2.66(5) . . ? C66 C72 2.543(6) . . ? C66 H65 2.09(5) . . ? C66 H7a 2.07(4) . . ? C66 H7b 2.02(5) . . ? C6 H55 2.68(5) . . ? C6 H63 2.54(5) . . ? O71 C72 2.393(6) . . ? O71 C76 2.388(5) . . ? O71 C7 2.916(5) . . ? O71 C8 2.842(5) . . ? O71 O1 2.676(4) . . ? O71 O5 2.927(4) . . ? O71 S5' 3.781(5) . . ? O71 H7a 2.53(4) . . ? O71 H8b 2.50(4) . . ? C71 C73 2.418(7) . . ? C71 C74 2.807(7) . . ? C71 C75 2.421(6) . . ? C71 C7 2.555(6) . . ? C71 C8 2.538(6) . . ? C71 S5' 3.409(5) . . ? C71 H7a 2.59(3) . . ? C71 H8b 2.69(4) . . ? C72 C74 2.441(7) . . ? C72 C75 2.790(6) . . ? C72 C76 2.441(7) . . ? C72 S5' 3.901(6) . . ? C72 H73 2.07(5) . . ? C72 H7a 1.98(3) . . ? C72 H7b 2.05(4) . . ? C73 C75 2.387(8) . . ? C73 C76 2.793(8) . . ? C73 C7 2.510(6) . . ? C73 H74 2.00(5) . . ? C73 H7b 2.69(4) . . ? C74 C76 2.423(8) . . ? C74 S0 3.932(7) . . ? C74 H73 2.09(5) . . ? C74 H75 2.05(5) . . ? C75 C8 2.509(8) . . ? C75 S5' 3.721(7) . . ? C75 H74 2.06(6) . . ? C75 H8a 2.68(5) . . ? C76 C82 2.555(7) . . ? C76 S5' 3.340(6) . . ? C76 H75 2.02(5) . . ? C76 H8a 1.99(5) . . ? C76 H8b 2.12(5) . . ? C7 H65 2.69(5) . . ? C7 H73 2.62(5) . . ? O81 C82 2.389(5) . . ? O81 C86 2.395(6) . . ? O81 C8 2.834(5) . . ? O81 S2 3.243(3) . . ? O81 O3 2.924(5) . . ? O81 S3 3.821(4) . . ? O81 H1b 2.68(4) . . ? O81 H001'c 2.586(3) . . ? C81 C83 2.419(7) . . ? C81 C84 2.816(7) . . ? C81 C85 2.413(7) . . ? C81 C8 2.522(6) . . ? C81 S3 3.592(5) . . ? C81 H11 2.10(7) . . ? C81 H1b 2.63(4) . . ? C82 C84 2.421(8) . . ? C82 C85 2.760(8) . . ? C82 C86 2.422(7) . . ? C82 H83 1.91(4) . . ? C82 H8a 2.03(5) . . ? C82 H8b 2.04(4) . . ? C83 C85 2.363(8) . . ? C83 C86 2.780(7) . . ? C83 C8 2.528(7) . . ? C83 H84 2.05(5) . . ? C83 H8a 2.55(5) . . ? C84 C86 2.435(8) . . ? C84 H83 1.92(5) . . ? C84 H85 1.94(6) . . ? C85 H1a 2.54(4) . . ? C85 H84 2.00(5) . . ? C85 H002'b 2.616(7) . . ? C86 S3 3.675(6) . . ? C86 S0' 3.845(13) . . ? C86 H11 2.57(7) . . ? C86 H1a 2.02(5) . . ? C86 H1b 1.94(4) . . ? C86 H85 1.91(6) . . ? C86 H002'b 2.551(5) . . ? C8 S5' 3.732(6) . . ? C8 H75 2.63(5) . . ? C8 H83 2.62(5) . . ? O1 C101 2.616(6) . . ? O1 C102 2.630(5) . . ? O1 O4 2.950(4) . . ? S1 S1 4.4528(16) . '3 665' ? S1 C102 3.809(5) . '3 665' ? S1 O2 3.819(3) . . ? S1 O4 3.066(3) . . ? S1 S4 4.2130(17) . . ? S1 H3a 3.13(4) . . ? S1 H101a 2.2862(12) . . ? S1 H101b 2.2864(12) . . ? S1 H101c 2.2864(11) . . ? S1 H102a 3.3666(11) . '3 665' ? S1 H102a 2.2857(11) . . ? S1 H102b 2.2859(10) . . ? S1 H102b 3.4700(12) . '3 665' ? S1 H102c 2.2857(11) . . ? S1 H402b 3.5306(11) . . ? C101 C102 2.696(8) . . ? O2 C201 2.606(8) . . ? O2 C202 2.615(6) . . ? O2 H102c 2.610(3) . . ? S2 S7' 4.974(11) . . ? S2 O8 3.490(5) . . ? S2 S8 4.554(3) . . ? S2 C001 3.721(14) . . ? S2 S0' 4.928(11) . . ? S2 H11 2.90(7) . . ? S2 H102c 3.6137(12) . . ? S2 H201a 2.2953(14) . . ? S2 H201b 2.2957(14) . . ? S2 H201c 2.2961(14) . . ? S2 H202a 2.2881(13) . . ? S2 H202b 2.2867(12) . . ? S2 H202c 2.2877(12) . . ? S2 H701'c 3.6339(13) . . ? S2 H001a 3.4558(12) . . ? S2 H001c 3.2575(13) . . ? S2 H001'b 3.0276(13) . . ? S2 H001'c 3.5452(12) . . ? C201 C202 2.659(11) . . ? C201 S3 3.966(7) . '4 564' ? C202 S7' 3.819(12) . . ? C202 H201a 2.589(7) . . ? O3 C301 2.591(8) . . ? O3 C302 2.597(6) . . ? S3 H11 3.60(8) . . ? S3 H201a 3.4010(16) . '4 565' ? S3 H201c 3.5872(15) . '4 565' ? S3 H301a 2.2723(16) . . ? S3 H301b 2.2678(18) . . ? S3 H301c 2.2684(18) . . ? S3 H302a 2.2602(15) . . ? S3 H302b 2.2571(15) . . ? S3 H302c 2.2582(17) . . ? S3 H301'a 1.7494(18) . . ? S3 H301'b 2.4696(17) . . ? S3 H301'c 2.3725(17) . . ? S3 H302'a 1.7395(15) . . ? S3 H302'b 2.3625(17) . . ? S3 H302'c 2.4572(15) . . ? S3' O8 3.966(7) . '4 565' ? S3' S8 4.892(6) . '4 565' ? S3' H301b 2.194(7) . . ? S3' H301c 2.268(6) . . ? S3' H302b 2.310(5) . . ? S3' H302c 2.197(7) . . ? S3' H301'a 2.077(7) . . ? S3' H301'b 2.092(6) . . ? S3' H301'c 2.090(7) . . ? S3' H302'a 2.102(5) . . ? S3' H302'b 2.110(7) . . ? S3' H302'c 2.117(5) . . ? C301 C302 2.674(9) . . ? C301 H302a 2.669(7) . . ? C302 S9 3.964(10) . '4 565' ? O4 C401 2.623(7) . . ? O4 C402 2.584(8) . . ? O4 H401b 2.668(3) . . ? S4 O6 3.705(5) . 4 ? S4 S6 4.238(2) . 4 ? S4 O7 3.979(6) . '3 665' ? S4 C801 3.699(12) . '1 545' ? S4 H51 2.97(7) . . ? S4 H401a 2.2868(13) . . ? S4 H401b 2.2850(15) . . ? S4 H401c 2.2851(14) . . ? S4 H402a 2.3370(16) . . ? S4 H402b 2.3370(14) . . ? S4 H402c 2.3013(14) . . ? S4 H601a 3.6134(15) . 4 ? S4 H801b 3.1450(13) . '1 545' ? S4 H801c 3.4361(13) . '1 545' ? C401 C402 2.695(13) . . ? C402 H401a 2.593(9) . . ? O5 C501 2.604(7) . . ? O5 C502 2.561(7) . . ? O5 H501'c 2.687(3) . . ? S5 H501a 2.3072(17) . . ? S5 H501b 2.305(2) . . ? S5 H501c 2.306(2) . . ? S5 H502a 2.1921(17) . . ? S5 H502b 2.1899(16) . . ? S5 H502c 2.1903(19) . . ? S5 H501'a 1.813(2) . . ? S5 H501'b 2.5365(18) . . ? S5 H501'c 2.3648(18) . . ? S5 H502'b 2.2964(19) . . ? S5 H502'c 2.3979(16) . . ? S5' H4b 3.63(5) . . ? S5' H8a 3.35(5) . . ? S5' H501a 1.792(4) . . ? S5' H501b 2.495(5) . . ? S5' H501c 2.376(5) . . ? S5' H502b 2.183(4) . . ? S5' H502c 2.007(4) . . ? S5' H501'a 2.285(5) . . ? S5' H501'b 2.289(5) . . ? S5' H501'c 2.288(5) . . ? S5' H502'a 1.951(4) . . ? S5' H502'b 1.955(4) . . ? S5' H502'c 1.956(4) . . ? C501 C502 2.653(12) . . ? C501 H502a 2.650(6) . . ? O6 C601 2.659(8) . . ? O6 C602 2.647(10) . . ? O6 H24 2.63(5) . '3 665' ? O6 H701'b 2.612(5) . '4 564' ? S6 S8 4.353(4) . '4 564' ? S6 C802" 3.23(5) . '4 564' ? S6 H24 3.46(5) . '3 665' ? S6 H5a 3.13(4) . '4 554' ? S6 H601a 2.281(2) . . ? S6 H601b 2.279(2) . . ? S6 H601c 2.280(2) . . ? S6 H602a 2.317(2) . . ? S6 H602b 2.318(2) . . ? S6 H602c 2.318(2) . . ? S6 H701c 3.581(2) . '4 564' ? S6 H701'b 3.429(2) . '4 564' ? S6 H801b 3.614(2) . '4 564' ? S6 H802"a 3.681(2) . '4 564' ? S6 H802"b 3.090(2) . '4 564' ? S6 H802"c 2.506(2) . '4 564' ? C601 C602 2.664(10) . . ? O7 S7' 3.786(10) . '3 675' ? O7 C701 2.562(11) . . ? O7 C702 2.637(11) . . ? O7 H402c 2.350(6) . '3 665' ? O7 H702a 2.595(6) . '3 675' ? S7 S7' 4.185(9) . '3 675' ? S7 H24 3.59(4) . '2 655' ? S7 H25 3.42(5) . '2 655' ? S7 H2b 3.36(4) . . ? S7 H33 3.62(5) . '2 655' ? S7 H402c 3.225(3) . '3 665' ? S7 H701a 2.268(3) . . ? S7 H701b 2.268(3) . . ? S7 H701c 2.268(3) . . ? S7 H702a 3.428(2) . '3 675' ? S7 H702a 2.294(3) . . ? S7 H702b 2.294(3) . . ? S7 H702c 2.288(3) . . ? S7 H701'b 2.535(3) . . ? S7 H701'c 2.319(3) . . ? S7 H702'a 1.701(3) . . ? S7 H702'b 2.366(3) . . ? S7 H702'c 2.532(3) . . ? S7' S7' 3.356(12) . '3 675' ? S7' C702 3.220(11) . '3 675' ? S7' S8 4.602(12) . . ? S7' H202a 3.223(10) . . ? S7' H202c 3.482(10) . . ? S7' H701b 2.139(9) . . ? S7' H701c 2.274(8) . . ? S7' H702a 1.818(10) . . ? S7' H702a 2.391(8) . '3 675' ? S7' H702b 2.495(9) . . ? S7' H702c 3.299(9) . '3 675' ? S7' H702c 2.652(11) . . ? S7' H701'a 2.043(8) . . ? S7' H701'b 2.051(10) . . ? S7' H701'c 2.051(10) . . ? S7' H702'a 2.412(10) . . ? S7' H702'b 2.409(11) . . ? S7' H702'b 2.667(9) . '3 675' ? S7' H702'c 3.352(8) . '3 675' ? S7' H702'c 2.417(9) . . ? S7' H801c 3.664(11) . . ? S7' H802"b 3.564(11) . . ? C701 C702 2.663(14) . . ? C701 H802"b 2.674(10) . . ? C702 H701'a 2.636(10) . . ? O8 C801 2.576(12) . . ? O8 C802 2.680(14) . . ? O8 C802" 2.45(5) . . ? O8 H201c 2.681(5) . . ? O8 H202c 2.542(5) . . ? O8 H802"b 2.658(5) . . ? S8 S9 4.973(10) . . ? S8 C901 3.86(3) . . ? S8 S0 4.665(5) . . ? S8 O0' 3.526(16) . . ? S8 S0' 3.756(11) . . ? S8 H302'c 3.373(3) . '4 564' ? S8 H701a 3.446(4) . . ? S8 H701'b 3.581(4) . . ? S8 H801a 2.186(3) . . ? S8 H801b 2.187(3) . . ? S8 H801c 2.190(4) . . ? S8 H802a 2.449(4) . . ? S8 H802b 2.447(4) . . ? S8 H802c 2.449(4) . . ? S8 H802"a 2.006(3) . . ? S8 H802"b 2.011(4) . . ? S8 H802"c 2.009(3) . . ? S8 H901a 3.642(4) . . ? S8 H901c 3.241(4) . . ? S8 H001a 3.481(3) . . ? S8 H002a 3.112(4) . . ? S8 H001'b 3.686(3) . . ? C801 C802 2.57(2) . . ? C801 C802" 2.37(5) . . ? C801 H802"b 2.675(13) . . ? C801 H802"c 2.363(14) . . ? C802 S9 3.398(16) . . ? C802 H302'c 2.648(12) . '4 564' ? C802 H801a 2.642(13) . . ? C802 H901a 1.793(14) . . ? C802 H901b 2.636(14) . . ? C802 H901c 1.529(13) . . ? C802 H002a 2.459(12) . . ? C802" S0' 3.12(5) . . ? C802" H801b 2.62(5) . . ? C802" H801c 2.51(5) . . ? O9 S9 3.84(2) . '3 775' ? O9 C901 2.45(4) . . ? O9 C902 2.04(3) . '3 775' ? O9 C902 2.62(3) . . ? O9 S0 3.81(3) . '3 775' ? O9 H901a 2.68(3) . . ? O9 H901b 2.55(3) . . ? O9 H902a 2.16(2) . '3 775' ? O9 H902b 2.03(2) . '3 775' ? O9 H902c 1.69(2) . '3 775' ? O9 H002c 2.66(2) . '3 775' ? S9 S9 3.440(11) . '3 775' ? S9 S0 4.569(10) . '3 775' ? S9 S0 3.690(10) . . ? S9 C002 2.18(3) . . ? S9 O0' 3.83(2) . . ? S9 S0' 4.948(16) . . ? S9 H53 3.39(5) . '3 765' ? S9 H54 2.93(7) . '3 765' ? S9 H83 3.60(5) . '4 564' ? S9 H302c 3.598(8) . '4 564' ? S9 H302'b 3.534(7) . '4 564' ? S9 H302'c 3.598(8) . '4 564' ? S9 H802a 3.583(8) . . ? S9 H802b 2.565(9) . . ? S9 H802c 3.620(9) . . ? S9 H901a 2.245(8) . . ? S9 H901b 2.253(9) . . ? S9 H901c 2.267(9) . . ? S9 H902a 2.329(8) . . ? S9 H902b 2.349(7) . . ? S9 H902c 2.329(8) . . ? S9 H902c 1.988(8) . '3 775' ? S9 H002a 2.595(9) . . ? S9 H002b 2.032(9) . . ? S9 H002c 3.018(8) . '3 775' ? S9 H002c 2.015(9) . . ? C901 C902 2.55(4) . '3 775' ? C901 C902 2.68(3) . . ? C901 C002 2.85(3) . . ? C901 H802a 2.12(2) . . ? C901 H802b 1.53(3) . . ? C901 H802c 2.00(3) . . ? C901 H902a 2.70(2) . . ? C901 H902b 1.77(2) . '3 775' ? C901 H902c 2.69(2) . . ? C901 H002a 2.55(2) . . ? C901 H002c 2.61(2) . . ? C902 S0 3.40(3) . . ? C902 C002 2.46(4) . . ? C902 H901b 2.44(3) . '3 775' ? C902 H902c 1.71(2) . '3 775' ? C902 H002b 2.68(3) . . ? C902 H002c 1.56(3) . . ? C902 H002c 2.28(3) . '3 775' ? O0 C001 2.55(2) . . ? O0 C002 2.47(3) . . ? O0 H001a 2.645(19) . . ? O0 H002a 2.425(19) . . ? O0 H002c 2.32(2) . . ? O0 H001'a 2.51(2) . . ? O0 H002'b 2.52(2) . . ? O0 H002'c 1.97(2) . . ? S0 C002' 2.46(3) . . ? S0 H43 3.60(5) . '2 755' ? S0 H44 3.18(4) . '2 755' ? S0 H54 3.25(7) . '3 765' ? S0 H802b 3.642(4) . . ? S0 H902a 3.308(5) . '3 775' ? S0 H902b 3.570(5) . . ? S0 H902c 2.898(5) . . ? S0 H001a 2.170(4) . . ? S0 H001b 2.175(4) . . ? S0 H001c 2.176(4) . . ? S0 H002a 1.974(4) . . ? S0 H002b 1.982(5) . . ? S0 H002c 1.978(5) . . ? S0 H001'b 2.268(4) . . ? S0 H001'c 2.400(4) . . ? S0 H002'a 2.128(5) . . ? S0 H002'b 3.065(5) . . ? S0 H002'c 3.178(5) . . ? C001 C002 2.55(3) . . ? C001 O0' 2.80(2) . . ? C001 C002' 2.74(3) . . ? C001 H002a 2.508(15) . . ? C002 O0' 2.25(3) . . ? C002 S0' 2.94(3) . . ? C002 H802b 2.42(2) . . ? C002 H901c 2.55(2) . . ? C002 H902a 2.22(3) . '3 775' ? C002 H902c 2.21(2) . . ? C002 H001c 2.57(2) . . ? C002 H001'a 2.13(3) . . ? C002 H001'b 2.56(3) . . ? O0' C002' 2.51(3) . . ? O0' H802"a 2.547(17) . . ? O0' H902c 2.515(18) . . ? O0' H001a 2.585(17) . . ? O0' H002a 1.709(16) . . ? O0' H002c 2.092(18) . . ? O0' H002'a 2.648(16) . . ? O0' H002'c 2.600(16) . . ? S0' H1a 3.50(5) . . ? S0' H1b 3.09(5) . . ? S0' H802"a 2.128(11) . . ? S0' H802"b 3.617(11) . . ? S0' H802"c 3.379(11) . . ? S0' H001b 2.323(11) . . ? S0' H001c 2.820(12) . . ? S0' H002a 2.492(13) . . ? S0' H002b 3.482(13) . . ? S0' H002c 3.206(13) . . ? S0' H001'a 2.453(12) . . ? S0' H001'b 2.468(11) . . ? S0' H001'c 2.421(11) . . ? S0' H002'a 1.978(10) . . ? S0' H002'b 1.947(12) . . ? S0' H002'c 1.958(11) . . ? C002' H001b 2.66(2) . . ? H11 H1b 2.24(9) . . ? H13 H14 2.38(7) . . ? H13 H1a 2.34(8) . . ? H14 H15 2.32(6) . . ? H1a H1b 1.45(6) . . ? H1a H85 2.29(7) . . ? H23 H24 2.32(6) . . ? H24 H25 2.26(7) . . ? H24 H702b 2.39(4) . '2 645' ? H2a H2b 1.64(7) . . ? H33 H34 2.31(6) . . ? H34 H35 2.31(7) . . ? H35 H6b 2.35(6) . 4 ? H3a H3b 1.55(6) . . ? H3b H401b 2.19(4) . . ? H43 H44 2.36(7) . . ? H43 H4a 2.18(6) . . ? H44 H75 2.32(6) . '2 745' ? H45 H5b 2.29(6) . . ? H4a H4b 1.47(6) . . ? H4b H8b 2.05(6) . . ? H51 H5a 2.11(9) . . ? H53 H5b 2.38(7) . . ? H54 H902a 2.36(7) . '1 545' ? H54 H002b 2.34(7) . '3 765' ? H5a H5b 1.59(6) . . ? H63 H6b 2.32(7) . . ? H65 H73 2.32(7) . . ? H6a H6b 1.53(8) . . ? H73 H74 2.34(7) . . ? H7a H7b 1.41(6) . . ? H7b H201b 2.26(5) . . ? H83 H84 2.30(7) . . ? H83 H8a 2.34(7) . . ? H84 H85 2.26(8) . . ? H8a H8b 1.47(7) . . ? H101a H101b 1.55140(17) . . ? H101a H101c 1.55148(10) . . ? H101b H101c 1.55147(11) . . ? H102a H102b 1.55115(13) . . ? H102a H102c 1.55141(10) . . ? H102b H102c 1.55162(11) . . ? H201a H201b 1.55133(10) . . ? H201a H201c 1.55127(10) . . ? H201b H201c 1.55134(17) . . ? H201c H302b 2.27134(16) . '4 564' ? H201c H001'b 2.37700(16) . . ? H202a H202b 1.55141(12) . . ? H202a H202c 1.55144(9) . . ? H202b H202c 1.55125(15) . . ? H301a H301b 1.55167(10) . . ? H301a H301c 1.55159(12) . . ? H301a H302a 2.3600(2) . . ? H301a H301'a 1.8850(2) . . ? H301a H301'c 1.24582(7) . . ? H301b H301c 1.55155(12) . . ? H301b H301'a 1.24507(7) . . ? H301b H301'b 1.66683(11) . . ? H301c H301'c 1.67230(13) . . ? H301c H702c 2.33969(14) . '2 645' ? H302a H302b 1.55172(13) . . ? H302a H302c 1.55110(11) . . ? H302a H302'a 1.8787(2) . . ? H302a H302'b 1.27581(8) . . ? H302a H802a 2.36562(17) . '4 565' ? H302b H302c 1.55153(11) . . ? H302b H302'b 1.66019(11) . . ? H302c H302'a 1.27711(7) . . ? H302c H302'c 1.66695(10) . . ? H301'a H301'b 1.55142(15) . . ? H301'a H301'c 1.55111(11) . . ? H301'b H301'c 1.55125(12) . . ? H301'b H702c 2.23672(15) . '2 645' ? H302'a H302'b 1.55134(10) . . ? H302'a H302'c 1.55122(15) . . ? H302'b H302'c 1.55127(11) . . ? H302'c H802a 2.19157(19) . '4 565' ? H302'c H901a 2.36722(16) . '4 565' ? H401a H401b 1.55141(12) . . ? H401a H401c 1.55139(11) . . ? H401b H401c 1.55134(16) . . ? H402a H402b 1.55170(12) . . ? H402a H402c 1.54596(11) . . ? H402b H402c 1.51549(17) . . ? H501a H501b 1.55129(10) . . ? H501a H501c 1.55115(10) . . ? H501a H501'a 1.89720(18) . . ? H501a H501'b 1.01403(7) . . ? H501a H501'c 1.12515(7) . . ? H501b H501c 1.55130(12) . . ? H501b H501'a 1.11485(8) . . ? H501b H501'b 1.63110(10) . . ? H501c H501'a 1.01717(7) . . ? H501c H501'c 1.73742(13) . . ? H502a H502b 1.55140(13) . . ? H502a H502c 1.55147(13) . . ? H502a H502'a 1.8654(2) . . ? H502a H502'b 1.34784(9) . . ? H502b H502c 1.55155(11) . . ? H502b H502'b 1.62172(10) . . ? H502c H502'a 1.35228(9) . . ? H502c H502'c 1.65738(10) . . ? H501'a H501'b 1.55143(13) . . ? H501'a H501'c 1.55128(13) . . ? H501'b H501'b 2.33061(18) . '3 765' ? H501'b H501'c 1.55134(13) . . ? H502'a H502'b 1.55154(10) . . ? H502'a H502'c 1.55119(13) . . ? H502'b H502'c 1.55145(10) . . ? H601a H601b 1.55134(9) . . ? H601a H601c 1.55151(9) . . ? H601b H601c 1.55151(15) . . ? H602a H602b 1.55114(10) . . ? H602a H602c 1.55117(10) . . ? H602b H602c 1.55105(15) . . ? H701a H701b 1.55150(13) . . ? H701a H701c 1.55150(14) . . ? H701a H701'a 1.85538(13) . . ? H701a H701'c 1.40237(13) . . ? H701a H802"b 2.1778(2) . . ? H701b H701c 1.55161(14) . . ? H701b H701'a 1.40110(8) . . ? H701b H701'b 1.60048(17) . . ? H701c H701'c 1.63171(13) . . ? H702a H702b 1.55128(14) . . ? H702a H702c 1.55151(11) . . ? H702a H702'a 1.90023(14) . . ? H702a H702'b 1.10450(10) . . ? H702a H702'c 1.10878(9) . . ? H702b H702c 1.55143(11) . . ? H702b H702'a 1.10643(8) . . ? H702b H702'b 1.73101(11) . . ? H702c H702'a 1.10713(7) . . ? H702c H702'c 1.60398(12) . . ? H701'a H701'b 1.55127(9) . . ? H701'a H701'c 1.55151(9) . . ? H701'b H701'c 1.55130(17) . . ? H701'b H802"b 1.89007(16) . . ? H702'a H702'b 1.55164(12) . . ? H702'a H702'c 1.55120(10) . . ? H702'b H702'c 1.55134(10) . . ? H801a H801b 1.55132(11) . . ? H801a H801c 1.55133(11) . . ? H801b H801c 1.55117(12) . . ? H801b H802"c 2.20380(15) . . ? H802a H802b 1.55142(9) . . ? H802a H802c 1.55131(10) . . ? H802a H901a 1.52275(12) . . ? H802a H901c 2.07291(15) . . ? H802b H802c 1.55126(15) . . ? H802b H901a 1.54269(11) . . ? H802b H901c 1.10394(8) . . ? H802b H002a 1.66969(10) . . ? H802c H901a 2.11126(15) . . ? H802c H901b 2.35394(16) . . ? H802c H901c 1.40923(10) . . ? H802"a H802"b 1.55127(14) . . ? H802"a H802"c 1.55132(15) . . ? H802"a H001a 2.2726(2) . . ? H802"b H802"c 1.55116(12) . . ? H901a H901b 1.55133(10) . . ? H901a H901c 1.55121(14) . . ? H901b H901c 1.55131(9) . . ? H901b H902b 1.58359(11) . '3 775' ? H901c H902b 2.14010(19) . '3 775' ? H901c H002a 1.99897(18) . . ? H901c H002c 2.29598(15) . . ? H902a H902a 1.68221(18) . '3 775' ? H902a H902b 1.56887(15) . . ? H902a H902c 1.55645(9) . . ? H902a H902c 1.56500(11) . '3 775' ? H902a H002b 2.22738(16) . '3 775' ? H902a H002c 1.60622(11) . '3 775' ? H902b H902b 2.01339(13) . '3 775' ? H902b H902c 1.57945(10) . . ? H902b H902c 1.72890(14) . '3 775' ? H902b H002c 2.05417(17) . . ? H902b H002c 2.24890(15) . '3 775' ? H902c H002c 1.15919(9) . . ? H001a H001b 1.55135(12) . . ? H001a H001c 1.55130(10) . . ? H001a H001'a 1.83977(13) . . ? H001a H001'b 1.06612(8) . . ? H001a H001'c 1.43257(13) . . ? H001b H001c 1.55139(14) . . ? H001b H001'a 1.38830(8) . . ? H001b H001'b 1.72549(11) . . ? H001c H001'a 1.18063(9) . . ? H001c H001'c 1.42935(13) . . ? H002a H002b 1.55136(9) . . ? H002a H002c 1.55146(14) . . ? H002a H001'b 2.3822(2) . . ? H002b H002c 1.55136(11) . . ? H002b H001'a 2.19695(15) . . ? H001'a H001'b 1.55120(13) . . ? H001'a H001'c 1.55135(9) . . ? H001'b H001'c 1.55122(11) . . ? H002'a H002'b 1.55154(11) . . ? H002'a H002'c 1.55137(10) . . ? H002'b H002'c 1.55134(15) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 3839.88 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 28 _reflns_limit_k_min 0 _reflns_limit_k_max 24 _reflns_limit_l_min -29 _reflns_limit_l_max 28 _reflns_number_observed ? _reflns_d_resolution_high .728 _reflns_d_resolution_low 13.658 _diffrn_reflns_av_sigmaI/netI .054 _diffrn_reflns_theta_min 1.49 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type atomblock _refine_ls_number_restraints 12 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .067 _refine_ls_wR_factor_all .056 _refine_ls_goodness_of_fit_all 1.453 _refine_ls_shift/su_mean .005 #===END #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_eucal7 _database_code_CSD 209934 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C175 H248 Eu4 N4 O30 S6' _chemical_formula_moiety ? _chemical_formula_weight 3688.14 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P_1_21/n_1 _symmetry_space_group_name_Hall -p_2yn 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 21.152(4) _cell_length_b 33.453(7) _cell_length_c 30.524(5) _cell_angle_alpha 90.00000 _cell_angle_beta 92.54(2) _cell_angle_gamma 90.00000 _cell_volume 21577(7) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.135 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 14 _cell_measurement_theta_min 12.3 _cell_measurement_theta_max 14.5 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu 1.261 _exptl_crystal_description block _exptl_crystal_size_max .24 _exptl_crystal_size_mid .2 _exptl_crystal_size_min .14 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type CAD4 _diffrn_measurement_method '2\q-\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; XTAL absorb ; _exptl_absorpt_correction_T_min .79 _exptl_absorpt_correction_T_max .85 _diffrn_reflns_number 37850 _reflns_number_total 37850 _reflns_Friedel_coverage 0 _reflns_number_gt 12380 _reflns_threshold_expression 'I > 3.00 sig(I )' _diffrn_reflns_theta_max 25.03 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 39 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 36 _diffrn_standards_number 6 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .093 _refine_ls_wR_factor_ref .112 _refine_ls_goodness_of_fit_ref 2.402 _refine_ls_number_reflns 12379 _refine_ls_number_parameters 1853 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .118 _refine_diff_density_min -.852 _refine_diff_density_max 2.86 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Enraf Nonius software' _computing_cell_refinement 'Enraf Nonius software' _computing_data_reduction xtal _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O ? 0 120 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 16 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' C ? 0 700 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 992 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Eu ? 0 16 -.542 3.669 'Int Tables Vol IV Tables 2.2B and 2.3.1' Cl ? 0 0 .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 24 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Eu1 .89050(6) .69576(4) .41236(5) .0579(9) Uani ? ? 1.00000 ? ? Eu2 .73757(6) .64256(4) .43281(5) .0585(9) Uani ? ? 1.00000 ? ? Eu3 .69341(6) .74308(4) .47776(5) .0618(9) Uani ? ? 1.00000 ? ? Eu4 .73801(6) .73396(4) .36020(5) .0621(9) Uani ? ? 1.00000 ? ? O1 .6773(7) .6999(4) .4156(5) .064(11) Uani ? ? 1.00000 ? ? O2 .7927(7) .6741(4) .3725(5) .058(10) Uani ? ? 1.00000 ? ? C0 .8262(11) .7388(7) .4738(9) .077(19) Uani ? ? 1.00000 ? ? O101 .7919(6) .7211(4) .4432(5) .061(11) Uani ? ? 1.00000 ? ? O102 .8855(7) .7347(5) .4764(5) .083(13) Uani ? ? 1.00000 ? ? O103 .8003(7) .7604(5) .5034(6) .080(12) Uani ? ? 1.00000 ? ? O111 .9337(7) .6687(4) .3506(5) .062(11) Uani ? ? 1.00000 ? ? C111 .9856(11) .6794(6) .3313(7) .057(16) Uani ? ? 1.00000 ? ? C112 1.0406(11) .6554(7) .3344(8) .065(18) Uani ? ? 1.00000 ? ? C113 1.0978(10) .6694(7) .3162(9) .069(18) Uani ? ? 1.00000 ? ? C114 1.1022(10) .7064(7) .2983(8) .069(18) Uani ? ? 1.00000 ? ? C1141 1.1660(9) .7246(6) .2850(6) .09(2) Uani ? ? 1.00000 ? ? C1142 1.193(2) .6949(13) .2528(15) .088(18) Uiso ? ? .50000 ? ? C1143 1.160(2) .7651(13) .2633(15) .091(19) Uiso ? ? .50000 ? ? C1144 1.208(2) .7258(13) .3245(14) .081(17) Uiso ? ? .50000 ? ? C1142' 1.219(3) .6977(16) .2958(18) .15(3) Uiso ? ? .50000 ? ? C1143' 1.163(2) .7347(14) .2389(15) .11(2) Uiso ? ? .50000 ? ? C1144' 1.176(3) .7646(16) .3090(18) .14(3) Uiso ? ? .50000 ? ? C115 1.0461(11) .7282(7) .2928(8) .08(2) Uani ? ? 1.00000 ? ? C116 .9886(10) .7142(8) .3086(8) .08(2) Uani ? ? 1.00000 ? ? C11 1.0346(12) .6125(8) .3512(9) .08(2) Uani ? ? 1.00000 ? ? O121 .9053(7) .6040(4) .3211(5) .072(12) Uani ? ? 1.00000 ? ? C121 .9495(11) .5797(7) .3063(7) .063(17) Uani ? ? 1.00000 ? ? C122 .9305(12) .5520(7) .2756(9) .09(2) Uani ? ? 1.00000 ? ? C123 .9717(14) .5254(8) .2587(10) .11(3) Uani ? ? 1.00000 ? ? C124 1.0365(12) .5271(7) .2726(8) .09(2) Uani ? ? 1.00000 ? ? C1241 1.0848(11) .4932(8) .2564(8) .13(3) Uani ? ? 1.00000 ? ? C1242 1.1515(15) .5047(10) .2689(13) .19(4) Uani ? ? 1.00000 ? ? C1243 1.0762(18) .4901(13) .2067(12) .23(5) Uani ? ? 1.00000 ? ? C1244 1.072(2) .4527(9) .2783(14) .22(5) Uani ? ? 1.00000 ? ? C125 1.0547(12) .5558(7) .3035(8) .08(2) Uani ? ? 1.00000 ? ? C126 1.0125(11) .5829(7) .3198(8) .064(17) Uani ? ? 1.00000 ? ? C12 .8620(13) .5495(7) .2556(10) .09(2) Uani ? ? 1.00000 ? ? O131 .8042(9) .6253(5) .2787(5) .094(14) Uani ? ? 1.00000 ? ? C131 .8240(11) .6196(7) .2367(9) .08(2) Uani ? ? 1.00000 ? ? C132 .8231(11) .6484(6) .2069(8) .070(18) Uani ? ? 1.00000 ? ? C133 .8371(14) .6418(7) .1633(9) .09(2) Uani ? ? 1.00000 ? ? C134 .8567(14) .6049(9) .1502(8) .10(2) Uani ? ? 1.00000 ? ? C1341 .8681(16) .5984(8) .1036(11) .13(3) Uani ? ? 1.00000 ? ? C1342 .914(2) .5612(12) .0959(11) .19(4) Uani ? ? 1.00000 ? ? C1343 .905(2) .6307(11) .0805(12) .22(4) Uani ? ? 1.00000 ? ? C1344 .808(2) .5858(15) .0802(13) .24(5) Uani ? ? 1.00000 ? ? C135 .8644(13) .5761(7) .1824(8) .08(2) Uani ? ? 1.00000 ? ? C136 .8484(12) .5831(7) .2239(8) .07(2) Uani ? ? 1.00000 ? ? C13 .8057(11) .6906(7) .2189(9) .08(2) Uani ? ? 1.00000 ? ? O141 .7158(7) .6849(5) .2875(5) .074(12) Uani ? ? 1.00000 ? ? C141 .6951(10) .6943(7) .2474(7) .062(17) Uani ? ? 1.00000 ? ? C142 .6289(12) .7046(7) .2379(8) .07(2) Uani ? ? 1.00000 ? ? C143 .6097(13) .7188(10) .1973(9) .11(3) Uani ? ? 1.00000 ? ? C144 .6528(13) .7240(8) .1631(8) .10(2) Uani ? ? 1.00000 ? ? C1441 .6315(9) .7432(7) .1154(7) .16(3) Uani ? ? 1.00000 ? ? C1442 .678(3) .7346(18) .081(2) .20(4) Uiso ? ? .50000 ? ? C1443 .572(3) .7260(18) .101(2) .20(4) Uiso ? ? .50000 ? ? C1444 .627(3) .789(2) .124(2) .27(5) Uiso ? ? .50000 ? ? C1442' .636(3) .7120(18) .081(2) .20(4) Uiso ? ? .50000 ? ? C1443' .567(2) .7587(16) .1175(17) .14(3) Uiso ? ? .50000 ? ? C1444' .678(3) .779(2) .104(2) .24(5) Uiso ? ? .50000 ? ? C145 .7158(12) .7133(9) .1752(11) .11(3) Uani ? ? 1.00000 ? ? C146 .7350(12) .6994(8) .2156(7) .08(2) Uani ? ? 1.00000 ? ? C14 .5780(11) .6997(8) .2731(8) .08(2) Uani ? ? 1.00000 ? ? O151 .6354(7) .7391(5) .3442(6) .089(13) Uani ? ? 1.00000 ? ? C151 .5842(11) .7558(8) .3247(9) .08(2) Uani ? ? 1.00000 ? ? C152 .5590(11) .7903(7) .3425(9) .08(2) Uani ? ? 1.00000 ? ? C153 .5063(11) .8073(7) .3213(8) .074(19) Uani ? ? 1.00000 ? ? C154 .4810(13) .7939(8) .2836(9) .09(2) Uani ? ? 1.00000 ? ? C1541 .4230(15) .8159(10) .2596(11) .126(12) Uiso ? ? 1.00000 ? ? C1542 .4425(18) .8282(15) .2199(13) .23(5) Uani ? ? 1.00000 ? ? C1543 .370(2) .7890(13) .254(2) .30(6) Uani ? ? 1.00000 ? ? C1544 .400(2) .8490(16) .282(2) .38(8) Uani ? ? 1.00000 ? ? C155 .5019(12) .7579(9) .2695(9) .10(2) Uani ? ? 1.00000 ? ? C156 .5546(12) .7396(7) .2889(9) .08(2) Uani ? ? 1.00000 ? ? C15 .5871(11) .8069(6) .3835(9) .073(18) Uani ? ? 1.00000 ? ? O161 .7138(7) .7797(4) .4137(5) .069(11) Uani ? ? 1.00000 ? ? C161 .7087(11) .8172(6) .3964(7) .061(17) Uani ? ? 1.00000 ? ? C162 .7614(12) .8404(7) .3903(8) .073(19) Uani ? ? 1.00000 ? ? C163 .7503(13) .8808(7) .3730(10) .10(2) Uani ? ? 1.00000 ? ? C164 .6909(13) .8947(8) .3577(10) .10(2) Uani ? ? 1.00000 ? ? C1641 .6925(17) .9391(11) .3398(12) .153(15) Uiso ? ? 1.00000 ? ? C1642 .719(2) .9666(14) .3723(15) .22(2) Uiso ? ? 1.00000 ? ? C1643 .626(2) .9476(13) .3246(14) .21(2) Uiso ? ? 1.00000 ? ? C1644 .730(2) .9387(12) .2990(13) .189(18) Uiso ? ? 1.00000 ? ? C165 .6429(12) .8682(7) .3615(9) .08(2) Uani ? ? 1.00000 ? ? C166 .6480(12) .8313(7) .3801(9) .08(2) Uani ? ? 1.00000 ? ? C16 .8260(13) .8267(7) .4055(9) .09(2) Uani ? ? 1.00000 ? ? O171 .8473(7) .7510(4) .3688(5) .062(11) Uani ? ? 1.00000 ? ? C171 .8786(11) .7829(6) .3537(8) .062(17) Uani ? ? 1.00000 ? ? C172 .8688(11) .8198(7) .3693(8) .067(18) Uani ? ? 1.00000 ? ? C173 .8993(13) .8524(7) .3536(9) .09(2) Uani ? ? 1.00000 ? ? C174 .9388(13) .8494(7) .3184(9) .10(2) Uani ? ? 1.00000 ? ? C1741 .9768(10) .8873(6) .2993(7) .14(3) Uani ? ? 1.00000 ? ? C1742 1.016(3) .9039(16) .3347(17) .15(3) Uiso ? ? .50000 ? ? C1743 .928(3) .9168(18) .2848(19) .19(4) Uiso ? ? .50000 ? ? C1744 1.014(2) .8776(14) .2626(15) .10(2) Uiso ? ? .50000 ? ? C1742' 1.049(2) .8788(16) .3008(18) .14(3) Uiso ? ? .50000 ? ? C1743' .954(3) .8917(17) .2527(18) .17(3) Uiso ? ? .50000 ? ? C1744' .968(2) .9216(13) .3235(15) .089(19) Uiso ? ? .50000 ? ? C175 .9489(12) .8119(7) .3022(9) .08(2) Uani ? ? 1.00000 ? ? C176 .9182(12) .7784(6) .3178(8) .067(18) Uani ? ? 1.00000 ? ? C17 .9288(11) .7387(7) .2967(8) .066(17) Uani ? ? 1.00000 ? ? O211 .5870(7) .7320(5) .4837(5) .070(12) Uani ? ? 1.00000 ? ? C211 .5509(11) .7265(7) .5187(8) .065(18) Uani ? ? 1.00000 ? ? C212 .5062(11) .7579(7) .5283(8) .071(18) Uani ? ? 1.00000 ? ? C213 .4709(14) .7560(8) .5655(10) .10(2) Uani ? ? 1.00000 ? ? C214 .4721(12) .7243(7) .5904(9) .13(3) Uani ? ? 1.00000 ? ? C2141 .4390(10) .7236(6) .6337(7) .17(4) Uani ? ? 1.00000 ? ? C2142 .450(2) .6888(13) .6616(14) .085(18) Uiso ? ? .50000 ? ? C2143 .370(2) .7319(13) .6242(15) .085(18) Uiso ? ? .50000 ? ? C2144 .466(3) .7618(16) .6603(18) .14(3) Uiso ? ? .50000 ? ? C2142' .399(3) .6860(18) .630(2) .20(4) Uiso ? ? .50000 ? ? C2143' .398(3) .7548(17) .6385(18) .18(3) Uiso ? ? .50000 ? ? C2144' .484(3) .7199(18) .671(2) .19(4) Uiso ? ? .50000 ? ? C215 .5133(13) .6928(9) .5814(8) .10(2) Uani ? ? 1.00000 ? ? C216 .5516(11) .6945(7) .5444(8) .068(18) Uani ? ? 1.00000 ? ? C21 .4953(11) .7912(7) .4963(9) .08(2) Uani ? ? 1.00000 ? ? O221 .5087(7) .7382(5) .4213(5) .076(12) Uani ? ? 1.00000 ? ? C221 .4555(12) .7565(7) .4266(8) .08(2) Uani ? ? 1.00000 ? ? C222 .4030(13) .7494(7) .3964(9) .09(2) Uani ? ? 1.00000 ? ? C223 .3471(12) .7688(9) .4003(10) .10(2) Uani ? ? 1.00000 ? ? C224 .3350(14) .7952(9) .4320(10) .16(3) Uani ? ? 1.00000 ? ? C2241 .2667(11) .8155(7) .4367(7) .17(4) Uani ? ? 1.00000 ? ? C2242 .257(2) .8415(15) .4001(17) .13(3) Uiso ? ? .50000 ? ? C2243 .259(2) .8347(15) .4791(16) .12(2) Uiso ? ? .50000 ? ? C2244 .220(3) .7799(18) .434(2) .20(4) Uiso ? ? .50000 ? ? C2242' .234(2) .8176(16) .3943(17) .14(3) Uiso ? ? .50000 ? ? C2243' .280(3) .8584(17) .450(2) .19(4) Uiso ? ? .50000 ? ? C2244' .229(3) .794(2) .473(2) .25(5) Uiso ? ? .50000 ? ? C225 .3877(16) .8031(9) .4624(11) .13(3) Uani ? ? 1.00000 ? ? C226 .4467(12) .7835(7) .4592(9) .08(2) Uani ? ? 1.00000 ? ? C22 .4120(10) .7192(8) .3626(8) .08(2) Uani ? ? 1.00000 ? ? O231 .5237(7) .6695(5) .3880(6) .095(14) Uani ? ? 1.00000 ? ? C231 .4634(11) .6539(7) .3960(10) .09(2) Uani ? ? 1.00000 ? ? C232 .4623(13) .6198(8) .4196(11) .11(2) Uani ? ? 1.00000 ? ? C233 .4057(13) .6026(10) .4267(15) .18(4) Uani ? ? 1.00000 ? ? C234 .3534(16) .6187(10) .4059(10) .138(13) Uiso ? ? 1.00000 ? ? C2341 .2839(12) .5929(7) .4094(8) .200(19) Uiso ? ? 1.00000 ? ? C2342 .274(2) .5866(15) .4570(16) .11(2) Uiso ? ? .50000 ? ? C2343 .229(2) .6147(14) .3883(16) .10(2) Uiso ? ? .50000 ? ? C2344 .297(3) .5515(16) .3834(17) .13(3) Uiso ? ? .50000 ? ? C2342' .286(3) .5592(18) .4427(19) .19(4) Uiso ? ? .50000 ? ? C2343' .235(3) .623(2) .428(2) .33(7) Uiso ? ? .50000 ? ? C2344' .271(3) .580(2) .364(2) .31(6) Uiso ? ? .50000 ? ? C235 .3562(14) .6576(9) .3846(10) .110(11) Uiso ? ? 1.00000 ? ? C236 .4130(11) .6764(7) .3822(9) .08(2) Uani ? ? 1.00000 ? ? C23 .5219(11) .6016(7) .4421(10) .09(2) Uani ? ? 1.00000 ? ? O241 .6242(7) .6163(4) .3856(6) .074(12) Uani ? ? 1.00000 ? ? C241 .5986(11) .5780(7) .3888(8) .070(18) Uani ? ? 1.00000 ? ? C242 .6254(12) .5484(7) .3637(8) .08(2) Uani ? ? 1.00000 ? ? C243 .5972(13) .5087(7) .3706(10) .10(2) Uani ? ? 1.00000 ? ? C244 .5498(11) .5008(7) .3969(9) .10(2) Uani ? ? 1.00000 ? ? C2441 .5282(9) .4585(7) .4035(7) .13(3) Uani ? ? 1.00000 ? ? C2442 .471(2) .4570(16) .4322(17) .14(3) Uiso ? ? .50000 ? ? C2443 .512(2) .4402(14) .3561(15) .10(2) Uiso ? ? .50000 ? ? C2444 .580(3) .4354(17) .4266(18) .17(3) Uiso ? ? .50000 ? ? C2442' .460(3) .4582(16) .3979(17) .15(3) Uiso ? ? .50000 ? ? C2443' .552(2) .4318(15) .3736(17) .14(3) Uiso ? ? .50000 ? ? C2444' .547(3) .4456(16) .4504(17) .14(3) Uiso ? ? .50000 ? ? C245 .5279(11) .5317(7) .4205(10) .09(2) Uani ? ? 1.00000 ? ? C246 .5504(11) .5697(7) .4173(8) .069(18) Uani ? ? 1.00000 ? ? C24 .6799(12) .5539(7) .3315(8) .07(2) Uani ? ? 1.00000 ? ? O251 .7678(7) .5971(4) .3848(5) .063(11) Uani ? ? 1.00000 ? ? C251 .7832(11) .5594(6) .3769(8) .064(17) Uani ? ? 1.00000 ? ? C252 .8392(11) .5433(7) .3918(8) .066(18) Uani ? ? 1.00000 ? ? C253 .8523(11) .5026(7) .3856(8) .071(18) Uani ? ? 1.00000 ? ? C254 .8104(11) .4788(7) .3614(8) .068(18) Uani ? ? 1.00000 ? ? C2541 .8236(14) .4349(8) .3570(10) .10(2) Uani ? ? 1.00000 ? ? C2542 .7726(16) .4105(10) .3350(14) .17(3) Uani ? ? 1.00000 ? ? C2543 .844(2) .4164(9) .3973(14) .22(4) Uani ? ? 1.00000 ? ? C2544 .8793(18) .4280(10) .3279(14) .18(4) Uani ? ? 1.00000 ? ? C255 .7566(11) .4949(7) .3444(9) .08(2) Uani ? ? 1.00000 ? ? C256 .7418(11) .5354(7) .3523(8) .070(19) Uani ? ? 1.00000 ? ? C25 .8876(10) .5694(7) .4141(8) .065(17) Uani ? ? 1.00000 ? ? O261 .8438(7) .6426(5) .4542(5) .076(12) Uani ? ? 1.00000 ? ? C261 .8605(11) .6102(7) .4812(7) .059(7) Uiso ? ? 1.00000 ? ? C262 .8577(11) .6166(6) .5269(8) .058(17) Uani ? ? 1.00000 ? ? C263 .8728(10) .5857(7) .5519(8) .063(17) Uani ? ? 1.00000 ? ? C264 .8939(11) .5473(7) .5354(8) .069(18) Uani ? ? 1.00000 ? ? C2641 .9109(11) .5137(8) .5663(8) .08(2) Uani ? ? 1.00000 ? ? C2642 .9708(15) .5246(9) .5942(13) .15(3) Uani ? ? 1.00000 ? ? C2643 .8608(15) .5065(9) .6010(12) .14(3) Uani ? ? 1.00000 ? ? C2644 .9215(18) .4721(9) .5451(12) .15(3) Uani ? ? 1.00000 ? ? C265 .8959(11) .5442(6) .4914(8) .066(18) Uani ? ? 1.00000 ? ? C266 .8811(10) .5737(6) .4636(9) .072(18) Uani ? ? 1.00000 ? ? C26 .8336(10) .6550(7) .5462(8) .062(17) Uani ? ? 1.00000 ? ? O271 .7165(7) .6738(4) .4977(5) .056(10) Uani ? ? 1.00000 ? ? C271 .7164(9) .6603(6) .5400(8) .056(16) Uani ? ? 1.00000 ? ? C272 .6548(10) .6515(6) .5614(8) .058(16) Uani ? ? 1.00000 ? ? C273 .6569(11) .6369(6) .6035(7) .057(16) Uani ? ? 1.00000 ? ? C274 .7088(11) .6310(6) .6275(7) .068(18) Uani ? ? 1.00000 ? ? C2741 .7050(9) .6160(6) .6738(7) .09(2) Uani ? ? 1.00000 ? ? C2742 .650(2) .6384(15) .6968(16) .12(2) Uiso ? ? .50000 ? ? C2743 .766(2) .6206(14) .7015(15) .10(2) Uiso ? ? .50000 ? ? C2744 .691(3) .5723(16) .6708(18) .15(3) Uiso ? ? .50000 ? ? C2742' .642(2) .6042(15) .6857(16) .12(2) Uiso ? ? .50000 ? ? C2743' .724(3) .6497(17) .7034(19) .17(3) Uiso ? ? .50000 ? ? C2744' .756(3) .5848(19) .683(2) .23(4) Uiso ? ? .50000 ? ? C275 .7666(10) .6376(7) .6075(8) .063(17) Uani ? ? 1.00000 ? ? C276 .7691(10) .6513(6) .5676(7) .054(16) Uani ? ? 1.00000 ? ? C27 .5941(12) .6573(6) .5329(7) .062(17) Uani ? ? 1.00000 ? ? O10 .6888(9) .7469(5) .5502(6) .106(15) Uani ? ? 1.00000 ? ? S10 .7038(9) .7705(5) .5909(5) .102(15) Uani ? ? .49(3) ? ? S10' .699(2) .7484(12) .5915(13) .33(2) Uiso ? ? .51(3) ? ? C101 .760(3) .7478(18) .621(2) .31(3) Uiso ? ? 1.00000 ? ? C102 .632(2) .7629(16) .6228(17) .26(2) Uiso ? ? 1.00000 ? ? O20 .9801(7) .7397(5) .4107(6) .091(14) Uani ? ? 1.00000 ? ? S20 .9857(7) .7807(4) .4282(5) .090(12) Uani ? ? .54(2) ? ? S20' 1.0260(19) .7634(13) .4348(13) .34(5) Uani ? ? .46(2) ? ? C201 1.051(2) .7982(12) .3976(14) .20(4) Uani ? ? 1.00000 ? ? C202 1.024(3) .7829(15) .4817(15) .27(6) Uani ? ? 1.00000 ? ? O30 .9769(7) .6607(5) .4511(7) .101(15) Uani ? ? 1.00000 ? ? S30 1.0260(5) .6696(4) .4825(4) .100(9) Uani ? ? .751(16) ? ? S30' 1.033(2) .6271(18) .488(2) .29(7) Uani ? ? .249(16) ? ? C301 1.026(2) .6409(15) .5187(16) .24(2) Uiso ? ? 1.00000 ? ? C302 1.093(3) .6650(17) .4537(18) .28(3) Uiso ? ? 1.00000 ? ? O40 .6977(8) .5884(5) .4718(6) .092(14) Uani ? ? 1.00000 ? ? S40 .6723(5) .5515(3) .4919(4) .077(8) Uani ? ? .691(12) ? ? S40' .7316(11) .5508(7) .4967(8) .081(18) Uani ? ? .309(12) ? ? C401 .7040(17) .5500(7) .5407(10) .13(3) Uani ? ? 1.00000 ? ? C402 .7135(16) .5122(8) .4673(11) .13(3) Uani ? ? 1.00000 ? ? O50 .7522(9) .7739(5) .2966(6) .100(15) Uani ? ? 1.00000 ? ? S50 .7353(6) .8155(4) .2806(4) .112(11) Uani ? ? .692(13) ? ? S50' .7529(11) .7927(6) .2517(7) .064(15) Uani ? ? .308(13) ? ? C501 .6722(16) .8138(11) .2480(12) .16(3) Uani ? ? 1.00000 ? ? C502 .787(2) .8293(15) .2531(17) .28(5) Uani ? ? 1.00000 ? ? O60 .6655(9) .8098(5) .4900(6) .121(17) Uani ? ? 1.00000 ? ? S60 .6797(9) .8461(6) .5168(7) .185(10) Uiso ? ? .50000 ? ? S60' .6401(10) .8527(7) .4911(7) .233(13) Uiso ? ? .50000 ? ? C601 .704(2) .8877(10) .4834(13) .50(5) Uiso ? ? 1.00000 ? ? C602 .6063(19) .8616(10) .5469(13) .36(4) Uiso ? ? 1.00000 ? ? N01 1.0833(17) .6357(12) .1627(10) .36(6) Uani ? ? 1.00000 ? ? C011 1.0548(12) .6369(9) .1773(8) .138(13) Uiso ? ? 1.00000 ? ? C012 1.0080(19) .6386(13) .2019(15) .41(8) Uani ? ? 1.00000 ? ? N02 .273(3) .6962(15) .5110(11) .41(3) Uiso ? ? 1.00000 ? ? C021 .3019(18) .6764(10) .5251(7) .197(19) Uiso ? ? 1.00000 ? ? C022 .342(3) .6487(19) .5429(14) .46(5) Uiso ? ? 1.00000 ? ? N03 .454(3) .9093(16) .4160(16) .44(4) Uiso ? ? 1.00000 ? ? C031 .472(3) .9312(16) .4433(13) .38(8) Uani ? ? 1.00000 ? ? C032 .492(4) .956(2) .4723(19) .55(14) Uani ? ? 1.00000 ? ? N04 .664(2) .5663(14) .1635(17) .39(3) Uiso ? ? 1.00000 ? ? C041 .629(3) .5778(13) .182(2) .44(5) Uiso ? ? 1.00000 ? ? C042 .584(4) .590(3) .205(4) .77(10) Uiso ? ? 1.00000 ? ? O01 .872(5) .950(3) .469(3) .88(8) Uiso ? ? 1.00000 ? ? O02 .886(3) .8122(18) .554(2) .51(4) Uiso ? ? 1.00000 ? ? O03 1.072(4) .896(2) .486(2) .67(5) Uiso ? ? 1.00000 ? ? O04 .384(4) .660(2) .163(3) .67(5) Uiso ? ? 1.00000 ? ? O05 .441(3) .5733(18) .2826(18) .49(4) Uiso ? ? 1.00000 ? ? H113 1.13547 .65173 .31712 .09200 Uiso ? ? 1.00000 ? ? H1142a 1.23038 .70483 .24284 .18000 Uiso ? ? .50000 ? ? H1142b 1.16143 .69383 .22812 .18000 Uiso ? ? .50000 ? ? H1142c 1.19650 .66961 .26510 .18000 Uiso ? ? .50000 ? ? H1143a 1.20347 .77341 .25842 .10000 Uiso ? ? .50000 ? ? H1143b 1.14467 .78279 .28527 .10000 Uiso ? ? .50000 ? ? H1143c 1.13619 .76347 .23918 .10000 Uiso ? ? .50000 ? ? H1144a 1.24926 .73422 .31678 .11100 Uiso ? ? .50000 ? ? H1144b 1.21550 .69669 .33431 .11100 Uiso ? ? .50000 ? ? H1144c 1.19233 .73904 .34668 .11100 Uiso ? ? .50000 ? ? H1143'a 1.20183 .74643 .23289 .10000 Uiso ? ? .50000 ? ? H1143'b 1.13034 .75535 .23686 .10000 Uiso ? ? .50000 ? ? H1143'c 1.15219 .71316 .22284 .10000 Uiso ? ? .50000 ? ? H1142'a 1.25602 .70467 .28350 .29100 Uiso ? ? .50000 ? ? H1142'b 1.20738 .66994 .28099 .29100 Uiso ? ? .50000 ? ? H1142'c 1.22360 .69077 .32549 .29100 Uiso ? ? .50000 ? ? H1144'a 1.21961 .77153 .30289 .15100 Uiso ? ? .50000 ? ? H1144'b 1.18194 .75508 .34146 .15100 Uiso ? ? .50000 ? ? H1144'c 1.14758 .77977 .30456 .15100 Uiso ? ? .50000 ? ? H115 1.04769 .75361 .27507 .09500 Uiso ? ? 1.00000 ? ? H11a 1.00510 .61300 .37666 .10200 Uiso ? ? 1.00000 ? ? H11b 1.07515 .60466 .36663 .10200 Uiso ? ? 1.00000 ? ? H123 .96212 .50410 .23637 .13200 Uiso ? ? 1.00000 ? ? H1242a 1.18262 .48532 .25943 .23900 Uiso ? ? 1.00000 ? ? H1242b 1.15854 .50730 .30022 .23900 Uiso ? ? 1.00000 ? ? H1242c 1.16406 .53013 .25632 .23900 Uiso ? ? 1.00000 ? ? H1243a 1.10484 .47066 .19567 .29600 Uiso ? ? 1.00000 ? ? H1243b 1.08536 .51534 .19342 .29600 Uiso ? ? 1.00000 ? ? H1243c 1.03448 .48267 .19959 .29600 Uiso ? ? 1.00000 ? ? H1244a 1.10166 .43339 .26675 .28100 Uiso ? ? 1.00000 ? ? H1244b 1.03085 .44509 .26853 .28100 Uiso ? ? 1.00000 ? ? H1244c 1.07740 .45498 .30774 .28100 Uiso ? ? 1.00000 ? ? H125 1.10046 .55537 .31367 .09900 Uiso ? ? 1.00000 ? ? H12a .83176 .55137 .28063 .11000 Uiso ? ? 1.00000 ? ? H12b .85087 .52332 .24297 .11000 Uiso ? ? 1.00000 ? ? H133 .83141 .66374 .14002 .12100 Uiso ? ? 1.00000 ? ? H1342a .91735 .55454 .06585 .25900 Uiso ? ? 1.00000 ? ? H1342b .88983 .53706 .10805 .25900 Uiso ? ? 1.00000 ? ? H1342c .94963 .56393 .11131 .25900 Uiso ? ? 1.00000 ? ? H1343a .90736 .62688 .04844 .24900 Uiso ? ? 1.00000 ? ? H1343b .94462 .63413 .09264 .24900 Uiso ? ? 1.00000 ? ? H1343c .88184 .65687 .08216 .24900 Uiso ? ? 1.00000 ? ? H1344a .81228 .58018 .04775 .30100 Uiso ? ? 1.00000 ? ? H1344b .77382 .60263 .08219 .30100 Uiso ? ? 1.00000 ? ? H1344c .79508 .55883 .09074 .30100 Uiso ? ? 1.00000 ? ? H135 .88284 .54922 .17442 .11500 Uiso ? ? 1.00000 ? ? H13a .82901 .71076 .20279 .10600 Uiso ? ? 1.00000 ? ? H13b .82087 .69642 .25054 .10600 Uiso ? ? 1.00000 ? ? H143 .56210 .72224 .19298 .13700 Uiso ? ? 1.00000 ? ? H1442a .65742 .73870 .05262 .25100 Uiso ? ? .50000 ? ? H1442b .66224 .69758 .07601 .25100 Uiso ? ? .50000 ? ? H1442c .71102 .73090 .08792 .25100 Uiso ? ? .50000 ? ? H1443a .55574 .73180 .07235 .19800 Uiso ? ? .50000 ? ? H1443b .53765 .72945 .12099 .19800 Uiso ? ? .50000 ? ? H1443c .57355 .69430 .10015 .19800 Uiso ? ? .50000 ? ? H1444a .60645 .79127 .08368 .43400 Uiso ? ? .50000 ? ? H1444b .66252 .79485 .11797 .43400 Uiso ? ? .50000 ? ? H1444c .59371 .79225 .13333 .43400 Uiso ? ? .50000 ? ? H1442'a .62985 .72053 .05156 .25100 Uiso ? ? .50000 ? ? H1442'b .62141 .68619 .08495 .25100 Uiso ? ? .50000 ? ? H1442'c .68714 .70607 .08086 .25100 Uiso ? ? .50000 ? ? H1443'a .55057 .77092 .08971 .13600 Uiso ? ? .50000 ? ? H1443'b .55784 .77293 .14046 .13600 Uiso ? ? .50000 ? ? H1443'c .53221 .73437 .11773 .13600 Uiso ? ? .50000 ? ? H1444'a .65248 .78899 .07996 .43400 Uiso ? ? .50000 ? ? H1444'b .70921 .76902 .10541 .43400 Uiso ? ? .50000 ? ? H1444'c .66138 .79470 .13029 .43400 Uiso ? ? .50000 ? ? H145 .74626 .71738 .15068 .12600 Uiso ? ? 1.00000 ? ? H14a .59716 .68391 .29776 .09100 Uiso ? ? 1.00000 ? ? H14b .54427 .68275 .26091 .09100 Uiso ? ? 1.00000 ? ? H153 .48469 .83159 .33407 .09400 Uiso ? ? 1.00000 ? ? H1542a .40985 .84294 .20278 .38200 Uiso ? ? 1.00000 ? ? H1542b .45511 .80659 .20031 .38200 Uiso ? ? 1.00000 ? ? H1542c .47963 .84668 .22018 .38200 Uiso ? ? 1.00000 ? ? H1543a .33598 .80449 .23750 .39400 Uiso ? ? 1.00000 ? ? H1543b .35500 .78220 .28068 .39400 Uiso ? ? 1.00000 ? ? H1543c .37943 .76717 .23642 .39400 Uiso ? ? 1.00000 ? ? H1544a .36485 .86291 .26840 .37100 Uiso ? ? 1.00000 ? ? H1544b .42962 .86951 .29320 .37100 Uiso ? ? 1.00000 ? ? H1544c .38119 .83964 .31138 .37100 Uiso ? ? 1.00000 ? ? H155 .47910 .74718 .24361 .12600 Uiso ? ? 1.00000 ? ? H15a .59851 .78471 .40316 .08900 Uiso ? ? 1.00000 ? ? H15b .55833 .82338 .39823 .08900 Uiso ? ? 1.00000 ? ? H163 .78713 .89857 .37617 .11700 Uiso ? ? 1.00000 ? ? H1642a .71043 .99184 .35818 .34400 Uiso ? ? 1.00000 ? ? H1642b .75771 .95898 .37429 .34400 Uiso ? ? 1.00000 ? ? H1642c .69387 .96413 .39678 .34400 Uiso ? ? 1.00000 ? ? H1643a .62118 .97494 .31499 .32400 Uiso ? ? 1.00000 ? ? H1643b .59607 .94713 .35099 .32400 Uiso ? ? 1.00000 ? ? H1643c .60642 .93046 .30443 .32400 Uiso ? ? 1.00000 ? ? H1644a .72729 .96525 .28558 .32200 Uiso ? ? 1.00000 ? ? H1644b .71585 .91997 .27763 .32200 Uiso ? ? 1.00000 ? ? H1644c .77206 .93402 .30819 .32200 Uiso ? ? 1.00000 ? ? H165 .60149 .87629 .34975 .10300 Uiso ? ? 1.00000 ? ? H16a .81796 .80270 .42258 .10500 Uiso ? ? 1.00000 ? ? H16b .83985 .84682 .42724 .10500 Uiso ? ? 1.00000 ? ? H173 .89489 .88000 .36813 .11000 Uiso ? ? 1.00000 ? ? H1742a 1.03240 .93096 .32658 .15500 Uiso ? ? .50000 ? ? H1742b 1.04548 .88990 .34880 .15500 Uiso ? ? .50000 ? ? H1742c .98552 .91405 .35959 .15500 Uiso ? ? .50000 ? ? H1743a .94980 .93930 .27320 .19000 Uiso ? ? .50000 ? ? H1743b .90225 .92333 .30627 .19000 Uiso ? ? .50000 ? ? H1743c .90543 .90389 .26028 .19000 Uiso ? ? .50000 ? ? H1744a 1.04111 .90007 .25803 .11600 Uiso ? ? .50000 ? ? H1744b .99532 .86597 .24313 .11600 Uiso ? ? .50000 ? ? H1744c 1.04926 .85766 .27805 .11600 Uiso ? ? .50000 ? ? H1742'a 1.06870 .90268 .29462 .16100 Uiso ? ? .50000 ? ? H1742'b 1.05728 .85704 .28983 .16100 Uiso ? ? .50000 ? ? H1742'c 1.05899 .87671 .33590 .16100 Uiso ? ? .50000 ? ? H1743'a .97789 .91050 .23690 .14000 Uiso ? ? .50000 ? ? H1743'b .91178 .89383 .24731 .14000 Uiso ? ? .50000 ? ? H1743'c .96603 .86473 .23652 .14000 Uiso ? ? .50000 ? ? H1744'a .98821 .94443 .31260 .19000 Uiso ? ? .50000 ? ? H1744'b .97578 .91968 .35433 .19000 Uiso ? ? .50000 ? ? H1744'c .92065 .92874 .32057 .19000 Uiso ? ? .50000 ? ? H175 .98054 .80857 .27716 .10400 Uiso ? ? 1.00000 ? ? H17a .89097 .72238 .30090 .07800 Uiso ? ? 1.00000 ? ? H17b .92645 .74318 .26377 .07800 Uiso ? ? 1.00000 ? ? H213 .44389 .77890 .57170 .12700 Uiso ? ? 1.00000 ? ? H2142a .42950 .69100 .68851 .09600 Uiso ? ? .50000 ? ? H2142b .49667 .68847 .67026 .09600 Uiso ? ? .50000 ? ? H2142c .44102 .66517 .64741 .09600 Uiso ? ? .50000 ? ? H2143a .34377 .73357 .64880 .10600 Uiso ? ? .50000 ? ? H2143b .34955 .71212 .60409 .10600 Uiso ? ? .50000 ? ? H2143c .36333 .75755 .60805 .10600 Uiso ? ? .50000 ? ? H2144a .44132 .76671 .68607 .17700 Uiso ? ? .50000 ? ? H2144b .45943 .78545 .64185 .17700 Uiso ? ? .50000 ? ? H2144c .50811 .75946 .66857 .17700 Uiso ? ? .50000 ? ? H2142'a .37206 .68476 .65555 .24300 Uiso ? ? .50000 ? ? H2142'b .42584 .66314 .63199 .24300 Uiso ? ? .50000 ? ? H2142'c .37399 .68625 .60482 .24300 Uiso ? ? .50000 ? ? H2143'a .37219 .75106 .66564 .17500 Uiso ? ? .50000 ? ? H2143'b .36159 .75191 .61504 .17500 Uiso ? ? .50000 ? ? H2143'c .41232 .77933 .63771 .17500 Uiso ? ? .50000 ? ? H2144'a .46297 .71621 .69888 .17700 Uiso ? ? .50000 ? ? H2144'b .51019 .74300 .67480 .17700 Uiso ? ? .50000 ? ? H2144'c .51141 .69700 .66851 .17700 Uiso ? ? .50000 ? ? H215 .51636 .66892 .60188 .11200 Uiso ? ? 1.00000 ? ? H21a .53732 .79818 .48488 .09800 Uiso ? ? 1.00000 ? ? H21b .48533 .81567 .51362 .09800 Uiso ? ? 1.00000 ? ? H223 .31437 .76266 .37665 .12800 Uiso ? ? 1.00000 ? ? H2242a .21498 .85187 .39667 .17500 Uiso ? ? .50000 ? ? H2242b .25943 .82305 .37277 .17500 Uiso ? ? .50000 ? ? H2242c .28722 .86003 .39751 .17500 Uiso ? ? .50000 ? ? H2243a .21513 .83960 .48606 .12200 Uiso ? ? .50000 ? ? H2243b .28456 .85458 .48649 .12200 Uiso ? ? .50000 ? ? H2243c .26975 .81180 .50274 .12200 Uiso ? ? .50000 ? ? H2244a .17491 .78964 .43682 .23900 Uiso ? ? .50000 ? ? H2244b .22714 .76207 .45746 .23900 Uiso ? ? .50000 ? ? H2244c .22033 .76699 .40694 .23900 Uiso ? ? .50000 ? ? H2242'a .19830 .83578 .39380 .17500 Uiso ? ? .50000 ? ? H2242'b .22521 .79422 .38192 .17500 Uiso ? ? .50000 ? ? H2242'c .26477 .83250 .37457 .17500 Uiso ? ? .50000 ? ? H2243'a .23643 .87034 .45972 .21900 Uiso ? ? .50000 ? ? H2243'b .30215 .87199 .43916 .21900 Uiso ? ? .50000 ? ? H2243'c .29562 .85370 .48545 .12200 Uiso ? ? .50000 ? ? H2244'a .18157 .80457 .46916 .23900 Uiso ? ? .50000 ? ? H2244'b .24127 .78918 .49529 .23900 Uiso ? ? .50000 ? ? H2244'c .21470 .76566 .45473 .23900 Uiso ? ? .50000 ? ? H225 .38423 .82172 .48756 .15000 Uiso ? ? 1.00000 ? ? H22a .45235 .72301 .34700 .09500 Uiso ? ? 1.00000 ? ? H22b .37977 .72107 .33743 .09500 Uiso ? ? 1.00000 ? ? H233 .40162 .57834 .44130 .20000 Uiso ? ? 1.00000 ? ? H2342a .23485 .58289 .46596 .31600 Uiso ? ? .50000 ? ? H2342b .26803 .62424 .46806 .31600 Uiso ? ? .50000 ? ? H2342c .30727 .58554 .47603 .31600 Uiso ? ? .50000 ? ? H2343a .19408 .59694 .38606 .14300 Uiso ? ? .50000 ? ? H2343b .24216 .61636 .35556 .14300 Uiso ? ? .50000 ? ? H2343c .22177 .63888 .39706 .14300 Uiso ? ? .50000 ? ? H2344a .25599 .53560 .39283 .25700 Uiso ? ? .50000 ? ? H2344b .32459 .53649 .41300 .25700 Uiso ? ? .50000 ? ? H2344c .31090 .55082 .36518 .25700 Uiso ? ? .50000 ? ? H2342'a .24188 .55480 .45099 .31600 Uiso ? ? .50000 ? ? H2342'b .29231 .58087 .47594 .31600 Uiso ? ? .50000 ? ? H2342'c .31330 .54601 .44639 .31600 Uiso ? ? .50000 ? ? H2343'a .19211 .61193 .42445 .17100 Uiso ? ? .50000 ? ? H2343'b .22564 .64316 .39593 .17100 Uiso ? ? .50000 ? ? H2343'c .24241 .64044 .44584 .17100 Uiso ? ? .50000 ? ? H2344'a .23960 .55755 .36596 .25700 Uiso ? ? .50000 ? ? H2344'b .31275 .55513 .36482 .25700 Uiso ? ? .50000 ? ? H2344'c .27704 .59152 .34418 .25700 Uiso ? ? .50000 ? ? H235 .31604 .66930 .37259 .14800 Uiso ? ? 1.00000 ? ? H23a .51170 .59153 .47273 .10800 Uiso ? ? 1.00000 ? ? H23b .55240 .62303 .44953 .10800 Uiso ? ? 1.00000 ? ? H243 .61379 .48637 .35439 .12300 Uiso ? ? 1.00000 ? ? H2442a .45580 .43014 .44246 .16800 Uiso ? ? .50000 ? ? H2442b .43221 .46930 .41997 .16800 Uiso ? ? .50000 ? ? H2442c .47735 .47122 .46137 .16800 Uiso ? ? .50000 ? ? H2443a .51093 .40975 .35707 .08600 Uiso ? ? .50000 ? ? H2443b .55367 .44335 .33963 .08600 Uiso ? ? .50000 ? ? H2443c .48114 .44978 .34090 .08600 Uiso ? ? .50000 ? ? H2444a .56615 .40720 .43739 .15700 Uiso ? ? .50000 ? ? H2444b .59106 .44726 .45708 .15700 Uiso ? ? .50000 ? ? H2444c .61597 .43183 .41314 .15700 Uiso ? ? .50000 ? ? H2442'a .43893 .43027 .40442 .15900 Uiso ? ? .50000 ? ? H2442'b .44077 .46735 .37399 .15900 Uiso ? ? .50000 ? ? H2442'c .43897 .47291 .42438 .15900 Uiso ? ? .50000 ? ? H2443'a .53838 .40324 .37959 .16900 Uiso ? ? .50000 ? ? H2443'b .59792 .43024 .37858 .16900 Uiso ? ? .50000 ? ? H2443'c .54114 .43767 .34567 .16900 Uiso ? ? .50000 ? ? H2444'a .53129 .41782 .45845 .15700 Uiso ? ? .50000 ? ? H2444'b .52980 .46229 .47276 .15700 Uiso ? ? .50000 ? ? H2444'c .59155 .44399 .45586 .15700 Uiso ? ? .50000 ? ? H245 .49104 .52722 .44334 .11700 Uiso ? ? 1.00000 ? ? H24a .68693 .58243 .32354 .09100 Uiso ? ? 1.00000 ? ? H24b .66917 .54166 .30213 .09100 Uiso ? ? 1.00000 ? ? H253 .89297 .49016 .39843 .09000 Uiso ? ? 1.00000 ? ? H2542a .78287 .38348 .33118 .22600 Uiso ? ? 1.00000 ? ? H2542b .76531 .42164 .30446 .22600 Uiso ? ? 1.00000 ? ? H2542c .73482 .41382 .34895 .22600 Uiso ? ? 1.00000 ? ? H2543a .85456 .38832 .39546 .30800 Uiso ? ? 1.00000 ? ? H2543b .81285 .41901 .41903 .30800 Uiso ? ? 1.00000 ? ? H2543c .88281 .42913 .41046 .30800 Uiso ? ? 1.00000 ? ? H2544a .89273 .40124 .32327 .23300 Uiso ? ? 1.00000 ? ? H2544b .91852 .44258 .33862 .23300 Uiso ? ? 1.00000 ? ? H2544c .87163 .43966 .29820 .23300 Uiso ? ? 1.00000 ? ? H255 .72632 .47911 .32623 .09600 Uiso ? ? 1.00000 ? ? H25a .88706 .59709 .40029 .08100 Uiso ? ? 1.00000 ? ? H25b .93110 .56046 .40810 .08100 Uiso ? ? 1.00000 ? ? H263 .86900 .58779 .58525 .08900 Uiso ? ? 1.00000 ? ? H2642a .98350 .50409 .61424 .20700 Uiso ? ? 1.00000 ? ? H2642b .96523 .54889 .61020 .20700 Uiso ? ? 1.00000 ? ? H2642c 1.00530 .52904 .57482 .20700 Uiso ? ? 1.00000 ? ? H2643a .86880 .48453 .62096 .18000 Uiso ? ? 1.00000 ? ? H2643b .81771 .50022 .58720 .18000 Uiso ? ? 1.00000 ? ? H2643c .85226 .52969 .61936 .18000 Uiso ? ? 1.00000 ? ? H2644a .93173 .45291 .56670 .18700 Uiso ? ? 1.00000 ? ? H2644b .95686 .47516 .52641 .18700 Uiso ? ? 1.00000 ? ? H2644c .88548 .46487 .52805 .18700 Uiso ? ? 1.00000 ? ? H265 .91093 .51932 .48004 .08400 Uiso ? ? 1.00000 ? ? H26a .82838 .67491 .52151 .07900 Uiso ? ? 1.00000 ? ? H26b .86216 .66774 .56698 .07900 Uiso ? ? 1.00000 ? ? H273 .61508 .62956 .61530 .06700 Uiso ? ? 1.00000 ? ? H2742a .64679 .62364 .72616 .12600 Uiso ? ? .50000 ? ? H2742b .61023 .62762 .68118 .12600 Uiso ? ? .50000 ? ? H2742c .65353 .66214 .69842 .12600 Uiso ? ? .50000 ? ? H2743a .76127 .61136 .73061 .10300 Uiso ? ? .50000 ? ? H2743b .77538 .64931 .70351 .10300 Uiso ? ? .50000 ? ? H2743c .79971 .60793 .68865 .10300 Uiso ? ? .50000 ? ? H2744a .69066 .55785 .69692 .13800 Uiso ? ? .50000 ? ? H2744b .72734 .55835 .65403 .13800 Uiso ? ? .50000 ? ? H2744c .65483 .56560 .65228 .13800 Uiso ? ? .50000 ? ? H2742'a .64298 .58850 .71376 .14600 Uiso ? ? .50000 ? ? H2742'b .63403 .57500 .66526 .14600 Uiso ? ? .50000 ? ? H2742'c .60981 .61660 .67947 .14600 Uiso ? ? .50000 ? ? H2743'a .71034 .64331 .73457 .19000 Uiso ? ? .50000 ? ? H2743'b .69560 .67310 .69651 .19000 Uiso ? ? .50000 ? ? H2743'c .76381 .65687 .70469 .19000 Uiso ? ? .50000 ? ? H2744'a .76107 .57878 .71435 .13800 Uiso ? ? .50000 ? ? H2744'b .79873 .59838 .67753 .13800 Uiso ? ? .50000 ? ? H2744'c .75407 .56259 .66676 .13800 Uiso ? ? .50000 ? ? H275 .80548 .63135 .62331 .07500 Uiso ? ? 1.00000 ? ? H27a .60552 .65931 .50213 .07900 Uiso ? ? 1.00000 ? ? H27b .56898 .63264 .53401 .07900 Uiso ? ? 1.00000 ? ? H101a .74915 .71927 .63262 .30100 Uiso ? ? .49(3) ? ? H101b .77103 .76063 .65059 .30100 Uiso ? ? .49(3) ? ? H101c .80113 .74293 .60941 .30100 Uiso ? ? .49(3) ? ? H102a .61943 .73854 .63065 .28100 Uiso ? ? .49(3) ? ? H102b .59329 .77677 .60750 .28100 Uiso ? ? .49(3) ? ? H102c .63431 .78027 .65073 .28100 Uiso ? ? .49(3) ? ? H101'a .77360 .77278 .62630 .30100 Uiso ? ? .51(3) ? ? H101'b .79529 .73118 .61027 .30100 Uiso ? ? .51(3) ? ? H101'c .76019 .73487 .65364 .30100 Uiso ? ? .51(3) ? ? H102'a .63519 .79375 .62466 .28100 Uiso ? ? .51(3) ? ? H102'b .62415 .75630 .65328 .28100 Uiso ? ? .51(3) ? ? H102'c .59017 .76012 .60738 .28100 Uiso ? ? .51(3) ? ? H201a 1.08668 .78168 .40106 .22500 Uiso ? ? .54(2) ? ? H201b 1.06397 .82490 .40999 .22500 Uiso ? ? .54(2) ? ? H201c 1.03773 .80199 .36890 .22500 Uiso ? ? .54(2) ? ? H202a 1.06154 .77304 .48407 .26700 Uiso ? ? .54(2) ? ? H202b .99384 .77284 .50165 .26700 Uiso ? ? .54(2) ? ? H202c 1.02509 .81292 .48899 .26700 Uiso ? ? .54(2) ? ? H201'a 1.01415 .81492 .39485 .22500 Uiso ? ? .46(2) ? ? H201'b 1.06252 .78843 .37145 .22500 Uiso ? ? .46(2) ? ? H201'c 1.08515 .81597 .40992 .22500 Uiso ? ? .46(2) ? ? H202'a .99371 .80649 .47240 .26700 Uiso ? ? .46(2) ? ? H202'b 1.05910 .79623 .49460 .26700 Uiso ? ? .46(2) ? ? H202'c 1.00083 .76959 .50301 .26700 Uiso ? ? .46(2) ? ? H301a 1.02517 .61516 .51868 .44000 Uiso ? ? .751(16) ? ? H301b .98206 .64725 .53872 .44000 Uiso ? ? .751(16) ? ? H301c 1.05490 .64958 .54674 .44000 Uiso ? ? .751(16) ? ? H302a 1.09274 .68547 .42673 .43600 Uiso ? ? .751(16) ? ? H302b 1.13261 .67787 .46847 .43600 Uiso ? ? .751(16) ? ? H302c 1.09158 .68398 .42561 .43600 Uiso ? ? .751(16) ? ? H301'a 1.03209 .66999 .53065 .13600 Uiso ? ? .249(16) ? ? H301'b 1.04733 .62658 .54552 .13600 Uiso ? ? .249(16) ? ? H301'c .97838 .63848 .53180 .13600 Uiso ? ? .249(16) ? ? H302'a 1.08772 .69547 .45404 .43600 Uiso ? ? .249(16) ? ? H302'b 1.09525 .66076 .42097 .43600 Uiso ? ? .249(16) ? ? H302'c 1.13931 .66315 .46290 .43600 Uiso ? ? .249(16) ? ? H401a .74936 .55001 .54318 .14200 Uiso ? ? .691(12) ? ? H401b .69127 .52606 .55804 .14200 Uiso ? ? .691(12) ? ? H401c .69085 .57240 .55983 .14200 Uiso ? ? .691(12) ? ? H402a .75744 .51644 .46618 .08900 Uiso ? ? .691(12) ? ? H402b .69842 .51009 .43495 .14600 Uiso ? ? .691(12) ? ? H402c .70503 .48667 .47878 .14600 Uiso ? ? .691(12) ? ? H401'a .65971 .55189 .54144 .14200 Uiso ? ? .309(12) ? ? H401'b .72121 .57146 .56094 .14200 Uiso ? ? .309(12) ? ? H401'c .71590 .52528 .55797 .14200 Uiso ? ? .309(12) ? ? H402'a .66899 .50646 .46515 .14600 Uiso ? ? .309(12) ? ? H402'b .73563 .48843 .47523 .14600 Uiso ? ? .309(12) ? ? H402'c .72446 .51702 .43562 .14600 Uiso ? ? .309(12) ? ? H501a .67801 .79749 .22158 .18000 Uiso ? ? .692(13) ? ? H501b .65734 .83929 .23766 .18000 Uiso ? ? .692(13) ? ? H501c .63611 .80112 .26184 .18000 Uiso ? ? .692(13) ? ? H502a .79277 .80901 .22834 .08400 Uiso ? ? .692(13) ? ? H502b .82778 .82896 .26836 .31000 Uiso ? ? .692(13) ? ? H502c .78030 .85358 .23907 .31000 Uiso ? ? .692(13) ? ? H501'a .66023 .82694 .27277 .18000 Uiso ? ? .308(13) ? ? H501'b .64082 .79143 .24238 .18000 Uiso ? ? .308(13) ? ? H501'c .66524 .83086 .22240 .18000 Uiso ? ? .308(13) ? ? H502'a .77586 .84542 .27362 .14400 Uiso ? ? .308(13) ? ? H502'b .78370 .84075 .22359 .31000 Uiso ? ? .308(13) ? ? H502'c .83256 .82145 .25658 .31000 Uiso ? ? .308(13) ? ? H601a .67316 .89541 .46153 .40700 Uiso ? ? .50000 ? ? H601b .74143 .87866 .46715 .40700 Uiso ? ? .50000 ? ? H601c .71765 .91007 .50000 .40700 Uiso ? ? .50000 ? ? H602a .57235 .87135 .52133 .33500 Uiso ? ? .50000 ? ? H602b .61206 .88503 .56259 .33500 Uiso ? ? .50000 ? ? H602c .58772 .84136 .55908 .33500 Uiso ? ? .50000 ? ? H601'a .73447 .88715 .50707 .40700 Uiso ? ? .50000 ? ? H601'b .68869 .91388 .47882 .40700 Uiso ? ? .50000 ? ? H601'c .72755 .88075 .45675 .40700 Uiso ? ? .50000 ? ? H602'a .63422 .86207 .56660 .33500 Uiso ? ? .50000 ? ? H602'b .57084 .84441 .54782 .33500 Uiso ? ? .50000 ? ? H602'c .58551 .88946 .54175 .33500 Uiso ? ? .50000 ? ? 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 Eu1 .0437(8) .0506(8) .0800(10) -.0015(7) .0104(7) .0068(8) Eu2 .0450(8) .0450(8) .0865(11) .0043(7) .0128(7) .0088(8) Eu3 .0530(9) .0469(8) .0864(11) .0063(7) .0126(8) .0038(8) Eu4 .0501(9) .0488(8) .0877(11) .0061(7) .0077(8) .0113(8) O1 .061(11) .067(11) .068(12) .009(9) .038(9) .010(10) O2 .053(10) .050(10) .073(12) .010(8) -.005(9) -.022(9) C0 .070(19) .049(16) .12(2) .040(14) .044(17) .036(16) O101 .042(10) .069(11) .071(12) -.004(8) .011(9) -.018(9) O102 .046(11) .107(14) .098(14) -.020(10) .018(10) -.003(12) O103 .052(11) .072(12) .116(15) -.006(10) .005(10) -.015(11) O111 .060(11) .048(10) .080(13) -.006(9) .021(10) .021(9) C111 .10(2) .038(14) .037(15) -.023(14) .022(14) .016(12) C112 .060(18) .059(17) .08(2) -.000(14) .007(15) .009(14) C113 .034(15) .059(17) .11(2) -.001(13) .006(15) .008(16) C114 .035(15) .08(2) .09(2) -.019(14) .004(15) .019(16) C1141 .08(2) .12(2) .07(2) -.009(19) .022(17) .010(19) C115 .07(2) .07(2) .08(2) -.019(16) -.012(16) .011(16) C116 .037(16) .11(2) .09(2) -.009(15) .030(15) -.012(18) C11 .07(2) .09(2) .09(2) .004(17) .023(17) -.003(18) O121 .058(11) .061(11) .097(14) .003(9) .015(10) -.018(10) C121 .067(18) .065(17) .057(18) -.034(15) -.009(15) -.026(14) C122 .07(2) .066(19) .12(3) .023(16) .040(19) .030(18) C123 .10(3) .08(2) .15(3) -.01(2) .00(2) .02(2) C124 .14(3) .056(18) .09(2) .029(18) .04(2) -.008(17) C1241 .09(3) .17(3) .14(3) .04(2) .01(2) -.03(3) C1242 .13(3) .16(4) .28(5) .08(3) .03(3) -.11(4) C1243 .18(4) .35(7) .17(4) .07(4) .05(3) -.10(4) C1244 .27(6) .06(2) .35(6) .06(3) -.00(5) .03(3) C125 .08(2) .08(2) .08(2) .021(16) .013(17) -.000(17) C126 .069(18) .053(16) .07(2) .016(14) .015(15) -.013(14) C12 .08(2) .060(19) .13(3) -.015(16) .01(2) -.016(18) O131 .152(19) .056(11) .072(13) .017(12) -.004(13) .006(10) C131 .07(2) .046(16) .11(2) -.033(14) -.015(17) .020(16) C132 .055(17) .047(16) .11(2) -.011(13) .031(16) -.011(16) C133 .12(3) .057(18) .11(2) .005(18) .01(2) -.008(18) C134 .12(3) .12(3) .06(2) -.04(2) .039(19) -.033(18) C1341 .15(3) .07(2) .16(3) -.01(2) -.02(3) .00(2) C1342 .32(6) .17(4) .09(3) .04(4) .07(3) .02(3) C1343 .41(7) .13(3) .13(3) .03(4) .17(4) .03(3) C1344 .28(6) .29(6) .14(4) -.07(5) .02(4) .00(4) C135 .12(3) .060(18) .07(2) -.025(17) .023(19) -.002(16) C136 .09(2) .071(19) .059(19) -.027(17) .012(16) .010(15) C13 .057(18) .068(19) .12(2) -.001(15) -.020(17) .015(18) O141 .074(12) .091(13) .058(12) -.003(10) .005(10) .014(10) C141 .057(17) .067(17) .063(18) -.009(14) .023(14) -.008(15) C142 .09(2) .059(18) .07(2) -.010(16) .003(17) .002(15) C143 .08(2) .17(3) .09(2) .01(2) -.041(19) .00(2) C144 .12(3) .13(3) .06(2) -.00(2) .01(2) .02(2) C1441 .06(2) .25(5) .16(3) .04(3) -.04(2) -.03(3) C145 .047(19) .12(3) .16(3) -.016(18) .01(2) -.00(2) C146 .10(2) .09(2) .043(17) -.002(18) -.027(16) .015(16) C14 .043(16) .13(3) .063(19) -.019(17) -.010(14) .025(18) O151 .047(11) .083(13) .138(17) .015(10) -.002(11) .013(12) C151 .036(16) .10(2) .11(2) -.006(15) .011(15) .007(19) C152 .065(19) .057(17) .11(2) .014(15) -.007(17) .000(16) C153 .064(18) .074(19) .08(2) .010(16) .003(16) .007(17) C154 .08(2) .09(2) .10(2) .036(18) -.024(18) -.011(18) C1542 .16(4) .32(6) .20(4) .12(4) .04(3) .18(4) C1543 .14(4) .16(4) .57(10) .04(3) -.19(5) .12(5) C1544 .25(6) .26(6) .61(11) .20(5) -.25(7) -.20(7) C155 .06(2) .12(3) .11(3) .003(18) -.013(18) .05(2) C156 .07(2) .057(17) .11(2) .011(15) -.006(17) -.005(17) C15 .060(18) .036(14) .12(2) .015(13) .020(17) -.003(16) O161 .063(11) .043(10) .105(14) -.004(9) .036(10) -.013(10) C161 .08(2) .035(14) .069(18) -.002(13) .027(16) -.000(13) C162 .10(2) .049(16) .08(2) -.007(15) .009(17) .023(15) C163 .11(3) .059(18) .14(3) -.009(17) .02(2) .021(19) C164 .10(2) .07(2) .13(3) .038(18) .01(2) .02(2) C165 .08(2) .056(18) .11(2) .006(15) -.012(18) .018(17) C166 .08(2) .042(15) .11(2) .022(14) -.009(18) .027(16) C16 .10(2) .056(18) .13(3) -.035(17) .01(2) -.020(18) O171 .063(11) .033(9) .092(13) -.005(8) .015(10) .022(9) C171 .061(18) .046(15) .08(2) -.000(13) .032(15) .006(14) C172 .064(18) .061(17) .08(2) .008(14) .023(15) .021(15) C173 .10(2) .049(17) .11(2) -.003(16) .04(2) .030(17) C174 .11(3) .048(17) .15(3) -.040(17) .05(2) .015(18) C1741 .19(4) .07(2) .17(4) -.00(2) .02(3) -.04(2) C175 .09(2) .062(18) .10(2) -.019(16) .038(18) .013(17) C176 .08(2) .038(14) .08(2) -.007(14) .026(16) -.001(14) C17 .074(19) .057(16) .070(18) -.024(14) .034(15) -.005(15) O211 .059(11) .074(12) .078(13) .009(10) .018(10) .003(10) C211 .059(17) .050(16) .09(2) .011(13) .008(15) -.007(15) C212 .064(18) .064(18) .08(2) -.004(15) -.017(16) .027(16) C213 .11(3) .06(2) .15(3) .024(18) .04(2) .01(2) C214 .08(2) .13(3) .17(3) .02(2) .08(2) -.07(3) C2141 .13(3) .13(3) .24(5) .09(3) .02(3) -.00(3) C215 .11(2) .12(3) .06(2) .00(2) .040(18) -.01(2) C216 .053(17) .055(16) .10(2) .019(14) -.013(15) .015(16) C21 .039(16) .073(19) .12(2) .030(14) -.014(16) -.007(18) O221 .051(11) .078(12) .100(14) .027(10) .027(10) .013(11) C221 .09(2) .052(17) .09(2) .004(16) -.012(18) .019(16) C222 .09(2) .07(2) .09(2) .031(17) .013(18) .017(17) C223 .05(2) .11(2) .15(3) .019(18) .00(2) -.02(2) C224 .11(3) .16(3) .22(4) .10(3) -.06(3) -.10(3) C2241 .16(4) .21(4) .15(3) .07(3) -.01(3) -.10(3) C225 .14(3) .07(2) .18(4) .02(2) .01(3) -.01(2) C226 .07(2) .058(18) .12(3) .007(15) .007(19) -.004(17) C22 .030(15) .12(2) .09(2) .026(15) -.001(15) .020(18) O231 .060(12) .058(11) .17(2) .010(10) .009(13) .010(12) C231 .048(18) .060(18) .15(3) .003(14) -.028(18) .007(18) C232 .07(2) .08(2) .17(3) -.023(17) -.00(2) .01(2) C233 .05(2) .11(3) .37(6) -.02(2) .01(3) .11(3) C236 .040(16) .060(17) .15(3) -.003(14) .001(17) .047(18) C23 .057(18) .037(15) .18(3) -.003(14) -.05(2) -.011(18) O241 .046(11) .048(10) .126(16) -.007(9) -.012(10) .004(10) C241 .063(18) .048(16) .10(2) .011(14) .013(16) -.008(15) C242 .08(2) .060(18) .09(2) -.008(15) -.013(17) -.001(16) C243 .09(2) .060(19) .15(3) -.013(17) -.05(2) -.02(2) C244 .06(2) .056(18) .19(3) -.024(15) .02(2) .04(2) C2441 .08(2) .16(3) .15(3) -.03(2) .05(2) -.04(3) C245 .058(19) .041(16) .16(3) .012(14) -.001(19) -.008(17) C246 .063(18) .070(18) .07(2) .030(15) -.004(15) .029(15) C24 .09(2) .063(18) .07(2) -.006(16) .011(17) .021(15) O251 .046(10) .044(10) .098(14) .008(8) -.005(10) -.001(9) C251 .052(17) .048(15) .09(2) .013(13) .004(15) .002(15) C252 .062(18) .058(17) .08(2) .004(14) -.007(15) .001(15) C253 .062(18) .053(16) .10(2) .011(14) .019(16) -.007(16) C254 .066(19) .053(16) .09(2) .005(14) -.005(16) -.004(15) C2541 .12(3) .08(2) .12(3) .01(2) .00(2) -.02(2) C2542 .12(3) .10(3) .27(5) .02(2) -.06(3) -.08(3) C2543 .34(6) .06(2) .26(5) .02(3) -.15(5) .04(3) C2544 .17(4) .12(3) .24(5) .01(3) -.02(3) -.08(3) C255 .064(19) .058(17) .12(2) -.022(14) .023(17) -.053(17) C256 .060(18) .070(18) .08(2) .010(15) .005(16) -.004(16) C25 .041(16) .074(18) .08(2) .027(14) .005(14) .009(16) O261 .039(10) .096(13) .095(14) -.014(10) .031(10) -.012(11) C262 .061(17) .042(15) .073(19) .018(13) .022(15) .001(14) C263 .029(14) .09(2) .07(2) -.002(14) .015(14) .011(16) C264 .052(17) .08(2) .07(2) -.003(15) -.011(15) .038(16) C2641 .054(18) .09(2) .09(2) -.002(16) .011(16) .016(17) C2642 .12(3) .09(2) .24(4) .01(2) -.06(3) .07(3) C2643 .11(3) .09(2) .22(4) .01(2) .05(3) .07(3) C2644 .18(4) .08(2) .18(4) .04(3) -.02(3) -.00(2) C265 .062(18) .038(14) .10(2) .024(13) -.013(16) .035(15) C266 .030(15) .043(15) .14(3) -.004(12) .023(16) .002(16) C26 .047(16) .069(18) .070(19) .005(14) .014(14) .016(15) O271 .058(11) .047(10) .063(11) .006(8) .027(9) .002(8) C271 .028(14) .058(16) .08(2) -.007(12) .025(13) -.028(14) C272 .044(15) .042(14) .09(2) .023(12) -.035(14) -.010(14) C273 .074(18) .049(15) .046(16) .016(14) .005(14) .022(13) C274 .09(2) .067(18) .041(16) .005(15) -.045(15) .011(14) C2741 .06(2) .07(2) .13(3) .009(16) -.011(18) -.034(19) C275 .041(15) .078(19) .071(19) -.000(14) .008(14) .003(16) C276 .034(14) .063(16) .066(18) .010(13) .016(13) .007(14) C27 .09(2) .048(15) .053(17) .003(14) .020(15) -.009(13) O10 .093(15) .087(14) .133(18) -.007(12) -.037(13) .015(13) S10 .16(2) .059(13) .084(14) -.009(11) -.036(12) -.012(9) O20 .059(12) .080(13) .134(17) -.019(10) .008(11) -.004(12) S20 .095(13) .084(11) .089(13) -.013(9) -.041(9) .020(9) S20' .30(5) .38(5) .32(5) -.27(4) -.04(4) .07(4) C201 .18(4) .20(5) .22(5) -.09(4) .04(4) -.02(4) C202 .35(7) .26(6) .21(5) -.17(5) .01(5) -.10(4) O30 .043(11) .086(14) .18(2) .012(10) .005(12) .049(14) S30 .064(8) .116(11) .116(10) .005(7) -.027(7) .028(8) S30' .12(4) .27(7) .49(10) -.07(4) .08(5) -.29(7) O40 .097(15) .067(12) .111(16) -.027(11) -.005(12) .021(11) S40 .071(9) .061(7) .098(9) -.009(6) -.001(7) .014(6) S40' .066(17) .082(18) .10(2) .008(14) .016(15) .025(16) C401 .22(4) .037(17) .12(3) .00(2) .06(3) .020(18) C402 .17(4) .06(2) .16(3) -.01(2) -.01(3) -.01(2) O50 .106(16) .080(14) .116(17) -.021(12) .024(13) .018(12) S50 .143(12) .078(9) .116(12) .000(8) .012(9) .039(9) S50' .094(18) .059(14) .041(14) .001(13) .026(13) .011(11) C501 .11(3) .20(4) .17(4) -.01(3) -.04(3) .14(3) C502 .15(4) .31(6) .38(7) .10(4) .09(4) .28(6) O60 .14(2) .059(13) .17(2) .040(13) .047(16) .004(13) N01 .33(6) .36(7) .41(7) -.04(5) .22(5) -.15(6) C012 .27(7) .19(5) .73(14) -.11(5) -.29(8) .08(7) C031 .47(10) .35(8) .31(7) -.05(8) -.04(7) -.22(7) C032 .72(17) .62(16) .34(10) .17(14) .26(11) -.05(10) # 5. Molecular Geometry #---------------------- 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 #<< enter YES for value to be published Eu1 Eu2 . . 3.7682(19) ? Eu1 Eu4 . . 3.7572(19) ? Eu1 O2 . . 2.461(14) ? Eu1 O101 . . 2.475(14) ? Eu1 O102 . . 2.355(17) ? Eu1 O111 . . 2.315(15) ? Eu1 O171 . . 2.430(14) ? Eu1 O261 . . 2.425(16) ? Eu1 O20 . . 2.401(16) ? Eu1 O30 . . 2.434(17) ? Eu2 Eu3 . . 3.765(2) ? Eu2 Eu4 . . 3.777(2) ? Eu2 O1 . . 2.351(14) ? Eu2 O2 . . 2.460(15) ? Eu2 O101 . . 2.878(14) ? Eu2 O241 . . 2.878(15) ? Eu2 O251 . . 2.226(15) ? Eu2 O261 . . 2.311(14) ? Eu2 O271 . . 2.302(14) ? Eu2 O40 . . 2.344(17) ? Eu3 Eu4 . . 3.763(2) ? Eu3 O1 . . 2.397(14) ? Eu3 O101 . . 2.488(14) ? Eu3 O103 . . 2.430(15) ? Eu3 O161 . . 2.363(16) ? Eu3 O211 . . 2.296(15) ? Eu3 O271 . . 2.441(14) ? Eu3 O10 . . 2.22(2) ? Eu3 O60 . . 2.342(17) ? Eu4 O1 . . 2.449(15) ? Eu4 O2 . . 2.334(14) ? Eu4 O101 . . 2.764(14) ? Eu4 O141 . . 2.783(15) ? Eu4 O151 . . 2.209(15) ? Eu4 O161 . . 2.311(15) ? Eu4 O171 . . 2.384(14) ? Eu4 O50 . . 2.387(18) ? C0 O101 . . 1.30(3) ? C0 O102 . . 1.26(3) ? C0 O103 . . 1.30(3) ? O111 C111 . . 1.32(3) ? C111 C112 . . 1.41(3) ? C111 C116 . . 1.36(3) ? C112 C113 . . 1.43(3) ? C112 C11 . . 1.53(3) ? C113 C114 . . 1.36(3) ? C113 H113 . . .99 ? C114 C1141 . . 1.55(3) ? C114 C115 . . 1.39(3) ? C1141 C1142 . . 1.53(5) ? C1141 C1143 . . 1.51(5) ? C1141 C1144 . . 1.47(5) ? C1141 C1142' . . 1.46(6) ? C1141 C1143' . . 1.44(5) ? C1141 C1144' . . 1.54(6) ? C1142 H1142a . . .92 ? C1142 H1142b . . .99 ? C1142 H1142c . . .93 ? C1143 H1143a . . .98 ? C1143 H1143b . . .96 ? C1143 H1143c . . .87 ? C1144 H1144a . . .96 ? C1144 H1144b . . 1.03 ? C1144 H1144c . . .88 ? C1142' H1142'a . . .92 ? C1142' H1142'b . . 1.06 ? C1142' H1142'c . . .93 ? C1143' H1143'a . . .94 ? C1143' H1143'b . . .97 ? C1143' H1143'c . . .90 ? C1144' H1144'a . . .98 ? C1144' H1144'b . . 1.04 ? C1144' H1144'c . . .79 ? C115 C116 . . 1.41(3) ? C115 H115 . . 1.01 ? C116 C17 . . 1.54(3) ? C11 C126 . . 1.44(3) ? C11 H11a . . 1.02 ? C11 H11b . . 1.00 ? O121 C121 . . 1.33(3) ? C121 C122 . . 1.36(3) ? C121 C126 . . 1.38(3) ? C122 C123 . . 1.36(4) ? C122 C12 . . 1.55(4) ? C123 C124 . . 1.42(4) ? C123 H123 . . 1.00 ? C124 C1241 . . 1.62(3) ? C124 C125 . . 1.39(3) ? C1241 C1242 . . 1.50(4) ? C1241 C1243 . . 1.52(4) ? C1241 C1244 . . 1.54(4) ? C1242 H1242a . . .98 ? C1242 H1242b . . .97 ? C1242 H1242c . . .97 ? C1243 H1243a . . .96 ? C1243 H1243b . . .96 ? C1243 H1243c . . .93 ? C1244 H1244a . . .98 ? C1244 H1244b . . .94 ? C1244 H1244c . . .90 ? C125 C126 . . 1.38(3) ? C125 H125 . . 1.00 ? C12 C136 . . 1.50(4) ? C12 H12a . . 1.02 ? C12 H12b . . .98 ? O131 C131 . . 1.38(3) ? C131 C132 . . 1.33(3) ? C131 C136 . . 1.39(3) ? C132 C133 . . 1.39(4) ? C132 C13 . . 1.51(3) ? C133 C134 . . 1.37(4) ? C133 H133 . . 1.03 ? C134 C1341 . . 1.47(4) ? C134 C135 . . 1.38(4) ? C1341 C1342 . . 1.60(5) ? C1341 C1343 . . 1.53(5) ? C1341 C1344 . . 1.48(6) ? C1342 H1342a . . .95 ? C1342 H1342b . . 1.03 ? C1342 H1342c . . .88 ? C1343 H1343a . . .99 ? C1343 H1343b . . .90 ? C1343 H1343c . . 1.01 ? C1344 H1344a . . 1.02 ? C1344 H1344b . . .93 ? C1344 H1344c . . 1.00 ? C135 C136 . . 1.35(4) ? C135 H135 . . 1.01 ? C13 C146 . . 1.52(4) ? C13 H13a . . .98 ? C13 H13b . . 1.02 ? O141 C141 . . 1.32(3) ? C141 C142 . . 1.46(3) ? C141 C146 . . 1.32(3) ? C142 C143 . . 1.37(4) ? C142 C14 . . 1.56(3) ? C143 C144 . . 1.43(4) ? C143 H143 . . 1.02 ? C144 C1441 . . 1.64(3) ? C144 C145 . . 1.41(4) ? C1441 C1442 . . 1.50(7) ? C1441 C1443 . . 1.44(6) ? C1441 C1444 . . 1.57(7) ? C1441 C1442' . . 1.49(6) ? C1441 C1443' . . 1.46(6) ? C1441 C1444' . . 1.60(7) ? C1442 C1442' . . 1.16(9) ? C1442 C1444' . . 1.64(9) ? C1442 H1442a . . .94 ? C1442 H1442b . . 1.28 ? C1442 H1442c . . .74 ? C1443 H1443a . . .94 ? C1443 H1443b . . .97 ? C1443 H1443c . . 1.06 ? C1444 H1444a . . 1.28 ? C1444 H1444b . . .79 ? C1444 H1444c . . .79 ? C1442' H1442'a . . .94 ? C1442' H1442'b . . .92 ? C1442' H1442'c . . 1.11 ? C1443' H1443'a . . .99 ? C1443' H1443'b . . .88 ? C1443' H1443'c . . 1.10 ? C1444' H1444'a . . .96 ? C1444' H1444'b . . .73 ? C1444' H1444'c . . 1.04 ? C145 C146 . . 1.36(4) ? C145 H145 . . 1.02 ? C14 C156 . . 1.51(4) ? C14 H14a . . .99 ? C14 H14b . . .97 ? O151 C151 . . 1.34(3) ? C151 C152 . . 1.39(4) ? C151 C156 . . 1.35(4) ? C152 C153 . . 1.39(3) ? C152 C15 . . 1.47(4) ? C153 C154 . . 1.33(4) ? C153 H153 . . 1.02 ? C154 C1541 . . 1.58(4) ? C154 C155 . . 1.36(4) ? C1541 C1542 . . 1.36(5) ? C1541 C1543 . . 1.43(5) ? C1541 C1544 . . 1.40(7) ? C1542 H1542a . . .98 ? C1542 H1542b . . .98 ? C1542 H1542c . . 1.00 ? C1543 H1543a . . 1.01 ? C1543 H1543b . . .92 ? C1543 H1543c . . .93 ? C1544 H1544a . . .95 ? C1544 H1544b . . .98 ? C1544 H1544c . . 1.05 ? C155 C156 . . 1.38(4) ? C155 H155 . . .98 ? C15 C166 . . 1.53(3) ? C15 H15a . . .98 ? C15 H15b . . .95 ? O161 C161 . . 1.36(3) ? C161 C162 . . 1.38(3) ? C161 C166 . . 1.44(3) ? C162 C163 . . 1.47(3) ? C162 C16 . . 1.49(4) ? C163 C164 . . 1.40(4) ? C163 H163 . . .98 ? C164 C1641 . . 1.58(5) ? C164 C165 . . 1.36(4) ? C1641 C1642 . . 1.45(6) ? C1641 C1643 . . 1.48(6) ? C1641 C1644 . . 1.50(6) ? C1642 H1642a . . .96 ? C1642 H1642b . . .86 ? C1642 H1642c . . .94 ? C1643 H1643a . . .97 ? C1643 H1643b . . 1.05 ? C1643 H1643c . . .93 ? C1644 H1644a . . .98 ? C1644 H1644b . . .94 ? C1644 H1644c . . .94 ? C165 C166 . . 1.36(3) ? C165 H165 . . .97 ? C16 C172 . . 1.48(4) ? C16 H16a . . .98 ? C16 H16b . . .98 ? O171 C171 . . 1.35(3) ? C171 C172 . . 1.34(3) ? C171 C176 . . 1.42(3) ? C172 C173 . . 1.36(3) ? C173 C174 . . 1.39(4) ? C173 H173 . . 1.03 ? C174 C1741 . . 1.62(3) ? C174 C175 . . 1.37(3) ? C1741 C1742 . . 1.45(6) ? C1741 C1743 . . 1.48(6) ? C1741 C1744 . . 1.44(5) ? C1741 C1742' . . 1.55(6) ? C1741 C1743' . . 1.49(6) ? C1741 C1744' . . 1.38(5) ? C1742 C1742' . . 1.52(8) ? C1742 C1744' . . 1.23(7) ? C1742 H1742a . . 1.00 ? C1742 H1742b . . .87 ? C1742 H1742c . . 1.08 ? C1743 H1743a . . .96 ? C1743 H1743b . . .90 ? C1743 H1743c . . .97 ? C1744 H1744a . . .96 ? C1744 H1744b . . .80 ? C1744 H1744c . . 1.09 ? C1742' H1742'a . . .93 ? C1742' H1742'b . . .82 ? C1742' H1742'c . . 1.09 ? C1743' H1743'a . . .95 ? C1743' H1743'b . . .91 ? C1743' H1743'c . . 1.06 ? C1744' H1744'a . . .94 ? C1744' H1744'b . . .95 ? C1744' H1744'c . . 1.02 ? C175 C176 . . 1.39(3) ? C175 H175 . . 1.05 ? C176 C17 . . 1.50(3) ? C17 H17a . . .98 ? C17 H17b . . 1.01 ? O211 C211 . . 1.35(3) ? C211 C212 . . 1.45(3) ? C211 C216 . . 1.33(3) ? C212 C213 . . 1.39(4) ? C212 C21 . . 1.49(3) ? C213 C214 . . 1.31(4) ? C213 H213 . . .98 ? C214 C2141 . . 1.52(4) ? C214 C215 . . 1.40(4) ? C2141 C2142 . . 1.46(5) ? C2141 C2143 . . 1.50(5) ? C2141 C2144 . . 1.60(6) ? C2141 C2142' . . 1.52(6) ? C2141 C2143' . . 1.37(6) ? C2141 C2144' . . 1.46(6) ? C2142 C2142' . . 1.43(7) ? C2142 C2144' . . 1.29(7) ? C2142 H2142a . . .95 ? C2142 H2142b . . 1.01 ? C2142 H2142c . . .92 ? C2143 H2143a . . .96 ? C2143 H2143b . . .99 ? C2143 H2143c . . 1.00 ? C2144 H2144a . . .98 ? C2144 H2144b . . .98 ? C2144 H2144c . . .92 ? C2142' H2142'a . . .99 ? C2142' H2142'b . . .96 ? C2142' H2142'c . . .90 ? C2143' H2143'a . . 1.02 ? C2143' H2143'b . . 1.03 ? C2143' H2143'c . . .88 ? C2144' H2144'a . . .97 ? C2144' H2144'b . . .96 ? C2144' H2144'c . . .97 ? C215 C216 . . 1.42(4) ? C215 H215 . . 1.01 ? C216 C27 . . 1.59(3) ? C21 C226 . . 1.52(4) ? C21 H21a . . 1.00 ? C21 H21b . . 1.00 ? O221 C221 . . 1.30(3) ? C221 C222 . . 1.43(4) ? C221 C226 . . 1.36(4) ? C222 C223 . . 1.36(4) ? C222 C22 . . 1.46(4) ? C223 C224 . . 1.34(4) ? C223 H223 . . 1.00 ? C224 C2241 . . 1.61(4) ? C224 C225 . . 1.44(4) ? C2241 C2242 . . 1.42(6) ? C2241 C2243 . . 1.46(5) ? C2241 C2244 . . 1.55(7) ? C2241 C2242' . . 1.44(5) ? C2241 C2243' . . 1.51(6) ? C2241 C2244' . . 1.56(7) ? C2242 C2242' . . .95(7) ? C2242 C2243' . . 1.67(8) ? C2242 H2242a . . .95 ? C2242 H2242b . . 1.04 ? C2242 H2242c . . .90 ? C2243 H2243a . . .97 ? C2243 H2243b . . .88 ? C2243 H2243c . . 1.07 ? C2244 H2244a . . 1.01 ? C2244 H2244b . . .94 ? C2244 H2244c . . .93 ? C2242' H2242'a . . .97 ? C2242' H2242'b . . .88 ? C2242' H2242'c . . 1.03 ? C2243' H2243'a . . 1.06 ? C2243' H2243'b . . .74 ? C2243' H2243'c . . 1.13 ? C2244' H2244'a . . 1.05 ? C2244' H2244'b . . .75 ? C2244' H2244'c . . 1.14 ? C225 C226 . . 1.42(4) ? C225 H225 . . .99 ? C22 C236 . . 1.55(4) ? C22 H22a . . 1.00 ? C22 H22b . . 1.01 ? O231 C231 . . 1.41(3) ? C231 C232 . . 1.35(4) ? C231 C236 . . 1.36(3) ? C232 C233 . . 1.35(4) ? C232 C23 . . 1.53(4) ? C233 C234 . . 1.36(5) ? C233 H233 . . .93 ? C234 C2341 . . 1.71(4) ? C234 C235 . . 1.46(4) ? C2341 C2342 . . 1.50(5) ? C2341 C2343 . . 1.50(5) ? C2341 C2344 . . 1.63(6) ? C2341 C2342' . . 1.52(6) ? C2341 C2343' . . 1.57(8) ? C2341 C2344' . . 1.47(7) ? C2342 C2342' . . 1.06(8) ? C2342 C2343' . . 1.70(9) ? C2342 H2342a . . .89 ? C2342 H2342b . . 1.31 ? C2342 H2342c . . .90 ? C2343 H2343a . . .94 ? C2343 H2343b . . 1.05 ? C2343 H2343c . . .87 ? C2344 H2344a . . 1.07 ? C2344 H2344b . . 1.17 ? C2344 H2344c . . .64 ? C2342' H2342'a . . .99 ? C2342' H2342'b . . 1.25 ? C2342' H2342'c . . .73 ? C2343' H2343'a . . .97 ? C2343' H2343'b . . 1.20 ? C2343' H2343'c . . .82 ? C2344' H2344'a . . 1.00 ? C2344' H2344'b . . 1.21 ? C2344' H2344'c . . .73 ? C235 C236 . . 1.36(4) ? C235 H235 . . .99 ? C23 C246 . . 1.46(3) ? C23 H23a . . 1.03 ? C23 H23b . . .98 ? O241 C241 . . 1.40(3) ? C241 C242 . . 1.39(3) ? C241 C246 . . 1.40(3) ? C242 C243 . . 1.47(3) ? C242 C24 . . 1.56(4) ? C243 C244 . . 1.34(4) ? C243 H243 . . .97 ? C244 C2441 . . 1.50(3) ? C244 C245 . . 1.35(4) ? C2441 C2442 . . 1.52(6) ? C2441 C2443 . . 1.59(5) ? C2441 C2444 . . 1.49(6) ? C2441 C2442' . . 1.45(6) ? C2441 C2443' . . 1.39(6) ? C2441 C2444' . . 1.53(6) ? C2442 C2442' . . 1.06(7) ? C2442 C2444' . . 1.72(8) ? C2442 H2442a . . 1.01 ? C2442 H2442b . . .98 ? C2442 H2442c . . 1.01 ? C2443 H2443a . . 1.02 ? C2443 H2443b . . 1.04 ? C2443 H2443c . . .85 ? C2444 H2444a . . 1.05 ? C2444 H2444b . . 1.03 ? C2444 H2444c . . .88 ? C2442' H2442'a . . 1.06 ? C2442' H2442'b . . .87 ? C2442' H2442'c . . 1.06 ? C2443' H2443'a . . 1.02 ? C2443' H2443'b . . .97 ? C2443' H2443'c . . .90 ? C2444' H2444'a . . 1.02 ? C2444' H2444'b . . .97 ? C2444' H2444'c . . .95 ? C245 C246 . . 1.36(3) ? C245 H245 . . 1.08 ? C24 C256 . . 1.56(3) ? C24 H24a . . 1.00 ? C24 H24b . . 1.00 ? O251 C251 . . 1.33(3) ? C251 C252 . . 1.36(3) ? C251 C256 . . 1.38(3) ? C252 C253 . . 1.40(3) ? C252 C25 . . 1.49(3) ? C253 C254 . . 1.38(3) ? C253 H253 . . 1.02 ? C254 C2541 . . 1.50(4) ? C254 C255 . . 1.34(3) ? C2541 C2542 . . 1.49(4) ? C2541 C2543 . . 1.42(5) ? C2541 C2544 . . 1.52(5) ? C2542 H2542a . . .94 ? C2542 H2542b . . 1.01 ? C2542 H2542c . . .93 ? C2543 H2543a . . .97 ? C2543 H2543b . . .95 ? C2543 H2543c . . 1.00 ? C2544 H2544a . . .95 ? C2544 H2544b . . 1.00 ? C2544 H2544c . . .99 ? C255 C256 . . 1.42(3) ? C255 H255 . . .98 ? C25 C266 . . 1.53(4) ? C25 H25a . . 1.02 ? C25 H25b . . .99 ? O261 C261 . . 1.40(3) ? C261 C262 . . 1.42(3) ? C261 C266 . . 1.41(3) ? C262 C263 . . 1.32(3) ? C262 C26 . . 1.51(3) ? C263 C264 . . 1.46(3) ? C263 H263 . . 1.03 ? C264 C2641 . . 1.50(3) ? C264 C265 . . 1.35(3) ? C2641 C2642 . . 1.54(4) ? C2641 C2643 . . 1.55(4) ? C2641 C2644 . . 1.55(4) ? C2642 H2642a . . .95 ? C2642 H2642b . . .96 ? C2642 H2642c . . .97 ? C2643 H2643a . . .96 ? C2643 H2643b . . 1.01 ? C2643 H2643c . . .98 ? C2644 H2644a . . .94 ? C2644 H2644b . . .96 ? C2644 H2644c . . .93 ? C265 C266 . . 1.33(3) ? C265 H265 . . .96 ? C26 C276 . . 1.54(3) ? C26 H26a . . 1.01 ? C26 H26b . . .96 ? O271 C271 . . 1.37(3) ? C271 C272 . . 1.51(3) ? C271 C276 . . 1.40(3) ? C272 C273 . . 1.37(3) ? C272 C27 . . 1.53(3) ? C273 C274 . . 1.31(3) ? C273 H273 . . 1.00 ? C274 C2741 . . 1.51(3) ? C274 C275 . . 1.41(3) ? C2741 C2742 . . 1.57(5) ? C2741 C2743 . . 1.51(5) ? C2741 C2744 . . 1.49(6) ? C2741 C2742' . . 1.46(5) ? C2741 C2743' . . 1.49(6) ? C2741 C2744' . . 1.51(7) ? C2742 C2742' . . 1.20(7) ? C2742 C2743' . . 1.60(8) ? C2742 H2742a . . 1.03 ? C2742 H2742b . . 1.02 ? C2742 H2742c . . .80 ? C2743 H2743a . . .95 ? C2743 H2743b . . .98 ? C2743 H2743c . . .94 ? C2744 H2744a . . .93 ? C2744 H2744b . . 1.05 ? C2744 H2744c . . .96 ? C2742' H2742'a . . 1.00 ? C2742' H2742'b . . 1.17 ? C2742' H2742'c . . .80 ? C2743' H2743'a . . 1.03 ? C2743' H2743'b . . 1.00 ? C2743' H2743'c . . .88 ? C2744' H2744'a . . .98 ? C2744' H2744'b . . 1.04 ? C2744' H2744'c . . .89 ? C275 C276 . . 1.30(3) ? C275 H275 . . .96 ? C27 H27a . . .98 ? C27 H27b . . .98 ? O10 S10 . . 1.49(2) ? O10 S10' . . 1.27(4) ? S10 C101 . . 1.66(6) ? S10 C102 . . 1.86(6) ? S10' C101 . . 1.54(7) ? S10' C102 . . 1.81(7) ? C101 H101a . . 1.05 ? C101 H101b . . 1.02 ? C101 H101c . . .97 ? C101 H101'a . . .90 ? C101 H101'b . . 1.00 ? C101 H101'c . . 1.09 ? C102 H102a . . .89 ? C102 H102b . . 1.03 ? C102 H102c . . 1.03 ? C102 H102'a . . 1.04 ? C102 H102'b . . .97 ? C102 H102'c . . .98 ? O20 S20 . . 1.47(2) ? O20 S20' . . 1.43(4) ? S20 C201 . . 1.79(5) ? S20 C202 . . 1.79(5) ? S20' C201 . . 1.72(6) ? S20' C202 . . 1.58(6) ? C201 H201a . . .95 ? C201 H201b . . 1.01 ? C201 H201c . . .91 ? C201 H201'a . . .95 ? C201 H201'b . . .91 ? C201 H201'c . . 1.00 ? C202 H202a . . .86 ? C202 H202b . . .96 ? C202 H202c . . 1.03 ? C202 H202'a . . 1.05 ? C202 H202'b . . .94 ? C202 H202'c . . .94 ? O30 S30 . . 1.41(2) ? O30 S30' . . 1.95(6) ? S30 C301 . . 1.46(5) ? S30 C302 . . 1.70(6) ? S30' C301 . . 1.06(9) ? S30' C302 . . 2.11(8) ? S30' H301a . . 1.04 ? C301 H301a . . .86 ? C301 H301b . . 1.15 ? C301 H301c . . 1.07 ? C301 H301'a . . 1.05 ? C301 H301'b . . 1.04 ? C301 H301'c . . 1.09 ? C302 H302a . . 1.07 ? C302 H302b . . 1.03 ? C302 H302c . . 1.07 ? C302 H302'a . . 1.02 ? C302 H302'b . . 1.01 ? C302 H302'c . . 1.01 ? O40 S40 . . 1.49(2) ? O40 S40' . . 1.62(3) ? S40 C401 . . 1.61(3) ? S40 C402 . . 1.76(3) ? S40' C401 . . 1.49(4) ? S40' C402 . . 1.61(4) ? S40' H401a . . 1.45 ? S40' H402a . . 1.59 ? C401 H401a . . .96 ? C401 H401b . . 1.00 ? C401 H401c . . 1.00 ? C401 H401'a . . .94 ? C401 H401'b . . 1.00 ? C401 H401'c . . 1.01 ? C402 H402a . . .94 ? C402 H402b . . 1.03 ? C402 H402c . . .94 ? C402 H402'a . . .96 ? C402 H402'b . . .95 ? C402 H402'c . . 1.02 ? O50 S50 . . 1.51(2) ? O50 S50' . . 1.51(3) ? S50 C501 . . 1.63(4) ? S50 C502 . . 1.49(5) ? S50' C501 . . 1.85(4) ? S50' C502 . . 1.43(5) ? S50' H502a . . 1.25 ? C501 H501a . . .99 ? C501 H501b . . .96 ? C501 H501c . . .98 ? C501 H501'a . . .92 ? C501 H501'b . . 1.01 ? C501 H501'c . . .97 ? C502 H502a . . 1.02 ? C502 H502b . . .95 ? C502 H502c . . .93 ? C502 H502'a . . .87 ? C502 H502'b . . .98 ? C502 H502'c . . .99 ? O60 S60 . . 1.49(3) ? O60 S60' . . 1.53(3) ? S60 C601 . . 1.81(4) ? S60 C602 . . 1.91(4) ? S60' C601 . . 1.82(5) ? S60' C602 . . 1.90(5) ? C601 H601a . . .95 ? C601 H601b . . .99 ? C601 H601c . . .94 ? C601 H601'a . . .94 ? C601 H601'b . . .94 ? C601 H601'c . . 1.00 ? C602 H602a . . 1.09 ? C602 H602b . . .92 ? C602 H602c . . .87 ? C602 H602'a . . .82 ? C602 H602'b . . .95 ? C602 H602'c . . 1.04 ? N01 C011 . . .77(4) ? C011 C012 . . 1.27(5) ? N02 C021 . . .99(6) ? C021 C022 . . 1.35(7) ? N03 C031 . . 1.16(7) ? C031 C032 . . 1.28(8) ? N04 C041 . . 1.02(8) ? C041 C042 . . 1.30(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 #<< enter YES for value to be published Eu2 Eu1 Eu4 . . . 60.24(4) ? Eu2 Eu1 O2 . . . 40.0(3) ? Eu2 Eu1 C0 . . . 71.5(5) ? Eu2 Eu1 O101 . . . 49.8(3) ? Eu2 Eu1 O102 . . . 93.0(4) ? Eu2 Eu1 O111 . . . 108.8(4) ? Eu2 Eu1 O171 . . . 98.3(3) ? Eu2 Eu1 O261 . . . 36.3(3) ? Eu2 Eu1 O20 . . . 167.7(4) ? Eu2 Eu1 O30 . . . 108.9(4) ? Eu4 Eu1 O2 . . . 37.2(3) ? Eu4 Eu1 C0 . . . 70.8(5) ? Eu4 Eu1 O101 . . . 47.3(3) ? Eu4 Eu1 O102 . . . 95.4(4) ? Eu4 Eu1 O111 . . . 98.6(4) ? Eu4 Eu1 O171 . . . 38.3(3) ? Eu4 Eu1 O261 . . . 96.3(3) ? Eu4 Eu1 O20 . . . 116.5(4) ? Eu4 Eu1 O30 . . . 169.1(4) ? O2 Eu1 C0 . . . 93.4(6) ? O2 Eu1 O101 . . . 65.4(5) ? O2 Eu1 O102 . . . 120.3(5) ? O2 Eu1 O111 . . . 80.6(5) ? O2 Eu1 O171 . . . 70.5(5) ? O2 Eu1 O261 . . . 72.0(5) ? O2 Eu1 O20 . . . 144.7(5) ? O2 Eu1 O30 . . . 134.0(5) ? C0 Eu1 O101 . . . 28.0(6) ? C0 Eu1 O102 . . . 27.0(6) ? C0 Eu1 O111 . . . 168.0(6) ? C0 Eu1 O171 . . . 77.9(6) ? C0 Eu1 O261 . . . 78.5(6) ? C0 Eu1 O20 . . . 96.2(6) ? C0 Eu1 O30 . . . 107.6(7) ? O101 Eu1 O102 . . . 55.0(5) ? O101 Eu1 O111 . . . 144.3(5) ? O101 Eu1 O171 . . . 69.2(5) ? O101 Eu1 O261 . . . 71.4(5) ? O101 Eu1 O20 . . . 118.6(5) ? O101 Eu1 O30 . . . 127.4(6) ? O102 Eu1 O111 . . . 157.8(5) ? O102 Eu1 O171 . . . 90.2(5) ? O102 Eu1 O261 . . . 86.2(6) ? O102 Eu1 O20 . . . 75.2(6) ? O102 Eu1 O30 . . . 85.6(6) ? O111 Eu1 O171 . . . 90.2(5) ? O111 Eu1 O261 . . . 109.1(5) ? O111 Eu1 O20 . . . 83.2(6) ? O111 Eu1 O30 . . . 83.9(6) ? O171 Eu1 O261 . . . 133.9(5) ? O171 Eu1 O20 . . . 78.5(5) ? O171 Eu1 O30 . . . 152.6(5) ? O261 Eu1 O20 . . . 143.2(5) ? O261 Eu1 O30 . . . 72.9(5) ? O20 Eu1 O30 . . . 74.3(6) ? Eu1 Eu2 Eu3 . . . 82.37(4) ? Eu1 Eu2 Eu4 . . . 59.73(3) ? Eu1 Eu2 O1 . . . 92.2(4) ? Eu1 Eu2 O2 . . . 40.0(3) ? Eu1 Eu2 O101 . . . 41.1(3) ? Eu1 Eu2 O241 . . . 139.8(3) ? Eu1 Eu2 O251 . . . 86.6(4) ? Eu1 Eu2 O261 . . . 38.4(4) ? Eu1 Eu2 O271 . . . 97.4(3) ? Eu1 Eu2 O40 . . . 141.2(4) ? Eu3 Eu2 Eu4 . . . 59.86(4) ? Eu3 Eu2 O1 . . . 38.0(3) ? Eu3 Eu2 O2 . . . 91.3(3) ? Eu3 Eu2 O101 . . . 41.3(3) ? Eu3 Eu2 O241 . . . 103.9(3) ? Eu3 Eu2 O251 . . . 159.0(4) ? Eu3 Eu2 O261 . . . 98.6(4) ? Eu3 Eu2 O271 . . . 38.7(3) ? Eu3 Eu2 O40 . . . 113.9(4) ? Eu4 Eu2 O1 . . . 39.0(4) ? Eu4 Eu2 O2 . . . 36.9(3) ? Eu4 Eu2 O101 . . . 46.7(3) ? Eu4 Eu2 O241 . . . 88.7(3) ? Eu4 Eu2 O251 . . . 99.1(4) ? Eu4 Eu2 O261 . . . 97.9(4) ? Eu4 Eu2 O271 . . . 98.2(3) ? Eu4 Eu2 O40 . . . 159.0(4) ? O1 Eu2 O2 . . . 75.7(5) ? O1 Eu2 O101 . . . 59.3(4) ? O1 Eu2 O241 . . . 72.9(4) ? O1 Eu2 O251 . . . 125.4(5) ? O1 Eu2 O261 . . . 125.0(5) ? O1 Eu2 O271 . . . 72.4(5) ? O1 Eu2 O40 . . . 122.8(6) ? O2 Eu2 O101 . . . 59.3(4) ? O2 Eu2 O241 . . . 99.7(5) ? O2 Eu2 O251 . . . 69.0(5) ? O2 Eu2 O261 . . . 74.0(5) ? O2 Eu2 O271 . . . 124.4(5) ? O2 Eu2 O40 . . . 154.7(5) ? O101 Eu2 O241 . . . 130.7(4) ? O101 Eu2 O251 . . . 124.8(5) ? O101 Eu2 O261 . . . 65.8(5) ? O101 Eu2 O271 . . . 65.3(5) ? O101 Eu2 O40 . . . 143.2(5) ? O241 Eu2 O251 . . . 73.7(5) ? O241 Eu2 O261 . . . 156.8(5) ? O241 Eu2 O271 . . . 112.4(5) ? O241 Eu2 O40 . . . 73.0(5) ? O251 Eu2 O261 . . . 83.2(5) ? O251 Eu2 O271 . . . 161.7(5) ? O251 Eu2 O40 . . . 85.7(6) ? O261 Eu2 O271 . . . 88.8(5) ? O261 Eu2 O40 . . . 102.9(6) ? O271 Eu2 O40 . . . 80.0(5) ? Eu2 Eu3 Eu4 . . . 60.22(4) ? Eu2 Eu3 O1 . . . 37.1(3) ? Eu2 Eu3 C0 . . . 71.0(5) ? Eu2 Eu3 O101 . . . 49.8(3) ? Eu2 Eu3 O103 . . . 95.0(4) ? Eu2 Eu3 O161 . . . 96.0(4) ? Eu2 Eu3 O211 . . . 98.3(4) ? Eu2 Eu3 O271 . . . 36.2(3) ? Eu2 Eu3 O10 . . . 115.9(5) ? Eu2 Eu3 O60 . . . 167.8(5) ? Eu4 Eu3 O1 . . . 39.6(4) ? Eu4 Eu3 C0 . . . 70.3(5) ? Eu4 Eu3 O101 . . . 47.3(3) ? Eu4 Eu3 O103 . . . 93.3(4) ? Eu4 Eu3 O161 . . . 35.9(4) ? Eu4 Eu3 O211 . . . 110.5(4) ? Eu4 Eu3 O271 . . . 96.1(3) ? Eu4 Eu3 O10 . . . 167.9(5) ? Eu4 Eu3 O60 . . . 107.8(5) ? O1 Eu3 C0 . . . 92.4(6) ? O1 Eu3 O101 . . . 65.0(5) ? O1 Eu3 O103 . . . 119.8(5) ? O1 Eu3 O161 . . . 71.4(5) ? O1 Eu3 O211 . . . 81.9(5) ? O1 Eu3 O271 . . . 69.3(5) ? O1 Eu3 O10 . . . 144.3(6) ? O1 Eu3 O60 . . . 132.2(6) ? C0 Eu3 O101 . . . 27.5(6) ? C0 Eu3 O103 . . . 27.3(6) ? C0 Eu3 O161 . . . 76.8(6) ? C0 Eu3 O211 . . . 167.6(6) ? C0 Eu3 O271 . . . 76.9(6) ? C0 Eu3 O10 . . . 97.6(7) ? C0 Eu3 O60 . . . 108.3(6) ? O101 Eu3 O103 . . . 54.7(5) ? O101 Eu3 O161 . . . 67.4(5) ? O101 Eu3 O211 . . . 145.8(5) ? O101 Eu3 O271 . . . 70.3(5) ? O101 Eu3 O10 . . . 120.9(6) ? O101 Eu3 O60 . . . 124.9(6) ? O103 Eu3 O161 . . . 86.7(5) ? O103 Eu3 O211 . . . 156.1(6) ? O103 Eu3 O271 . . . 88.4(5) ? O103 Eu3 O10 . . . 75.3(6) ? O103 Eu3 O60 . . . 87.7(6) ? O161 Eu3 O211 . . . 111.4(5) ? O161 Eu3 O271 . . . 131.1(5) ? O161 Eu3 O10 . . . 144.2(6) ? O161 Eu3 O60 . . . 72.3(6) ? O211 Eu3 O271 . . . 90.8(5) ? O211 Eu3 O10 . . . 81.1(6) ? O211 Eu3 O60 . . . 83.5(6) ? O271 Eu3 O10 . . . 79.8(6) ? O271 Eu3 O60 . . . 156.0(6) ? O10 Eu3 O60 . . . 76.3(6) ? Eu1 Eu4 Eu2 . . . 60.02(3) ? Eu1 Eu4 Eu3 . . . 82.55(4) ? Eu1 Eu4 O1 . . . 90.9(3) ? Eu1 Eu4 O2 . . . 39.6(3) ? Eu1 Eu4 O101 . . . 41.2(3) ? Eu1 Eu4 O141 . . . 104.4(3) ? Eu1 Eu4 O151 . . . 159.4(5) ? Eu1 Eu4 O161 . . . 98.0(4) ? Eu1 Eu4 O171 . . . 39.1(3) ? Eu1 Eu4 O50 . . . 113.5(4) ? Eu2 Eu4 Eu3 . . . 59.92(4) ? Eu2 Eu4 O1 . . . 37.2(3) ? Eu2 Eu4 O2 . . . 39.2(4) ? Eu2 Eu4 O101 . . . 49.3(3) ? Eu2 Eu4 O141 . . . 89.2(3) ? Eu2 Eu4 O151 . . . 99.5(4) ? Eu2 Eu4 O161 . . . 96.6(4) ? Eu2 Eu4 O171 . . . 99.0(3) ? Eu2 Eu4 O50 . . . 159.1(4) ? Eu3 Eu4 O1 . . . 38.6(3) ? Eu3 Eu4 O2 . . . 93.4(4) ? Eu3 Eu4 O101 . . . 41.4(3) ? Eu3 Eu4 O141 . . . 140.1(3) ? Eu3 Eu4 O151 . . . 85.3(5) ? Eu3 Eu4 O161 . . . 36.9(4) ? Eu3 Eu4 O171 . . . 99.1(4) ? Eu3 Eu4 O50 . . . 140.9(4) ? O1 Eu4 O2 . . . 76.2(5) ? O1 Eu4 O101 . . . 60.2(4) ? O1 Eu4 O141 . . . 101.6(5) ? O1 Eu4 O151 . . . 69.4(6) ? O1 Eu4 O161 . . . 71.4(5) ? O1 Eu4 O171 . . . 124.8(5) ? O1 Eu4 O50 . . . 155.6(5) ? O2 Eu4 O101 . . . 62.4(5) ? O2 Eu4 O141 . . . 71.8(5) ? O2 Eu4 O151 . . . 125.2(5) ? O2 Eu4 O161 . . . 125.3(5) ? O2 Eu4 O171 . . . 73.5(5) ? O2 Eu4 O50 . . . 122.1(6) ? O101 Eu4 O141 . . . 133.3(4) ? O101 Eu4 O151 . . . 125.1(6) ? O101 Eu4 O161 . . . 63.3(5) ? O101 Eu4 O171 . . . 65.0(5) ? O101 Eu4 O50 . . . 140.4(5) ? O141 Eu4 O151 . . . 75.0(6) ? O141 Eu4 O161 . . . 156.8(5) ? O141 Eu4 O171 . . . 111.0(5) ? O141 Eu4 O50 . . . 72.9(5) ? O151 Eu4 O161 . . . 81.9(6) ? O151 Eu4 O171 . . . 160.7(5) ? O151 Eu4 O50 . . . 86.3(6) ? O161 Eu4 O171 . . . 90.4(5) ? O161 Eu4 O50 . . . 104.1(6) ? O171 Eu4 O50 . . . 78.4(6) ? Eu2 O1 Eu3 . . . 104.9(5) ? Eu2 O1 Eu4 . . . 103.8(5) ? Eu3 O1 Eu4 . . . 101.9(5) ? Eu1 O2 Eu2 . . . 100.0(5) ? Eu1 O2 Eu4 . . . 103.1(5) ? Eu2 O2 Eu4 . . . 103.9(5) ? Eu1 C0 Eu3 . . . 125.2(9) ? Eu1 C0 O101 . . . 63.3(12) ? Eu1 C0 O102 . . . 57.9(12) ? Eu1 C0 O103 . . . 175.3(16) ? Eu3 C0 O101 . . . 61.9(11) ? Eu3 C0 O102 . . . 173.1(18) ? Eu3 C0 O103 . . . 59.4(11) ? O101 C0 O102 . . . 121(2) ? O101 C0 O103 . . . 121(2) ? O102 C0 O103 . . . 118(2) ? Eu1 O101 Eu2 . . . 89.1(4) ? Eu1 O101 Eu3 . . . 176.3(7) ? Eu1 O101 Eu4 . . . 91.5(5) ? Eu1 O101 C0 . . . 88.6(13) ? Eu1 O101 O102 . . . 59.8(5) ? Eu1 O101 O103 . . . 118.0(7) ? Eu2 O101 Eu3 . . . 88.8(4) ? Eu2 O101 Eu4 . . . 84.0(4) ? Eu2 O101 C0 . . . 134.5(13) ? Eu2 O101 O102 . . . 125.3(7) ? Eu2 O101 O103 . . . 129.5(7) ? Eu3 O101 Eu4 . . . 91.4(4) ? Eu3 O101 C0 . . . 90.6(13) ? Eu3 O101 O102 . . . 119.3(8) ? Eu3 O101 O103 . . . 61.3(5) ? Eu4 O101 C0 . . . 141.5(14) ? Eu4 O101 O102 . . . 134.9(8) ? Eu4 O101 O103 . . . 132.0(7) ? Eu1 O102 C0 . . . 95.1(14) ? Eu3 O103 C0 . . . 93.3(13) ? Eu1 O111 C111 . . . 128.6(12) ? O111 C111 C112 . . . 121.0(19) ? O111 C111 C116 . . . 121(2) ? C112 C111 C116 . . . 118(2) ? C111 C112 C113 . . . 120(2) ? C111 C112 C11 . . . 118(2) ? C113 C112 C11 . . . 121(2) ? C112 C113 C114 . . . 122(2) ? C112 C113 H113 . . . 119 ? C114 C113 H113 . . . 119 ? C113 C114 C1141 . . . 122.6(19) ? C113 C114 C115 . . . 117(2) ? C1141 C114 C115 . . . 121(2) ? C114 C1141 C1142 . . . 106(2) ? C114 C1141 C1143 . . . 114(2) ? C114 C1141 C1144 . . . 107(2) ? C114 C1141 C1142' . . . 111(3) ? C114 C1141 C1143' . . . 110(2) ? C114 C1141 C1144' . . . 109(3) ? C1142 C1141 C1143 . . . 109(3) ? C1142 C1141 C1144 . . . 108(3) ? C1143 C1141 C1144 . . . 112(3) ? C1142' C1141 C1143' . . . 112(3) ? C1142' C1141 C1144' . . . 110(3) ? C1143' C1141 C1144' . . . 105(3) ? C1141 C1142 H1142a . . . 109 ? C1141 C1142 H1142b . . . 104 ? C1141 C1142 H1142c . . . 111 ? H1142a C1142 H1142b . . . 109 ? H1142a C1142 H1142c . . . 115 ? H1142b C1142 H1142c . . . 108 ? C1141 C1143 H1143a . . . 105 ? C1141 C1143 H1143b . . . 106 ? C1141 C1143 H1143c . . . 110 ? H1143a C1143 H1143b . . . 106 ? H1143a C1143 H1143c . . . 113 ? H1143b C1143 H1143c . . . 116 ? C1141 C1144 H1144a . . . 109 ? C1141 C1144 H1144b . . . 107 ? C1141 C1144 H1144c . . . 114 ? H1144a C1144 H1144b . . . 103 ? H1144a C1144 H1144c . . . 115 ? H1144b C1144 H1144c . . . 108 ? C1141 C1142' H1142'a . . . 114 ? C1141 C1142' H1142'b . . . 107 ? C1141 C1142' H1142'c . . . 115 ? H1142'a C1142' H1142'b . . . 103 ? H1142'a C1142' H1142'c . . . 114 ? H1142'b C1142' H1142'c . . . 102 ? C1141 C1143' H1143'a . . . 106 ? C1141 C1143' H1143'b . . . 103 ? C1141 C1143' H1143'c . . . 110 ? H1143'a C1143' H1143'b . . . 108 ? H1143'a C1143' H1143'c . . . 115 ? H1143'b C1143' H1143'c . . . 112 ? C1141 C1144' H1144'a . . . 103 ? C1141 C1144' H1144'b . . . 101 ? C1141 C1144' H1144'c . . . 113 ? H1144'a C1144' H1144'b . . . 100 ? H1144'a C1144' H1144'c . . . 122 ? H1144'b C1144' H1144'c . . . 115 ? C114 C115 C116 . . . 122(2) ? C114 C115 H115 . . . 117 ? C116 C115 H115 . . . 121 ? C111 C116 C115 . . . 121(2) ? C111 C116 C17 . . . 121(2) ? C115 C116 C17 . . . 117(2) ? C112 C11 C126 . . . 117(2) ? C112 C11 H11a . . . 108 ? C112 C11 H11b . . . 109 ? C126 C11 H11a . . . 109 ? C126 C11 H11b . . . 112 ? H11a C11 H11b . . . 101 ? O121 C121 C122 . . . 117(2) ? O121 C121 C126 . . . 122(2) ? C122 C121 C126 . . . 121(2) ? C121 C122 C123 . . . 122(2) ? C121 C122 C12 . . . 123(2) ? C123 C122 C12 . . . 115(2) ? C122 C123 C124 . . . 119(2) ? C122 C123 H123 . . . 128 ? C124 C123 H123 . . . 113 ? C123 C124 C1241 . . . 120(2) ? C123 C124 C125 . . . 118(2) ? C1241 C124 C125 . . . 122(2) ? C124 C1241 C1242 . . . 110(2) ? C124 C1241 C1243 . . . 108(2) ? C124 C1241 C1244 . . . 111(2) ? C1242 C1241 C1243 . . . 110(3) ? C1242 C1241 C1244 . . . 107(2) ? C1243 C1241 C1244 . . . 111(3) ? C1241 C1242 H1242a . . . 113 ? C1241 C1242 H1242b . . . 112 ? C1241 C1242 H1242c . . . 113 ? H1242a C1242 H1242b . . . 106 ? H1242a C1242 H1242c . . . 105 ? H1242b C1242 H1242c . . . 106 ? C1241 C1243 H1243a . . . 110 ? C1241 C1243 H1243b . . . 110 ? C1241 C1243 H1243c . . . 109 ? H1243a C1243 H1243b . . . 108 ? H1243a C1243 H1243c . . . 110 ? H1243b C1243 H1243c . . . 110 ? C1241 C1244 H1244a . . . 107 ? C1241 C1244 H1244b . . . 106 ? C1241 C1244 H1244c . . . 110 ? H1244a C1244 H1244b . . . 108 ? H1244a C1244 H1244c . . . 111 ? H1244b C1244 H1244c . . . 115 ? C124 C125 C126 . . . 122(2) ? C124 C125 H125 . . . 116 ? C126 C125 H125 . . . 122 ? C11 C126 C121 . . . 122(2) ? C11 C126 C125 . . . 120(2) ? C121 C126 C125 . . . 118(2) ? C122 C12 C136 . . . 111(2) ? C122 C12 H12a . . . 108 ? C122 C12 H12b . . . 114 ? C136 C12 H12a . . . 109 ? C136 C12 H12b . . . 112 ? H12a C12 H12b . . . 102 ? O131 C131 C132 . . . 123(2) ? O131 C131 C136 . . . 121(2) ? C132 C131 C136 . . . 116(2) ? C131 C132 C133 . . . 123(2) ? C131 C132 C13 . . . 121(2) ? C133 C132 C13 . . . 116(2) ? C132 C133 C134 . . . 120(2) ? C132 C133 H133 . . . 122 ? C134 C133 H133 . . . 118 ? C133 C134 C1341 . . . 119(2) ? C133 C134 C135 . . . 117(2) ? C1341 C134 C135 . . . 125(3) ? C134 C1341 C1342 . . . 112(3) ? C134 C1341 C1343 . . . 117(3) ? C134 C1341 C1344 . . . 110(3) ? C1342 C1341 C1343 . . . 99(3) ? C1342 C1341 C1344 . . . 102(3) ? C1343 C1341 C1344 . . . 115(3) ? C1341 C1342 H1342a . . . 114 ? C1341 C1342 H1342b . . . 105 ? C1341 C1342 H1342c . . . 111 ? H1342a C1342 H1342b . . . 103 ? H1342a C1342 H1342c . . . 115 ? H1342b C1342 H1342c . . . 108 ? C1341 C1343 H1343a . . . 114 ? C1341 C1343 H1343b . . . 113 ? C1341 C1343 H1343c . . . 109 ? H1343a C1343 H1343b . . . 110 ? H1343a C1343 H1343c . . . 102 ? H1343b C1343 H1343c . . . 108 ? C1341 C1344 H1344a . . . 115 ? C1341 C1344 H1344b . . . 117 ? C1341 C1344 H1344c . . . 110 ? H1344a C1344 H1344b . . . 106 ? H1344a C1344 H1344c . . . 101 ? H1344b C1344 H1344c . . . 107 ? C134 C135 C136 . . . 121(2) ? C134 C135 H135 . . . 119 ? C136 C135 H135 . . . 120 ? C12 C136 C131 . . . 123(2) ? C12 C136 C135 . . . 115(2) ? C131 C136 C135 . . . 122(2) ? C132 C13 C146 . . . 115(2) ? C132 C13 H13a . . . 113 ? C132 C13 H13b . . . 110 ? C146 C13 H13a . . . 110 ? C146 C13 H13b . . . 107 ? H13a C13 H13b . . . 101 ? Eu4 O141 C141 . . . 129.5(14) ? O141 C141 C142 . . . 121(2) ? O141 C141 C146 . . . 121(2) ? C142 C141 C146 . . . 117(2) ? C141 C142 C143 . . . 120(2) ? C141 C142 C14 . . . 122(2) ? C143 C142 C14 . . . 118(2) ? C142 C143 C144 . . . 122(3) ? C142 C143 H143 . . . 114 ? C144 C143 H143 . . . 124 ? C143 C144 C1441 . . . 123(2) ? C143 C144 C145 . . . 114(2) ? C1441 C144 C145 . . . 123(2) ? C144 C1441 C1442 . . . 113(3) ? C144 C1441 C1443 . . . 109(3) ? C144 C1441 C1444 . . . 105(3) ? C144 C1441 C1442' . . . 110(3) ? C144 C1441 C1443' . . . 109(3) ? C144 C1441 C1444' . . . 110(3) ? C1442 C1441 C1443 . . . 107(4) ? C1442 C1441 C1444 . . . 110(4) ? C1443 C1441 C1444 . . . 113(4) ? C1442' C1441 C1443' . . . 111(3) ? C1442' C1441 C1444' . . . 108(4) ? C1443' C1441 C1444' . . . 109(3) ? C1441 C1442 H1442a . . . 109 ? C1441 C1442 H1442b . . . 95 ? C1441 C1442 H1442c . . . 117 ? H1442a C1442 H1442b . . . 87 ? H1442a C1442 H1442c . . . 133 ? H1442b C1442 H1442c . . . 96 ? C1441 C1443 H1443a . . . 118 ? C1441 C1443 H1443b . . . 115 ? C1441 C1443 H1443c . . . 112 ? H1443a C1443 H1443b . . . 108 ? H1443a C1443 H1443c . . . 101 ? H1443b C1443 H1443c . . . 100 ? C1441 C1444 H1444a . . . 85 ? C1441 C1444 H1444b . . . 97 ? C1441 C1444 H1444c . . . 104 ? H1444a C1444 H1444b . . . 94 ? H1444a C1444 H1444c . . . 94 ? H1444b C1444 H1444c . . . 158 ? C1441 C1442' H1442'a . . . 117 ? C1441 C1442' H1442'b . . . 121 ? C1441 C1442' H1442'c . . . 102 ? H1442'a C1442' H1442'b . . . 113 ? H1442'a C1442' H1442'c . . . 99 ? H1442'b C1442' H1442'c . . . 99 ? C1441 C1443' H1443'a . . . 114 ? C1441 C1443' H1443'b . . . 118 ? C1441 C1443' H1443'c . . . 111 ? H1443'a C1443' H1443'b . . . 112 ? H1443'a C1443' H1443'c . . . 96 ? H1443'b C1443' H1443'c . . . 103 ? C1441 C1444' H1444'a . . . 96 ? C1441 C1444' H1444'b . . . 102 ? C1441 C1444' H1444'c . . . 89 ? H1444'a C1444' H1444'b . . . 133 ? H1444'a C1444' H1444'c . . . 102 ? H1444'b C1444' H1444'c . . . 121 ? C144 C145 C146 . . . 124(3) ? C144 C145 H145 . . . 113 ? C146 C145 H145 . . . 123 ? C13 C146 C141 . . . 126(2) ? C13 C146 C145 . . . 112(2) ? C141 C146 C145 . . . 122(2) ? C142 C14 C156 . . . 112(2) ? C142 C14 H14a . . . 108 ? C142 C14 H14b . . . 108 ? C156 C14 H14a . . . 111 ? C156 C14 H14b . . . 113 ? H14a C14 H14b . . . 105 ? Eu4 O151 C151 . . . 154.2(16) ? O151 C151 C152 . . . 119(2) ? O151 C151 C156 . . . 122(2) ? C152 C151 C156 . . . 119(2) ? C151 C152 C153 . . . 118(2) ? C151 C152 C15 . . . 120(2) ? C153 C152 C15 . . . 122(2) ? C152 C153 C154 . . . 123(2) ? C152 C153 H153 . . . 121 ? C154 C153 H153 . . . 116 ? C153 C154 C1541 . . . 121(2) ? C153 C154 C155 . . . 117(2) ? C1541 C154 C155 . . . 121(2) ? C154 C1541 C1542 . . . 107(3) ? C154 C1541 C1543 . . . 110(3) ? C154 C1541 C1544 . . . 115(3) ? C1542 C1541 C1543 . . . 110(4) ? C1542 C1541 C1544 . . . 109(4) ? C1543 C1541 C1544 . . . 106(4) ? C1541 C1542 H1542a . . . 113 ? C1541 C1542 H1542b . . . 115 ? C1541 C1542 H1542c . . . 117 ? H1542a C1542 H1542b . . . 104 ? H1542a C1542 H1542c . . . 103 ? H1542b C1542 H1542c . . . 103 ? C1541 C1543 H1543a . . . 106 ? C1541 C1543 H1543b . . . 111 ? C1541 C1543 H1543c . . . 113 ? H1543a C1543 H1543b . . . 107 ? H1543a C1543 H1543c . . . 106 ? H1543b C1543 H1543c . . . 114 ? C1541 C1544 H1544a . . . 117 ? C1541 C1544 H1544b . . . 119 ? C1541 C1544 H1544c . . . 110 ? H1544a C1544 H1544b . . . 106 ? H1544a C1544 H1544c . . . 102 ? H1544b C1544 H1544c . . . 100 ? C154 C155 C156 . . . 122(3) ? C154 C155 H155 . . . 115 ? C156 C155 H155 . . . 123 ? C14 C156 C151 . . . 118(2) ? C14 C156 C155 . . . 122(2) ? C151 C156 C155 . . . 120(2) ? C152 C15 C166 . . . 117(2) ? C152 C15 H15a . . . 108 ? C152 C15 H15b . . . 112 ? C166 C15 H15a . . . 105 ? C166 C15 H15b . . . 106 ? H15a C15 H15b . . . 107 ? Eu3 O161 Eu4 . . . 107.2(5) ? Eu3 O161 C161 . . . 141.5(14) ? Eu4 O161 C161 . . . 110.6(13) ? O161 C161 C162 . . . 121(2) ? O161 C161 C166 . . . 119(2) ? C162 C161 C166 . . . 119(2) ? C161 C162 C163 . . . 117(2) ? C161 C162 C16 . . . 121(2) ? C163 C162 C16 . . . 122(2) ? C162 C163 C164 . . . 124(2) ? C162 C163 H163 . . . 114 ? C164 C163 H163 . . . 122 ? C163 C164 C1641 . . . 113(2) ? C163 C164 C165 . . . 115(2) ? C1641 C164 C165 . . . 132(3) ? C164 C1641 C1642 . . . 112(3) ? C164 C1641 C1643 . . . 105(3) ? C164 C1641 C1644 . . . 107(3) ? C1642 C1641 C1643 . . . 115(3) ? C1642 C1641 C1644 . . . 112(3) ? C1643 C1641 C1644 . . . 106(3) ? C1641 C1642 H1642a . . . 101 ? C1641 C1642 H1642b . . . 101 ? C1641 C1642 H1642c . . . 106 ? H1642a C1642 H1642b . . . 116 ? H1642a C1642 H1642c . . . 110 ? H1642b C1642 H1642c . . . 119 ? C1641 C1643 H1643a . . . 111 ? C1641 C1643 H1643b . . . 111 ? C1641 C1643 H1643c . . . 119 ? H1643a C1643 H1643b . . . 101 ? H1643a C1643 H1643c . . . 110 ? H1643b C1643 H1643c . . . 103 ? C1641 C1644 H1644a . . . 108 ? C1641 C1644 H1644b . . . 115 ? C1641 C1644 H1644c . . . 106 ? H1644a C1644 H1644b . . . 108 ? H1644a C1644 H1644c . . . 108 ? H1644b C1644 H1644c . . . 111 ? C164 C165 C166 . . . 126(2) ? C164 C165 H165 . . . 117 ? C166 C165 H165 . . . 117 ? C15 C166 C161 . . . 123(2) ? C15 C166 C165 . . . 117(2) ? C161 C166 C165 . . . 120(2) ? C162 C16 C172 . . . 113(2) ? C162 C16 H16a . . . 104 ? C162 C16 H16b . . . 104 ? C172 C16 H16a . . . 113 ? C172 C16 H16b . . . 116 ? H16a C16 H16b . . . 105 ? Eu1 O171 Eu4 . . . 102.6(5) ? Eu1 O171 C171 . . . 127.6(13) ? Eu4 O171 C171 . . . 129.8(13) ? O171 C171 C172 . . . 121(2) ? O171 C171 C176 . . . 119.8(19) ? C172 C171 C176 . . . 118(2) ? C16 C172 C171 . . . 121(2) ? C16 C172 C173 . . . 117(2) ? C171 C172 C173 . . . 122(2) ? C172 C173 C174 . . . 121(2) ? C172 C173 H173 . . . 121 ? C174 C173 H173 . . . 118 ? C173 C174 C1741 . . . 123(2) ? C173 C174 C175 . . . 117(2) ? C1741 C174 C175 . . . 120(2) ? C174 C1741 C1742 . . . 108(3) ? C174 C1741 C1743 . . . 106(3) ? C174 C1741 C1744 . . . 114(2) ? C174 C1741 C1742' . . . 110(3) ? C174 C1741 C1743' . . . 106(3) ? C174 C1741 C1744' . . . 112(3) ? C1742 C1741 C1743 . . . 110(3) ? C1742 C1741 C1744 . . . 111(3) ? C1743 C1741 C1744 . . . 108(3) ? C1742' C1741 C1743' . . . 109(3) ? C1742' C1741 C1744' . . . 107(3) ? C1743' C1741 C1744' . . . 113(3) ? C1741 C1742 H1742a . . . 111 ? C1741 C1742 H1742b . . . 122 ? C1741 C1742 H1742c . . . 107 ? H1742a C1742 H1742b . . . 112 ? H1742a C1742 H1742c . . . 96 ? H1742b C1742 H1742c . . . 105 ? C1741 C1743 H1743a . . . 107 ? C1741 C1743 H1743b . . . 112 ? C1741 C1743 H1743c . . . 104 ? H1743a C1743 H1743b . . . 113 ? H1743a C1743 H1743c . . . 107 ? H1743b C1743 H1743c . . . 112 ? C1741 C1744 H1744a . . . 107 ? C1741 C1744 H1744b . . . 115 ? C1741 C1744 H1744c . . . 101 ? H1744a C1744 H1744b . . . 124 ? H1744a C1744 H1744c . . . 98 ? H1744b C1744 H1744c . . . 109 ? C1741 C1742' H1742'a . . . 107 ? C1741 C1742' H1742'b . . . 113 ? C1741 C1742' H1742'c . . . 101 ? H1742'a C1742' H1742'b . . . 125 ? H1742'a C1742' H1742'c . . . 101 ? H1742'b C1742' H1742'c . . . 108 ? C1741 C1743' H1743'a . . . 114 ? C1741 C1743' H1743'b . . . 117 ? C1741 C1743' H1743'c . . . 107 ? H1743'a C1743' H1743'b . . . 113 ? H1743'a C1743' H1743'c . . . 101 ? H1743'b C1743' H1743'c . . . 103 ? C1741 C1744' H1744'a . . . 114 ? C1741 C1744' H1744'b . . . 117 ? C1741 C1744' H1744'c . . . 108 ? H1744'a C1744' H1744'b . . . 110 ? H1744'a C1744' H1744'c . . . 104 ? H1744'b C1744' H1744'c . . . 104 ? C174 C175 C176 . . . 122(2) ? C174 C175 H175 . . . 119 ? C176 C175 H175 . . . 119 ? C171 C176 C175 . . . 119(2) ? C171 C176 C17 . . . 122(2) ? C175 C176 C17 . . . 119(2) ? C116 C17 C176 . . . 120(2) ? C116 C17 H17a . . . 110 ? C116 C17 H17b . . . 108 ? C176 C17 H17a . . . 107 ? C176 C17 H17b . . . 107 ? H17a C17 H17b . . . 102 ? Eu3 O211 C211 . . . 132.4(13) ? O211 C211 C212 . . . 117(2) ? O211 C211 C216 . . . 126(2) ? C212 C211 C216 . . . 117(2) ? C211 C212 C213 . . . 121(2) ? C211 C212 C21 . . . 120(2) ? C213 C212 C21 . . . 120(2) ? C212 C213 C214 . . . 121(3) ? C212 C213 H213 . . . 118 ? C214 C213 H213 . . . 121 ? C213 C214 C2141 . . . 121(2) ? C213 C214 C215 . . . 120(3) ? C2141 C214 C215 . . . 118(2) ? C214 C2141 C2142 . . . 117(2) ? C214 C2141 C2143 . . . 108(2) ? C214 C2141 C2144 . . . 105(3) ? C214 C2141 C2142' . . . 103(3) ? C214 C2141 C2143' . . . 114(3) ? C214 C2141 C2144' . . . 112(3) ? C2142 C2141 C2143 . . . 113(3) ? C2142 C2141 C2144 . . . 107(3) ? C2143 C2141 C2144 . . . 106(3) ? C2142' C2141 C2143' . . . 106(4) ? C2142' C2141 C2144' . . . 109(4) ? C2143' C2141 C2144' . . . 112(4) ? C2141 C2142 H2142a . . . 112 ? C2141 C2142 H2142b . . . 107 ? C2141 C2142 H2142c . . . 113 ? H2142a C2142 H2142b . . . 105 ? H2142a C2142 H2142c . . . 113 ? H2142b C2142 H2142c . . . 107 ? C2141 C2143 H2143a . . . 117 ? C2141 C2143 H2143b . . . 113 ? C2141 C2143 H2143c . . . 112 ? H2143a C2143 H2143b . . . 106 ? H2143a C2143 H2143c . . . 105 ? H2143b C2143 H2143c . . . 103 ? C2141 C2144 H2144a . . . 111 ? C2141 C2144 H2144b . . . 108 ? C2141 C2144 H2144c . . . 113 ? H2144a C2144 H2144b . . . 105 ? H2144a C2144 H2144c . . . 110 ? H2144b C2144 H2144c . . . 110 ? C2141 C2142' H2142'a . . . 108 ? C2141 C2142' H2142'b . . . 109 ? C2141 C2142' H2142'c . . . 111 ? H2142'a C2142' H2142'b . . . 105 ? H2142'a C2142' H2142'c . . . 110 ? H2142'b C2142' H2142'c . . . 113 ? C2141 C2143' H2143'a . . . 111 ? C2141 C2143' H2143'b . . . 108 ? C2141 C2143' H2143'c . . . 119 ? H2143'a C2143' H2143'b . . . 99 ? H2143'a C2143' H2143'c . . . 110 ? H2143'b C2143' H2143'c . . . 108 ? C2141 C2144' H2144'a . . . 113 ? C2141 C2144' H2144'b . . . 112 ? C2141 C2144' H2144'c . . . 112 ? H2144'a C2144' H2144'b . . . 107 ? H2144'a C2144' H2144'c . . . 106 ? H2144'b C2144' H2144'c . . . 107 ? C214 C215 C216 . . . 120(2) ? C214 C215 H215 . . . 120 ? C216 C215 H215 . . . 120(3) ? C211 C216 C215 . . . 121(2) ? C211 C216 C27 . . . 120(2) ? C215 C216 C27 . . . 120(2) ? C212 C21 C226 . . . 116(2) ? C212 C21 H21a . . . 107 ? C212 C21 H21b . . . 107 ? C226 C21 H21a . . . 111 ? C226 C21 H21b . . . 112 ? H21a C21 H21b . . . 102 ? O221 C221 C222 . . . 120(2) ? O221 C221 C226 . . . 123(2) ? C222 C221 C226 . . . 117(2) ? C221 C222 C223 . . . 121(2) ? C221 C222 C22 . . . 117(2) ? C223 C222 C22 . . . 122(2) ? C222 C223 C224 . . . 125(3) ? C222 C223 H223 . . . 115 ? C224 C223 H223 . . . 121 ? C223 C224 C2241 . . . 123(2) ? C223 C224 C225 . . . 115(3) ? C2241 C224 C225 . . . 122(3) ? C224 C2241 C2242 . . . 107(3) ? C224 C2241 C2243 . . . 114(3) ? C224 C2241 C2244 . . . 104(3) ? C224 C2241 C2242' . . . 110(3) ? C224 C2241 C2243' . . . 106(3) ? C224 C2241 C2244' . . . 111(3) ? C2242 C2241 C2243 . . . 114(3) ? C2242 C2241 C2244 . . . 111(3) ? C2243 C2241 C2244 . . . 107(3) ? C2242' C2241 C2243' . . . 106(3) ? C2242' C2241 C2244' . . . 114(3) ? C2243' C2241 C2244' . . . 110(4) ? C2241 C2242 H2242a . . . 114 ? C2241 C2242 H2242b . . . 105 ? C2241 C2242 H2242c . . . 114 ? H2242a C2242 H2242b . . . 102 ? H2242a C2242 H2242c . . . 114 ? H2242b C2242 H2242c . . . 106 ? C2241 C2243 H2243a . . . 115 ? C2241 C2243 H2243b . . . 117 ? C2241 C2243 H2243c . . . 105 ? H2243a C2243 H2243b . . . 113 ? H2243a C2243 H2243c . . . 99 ? H2243b C2243 H2243c . . . 105 ? C2241 C2244 H2244a . . . 110 ? C2241 C2244 H2244b . . . 111 ? C2241 C2244 H2244c . . . 112 ? H2244a C2244 H2244b . . . 105 ? H2244a C2244 H2244c . . . 106 ? H2244b C2244 H2244c . . . 112 ? C2241 C2242' H2242'a . . . 113 ? C2241 C2242' H2242'b . . . 115 ? C2241 C2242' H2242'c . . . 105 ? H2242'a C2242' H2242'b . . . 114 ? H2242'a C2242' H2242'c . . . 102 ? H2242'b C2242' H2242'c . . . 108 ? C2241 C2243' H2243'a . . . 106 ? C2241 C2243' H2243'b . . . 125 ? C2241 C2243' H2243'c . . . 100 ? H2243'a C2243' H2243'b . . . 118 ? H2243'a C2243' H2243'c . . . 90 ? H2243'b C2243' H2243'c . . . 110 ? C2241 C2244' H2244'a . . . 107 ? C2241 C2244' H2244'b . . . 126 ? C2241 C2244' H2244'c . . . 100 ? H2244'a C2244' H2244'b . . . 117 ? H2244'a C2244' H2244'c . . . 90 ? H2244'b C2244' H2244'c . . . 108 ? C224 C225 C226 . . . 122(3) ? C224 C225 H225 . . . 122 ? C226 C225 H225 . . . 116 ? C21 C226 C221 . . . 123(2) ? C21 C226 C225 . . . 116(2) ? C221 C226 C225 . . . 120(3) ? C222 C22 C236 . . . 112(2) ? C222 C22 H22a . . . 113 ? C222 C22 H22b . . . 113 ? C236 C22 H22a . . . 108 ? C236 C22 H22b . . . 110 ? H22a C22 H22b . . . 101 ? O231 C231 C232 . . . 116(2) ? O231 C231 C236 . . . 116(2) ? C232 C231 C236 . . . 127(2) ? C231 C232 C233 . . . 119(3) ? C231 C232 C23 . . . 123(2) ? C233 C232 C23 . . . 118(3) ? C232 C233 C234 . . . 118(3) ? C232 C233 H233 . . . 123 ? C234 C233 H233 . . . 118 ? C233 C234 C2341 . . . 117(3) ? C233 C234 C235 . . . 121(3) ? C2341 C234 C235 . . . 122(3) ? C234 C2341 C2342 . . . 107(3) ? C234 C2341 C2343 . . . 113(3) ? C234 C2341 C2344 . . . 104(3) ? C234 C2341 C2342' . . . 115(3) ? C234 C2341 C2343' . . . 107(3) ? C234 C2341 C2344' . . . 103(3) ? C2342 C2341 C2343 . . . 110(3) ? C2342 C2341 C2344 . . . 113(3) ? C2343 C2341 C2344 . . . 111(3) ? C2342' C2341 C2343' . . . 104(4) ? C2342' C2341 C2344' . . . 114(4) ? C2343' C2341 C2344' . . . 115(4) ? C2341 C2342 H2342a . . . 120 ? C2341 C2342 H2342b . . . 98 ? C2341 C2342 H2342c . . . 119 ? H2342a C2342 H2342b . . . 88 ? H2342a C2342 H2342c . . . 121 ? H2342b C2342 H2342c . . . 87 ? C2341 C2343 H2343a . . . 108 ? C2341 C2343 H2343b . . . 101 ? C2341 C2343 H2343c . . . 117 ? H2343a C2343 H2343b . . . 102 ? H2343a C2343 H2343c . . . 118 ? H2343b C2343 H2343c . . . 107 ? C2341 C2344 H2344a . . . 98 ? C2341 C2344 H2344b . . . 94 ? C2341 C2344 H2344c . . . 123 ? H2344a C2344 H2344b . . . 88 ? H2344a C2344 H2344c . . . 129 ? H2344b C2344 H2344c . . . 115 ? C2341 C2342' H2342'a . . . 106 ? C2341 C2342' H2342'b . . . 96 ? C2341 C2342' H2342'c . . . 124 ? H2342'a C2342' H2342'b . . . 87 ? H2342'a C2342' H2342'c . . . 128 ? H2342'b C2342' H2342'c . . . 100 ? C2341 C2343' H2343'a . . . 110 ? C2341 C2343' H2343'b . . . 99 ? C2341 C2343' H2343'c . . . 126 ? H2343'a C2343' H2343'b . . . 91 ? H2343'a C2343' H2343'c . . . 120 ? H2343'b C2343' H2343'c . . . 99 ? C2341 C2344' H2344'a . . . 105 ? C2341 C2344' H2344'b . . . 94 ? C2341 C2344' H2344'c . . . 125 ? H2344'a C2344' H2344'b . . . 89 ? H2344'a C2344' H2344'c . . . 127 ? H2344'b C2344' H2344'c . . . 103 ? C234 C235 C236 . . . 119(3) ? C234 C235 H235 . . . 118 ? C236 C235 H235 . . . 123 ? C22 C236 C231 . . . 129(2) ? C22 C236 C235 . . . 117(2) ? C231 C236 C235 . . . 114(2) ? C232 C23 C246 . . . 114(2) ? C232 C23 H23a . . . 110 ? C232 C23 H23b . . . 109 ? C246 C23 H23a . . . 110 ? C246 C23 H23b . . . 112 ? H23a C23 H23b . . . 101 ? Eu2 O241 C241 . . . 124.2(13) ? O241 C241 C242 . . . 117(2) ? O241 C241 C246 . . . 121(2) ? C242 C241 C246 . . . 122(2) ? C241 C242 C243 . . . 113(2) ? C241 C242 C24 . . . 127(2) ? C243 C242 C24 . . . 121(2) ? C242 C243 C244 . . . 126(2) ? C242 C243 H243 . . . 118 ? C244 C243 H243 . . . 117 ? C243 C244 C2441 . . . 120(2) ? C243 C244 C245 . . . 117(2) ? C2441 C244 C245 . . . 122(2) ? C244 C2441 C2442 . . . 111(3) ? C244 C2441 C2443 . . . 107(2) ? C244 C2441 C2444 . . . 109(3) ? C244 C2441 C2442' . . . 107(3) ? C244 C2441 C2443' . . . 113(3) ? C244 C2441 C2444' . . . 109(3) ? C2442 C2441 C2443 . . . 112(3) ? C2442 C2441 C2444 . . . 107(3) ? C2443 C2441 C2444 . . . 111(3) ? C2442' C2441 C2443' . . . 108(3) ? C2442' C2441 C2444' . . . 109(3) ? C2443' C2441 C2444' . . . 110(3) ? C2441 C2442 H2442a . . . 119 ? C2441 C2442 H2442b . . . 116 ? C2441 C2442 H2442c . . . 114 ? H2442a C2442 H2442b . . . 103 ? H2442a C2442 H2442c . . . 100 ? H2442b C2442 H2442c . . . 102 ? C2441 C2443 H2443a . . . 111 ? C2441 C2443 H2443b . . . 105 ? C2441 C2443 H2443c . . . 119 ? H2443a C2443 H2443b . . . 98 ? H2443a C2443 H2443c . . . 112 ? H2443b C2443 H2443c . . . 110 ? C2441 C2444 H2444a . . . 114 ? C2441 C2444 H2444b . . . 111 ? C2441 C2444 H2444c . . . 119 ? H2444a C2444 H2444b . . . 97 ? H2444a C2444 H2444c . . . 107 ? H2444b C2444 H2444c . . . 108 ? C2441 C2442' H2442'a . . . 114 ? C2441 C2442' H2442'b . . . 121 ? C2441 C2442' H2442'c . . . 111 ? H2442'a C2442' H2442'b . . . 107 ? H2442'a C2442' H2442'c . . . 94 ? H2442'b C2442' H2442'c . . . 106 ? C2441 C2443' H2443'a . . . 112 ? C2441 C2443' H2443'b . . . 109 ? C2441 C2443' H2443'c . . . 113 ? H2443'a C2443' H2443'b . . . 103 ? H2443'a C2443' H2443'c . . . 108 ? H2443'b C2443' H2443'c . . . 112 ? C2441 C2444' H2444'a . . . 114 ? C2441 C2444' H2444'b . . . 114 ? C2441 C2444' H2444'c . . . 113 ? H2444'a C2444' H2444'b . . . 103 ? H2444'a C2444' H2444'c . . . 104 ? H2444'b C2444' H2444'c . . . 108 ? C244 C245 C246 . . . 123(2) ? C244 C245 H245 . . . 121 ? C246 C245 H245 . . . 116 ? C23 C246 C241 . . . 121(2) ? C23 C246 C245 . . . 120(2) ? C241 C246 C245 . . . 120(2) ? C242 C24 C256 . . . 109(2) ? C242 C24 H24a . . . 113 ? C242 C24 H24b . . . 112 ? C256 C24 H24a . . . 110 ? C256 C24 H24b . . . 111 ? H24a C24 H24b . . . 102 ? Eu2 O251 C251 . . . 148.1(15) ? O251 C251 C252 . . . 122(2) ? O251 C251 C256 . . . 120(2) ? C252 C251 C256 . . . 118(2) ? C251 C252 C253 . . . 121(2) ? C251 C252 C25 . . . 120(2) ? C253 C252 C25 . . . 120(2) ? C252 C253 C254 . . . 120(2) ? C252 C253 H253 . . . 121 ? C254 C253 H253 . . . 119 ? C253 C254 C2541 . . . 120(2) ? C253 C254 C255 . . . 119(2) ? C2541 C254 C255 . . . 121(2) ? C254 C2541 C2542 . . . 116(2) ? C254 C2541 C2543 . . . 113(3) ? C254 C2541 C2544 . . . 110(2) ? C2542 C2541 C2543 . . . 110(3) ? C2542 C2541 C2544 . . . 103(3) ? C2543 C2541 C2544 . . . 103(3) ? C2541 C2542 H2542a . . . 115 ? C2541 C2542 H2542b . . . 107 ? C2541 C2542 H2542c . . . 110 ? H2542a C2542 H2542b . . . 106 ? H2542a C2542 H2542c . . . 112 ? H2542b C2542 H2542c . . . 106 ? C2541 C2543 H2543a . . . 116 ? C2541 C2543 H2543b . . . 112 ? C2541 C2543 H2543c . . . 112 ? H2543a C2543 H2543b . . . 108 ? H2543a C2543 H2543c . . . 104 ? H2543b C2543 H2543c . . . 105 ? C2541 C2544 H2544a . . . 118 ? C2541 C2544 H2544b . . . 113 ? C2541 C2544 H2544c . . . 112 ? H2544a C2544 H2544b . . . 105 ? H2544a C2544 H2544c . . . 106 ? H2544b C2544 H2544c . . . 102 ? C254 C255 C256 . . . 121(2) ? C254 C255 H255 . . . 122 ? C256 C255 H255 . . . 118 ? C24 C256 C251 . . . 119(2) ? C24 C256 C255 . . . 120(2) ? C251 C256 C255 . . . 120(2) ? C252 C25 C266 . . . 115(2) ? C252 C25 H25a . . . 110 ? C252 C25 H25b . . . 111 ? C266 C25 H25a . . . 109 ? C266 C25 H25b . . . 110 ? H25a C25 H25b . . . 101 ? Eu1 O261 Eu2 . . . 105.4(6) ? Eu1 O261 C261 . . . 141.3(13) ? Eu2 O261 C261 . . . 112.5(12) ? O261 C261 C262 . . . 116.2(19) ? O261 C261 C266 . . . 121(2) ? C262 C261 C266 . . . 122(2) ? C261 C262 C263 . . . 115(2) ? C261 C262 C26 . . . 123(2) ? C263 C262 C26 . . . 121(2) ? C262 C263 C264 . . . 124(2) ? C262 C263 H263 . . . 119 ? C264 C263 H263 . . . 116 ? C263 C264 C2641 . . . 121(2) ? C263 C264 C265 . . . 116(2) ? C2641 C264 C265 . . . 123(2) ? C264 C2641 C2642 . . . 110(2) ? C264 C2641 C2643 . . . 113(2) ? C264 C2641 C2644 . . . 116(2) ? C2642 C2641 C2643 . . . 103(2) ? C2642 C2641 C2644 . . . 108(2) ? C2643 C2641 C2644 . . . 105(2) ? C2641 C2642 H2642a . . . 113 ? C2641 C2642 H2642b . . . 112 ? C2641 C2642 H2642c . . . 109 ? H2642a C2642 H2642b . . . 109 ? H2642a C2642 H2642c . . . 108 ? H2642b C2642 H2642c . . . 107 ? C2641 C2643 H2643a . . . 116 ? C2641 C2643 H2643b . . . 112 ? C2641 C2643 H2643c . . . 115 ? H2643a C2643 H2643b . . . 104 ? H2643a C2643 H2643c . . . 106 ? H2643b C2643 H2643c . . . 103 ? C2641 C2644 H2644a . . . 111 ? C2641 C2644 H2644b . . . 106 ? C2641 C2644 H2644c . . . 110 ? H2644a C2644 H2644b . . . 109 ? H2644a C2644 H2644c . . . 112 ? H2644b C2644 H2644c . . . 110 ? C264 C265 C266 . . . 124(2) ? C264 C265 H265 . . . 117 ? C266 C265 H265 . . . 119 ? C25 C266 C261 . . . 120(2) ? C25 C266 C265 . . . 122(2) ? C261 C266 C265 . . . 118(2) ? C262 C26 C276 . . . 114.6(18) ? C262 C26 H26a . . . 107 ? C262 C26 H26b . . . 115 ? C276 C26 H26a . . . 107.4 ? C276 C26 H26b . . . 107 ? H26a C26 H26b . . . 104 ? Eu2 O271 Eu3 . . . 105.1(5) ? Eu2 O271 C271 . . . 132.2(12) ? Eu3 O271 C271 . . . 122.7(12) ? O271 C271 C272 . . . 120.7(17) ? O271 C271 C276 . . . 127.1(19) ? C272 C271 C276 . . . 112(2) ? C271 C272 C273 . . . 119(2) ? C271 C272 C27 . . . 116(2) ? C273 C272 C27 . . . 125(2) ? C272 C273 C274 . . . 125(2) ? C272 C273 H273 . . . 116 ? C274 C273 H273 . . . 120 ? C273 C274 C2741 . . . 120(2) ? C273 C274 C275 . . . 117(2) ? C2741 C274 C275 . . . 123(2) ? C274 C2741 C2742 . . . 109(2) ? C274 C2741 C2743 . . . 114(2) ? C274 C2741 C2744 . . . 107(3) ? C274 C2741 C2742' . . . 114(2) ? C274 C2741 C2743' . . . 107(3) ? C274 C2741 C2744' . . . 110(3) ? C2742 C2741 C2743 . . . 109(3) ? C2742 C2741 C2744 . . . 111(3) ? C2743 C2741 C2744 . . . 107(3) ? C2742' C2741 C2743' . . . 106(3) ? C2742' C2741 C2744' . . . 115(3) ? C2743' C2741 C2744' . . . 104(3) ? C2741 C2742 H2742a . . . 104 ? C2741 C2742 H2742b . . . 104 ? C2741 C2742 H2742c . . . 116 ? H2742a C2742 H2742b . . . 98 ? H2742a C2742 H2742c . . . 116 ? H2742b C2742 H2742c . . . 116 ? C2741 C2743 H2743a . . . 112 ? C2741 C2743 H2743b . . . 108 ? C2741 C2743 H2743c . . . 112 ? H2743a C2743 H2743b . . . 107 ? H2743a C2743 H2743c . . . 111 ? H2743b C2743 H2743c . . . 108 ? C2741 C2744 H2744a . . . 118 ? C2741 C2744 H2744b . . . 109 ? C2741 C2744 H2744c . . . 114 ? H2744a C2744 H2744b . . . 103 ? H2744a C2744 H2744c . . . 110 ? H2744b C2744 H2744c . . . 101 ? C2741 C2742' H2742'a . . . 111 ? C2741 C2742' H2742'b . . . 102 ? C2741 C2742' H2742'c . . . 125 ? H2742'a C2742' H2742'b . . . 91 ? H2742'a C2742' H2742'c . . . 118 ? H2742'b C2742' H2742'c . . . 102 ? C2741 C2743' H2743'a . . . 109 ? C2741 C2743' H2743'b . . . 109 ? C2741 C2743' H2743'c . . . 118 ? H2743'a C2743' H2743'b . . . 100 ? H2743'a C2743' H2743'c . . . 108 ? H2743'b C2743' H2743'c . . . 111 ? C2741 C2744' H2744'a . . . 112 ? C2741 C2744' H2744'b . . . 107 ? C2741 C2744' H2744'c . . . 118 ? H2744'a C2744' H2744'b . . . 100 ? H2744'a C2744' H2744'c . . . 112 ? H2744'b C2744' H2744'c . . . 106 ? C274 C275 C276 . . . 122(2) ? C274 C275 H275 . . . 119 ? C276 C275 H275 . . . 119 ? C26 C276 C271 . . . 115(2) ? C26 C276 C275 . . . 120(2) ? C271 C276 C275 . . . 125(2) ? C216 C27 C272 . . . 116.3(18) ? C216 C27 H27a . . . 109 ? C216 C27 H27b . . . 110 ? C272 C27 H27a . . . 109 ? C272 C27 H27b . . . 108.4 ? H27a C27 H27b . . . 104 ? Eu3 O10 S10 . . . 147.3(13) ? Eu3 O10 S10' . . . 168(2) ? O10 S10 C101 . . . 110(2) ? O10 S10 C102 . . . 102(2) ? C101 S10 C102 . . . 103(3) ? O10 S10' C101 . . . 133(4) ? O10 S10' C102 . . . 116(3) ? C101 S10' C102 . . . 111(4) ? S10 C101 H101a . . . 116 ? S10 C101 H101b . . . 115 ? S10 C101 H101c . . . 121 ? S10' C101 H101'a . . . 110 ? S10' C101 H101'b . . . 116 ? S10' C101 H101'c . . . 121 ? H101a C101 H101b . . . 97 ? H101a C101 H101c . . . 101 ? H101b C101 H101c . . . 103 ? H101'a C101 H101'b . . . 110 ? H101'a C101 H101'c . . . 102 ? H101'b C101 H101'c . . . 96 ? S10 C102 H102a . . . 122 ? S10 C102 H102b . . . 110 ? S10 C102 H102c . . . 110 ? S10' C102 H102'a . . . 104 ? S10' C102 H102'b . . . 128 ? S10' C102 H102'c . . . 115 ? H102a C102 H102b . . . 107 ? H102a C102 H102c . . . 107 ? H102b C102 H102c . . . 98 ? H102'a C102 H102'b . . . 101 ? H102'a C102 H102'c . . . 100 ? H102'b C102 H102'c . . . 105 ? Eu1 O20 S20 . . . 127.8(11) ? Eu1 O20 S20' . . . 148(2) ? O20 S20 C201 . . . 99.6(17) ? O20 S20 C202 . . . 113(2) ? C201 S20 C202 . . . 98(2) ? O20 S20' C201 . . . 105(3) ? O20 S20' C202 . . . 131(4) ? C201 S20' C202 . . . 110(3) ? S20 C201 H201a . . . 113 ? S20 C201 H201b . . . 108 ? S20 C201 H201c . . . 110 ? S20' C201 H201'a . . . 101 ? S20' C201 H201'b . . . 116 ? S20' C201 H201'c . . . 113 ? H201a C201 H201b . . . 105 ? H201a C201 H201c . . . 113 ? H201b C201 H201c . . . 108 ? H201'a C201 H201'b . . . 113 ? H201'a C201 H201'c . . . 105 ? H201'b C201 H201'c . . . 108 ? S20 C202 H202a . . . 116 ? S20 C202 H202b . . . 106 ? S20 C202 H202c . . . 104 ? S20' C202 H202'a . . . 96 ? S20' C202 H202'b . . . 122 ? S20' C202 H202'c . . . 118 ? H202a C202 H202b . . . 117 ? H202a C202 H202c . . . 110 ? H202b C202 H202c . . . 102 ? H202'a C202 H202'b . . . 103 ? H202'a C202 H202'c . . . 102 ? H202'b C202 H202'c . . . 111 ? Eu1 O30 S30 . . . 137.9(11) ? Eu1 O30 S30' . . . 169(2) ? O30 S30 C301 . . . 110(2) ? O30 S30 C302 . . . 103(2) ? C301 S30 C302 . . . 111(3) ? O30 S30' C301 . . . 99(5) ? O30 S30' C302 . . . 74(3) ? C301 S30' C302 . . . 107(5) ? S30 C301 H301a . . . 131 ? S30 C301 H301b . . . 108 ? S30 C301 H301c . . . 114 ? S30' C301 H301'a . . . 134 ? S30' C301 H301'b . . . 115 ? S30' C301 H301'c . . . 117 ? H301a C301 H301b . . . 100 ? H301a C301 H301c . . . 106 ? H301b C301 H301c . . . 89 ? H301c C301 H301'c . . . 104 ? H301'a C301 H301'b . . . 96 ? H301'a C301 H301'c . . . 93 ? H301'b C301 H301'c . . . 93 ? S30 C302 H302a . . . 112 ? S30 C302 H302b . . . 115 ? S30 C302 H302c . . . 112 ? S30' C302 H302'a . . . 122 ? S30' C302 H302'b . . . 118 ? S30' C302 H302'c . . . 115 ? H302c C302 H302'c . . . 104 ? H302'a C302 H302'b . . . 99 ? H302'a C302 H302'c . . . 99 ? H302'b C302 H302'c . . . 100 ? Eu2 O40 S40 . . . 173.7(12) ? Eu2 O40 S40' . . . 132.6(13) ? O40 S40 C401 . . . 105.4(13) ? O40 S40 C402 . . . 104.3(14) ? C401 S40 C402 . . . 100.2(16) ? O40 S40' C401 . . . 104.8(19) ? O40 S40' C402 . . . 105.7(19) ? C401 S40' C402 . . . 113(2) ? S40 C401 H401a . . . 116 ? S40 C401 H401b . . . 114 ? S40 C401 H401c . . . 114 ? S40' C401 H401'a . . . 117 ? S40' C401 H401'b . . . 113 ? S40' C401 H401'c . . . 113 ? H401a C401 H401b . . . 105 ? H401a C401 H401c . . . 105 ? H401b C401 H401c . . . 102 ? H401'a C401 H401'b . . . 106 ? H401'a C401 H401'c . . . 106 ? H401'b C401 H401'c . . . 101 ? S40 C402 H402a . . . 114 ? S40 C402 H402b . . . 109 ? S40 C402 H402c . . . 114 ? S40' C402 H402'a . . . 114 ? S40' C402 H402'b . . . 115 ? S40' C402 H402'c . . . 110 ? H402a C402 H402b . . . 104 ? H402a C402 H402c . . . 111 ? H402b C402 H402c . . . 104 ? H402'a C402 H402'b . . . 109 ? H402'a C402 H402'c . . . 103 ? H402'b C402 H402'c . . . 104 ? Eu4 O50 S50 . . . 137.9(12) ? Eu4 O50 S50' . . . 168.2(13) ? O50 S50 C501 . . . 109.9(16) ? O50 S50 C502 . . . 107(2) ? C501 S50 C502 . . . 106(2) ? O50 S50' C501 . . . 99.7(18) ? O50 S50' C502 . . . 111(3) ? C501 S50' C502 . . . 98(2) ? S50 C501 H501a . . . 113 ? S50 C501 H501b . . . 115 ? S50 C501 H501c . . . 113 ? S50' C501 H501'a . . . 115 ? S50' C501 H501'b . . . 109 ? S50' C501 H501'c . . . 112 ? H501a C501 H501b . . . 106 ? H501a C501 H501c . . . 104 ? H501b C501 H501c . . . 106 ? H501'a C501 H501'b . . . 107 ? H501'a C501 H501'c . . . 110 ? H501'b C501 H501'c . . . 103 ? S50 C502 H502a . . . 109 ? S50 C502 H502b . . . 113 ? S50 C502 H502c . . . 115 ? S50' C502 H502'a . . . 113 ? S50' C502 H502'b . . . 107 ? S50' C502 H502'c . . . 105 ? H502a C502 H502b . . . 103 ? H502a C502 H502c . . . 105 ? H502b C502 H502c . . . 111 ? H502'a C502 H502'b . . . 114 ? H502'a C502 H502'c . . . 113 ? H502'b C502 H502'c . . . 104 ? Eu3 O60 S60 . . . 145.0(13) ? Eu3 O60 S60' . . . 170.4(14) ? O60 S60 C601 . . . 111.9(18) ? O60 S60 C602 . . . 109.7(17) ? C601 S60 C602 . . . 109(2) ? O60 S60' C601 . . . 109.7(19) ? O60 S60' C602 . . . 108.1(18) ? C601 S60' C602 . . . 109(2) ? S60 C601 H601a . . . 113 ? S60 C601 H601b . . . 107 ? S60 C601 H601c . . . 113 ? S60' C601 H601'a . . . 112 ? S60' C601 H601'b . . . 111 ? S60' C601 H601'c . . . 111 ? H601a C601 H601b . . . 106 ? H601a C601 H601c . . . 110 ? H601b C601 H601c . . . 107 ? H601'a C601 H601'b . . . 111 ? H601'a C601 H601'c . . . 106 ? H601'b C601 H601'c . . . 106 ? S60 C602 H602a . . . 105 ? S60 C602 H602b . . . 113 ? S60 C602 H602c . . . 113 ? S60' C602 H602'a . . . 112 ? S60' C602 H602'b . . . 105 ? S60' C602 H602'c . . . 100 ? H602a C602 H602b . . . 101 ? H602a C602 H602c . . . 104 ? H602b C602 H602c . . . 119 ? H602'a C602 H602'b . . . 122 ? H602'a C602 H602'c . . . 112 ? H602'b C602 H602'c . . . 103 ? N01 C011 C012 . . . 179(4) ? N02 C021 C022 . . . 178(4) ? N03 C031 C032 . . . 178(6) ? N04 C041 C042 . . . 177(6) ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 7184 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 25 _reflns_limit_k_min 0 _reflns_limit_k_max 39 _reflns_limit_l_min -36 _reflns_limit_l_max 36 _reflns_number_observed ? _reflns_d_resolution_high .84 _reflns_d_resolution_low 15.673 _diffrn_reflns_av_sigmaI/netI 0 _diffrn_reflns_theta_min 1.3 _diffrn_reflns_reduction_process 'perpendicular monochr Lp' _diffrn_ambient_temperature 293 _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _refine_ls_extinction_expression ? _refine_ls_matrix_type atomblock _refine_ls_number_restraints 182 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .243 _refine_ls_wR_factor_all .143 _refine_ls_goodness_of_fit_all 1.696 _refine_ls_shift/su_mean .007 #===END #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_eucal9 _database_code_CSD 209935 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C230 H323 Eu7 N10 O37 S6' _chemical_formula_moiety ? _chemical_formula_weight 5076.26 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C_1_c_1 _symmetry_space_group_name_Hall c_-2yc loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z +x,-y,1/2+z 1/2+x,1/2+y,+z 1/2+x,1/2-y,1/2+z _cell_length_a 35.97(2) _cell_length_b 24.210(10) _cell_length_c 36.61(4) _cell_angle_alpha 90.00000 _cell_angle_beta 104.67(7) _cell_angle_gamma 90.00000 _cell_volume 30842(41) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.093 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 12 _cell_measurement_theta_min 12.2 _cell_measurement_theta_max 13.1 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu 1.495 _exptl_crystal_description prism _exptl_crystal_size_max .3 _exptl_crystal_size_mid .16 _exptl_crystal_size_min .28 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _diffrn_measurement_device_type ; CAD4 diffractometer ; _diffrn_measurement_method '2\q-\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .66 _exptl_absorpt_correction_T_max .81 _diffrn_reflns_number 26871 _reflns_number_total 26871 _reflns_Friedel_coverage 0 _reflns_number_gt 17261 _reflns_threshold_expression 'I > 3.00 sig(I )' _diffrn_reflns_theta_max 24.98 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_limit_h_min -41 _diffrn_reflns_limit_h_max 42 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -43 _diffrn_reflns_limit_l_max 0 _diffrn_standards_number 6 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .069 _refine_ls_wR_factor_ref .085 _refine_ls_goodness_of_fit_ref 1.867 _refine_ls_number_reflns 17257 _refine_ls_number_parameters 2265 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .155 _refine_diff_density_min -1.367 _refine_diff_density_max 1.7 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Enraf Nonius software' _computing_cell_refinement 'Enraf Nonius software' _computing_data_reduction xtal _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 920 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 1292 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Eu ? 0 28 -.542 3.669 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 40 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 148 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 24 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Eu1 .50000 .65890(5) .50000 .0491(6) Uani ? ? 1.00000 ? ? Eu2 .53796(3) .77200(5) .57734(3) .0508(6) Uani ? ? 1.00000 ? ? Eu3 .46017(3) .66764(5) .59036(3) .0494(6) Uani ? ? 1.00000 ? ? Eu4 .43421(3) .78173(5) .51351(3) .0517(6) Uani ? ? 1.00000 ? ? Eu5 .33423(3) .82790(5) .52613(3) .0519(6) Uani ? ? 1.00000 ? ? Eu6 .34170(3) .74622(5) .43566(3) .0538(6) Uani ? ? 1.00000 ? ? Eu7 .37822(3) .89839(5) .44959(3) .0536(6) Uani ? ? 1.00000 ? ? O1 .5197(4) .6750(6) .5703(4) .057(8) Uani ? ? 1.00000 ? ? O2 .4995(4) .7566(7) .5117(4) .059(9) Uani ? ? 1.00000 ? ? O3 .3275(4) .8370(6) .4539(4) .054(8) Uani ? ? 1.00000 ? ? O4 .4433(3) .6830(5) .5232(3) .042(7) Uani ? ? 1.00000 ? ? O5 .4708(4) .7652(5) .5759(4) .050(8) Uani ? ? 1.00000 ? ? O6 .4026(4) .8050(6) .4507(4) .053(8) Uani ? ? 1.00000 ? ? O7 .3946(4) .8603(6) .5133(4) .058(9) Uani ? ? 1.00000 ? ? O8 .3701(4) .7503(6) .5026(4) .057(8) Uani ? ? 1.00000 ? ? O9 .4478(4) .7005(6) .4491(4) .059(9) Uani ? ? 1.00000 ? ? O10 .3917(5) .7857(7) .5766(4) .072(10) Uani ? ? 1.00000 ? ? O11 .4733(5) .8687(7) .5172(6) .105(13) Uani ? ? 1.00000 ? ? O111 .4626(4) .5753(6) .5000(4) .061(9) Uani ? ? 1.00000 ? ? C111 .4710(6) .5233(9) .4915(6) .053(13) Uani ? ? 1.00000 ? ? C112 .4646(6) .5067(9) .4544(7) .070(15) Uani ? ? 1.00000 ? ? C113 .4718(7) .4559(9) .4444(6) .070(14) Uani ? ? 1.00000 ? ? C114 .4870(7) .4164(9) .4705(7) .075(16) Uani ? ? 1.00000 ? ? C1141 .4956(6) .3548(9) .4599(6) .11(2) Uani ? ? 1.00000 ? ? C1142 .4690(14) .315(2) .4757(15) .10(2) Uiso ? ? .50000 ? ? C1143 .4940(16) .348(2) .4190(14) .11(2) Uiso ? ? .50000 ? ? C1144 .5379(14) .339(2) .4827(14) .11(2) Uiso ? ? .50000 ? ? C1142' .5047(15) .313(2) .4911(15) .11(2) Uiso ? ? .50000 ? ? C1143' .4584(18) .333(3) .434(2) .19(4) Uiso ? ? .50000 ? ? C1144' .5246(16) .355(2) .4378(16) .15(3) Uiso ? ? .50000 ? ? C115 .4946(7) .4311(9) .5088(6) .062(14) Uani ? ? 1.00000 ? ? C116 .4865(6) .4856(9) .5189(6) .058(13) Uani ? ? 1.00000 ? ? C11 .4424(6) .5458(9) .4217(6) .056(13) Uani ? ? 1.00000 ? ? O121 .5058(4) .6177(7) .4489(4) .075(11) Uani ? ? 1.00000 ? ? C121 .4941(6) .6070(10) .4104(5) .061(13) Uani ? ? 1.00000 ? ? C122 .5132(6) .6386(11) .3861(6) .064(14) Uani ? ? 1.00000 ? ? C123 .5031(6) .6258(9) .3499(6) .058(6) Uiso ? ? 1.00000 ? ? C124 .4758(8) .5872(11) .3340(7) .079(17) Uani ? ? 1.00000 ? ? C1241 .4622(8) .5774(10) .2896(7) .11(2) Uani ? ? 1.00000 ? ? C1242 .4294(11) .5316(16) .2787(11) .157(16) Uiso ? ? 1.00000 ? ? C1243 .4478(12) .6353(17) .2698(12) .172(17) Uiso ? ? 1.00000 ? ? C1244 .4971(11) .5580(15) .2763(11) .163(16) Uiso ? ? 1.00000 ? ? C125 .4571(7) .5637(10) .3570(6) .067(15) Uani ? ? 1.00000 ? ? C126 .4659(7) .5716(10) .3964(6) .063(14) Uani ? ? 1.00000 ? ? C12 .5385(7) .6885(11) .4030(7) .074(16) Uani ? ? 1.00000 ? ? O131 .5564(4) .7042(6) .4838(4) .061(9) Uani ? ? 1.00000 ? ? C131 .5838(6) .6814(10) .4696(6) .060(14) Uani ? ? 1.00000 ? ? C132 .6195(7) .6693(11) .4946(7) .076(17) Uani ? ? 1.00000 ? ? C133 .6487(8) .6446(14) .4805(7) .10(2) Uani ? ? 1.00000 ? ? C134 .6424(6) .6278(12) .4432(8) .090(19) Uani ? ? 1.00000 ? ? C1341 .6756(8) .5980(11) .4304(7) .12(3) Uani ? ? 1.00000 ? ? C1342 .7109(12) .6297(18) .4436(11) .172(17) Uiso ? ? 1.00000 ? ? C1343 .6814(13) .5455(16) .4486(11) .175(18) Uiso ? ? 1.00000 ? ? C1344 .6639(11) .5921(16) .3892(11) .165(16) Uiso ? ? 1.00000 ? ? C135 .6065(8) .6469(13) .4187(7) .09(2) Uani ? ? 1.00000 ? ? C136 .5791(6) .6710(11) .4352(6) .065(14) Uani ? ? 1.00000 ? ? C13 .6299(7) .6863(12) .5355(7) .081(17) Uani ? ? 1.00000 ? ? O141 .5775(3) .7744(6) .5328(4) .055(8) Uani ? ? 1.00000 ? ? C141 .6155(6) .7867(10) .5365(6) .064(14) Uani ? ? 1.00000 ? ? C142 .6275(6) .8394(10) .5382(7) .070(15) Uani ? ? 1.00000 ? ? C143 .6637(10) .8527(15) .5399(11) .13(3) Uani ? ? 1.00000 ? ? C144 .6935(7) .8104(12) .5481(8) .091(19) Uani ? ? 1.00000 ? ? C1441 .7371(7) .8248(11) .5575(7) .11(2) Uani ? ? 1.00000 ? ? C1442 .7463(11) .8596(17) .5278(12) .174(18) Uiso ? ? 1.00000 ? ? C1443 .7465(11) .8570(16) .5908(10) .152(15) Uiso ? ? 1.00000 ? ? C1444 .7610(13) .7714(18) .5620(12) .20(2) Uiso ? ? 1.00000 ? ? C145 .6807(6) .7583(11) .5463(7) .072(16) Uani ? ? 1.00000 ? ? C146 .6431(6) .7451(9) .5408(7) .060(13) Uani ? ? 1.00000 ? ? C14 .5999(7) .8872(12) .5355(8) .089(18) Uani ? ? 1.00000 ? ? O151 .5386(4) .8619(6) .5718(5) .064(9) Uani ? ? 1.00000 ? ? C151 .5662(7) .8949(10) .5920(8) .083(18) Uani ? ? 1.00000 ? ? C152 .5687(6) .9157(10) .6261(7) .068(15) Uani ? ? 1.00000 ? ? C153 .6022(8) .9504(13) .6442(8) .11(2) Uani ? ? 1.00000 ? ? C154 .6297(8) .9654(11) .6279(8) .11(2) Uani ? ? 1.00000 ? ? C1541 .6628(7) 1.0016(10) .6500(7) .16(3) Uani ? ? 1.00000 ? ? C1542 .6998(16) .970(2) .651(2) .15(3) Uiso ? ? .50000 ? ? C1543 .663(2) 1.005(3) .6902(17) .16(3) Uiso ? ? .50000 ? ? C1544 .6626(14) 1.056(2) .6333(15) .13(3) Uiso ? ? .50000 ? ? C1542' .6889(17) .960(3) .6757(18) .17(3) Uiso ? ? .50000 ? ? C1543' .646(2) 1.051(3) .662(2) .18(4) Uiso ? ? .50000 ? ? C1544' .6828(15) 1.022(2) .6217(15) .13(3) Uiso ? ? .50000 ? ? C155 .6271(8) .9469(12) .5954(11) .13(2) Uani ? ? 1.00000 ? ? C156 .5968(7) .9130(10) .5745(9) .087(17) Uani ? ? 1.00000 ? ? C15 .5409(7) .9022(12) .6438(9) .10(2) Uani ? ? 1.00000 ? ? O161 .5295(4) .7848(6) .6380(4) .059(9) Uani ? ? 1.00000 ? ? C161 .5489(6) .8036(12) .6735(7) .072(16) Uani ? ? 1.00000 ? ? C162 .5622(7) .7689(12) .7045(7) .085(17) Uani ? ? 1.00000 ? ? C163 .5823(7) .7907(13) .7381(7) .083(17) Uani ? ? 1.00000 ? ? C164 .5879(7) .8413(12) .7450(7) .092(19) Uani ? ? 1.00000 ? ? C1641 .6105(7) .8606(9) .7882(7) .15(3) Uani ? ? 1.00000 ? ? C1642 .6521(17) .867(2) .788(2) .16(3) Uiso ? ? .50000 ? ? C1643 .604(2) .818(2) .8155(17) .14(3) Uiso ? ? .50000 ? ? C1644 .5947(16) .915(3) .7978(18) .19(4) Uiso ? ? .50000 ? ? C1642' .631(2) .913(3) .786(2) .28(6) Uiso ? ? .50000 ? ? C1643' .6372(18) .818(3) .8086(16) .14(3) Uiso ? ? .50000 ? ? C1644' .5802(15) .868(2) .8108(15) .12(2) Uiso ? ? .50000 ? ? C165 .5737(8) .8804(12) .7142(9) .10(2) Uani ? ? 1.00000 ? ? C166 .5553(6) .8621(10) .6779(6) .065(14) Uani ? ? 1.00000 ? ? C16 .5512(9) .7093(12) .7006(6) .087(18) Uani ? ? 1.00000 ? ? O171 .4791(4) .7198(7) .6451(4) .068(10) Uani ? ? 1.00000 ? ? C171 .4784(6) .7109(9) .6821(5) .054(13) Uani ? ? 1.00000 ? ? C172 .4448(6) .7135(10) .6938(6) .059(13) Uani ? ? 1.00000 ? ? C173 .4459(9) .7001(12) .7303(7) .09(2) Uani ? ? 1.00000 ? ? C174 .4807(7) .6880(9) .7594(6) .069(15) Uani ? ? 1.00000 ? ? C1741 .4804(6) .6734(9) .8009(6) .11(2) Uani ? ? 1.00000 ? ? C1742 .4420(14) .678(2) .8092(15) .099(19) Uiso ? ? .50000 ? ? C1743 .5054(15) .716(2) .8271(14) .10(2) Uiso ? ? .50000 ? ? C1744 .4971(15) .614(2) .8092(16) .13(2) Uiso ? ? .50000 ? ? C1742' .4598(17) .721(2) .8159(18) .13(3) Uiso ? ? .50000 ? ? C1743' .5198(17) .656(3) .8216(18) .15(3) Uiso ? ? .50000 ? ? C1744' .4594(15) .626(2) .8018(16) .16(3) Uiso ? ? .50000 ? ? C175 .5131(7) .6898(11) .7466(6) .073(15) Uani ? ? 1.00000 ? ? C176 .5130(7) .7008(9) .7107(7) .062(14) Uani ? ? 1.00000 ? ? C17 .4056(7) .7246(11) .6663(6) .073(16) Uani ? ? 1.00000 ? ? O181 .4011(4) .6818(6) .5929(4) .061(9) Uani ? ? 1.00000 ? ? C181 .3828(6) .6549(11) .6138(6) .069(15) Uani ? ? 1.00000 ? ? C182 .3624(6) .6039(11) .6042(6) .066(14) Uani ? ? 1.00000 ? ? C183 .3427(6) .5787(10) .6272(6) .065(14) Uani ? ? 1.00000 ? ? C184 .3424(6) .5972(11) .6611(7) .080(17) Uani ? ? 1.00000 ? ? C1841 .3232(6) .5690(9) .6872(6) .12(3) Uani ? ? 1.00000 ? ? C1842 .2929(14) .604(2) .6976(16) .11(2) Uiso ? ? .50000 ? ? C1843 .3501(16) .554(2) .7219(15) .12(2) Uiso ? ? .50000 ? ? C1844 .3056(14) .515(2) .6693(15) .11(2) Uiso ? ? .50000 ? ? C1842' .2831(17) .576(2) .671(2) .18(4) Uiso ? ? .50000 ? ? C1843' .331(2) .598(2) .7253(16) .14(3) Uiso ? ? .50000 ? ? C1844' .3342(16) .511(3) .6913(17) .19(4) Uiso ? ? .50000 ? ? C185 .3620(7) .6439(13) .6725(7) .082(17) Uani ? ? 1.00000 ? ? C186 .3829(6) .6722(10) .6505(7) .065(14) Uani ? ? 1.00000 ? ? C18 .3625(6) .5779(10) .5666(6) .059(13) Uani ? ? 1.00000 ? ? O191 .4386(4) .5865(6) .5556(4) .060(9) Uani ? ? 1.00000 ? ? C191 .4283(6) .5372(10) .5656(5) .056(13) Uani ? ? 1.00000 ? ? C192 .4526(6) .4917(9) .5707(6) .058(13) Uani ? ? 1.00000 ? ? C193 .4437(8) .4438(12) .5829(7) .084(18) Uani ? ? 1.00000 ? ? C194 .4095(8) .4336(10) .5914(7) .089(18) Uani ? ? 1.00000 ? ? C1941 .3970(8) .3790(10) .6074(8) .16(3) Uani ? ? 1.00000 ? ? C1942 .4236(14) .330(2) .6010(16) .25(3) Uiso ? ? 1.00000 ? ? C1943 .4080(14) .375(2) .6516(13) .23(2) Uiso ? ? 1.00000 ? ? C1944 .3553(14) .3680(19) .5917(13) .23(3) Uiso ? ? 1.00000 ? ? C195 .3804(7) .4775(11) .5845(7) .075(16) Uani ? ? 1.00000 ? ? C196 .3909(6) .5280(10) .5715(6) .063(14) Uani ? ? 1.00000 ? ? C19 .4911(6) .4981(9) .5608(5) .052(12) Uani ? ? 1.00000 ? ? O211 .2966(4) .7425(6) .5208(4) .062(9) Uani ? ? 1.00000 ? ? C211 .2611(6) .7367(10) .5294(7) .066(15) Uani ? ? 1.00000 ? ? C212 .2604(7) .7374(10) .5680(7) .072(16) Uani ? ? 1.00000 ? ? C213 .2231(8) .7330(12) .5757(8) .09(2) Uani ? ? 1.00000 ? ? C214 .1909(6) .7293(12) .5481(8) .09(2) Uani ? ? 1.00000 ? ? C2141 .1511(8) .7172(13) .5573(7) .16(4) Uani ? ? 1.00000 ? ? C2142 .1572(13) .721(2) .5994(13) .22(2) Uiso ? ? 1.00000 ? ? C2143 .140(2) .667(3) .535(2) .43(6) Uiso ? ? 1.00000 ? ? C2144 .1279(15) .760(2) .5409(12) .26(3) Uiso ? ? 1.00000 ? ? C215 .1931(7) .7286(12) .5128(8) .079(17) Uani ? ? 1.00000 ? ? C216 .2276(6) .7306(11) .5024(6) .067(15) Uani ? ? 1.00000 ? ? C21 .2977(8) .7326(10) .6014(7) .078(17) Uani ? ? 1.00000 ? ? O221 .3177(4) .8346(6) .5774(4) .056(8) Uani ? ? 1.00000 ? ? C221 .3209(7) .8321(10) .6149(7) .068(15) Uani ? ? 1.00000 ? ? C222 .3350(6) .8742(10) .6396(8) .071(15) Uani ? ? 1.00000 ? ? C223 .3377(7) .8678(11) .6778(6) .068(15) Uani ? ? 1.00000 ? ? C224 .3243(7) .8226(10) .6893(7) .073(16) Uani ? ? 1.00000 ? ? C2241 .3274(7) .8171(10) .7331(7) .10(2) Uani ? ? 1.00000 ? ? C2242 .3685(12) .8127(17) .7535(12) .181(18) Uiso ? ? 1.00000 ? ? C2243 .3085(13) .8621(18) .7459(12) .19(2) Uiso ? ? 1.00000 ? ? C2244 .3106(13) .768(2) .7429(14) .26(3) Uiso ? ? 1.00000 ? ? C225 .3122(8) .7803(11) .6677(8) .081(8) Uiso ? ? 1.00000 ? ? C226 .3093(7) .7822(12) .6300(7) .086(18) Uani ? ? 1.00000 ? ? C22 .3522(7) .9183(11) .6236(7) .079(17) Uani ? ? 1.00000 ? ? O231 .3457(4) .9272(7) .5416(4) .068(10) Uani ? ? 1.00000 ? ? C231 .3222(6) .9610(9) .5566(6) .056(13) Uani ? ? 1.00000 ? ? C232 .2991(7) 1.0026(10) .5336(7) .069(15) Uani ? ? 1.00000 ? ? C233 .2746(7) 1.0331(10) .5492(7) .071(15) Uani ? ? 1.00000 ? ? C234 .2760(7) 1.0303(12) .5871(8) .09(2) Uani ? ? 1.00000 ? ? C2341 .2492(6) 1.0711(9) .6031(6) .11(2) Uani ? ? 1.00000 ? ? C2342 .221(2) 1.037(3) .6170(18) .23(5) Uiso ? ? .50000 ? ? C2343 .236(2) 1.112(2) .5745(16) .15(3) Uiso ? ? .50000 ? ? C2344 .2763(16) 1.103(2) .6395(15) .14(3) Uiso ? ? .50000 ? ? C2342' .2506(11) 1.0620(19) .6453(11) .067(13) Uiso ? ? .50000 ? ? C2343' .2610(18) 1.131(3) .601(2) .17(3) Uiso ? ? .50000 ? ? C2344' .2081(13) 1.064(2) .5805(12) .089(17) Uiso ? ? .50000 ? ? C235 .2986(7) .9899(12) .6124(8) .090(19) Uani ? ? 1.00000 ? ? C236 .3228(7) .9592(11) .5959(7) .076(16) Uani ? ? 1.00000 ? ? C23 .3004(7) 1.0090(10) .4937(6) .064(14) Uani ? ? 1.00000 ? ? O241 .3738(4) .9686(6) .4941(4) .066(9) Uani ? ? 1.00000 ? ? C241 .3689(7) 1.0213(9) .4941(7) .061(14) Uani ? ? 1.00000 ? ? C242 .3983(9) 1.0557(11) .4914(7) .088(19) Uani ? ? 1.00000 ? ? C243 .3924(8) 1.1129(10) .4919(7) .076(16) Uani ? ? 1.00000 ? ? C244 .3583(7) 1.1386(10) .4889(7) .078(16) Uani ? ? 1.00000 ? ? C2441 .3505(7) 1.1988(11) .4831(7) .12(2) Uani ? ? 1.00000 ? ? C2442 .3835(16) 1.230(3) .4815(16) .33(3) Uiso ? ? 1.00000 ? ? C2443 .331(2) 1.214(3) .5098(17) .38(3) Uiso ? ? 1.00000 ? ? C2444 .3222(16) 1.209(2) .4484(16) .36(4) Uiso ? ? 1.00000 ? ? C245 .3291(7) 1.1013(10) .4895(7) .072(16) Uani ? ? 1.00000 ? ? C246 .3346(6) 1.0453(9) .4921(7) .059(13) Uani ? ? 1.00000 ? ? C24 .4404(7) 1.0349(12) .4951(7) .080(17) Uani ? ? 1.00000 ? ? O251 .4388(4) .9291(7) .4548(4) .067(10) Uani ? ? 1.00000 ? ? C251 .4456(6) .9749(10) .4384(6) .058(13) Uani ? ? 1.00000 ? ? C252 .4540(6) .9754(10) .4035(7) .068(15) Uani ? ? 1.00000 ? ? C253 .4614(9) 1.0229(10) .3866(8) .09(2) Uani ? ? 1.00000 ? ? C254 .4671(9) 1.0719(12) .4055(8) .11(2) Uani ? ? 1.00000 ? ? C2541 .4789(10) 1.1241(13) .3845(9) .21(2) Uiso ? ? 1.00000 ? ? C2542 .4901(18) 1.170(2) .4116(15) .30(3) Uiso ? ? 1.00000 ? ? C2543 .5160(16) 1.115(2) .3723(16) .28(3) Uiso ? ? 1.00000 ? ? C2544 .4483(18) 1.142(2) .3472(17) .40(5) Uiso ? ? 1.00000 ? ? C255 .4589(9) 1.0753(11) .4403(9) .10(2) Uani ? ? 1.00000 ? ? C256 .4492(6) 1.0297(10) .4577(8) .072(16) Uani ? ? 1.00000 ? ? C25 .4490(8) .9196(10) .3803(9) .085(18) Uani ? ? 1.00000 ? ? O261 .3809(5) .8700(7) .3863(4) .071(10) Uani ? ? 1.00000 ? ? C261 .3845(8) .8901(10) .3548(6) .071(15) Uani ? ? 1.00000 ? ? C262 .3513(7) .8842(11) .3227(7) .074(7) Uiso ? ? 1.00000 ? ? C263 .3549(9) .9087(16) .2893(9) .13(3) Uani ? ? 1.00000 ? ? C264 .3855(8) .9353(11) .2837(7) .11(2) Uani ? ? 1.00000 ? ? C2641 .3894(8) .9554(11) .2444(7) .18(4) Uani ? ? 1.00000 ? ? C2642 .4083(11) 1.0127(16) .2473(11) .166(17) Uiso ? ? 1.00000 ? ? C2643 .4129(14) .918(2) .2310(13) .23(2) Uiso ? ? 1.00000 ? ? C2644 .3550(13) .9573(17) .2175(12) .21(2) Uiso ? ? 1.00000 ? ? C265 .4166(8) .9379(12) .3147(7) .091(19) Uani ? ? 1.00000 ? ? C266 .4162(7) .9172(11) .3477(7) .078(17) Uani ? ? 1.00000 ? ? C26 .3170(7) .8513(11) .3257(6) .068(15) Uani ? ? 1.00000 ? ? O271 .3594(4) .7717(7) .3763(4) .069(10) Uani ? ? 1.00000 ? ? C271 .3462(6) .7565(9) .3415(5) .056(13) Uani ? ? 1.00000 ? ? C272 .3560(6) .7065(10) .3300(6) .062(14) Uani ? ? 1.00000 ? ? C273 .3427(8) .6854(12) .2922(7) .087(18) Uani ? ? 1.00000 ? ? C274 .3192(7) .7232(10) .2650(7) .084(8) Uiso ? ? 1.00000 ? ? C2741 .3039(6) .7013(8) .2219(6) .12(2) Uani ? ? 1.00000 ? ? C2742 .3367(15) .705(2) .2047(16) .14(3) Uiso ? ? .50000 ? ? C2743 .2726(16) .740(2) .1980(16) .13(3) Uiso ? ? .50000 ? ? C2744 .294(2) .641(2) .226(2) .26(6) Uiso ? ? .50000 ? ? C2742' .3288(13) .655(2) .2151(15) .093(18) Uiso ? ? .50000 ? ? C2743' .3015(19) .747(3) .1924(17) .15(3) Uiso ? ? .50000 ? ? C2744' .2661(15) .680(2) .2185(15) .13(3) Uiso ? ? .50000 ? ? C275 .3113(7) .7775(13) .2787(7) .088(18) Uani ? ? 1.00000 ? ? C276 .3227(6) .7943(10) .3143(6) .061(13) Uani ? ? 1.00000 ? ? C27 .3823(7) .6686(10) .3557(7) .068(15) Uani ? ? 1.00000 ? ? O281 .3748(4) .6678(6) .4319(4) .059(8) Uani ? ? 1.00000 ? ? C281 .3592(7) .6262(11) .4090(6) .070(15) Uani ? ? 1.00000 ? ? C282 .3398(8) .5817(11) .4214(7) .081(17) Uani ? ? 1.00000 ? ? C283 .3266(7) .5372(11) .3999(8) .087(18) Uani ? ? 1.00000 ? ? C284 .3311(7) .5317(11) .3609(7) .090(19) Uani ? ? 1.00000 ? ? C2841 .3168(7) .4828(10) .3349(6) .11(2) Uani ? ? 1.00000 ? ? C2842 .2946(11) .5055(17) .2966(10) .169(17) Uiso ? ? 1.00000 ? ? C2843 .2887(12) .4476(16) .3482(12) .174(18) Uiso ? ? 1.00000 ? ? C2844 .3505(10) .4517(15) .3282(10) .154(15) Uiso ? ? 1.00000 ? ? C285 .3505(8) .5796(11) .3488(8) .082(17) Uani ? ? 1.00000 ? ? C286 .3652(7) .6238(12) .3719(7) .082(17) Uani ? ? 1.00000 ? ? C28 .3309(6) .5816(11) .4606(6) .067(15) Uani ? ? 1.00000 ? ? O291 .3061(4) .6940(7) .4686(4) .075(10) Uani ? ? 1.00000 ? ? C291 .2792(6) .6538(10) .4591(6) .066(14) Uani ? ? 1.00000 ? ? C292 .2396(7) .6702(10) .4554(7) .069(15) Uani ? ? 1.00000 ? ? C293 .2129(7) .6278(12) .4456(8) .090(18) Uani ? ? 1.00000 ? ? C294 .2249(8) .5687(12) .4432(8) .10(2) Uani ? ? 1.00000 ? ? C2941 .1943(9) .5270(13) .4363(9) .179(18) Uiso ? ? 1.00000 ? ? C2942 .2139(15) .473(2) .4417(15) .27(3) Uiso ? ? 1.00000 ? ? C2943 .1662(17) .540(3) .4003(16) .33(4) Uiso ? ? 1.00000 ? ? C2944 .1715(16) .535(2) .4687(16) .32(4) Uiso ? ? 1.00000 ? ? C295 .2602(7) .5576(11) .4478(8) .090(18) Uani ? ? 1.00000 ? ? C296 .2880(8) .5963(13) .4560(7) .10(2) Uani ? ? 1.00000 ? ? C29 .2294(6) .7248(11) .4640(8) .079(17) Uani ? ? 1.00000 ? ? O110 .5519(4) .5952(6) .5296(4) .067(9) Uani ? ? 1.00000 ? ? S110 .5856(4) .5635(6) .5261(4) .079(9) Uani ? ? .50000 ? ? S110' .5680(5) .5402(7) .5299(5) .101(11) Uani ? ? .50000 ? ? C1101 .613(2) .556(3) .551(2) .13(2) Uiso ? ? .50000 ? ? C1101' .5884(15) .502(2) .5557(14) .078(15) Uiso ? ? .50000 ? ? C1102 .5717(10) .5289(13) .4800(8) .12(2) Uani ? ? 1.00000 ? ? O120 .5994(5) .7504(9) .6146(5) .109(14) Uani ? ? 1.00000 ? ? S120 .6286(2) .7459(4) .6510(2) .112(6) Uani ? ? 1.00000 ? ? C1201 .6683(9) .7132(15) .6393(9) .12(2) Uani ? ? 1.00000 ? ? C1202 .6480(9) .8151(17) .6584(14) .16(3) Uani ? ? 1.00000 ? ? O130 .4826(5) .6004(8) .6329(5) .096(12) Uani ? ? 1.00000 ? ? S130 .4885(5) .5445(6) .6542(4) .090(10) Uani ? ? .50000 ? ? S130' .4929(5) .5726(8) .6703(5) .111(6) Uiso ? ? .50000 ? ? C1301 .4520(13) .5483(19) .6740(13) .176(18) Uiso ? ? 1.00000 ? ? C1302 .5254(18) .559(3) .6994(17) .25(3) Uiso ? ? 1.00000 ? ? O150 .2717(4) .8653(9) .4940(5) .096(12) Uani ? ? 1.00000 ? ? S150 .2388(2) .8977(5) .4968(3) .123(7) Uani ? ? 1.00000 ? ? C1501 .2287(9) .8845(14) .5402(9) .110(11) Uiso ? ? 1.00000 ? ? C1502 .2018(13) .8686(19) .4696(12) .167(16) Uiso ? ? 1.00000 ? ? O160 .2867(5) .7337(11) .3886(5) .134(16) Uani ? ? 1.00000 ? ? S160 .2513(4) .7126(6) .3625(4) .236(13) Uani ? ? 1.00000 ? ? C1601 .2543(12) .6428(14) .3498(11) .165(17) Uiso ? ? 1.00000 ? ? C1602 .235(2) .750(2) .3248(14) .31(4) Uiso ? ? 1.00000 ? ? O170 .3406(6) .9631(8) .4100(6) .111(15) Uani ? ? 1.00000 ? ? S170 .3220(3) 1.0012(5) .3807(4) .167(9) Uani ? ? 1.00000 ? ? C1701 .2954(17) 1.045(2) .3865(17) .26(6) Uani ? ? 1.00000 ? ? C1702 .3551(13) 1.047(2) .3741(17) .25(5) Uani ? ? 1.00000 ? ? N01 .5969(15) .446(2) .4114(14) .31(3) Uiso ? ? 1.00000 ? ? C011 .5722(13) .4804(17) .3884(9) .25(5) Uani ? ? 1.00000 ? ? C012 .5487(16) .513(2) .3672(15) .28(6) Uani ? ? 1.00000 ? ? N02 .4587(9) .7759(12) .3839(8) .142(11) Uiso ? ? 1.00000 ? ? C021 .4491(10) .7775(15) .3458(9) .144(14) Uiso ? ? 1.00000 ? ? C022 .4371(11) .7829(17) .3086(11) .155(15) Uiso ? ? 1.00000 ? ? N03 .3491(17) .706(2) .8473(15) .32(3) Uiso ? ? 1.00000 ? ? C031 .335(2) .756(2) .8462(15) .36(4) Uiso ? ? 1.00000 ? ? C032 .320(2) .813(2) .8419(17) .28(3) Uiso ? ? 1.00000 ? ? N04 .4645(12) .858(2) .7131(11) .23(2) Uiso ? ? 1.00000 ? ? C041 .4503(8) .8546(14) .6673(10) .15(3) Uani ? ? 1.00000 ? ? C042 .4404(8) .852(2) .6311(10) .16(3) Uani ? ? 1.00000 ? ? N05 .2424(12) .5959(18) .5417(13) .25(2) Uiso ? ? 1.00000 ? ? C051 .2525(12) .552(2) .5556(18) .31(4) Uiso ? ? 1.00000 ? ? C052 .2667(16) .503(2) .5726(18) .28(3) Uiso ? ? 1.00000 ? ? N06 .5874(9) .6068(15) .6275(8) .18(3) Uani ? ? 1.00000 ? ? C061 .6037(6) .5778(10) .6463(7) .090(18) Uani ? ? 1.00000 ? ? C062 .6201(17) .542(2) .6649(15) .32(8) Uani ? ? 1.00000 ? ? N07 .3889(10) .4382(15) .4794(10) .19(3) Uani ? ? 1.00000 ? ? C071 .3566(14) .399(2) .4623(15) .26(5) Uani ? ? 1.00000 ? ? C072 .3250(17) .367(4) .4508(17) .42(9) Uani ? ? 1.00000 ? ? N08 .682(3) .639(4) .761(3) .54(6) Uiso ? ? 1.00000 ? ? C081 .6846(10) .6668(14) .7493(10) .129(13) Uiso ? ? 1.00000 ? ? C082 .682(2) .717(3) .738(2) .32(4) Uiso ? ? 1.00000 ? ? N09 .2329(11) .8708(17) .6434(11) .197(16) Uiso ? ? 1.00000 ? ? C091 .199(2) .879(5) .654(2) .53(7) Uiso ? ? 1.00000 ? ? C092 .162(4) .886(8) .672(4) .82(14) Uiso ? ? 1.00000 ? ? N010 .3792(15) 1.101(2) .6012(14) .27(2) Uiso ? ? 1.00000 ? ? C0101 .413(3) 1.045(3) .610(2) .47(6) Uiso ? ? 1.00000 ? ? C0102 .4410(14) .977(2) .6000(14) .20(2) Uiso ? ? 1.00000 ? ? O01 .2366(9) .8986(14) .3801(9) .199(13) Uiso ? ? 1.00000 ? ? O02 .2486(18) .996(3) .2554(19) .44(4) Uiso ? ? 1.00000 ? ? H113 .46490 .44580 .41671 .08300 Uiso ? ? 1.00000 ? ? H1142a .47897 .27682 .47472 .13800 Uiso ? ? .50000 ? ? H1142b .44630 .32042 .46671 .13800 Uiso ? ? .50000 ? ? H1142c .47767 .32170 .50462 .13800 Uiso ? ? .50000 ? ? H1143a .50013 .30682 .41424 .13500 Uiso ? ? .50000 ? ? H1143b .50231 .36943 .40599 .13500 Uiso ? ? .50000 ? ? H1143c .46336 .34292 .40717 .13500 Uiso ? ? .50000 ? ? H1144a .54729 .30474 .48376 .11600 Uiso ? ? .50000 ? ? H1144b .53835 .34539 .51318 .11600 Uiso ? ? .50000 ? ? H1144c .55838 .36657 .48299 .11600 Uiso ? ? .50000 ? ? H1142'a .51604 .28285 .48101 .13800 Uiso ? ? .50000 ? ? H1142'b .48499 .30938 .49812 .13800 Uiso ? ? .50000 ? ? H1142'c .52693 .33107 .50963 .13800 Uiso ? ? .50000 ? ? H1143'a .46272 .29281 .42648 .19200 Uiso ? ? .50000 ? ? H1143'b .45151 .35151 .41047 .19200 Uiso ? ? .50000 ? ? H1143'c .43925 .33157 .44596 .19200 Uiso ? ? .50000 ? ? H1144'a .53116 .31953 .43216 .15000 Uiso ? ? .50000 ? ? H1144'b .54914 .37100 .45522 .15000 Uiso ? ? .50000 ? ? H1144'c .51847 .37831 .41722 .15000 Uiso ? ? .50000 ? ? H115 .50733 .40335 .52791 .07800 Uiso ? ? 1.00000 ? ? H11a .43195 .57423 .43455 .07200 Uiso ? ? 1.00000 ? ? H11b .42034 .52546 .40648 .07200 Uiso ? ? 1.00000 ? ? H123 .51261 .64761 .33184 .09300 Uiso ? ? 1.00000 ? ? H1242a .42086 .52837 .25144 .30600 Uiso ? ? 1.00000 ? ? H1242b .40755 .54237 .28749 .30600 Uiso ? ? 1.00000 ? ? H1242c .43823 .49689 .28877 .30600 Uiso ? ? 1.00000 ? ? H1243a .44225 .63423 .24497 .23300 Uiso ? ? 1.00000 ? ? H1243b .46989 .66302 .27911 .23300 Uiso ? ? 1.00000 ? ? H1243c .42802 .64968 .28027 .23300 Uiso ? ? 1.00000 ? ? H1244a .48782 .55322 .24823 .29000 Uiso ? ? 1.00000 ? ? H1244b .50637 .52494 .28654 .29000 Uiso ? ? 1.00000 ? ? H1244c .51614 .58593 .27984 .29000 Uiso ? ? 1.00000 ? ? H125 .43835 .53497 .34670 .08200 Uiso ? ? 1.00000 ? ? H12a .52416 .71395 .41740 .11600 Uiso ? ? 1.00000 ? ? H12b .54381 .71298 .38425 .11600 Uiso ? ? 1.00000 ? ? H133 .67237 .63595 .49806 .11500 Uiso ? ? 1.00000 ? ? H1342a .73090 .60815 .43560 .24500 Uiso ? ? 1.00000 ? ? H1342b .71693 .63052 .46955 .24500 Uiso ? ? 1.00000 ? ? H1342c .70727 .66242 .43156 .24500 Uiso ? ? 1.00000 ? ? H1343a .69932 .52347 .43866 .23000 Uiso ? ? 1.00000 ? ? H1343b .65650 .52335 .43978 .23000 Uiso ? ? 1.00000 ? ? H1343c .68761 .54675 .47363 .23000 Uiso ? ? 1.00000 ? ? H1344a .67862 .56891 .37785 .22700 Uiso ? ? 1.00000 ? ? H1344b .66029 .62712 .37648 .22700 Uiso ? ? 1.00000 ? ? H1344c .63645 .57509 .38049 .22700 Uiso ? ? 1.00000 ? ? H135 .60204 .64148 .39100 .12000 Uiso ? ? 1.00000 ? ? H13a .64999 .66259 .54964 .09000 Uiso ? ? 1.00000 ? ? H13b .60775 .68110 .54496 .09000 Uiso ? ? 1.00000 ? ? H143 .67295 .89000 .53363 .16400 Uiso ? ? 1.00000 ? ? H1442a .77167 .86463 .53188 .24400 Uiso ? ? 1.00000 ? ? H1442b .73171 .89260 .52526 .24400 Uiso ? ? 1.00000 ? ? H1442c .73624 .83868 .50390 .24400 Uiso ? ? 1.00000 ? ? H1443a .72902 .89370 .58861 .20900 Uiso ? ? 1.00000 ? ? H1443b .77158 .87464 .59820 .20900 Uiso ? ? 1.00000 ? ? H1443c .74188 .84256 .61424 .20900 Uiso ? ? 1.00000 ? ? H1444a .75661 .74895 .58377 .26800 Uiso ? ? 1.00000 ? ? H1444b .78815 .77918 .56933 .26800 Uiso ? ? 1.00000 ? ? H1444c .75503 .74885 .54103 .26800 Uiso ? ? 1.00000 ? ? H145 .69930 .73008 .54777 .09300 Uiso ? ? 1.00000 ? ? H14a .57387 .87967 .52265 .11100 Uiso ? ? 1.00000 ? ? H14b .60764 .91961 .52288 .11100 Uiso ? ? 1.00000 ? ? H153 .60494 .96424 .66991 .12700 Uiso ? ? 1.00000 ? ? H1542a .70149 .96347 .62727 .22200 Uiso ? ? .50000 ? ? H1542b .69954 .93769 .66554 .22200 Uiso ? ? .50000 ? ? H1542c .72085 .99322 .66479 .22200 Uiso ? ? .50000 ? ? H1543a .68821 1.01722 .70234 .19200 Uiso ? ? .50000 ? ? H1543b .66248 .96486 .69809 .19200 Uiso ? ? .50000 ? ? H1543c .64376 1.02301 .69277 .19200 Uiso ? ? .50000 ? ? H1544a .68142 1.07616 .64729 .17600 Uiso ? ? .50000 ? ? H1544b .63699 1.07084 .63631 .17600 Uiso ? ? .50000 ? ? H1544c .66034 1.05274 .60807 .17600 Uiso ? ? .50000 ? ? H1542'a .71324 .97489 .68677 .19200 Uiso ? ? .50000 ? ? H1542'b .69691 .93011 .65667 .19200 Uiso ? ? .50000 ? ? H1542'c .67819 .93961 .68996 .19200 Uiso ? ? .50000 ? ? H1543'a .66694 1.07205 .67738 .21600 Uiso ? ? .50000 ? ? H1543'b .63016 1.03901 .67801 .21600 Uiso ? ? .50000 ? ? H1543'c .63274 1.07020 .64172 .21600 Uiso ? ? .50000 ? ? H1544'a .70473 1.04274 .63410 .15500 Uiso ? ? .50000 ? ? H1544'b .66557 1.04497 .60416 .15500 Uiso ? ? .50000 ? ? H1544'c .69076 .99222 .60819 .15500 Uiso ? ? .50000 ? ? H155 .64474 .95684 .58128 .13800 Uiso ? ? 1.00000 ? ? H15a .51675 .88508 .62732 .10800 Uiso ? ? 1.00000 ? ? H15b .52937 .93623 .65298 .10800 Uiso ? ? 1.00000 ? ? H163 .59208 .76164 .75900 .11700 Uiso ? ? 1.00000 ? ? H1642a .67020 .88160 .80559 .17000 Uiso ? ? .50000 ? ? H1642b .65378 .89649 .76336 .17000 Uiso ? ? .50000 ? ? H1642c .66347 .83557 .77514 .17000 Uiso ? ? .50000 ? ? H1643a .61802 .83007 .83959 .19000 Uiso ? ? .50000 ? ? H1643b .61380 .78392 .80942 .19000 Uiso ? ? .50000 ? ? H1643c .57800 .81706 .81305 .19000 Uiso ? ? .50000 ? ? H1644a .61132 .92892 .81966 .22800 Uiso ? ? .50000 ? ? H1644b .57043 .91235 .79663 .22800 Uiso ? ? .50000 ? ? H1644c .59810 .94245 .77690 .22800 Uiso ? ? .50000 ? ? H1642'a .64337 .92790 .80696 .17000 Uiso ? ? .50000 ? ? H1642'b .61033 .94084 .77160 .17000 Uiso ? ? .50000 ? ? H1642'c .64709 .91095 .76718 .17000 Uiso ? ? .50000 ? ? H1643'a .65318 .83142 .83048 .20900 Uiso ? ? .50000 ? ? H1643'b .65899 .81319 .79168 .20900 Uiso ? ? .50000 ? ? H1643'c .62780 .78495 .80775 .20900 Uiso ? ? .50000 ? ? H1644'a .59366 .87857 .83620 .14800 Uiso ? ? .50000 ? ? H1644'b .56949 .83145 .81295 .14800 Uiso ? ? .50000 ? ? H1644'c .56186 .89234 .80002 .14800 Uiso ? ? .50000 ? ? H165 .57426 .91838 .71930 .13900 Uiso ? ? 1.00000 ? ? H16a .57072 .68728 .71696 .10500 Uiso ? ? 1.00000 ? ? H16b .54886 .69638 .67509 .10500 Uiso ? ? 1.00000 ? ? H173 .42065 .69961 .73817 .11900 Uiso ? ? 1.00000 ? ? H1742a .43907 .66672 .83266 .13300 Uiso ? ? .50000 ? ? H1742b .42088 .65174 .79074 .13300 Uiso ? ? .50000 ? ? H1742c .42946 .71295 .80239 .13300 Uiso ? ? .50000 ? ? H1743a .50207 .70667 .85256 .13700 Uiso ? ? .50000 ? ? H1743b .49302 .74973 .82012 .13700 Uiso ? ? .50000 ? ? H1743c .52842 .71122 .82506 .13700 Uiso ? ? .50000 ? ? H1744a .49657 .60461 .83462 .13900 Uiso ? ? .50000 ? ? H1744b .52197 .61338 .80659 .13900 Uiso ? ? .50000 ? ? H1744c .48094 .58905 .79240 .13900 Uiso ? ? .50000 ? ? H1742'a .45588 .70869 .83973 .14100 Uiso ? ? .50000 ? ? H1742'b .43303 .72206 .79875 .14100 Uiso ? ? .50000 ? ? H1742'c .47258 .74974 .81549 .14100 Uiso ? ? .50000 ? ? H1743'a .51928 .64082 .84583 .16700 Uiso ? ? .50000 ? ? H1743'b .53776 .68078 .82235 .16700 Uiso ? ? .50000 ? ? H1743'c .52579 .62174 .80748 .16700 Uiso ? ? .50000 ? ? H1744'a .45701 .62054 .82651 .19500 Uiso ? ? .50000 ? ? H1744'b .47086 .59671 .79290 .19500 Uiso ? ? .50000 ? ? H1744'c .43387 .63239 .78539 .19500 Uiso ? ? .50000 ? ? H175 .53664 .68179 .76466 .10100 Uiso ? ? 1.00000 ? ? H17a .41124 .74412 .64612 .08600 Uiso ? ? 1.00000 ? ? H17b .39085 .74533 .67872 .08600 Uiso ? ? 1.00000 ? ? H183 .32893 .54498 .61889 .09200 Uiso ? ? 1.00000 ? ? H1842a .28228 .58544 .71872 .13900 Uiso ? ? .50000 ? ? H1842b .27438 .61898 .68144 .13900 Uiso ? ? .50000 ? ? H1842c .30663 .63746 .71604 .13900 Uiso ? ? .50000 ? ? H1843a .33933 .53141 .73728 .16100 Uiso ? ? .50000 ? ? H1843b .36291 .58449 .73533 .16100 Uiso ? ? .50000 ? ? H1843c .37042 .53133 .71464 .16100 Uiso ? ? .50000 ? ? H1844a .28770 .49837 .68175 .14000 Uiso ? ? .50000 ? ? H1844b .32136 .49095 .66278 .14000 Uiso ? ? .50000 ? ? H1844c .28604 .52656 .64332 .14000 Uiso ? ? .50000 ? ? H1842'a .27059 .55900 .68862 .13900 Uiso ? ? .50000 ? ? H1842'b .27697 .55827 .64827 .13900 Uiso ? ? .50000 ? ? H1842'c .27826 .61375 .66976 .13900 Uiso ? ? .50000 ? ? H1843'a .31805 .57869 .74231 .16100 Uiso ? ? .50000 ? ? H1843'b .32202 .63491 .72332 .16100 Uiso ? ? .50000 ? ? H1843'c .35785 .59776 .73790 .16100 Uiso ? ? .50000 ? ? H1844'a .31803 .49335 .70796 .20600 Uiso ? ? .50000 ? ? H1844'b .35793 .50382 .70029 .20600 Uiso ? ? .50000 ? ? H1844'c .32230 .49376 .66684 .20600 Uiso ? ? .50000 ? ? H185 .36428 .66194 .69782 .09800 Uiso ? ? 1.00000 ? ? H18a .36985 .60411 .54917 .07700 Uiso ? ? 1.00000 ? ? H18b .33714 .56547 .55431 .07700 Uiso ? ? 1.00000 ? ? H193 .46153 .41363 .58472 .10800 Uiso ? ? 1.00000 ? ? H1942a .41511 .32864 .57321 .38900 Uiso ? ? 1.00000 ? ? H1942b .40893 .30184 .60971 .38900 Uiso ? ? 1.00000 ? ? H1942c .44375 .34062 .61183 .38900 Uiso ? ? 1.00000 ? ? H1943a .39280 .40692 .65907 .40900 Uiso ? ? 1.00000 ? ? H1943b .43244 .38121 .65962 .40900 Uiso ? ? 1.00000 ? ? H1943c .39725 .34327 .65771 .40900 Uiso ? ? 1.00000 ? ? H1944a .35019 .36989 .56197 .46600 Uiso ? ? 1.00000 ? ? H1944b .34044 .39703 .59680 .46600 Uiso ? ? 1.00000 ? ? H1944c .34883 .33418 .59680 .46600 Uiso ? ? 1.00000 ? ? H195 .35612 .47581 .58833 .09800 Uiso ? ? 1.00000 ? ? H19a .50077 .53558 .56599 .06900 Uiso ? ? 1.00000 ? ? H19b .51026 .47419 .57648 .06900 Uiso ? ? 1.00000 ? ? H213 .22235 .73353 .60250 .11700 Uiso ? ? 1.00000 ? ? H2142a .13008 .71381 .60551 .27600 Uiso ? ? 1.00000 ? ? H2142b .15933 .76134 .60691 .27600 Uiso ? ? 1.00000 ? ? H2142c .17355 .70070 .61265 .27600 Uiso ? ? 1.00000 ? ? H2143a .11449 .65618 .53616 .84000 Uiso ? ? 1.00000 ? ? H2143b .15725 .63857 .54391 .84000 Uiso ? ? 1.00000 ? ? H2143c .13884 .67425 .50879 .84000 Uiso ? ? 1.00000 ? ? H2144a .10013 .75643 .54254 .33800 Uiso ? ? 1.00000 ? ? H2144b .12437 .76034 .51310 .33800 Uiso ? ? 1.00000 ? ? H2144c .13546 .79543 .54972 .33800 Uiso ? ? 1.00000 ? ? H215 .16964 .72615 .49149 .10500 Uiso ? ? 1.00000 ? ? H21a .29530 .70207 .61688 .10300 Uiso ? ? 1.00000 ? ? H21b .31885 .72875 .59139 .10300 Uiso ? ? 1.00000 ? ? H223 .35045 .89717 .69541 .08200 Uiso ? ? 1.00000 ? ? H2242a .37354 .80423 .77850 .40400 Uiso ? ? 1.00000 ? ? H2242b .38277 .84396 .74872 .40400 Uiso ? ? 1.00000 ? ? H2242c .38197 .78065 .74201 .40400 Uiso ? ? 1.00000 ? ? H2243a .31020 .85450 .77175 .31600 Uiso ? ? 1.00000 ? ? H2243b .28242 .86041 .73192 .31600 Uiso ? ? 1.00000 ? ? H2243c .32081 .89299 .74205 .31600 Uiso ? ? 1.00000 ? ? H2244a .31622 .76278 .77098 .43700 Uiso ? ? 1.00000 ? ? H2244b .32425 .73164 .73674 .43700 Uiso ? ? 1.00000 ? ? H2244c .28511 .76100 .73291 .43700 Uiso ? ? 1.00000 ? ? H225 .30335 .74676 .67787 .10500 Uiso ? ? 1.00000 ? ? H22a .36647 .94043 .64347 .09400 Uiso ? ? 1.00000 ? ? H22b .36892 .90307 .60973 .09400 Uiso ? ? 1.00000 ? ? H233 .25565 1.05618 .53284 .07900 Uiso ? ? 1.00000 ? ? H2342a .20412 1.06794 .62516 .32900 Uiso ? ? .50000 ? ? H2342b .22759 1.01346 .63074 .32900 Uiso ? ? .50000 ? ? H2342c .20091 1.02775 .59150 .32900 Uiso ? ? .50000 ? ? H2343a .22173 1.13904 .58339 .19200 Uiso ? ? .50000 ? ? H2343b .22115 1.09479 .55261 .19200 Uiso ? ? .50000 ? ? H2343c .25779 1.12996 .56819 .19200 Uiso ? ? .50000 ? ? H2344a .26169 1.12811 .64803 .16300 Uiso ? ? .50000 ? ? H2344b .29757 1.11838 .63265 .16300 Uiso ? ? .50000 ? ? H2344c .28556 1.07439 .65828 .16300 Uiso ? ? .50000 ? ? H2342'a .23337 1.08534 .65218 .08100 Uiso ? ? .50000 ? ? H2342'b .27530 1.06388 .66030 .08100 Uiso ? ? .50000 ? ? H2342'c .24124 1.02336 .64642 .08100 Uiso ? ? .50000 ? ? H2343'a .25001 1.15471 .61676 .18000 Uiso ? ? .50000 ? ? H2343'b .26672 1.14475 .58219 .18000 Uiso ? ? .50000 ? ? H2343'c .29146 1.13210 .62259 .18000 Uiso ? ? .50000 ? ? H2344'a .19209 1.09247 .58990 .13200 Uiso ? ? .50000 ? ? H2344'b .19853 1.03231 .57826 .13200 Uiso ? ? .50000 ? ? H2344'c .20629 1.08136 .55394 .13200 Uiso ? ? .50000 ? ? H235 .29924 .99067 .63847 .11200 Uiso ? ? 1.00000 ? ? H23a .27575 1.02360 .47859 .07300 Uiso ? ? 1.00000 ? ? H23b .30186 .97185 .48217 .07300 Uiso ? ? 1.00000 ? ? H243 .41619 1.13574 .49352 .09300 Uiso ? ? 1.00000 ? ? H2442a .37694 1.26836 .48110 .32200 Uiso ? ? 1.00000 ? ? H2442b .39373 1.21835 .46413 .32200 Uiso ? ? 1.00000 ? ? H2442c .40187 1.22497 .50758 .32200 Uiso ? ? 1.00000 ? ? H2443a .31750 1.24811 .50794 .70800 Uiso ? ? 1.00000 ? ? H2443b .33751 1.20114 .53457 .70800 Uiso ? ? 1.00000 ? ? H2443c .30180 1.18823 .50180 .70800 Uiso ? ? 1.00000 ? ? H2444a .31877 1.24720 .44559 .42200 Uiso ? ? 1.00000 ? ? H2444b .30088 1.18915 .44690 .42200 Uiso ? ? 1.00000 ? ? H2444c .33540 1.19656 .42912 .42200 Uiso ? ? 1.00000 ? ? H245 .30260 1.11511 .48747 .09500 Uiso ? ? 1.00000 ? ? H24a .45979 1.05810 .51133 .09300 Uiso ? ? 1.00000 ? ? H24b .44337 .99853 .50769 .09300 Uiso ? ? 1.00000 ? ? H253 .46402 1.01574 .36067 .11700 Uiso ? ? 1.00000 ? ? H2542a .49548 1.20080 .39957 .32400 Uiso ? ? 1.00000 ? ? H2542b .51022 1.15844 .43178 .32400 Uiso ? ? 1.00000 ? ? H2542c .46758 1.17712 .42173 .32400 Uiso ? ? 1.00000 ? ? H2543a .53447 1.09951 .39025 .55400 Uiso ? ? 1.00000 ? ? H2543b .52333 1.14991 .36355 .55400 Uiso ? ? 1.00000 ? ? H2543c .50920 1.09127 .34948 .55400 Uiso ? ? 1.00000 ? ? H2544a .44162 1.11128 .33136 .59900 Uiso ? ? 1.00000 ? ? H2544b .45857 1.17055 .33563 .59900 Uiso ? ? 1.00000 ? ? H2544c .42591 1.15515 .35450 .59900 Uiso ? ? 1.00000 ? ? H255 .45928 1.11140 .45324 .13400 Uiso ? ? 1.00000 ? ? H25a .47182 .91134 .37231 .09400 Uiso ? ? 1.00000 ? ? H25b .44672 .88894 .39779 .09400 Uiso ? ? 1.00000 ? ? H263 .33535 .90107 .26756 .14900 Uiso ? ? 1.00000 ? ? H2642a .41003 1.01840 .22311 .26300 Uiso ? ? 1.00000 ? ? H2642b .43372 1.00062 .26293 .26300 Uiso ? ? 1.00000 ? ? H2642c .39552 1.03282 .25843 .26300 Uiso ? ? 1.00000 ? ? H2643a .41465 .93065 .20661 .35400 Uiso ? ? 1.00000 ? ? H2643b .38931 .88578 .21862 .35400 Uiso ? ? 1.00000 ? ? H2643c .42928 .90003 .24478 .35400 Uiso ? ? 1.00000 ? ? H2644a .36029 .96371 .19257 .31100 Uiso ? ? 1.00000 ? ? H2644b .33566 .97178 .22135 .31100 Uiso ? ? 1.00000 ? ? H2644c .34753 .91284 .21212 .31100 Uiso ? ? 1.00000 ? ? H265 .43829 .96167 .31365 .11700 Uiso ? ? 1.00000 ? ? H26a .31362 .85365 .35160 .08100 Uiso ? ? 1.00000 ? ? H26b .29364 .86640 .30970 .08100 Uiso ? ? 1.00000 ? ? H273 .34837 .65019 .28687 .13900 Uiso ? ? 1.00000 ? ? H2742a .32920 .69042 .17931 .18100 Uiso ? ? .50000 ? ? H2742b .35685 .67890 .21854 .18100 Uiso ? ? .50000 ? ? H2742c .34716 .73925 .20526 .18100 Uiso ? ? .50000 ? ? H2743a .26666 .72769 .17142 .15400 Uiso ? ? .50000 ? ? H2743b .28270 .77740 .19739 .15400 Uiso ? ? .50000 ? ? H2743c .25046 .74087 .20590 .15400 Uiso ? ? .50000 ? ? H2744a .27945 .62833 .19933 .21400 Uiso ? ? .50000 ? ? H2744b .26967 .64211 .23722 .21400 Uiso ? ? .50000 ? ? H2744c .31003 .61951 .23722 .21400 Uiso ? ? .50000 ? ? H2742'a .31797 .63930 .19273 .11200 Uiso ? ? .50000 ? ? H2742'b .31898 .62391 .23411 .11200 Uiso ? ? .50000 ? ? H2742'c .35246 .65741 .22535 .11200 Uiso ? ? .50000 ? ? H2743'a .29462 .73400 .16828 .20000 Uiso ? ? .50000 ? ? H2743'b .33095 .75906 .19545 .20000 Uiso ? ? .50000 ? ? H2743'c .29042 .77839 .19753 .20000 Uiso ? ? .50000 ? ? H2744'a .25572 .67609 .19122 .15400 Uiso ? ? .50000 ? ? H2744'b .25179 .71738 .22243 .15400 Uiso ? ? .50000 ? ? H2744'c .26431 .65692 .23296 .15400 Uiso ? ? .50000 ? ? H275 .29613 .80857 .26339 .14500 Uiso ? ? 1.00000 ? ? H27a .40034 .65333 .34362 .07900 Uiso ? ? 1.00000 ? ? H27b .39822 .69017 .37771 .07900 Uiso ? ? 1.00000 ? ? H283 .31297 .50648 .40681 .11600 Uiso ? ? 1.00000 ? ? H2842a .28285 .47820 .27929 .34600 Uiso ? ? 1.00000 ? ? H2842b .31156 .52718 .28510 .34600 Uiso ? ? 1.00000 ? ? H2842c .27418 .53194 .29868 .34600 Uiso ? ? 1.00000 ? ? H2843a .28256 .41476 .33702 .23400 Uiso ? ? 1.00000 ? ? H2843b .26770 .46975 .34986 .23400 Uiso ? ? 1.00000 ? ? H2843c .29997 .43696 .37749 .23400 Uiso ? ? 1.00000 ? ? H2844a .34175 .41684 .31350 .22600 Uiso ? ? 1.00000 ? ? H2844b .36932 .43682 .35092 .22600 Uiso ? ? 1.00000 ? ? H2844c .36401 .47192 .31451 .22600 Uiso ? ? 1.00000 ? ? H285 .35532 .57841 .32333 .12200 Uiso ? ? 1.00000 ? ? H28a .33774 .54643 .47315 .09300 Uiso ? ? 1.00000 ? ? H28b .34885 .60844 .47749 .09300 Uiso ? ? 1.00000 ? ? H293 .18421 .63475 .44131 .11300 Uiso ? ? 1.00000 ? ? H2942a .18938 .44791 .43920 .34600 Uiso ? ? 1.00000 ? ? H2942b .22385 .47595 .46722 .34600 Uiso ? ? 1.00000 ? ? H2942c .22232 .47372 .42452 .34600 Uiso ? ? 1.00000 ? ? H2943a .13703 .52007 .39910 .43300 Uiso ? ? 1.00000 ? ? H2943b .16769 .54910 .38268 .43300 Uiso ? ? 1.00000 ? ? H2943c .14799 .58113 .40935 .43300 Uiso ? ? 1.00000 ? ? H2944a .14746 .51106 .46828 .60500 Uiso ? ? 1.00000 ? ? H2944b .15764 .57339 .46906 .60500 Uiso ? ? 1.00000 ? ? H2944c .18604 .53201 .49397 .60500 Uiso ? ? 1.00000 ? ? H295 .27142 .51843 .44695 .11900 Uiso ? ? 1.00000 ? ? H29a .24801 .74954 .45848 .09400 Uiso ? ? 1.00000 ? ? H29b .20480 .73376 .44728 .09400 Uiso ? ? 1.00000 ? ? H1101a .63543 .57033 .55327 .22900 Uiso ? ? .50000 ? ? H1101b .61753 .51234 .55477 .22900 Uiso ? ? .50000 ? ? H1101c .60613 .56096 .57731 .22900 Uiso ? ? .50000 ? ? H1101'a .61469 .50416 .55997 .22900 Uiso ? ? .50000 ? ? H1101'b .58028 .46372 .54809 .09900 Uiso ? ? .50000 ? ? H1101'c .58179 .50585 .58036 .09900 Uiso ? ? .50000 ? ? H1102a .55560 .49747 .48048 .14700 Uiso ? ? .50000 ? ? H1102b .59391 .51644 .47234 .14700 Uiso ? ? .50000 ? ? H1102c .55771 .55360 .46066 .14700 Uiso ? ? .50000 ? ? H1102'a .59291 .54823 .47526 .14700 Uiso ? ? .50000 ? ? H1102'b .54867 .54116 .46184 .14700 Uiso ? ? .50000 ? ? H1102'c .57467 .49015 .47516 .14700 Uiso ? ? .50000 ? ? H1201a .66248 .67356 .63570 .20300 Uiso ? ? 1.00000 ? ? H1201b .69049 .71649 .65943 .20300 Uiso ? ? 1.00000 ? ? H1201c .67206 .72735 .61694 .20300 Uiso ? ? 1.00000 ? ? H1202a .63431 .83949 .66188 .30000 Uiso ? ? 1.00000 ? ? H1202b .65597 .82264 .63196 .30000 Uiso ? ? 1.00000 ? ? H1202c .67440 .81176 .67445 .30000 Uiso ? ? 1.00000 ? ? H1301a .45409 .57327 .69173 .26400 Uiso ? ? .50000 ? ? H1301b .45103 .50993 .68527 .26400 Uiso ? ? .50000 ? ? H1301c .42856 .54980 .65430 .26400 Uiso ? ? .50000 ? ? H1301'a .45029 .50893 .66258 .26400 Uiso ? ? .50000 ? ? H1301'b .43105 .56668 .65945 .26400 Uiso ? ? .50000 ? ? H1301'c .44990 .54182 .69885 .26400 Uiso ? ? .50000 ? ? H1302a .51879 .58518 .71239 .52700 Uiso ? ? .50000 ? ? H1302b .54954 .56714 .69176 .52700 Uiso ? ? .50000 ? ? H1302c .53110 .52371 .71293 .52700 Uiso ? ? .50000 ? ? H1302'a .52210 .56009 .72260 .12800 Uiso ? ? .50000 ? ? H1302'b .54690 .58047 .69624 .12800 Uiso ? ? .50000 ? ? H1302'c .53344 .51943 .69450 .12800 Uiso ? ? .50000 ? ? H1501a .23071 .91984 .55656 .16900 Uiso ? ? 1.00000 ? ? H1501b .24931 .86204 .55650 .16900 Uiso ? ? 1.00000 ? ? H1501c .20554 .86963 .53928 .16900 Uiso ? ? 1.00000 ? ? H1502a .17947 .89125 .45646 .22400 Uiso ? ? 1.00000 ? ? H1502b .18686 .84381 .48590 .22400 Uiso ? ? 1.00000 ? ? H1502c .20542 .84181 .45201 .22400 Uiso ? ? 1.00000 ? ? H1601a .27697 .64081 .33929 .26300 Uiso ? ? 1.00000 ? ? H1601b .23275 .63384 .33113 .26300 Uiso ? ? 1.00000 ? ? H1601c .25858 .62123 .37108 .26300 Uiso ? ? 1.00000 ? ? H1602a .25220 .74523 .30803 .64000 Uiso ? ? 1.00000 ? ? H1602b .23567 .78856 .33090 .64000 Uiso ? ? 1.00000 ? ? H1602c .21034 .73955 .31173 .64000 Uiso ? ? 1.00000 ? ? H1701a .31037 1.06710 .40958 .54000 Uiso ? ? 1.00000 ? ? H1701b .27412 1.03224 .39177 .54000 Uiso ? ? 1.00000 ? ? H1701c .29139 1.07102 .36660 .54000 Uiso ? ? 1.00000 ? ? H1702a .36627 1.06574 .39738 .66800 Uiso ? ? 1.00000 ? ? H1702b .34285 1.07412 .35593 .66800 Uiso ? ? 1.00000 ? ? H1702c .37436 1.02888 .36559 .66800 Uiso ? ? 1.00000 ? ? 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 Eu1 .0448(6) .0545(7) .0452(6) .0034(6) .0061(5) -.0022(6) Eu2 .0387(6) .0575(7) .0504(7) .0002(6) .0004(5) -.0027(6) Eu3 .0472(6) .0551(7) .0437(6) .0024(6) .0074(5) .0046(6) Eu4 .0393(6) .0525(7) .0561(7) .0026(6) -.0011(5) .0075(6) Eu5 .0425(6) .0638(8) .0482(6) .0063(6) .0092(5) .0064(6) Eu6 .0459(6) .0639(8) .0459(6) -.0026(6) .0011(5) .0004(6) Eu7 .0510(6) .0572(7) .0500(7) .0054(6) .0078(5) .0095(6) O1 .057(9) .064(10) .048(9) .024(8) .011(7) .015(8) O2 .043(8) .097(12) .033(8) -.001(8) .003(6) -.025(8) O3 .051(9) .065(10) .044(8) -.008(7) .006(7) -.007(7) O4 .029(7) .046(8) .046(8) .007(6) .000(6) .010(7) O5 .049(8) .051(9) .048(9) -.001(7) .011(7) -.007(7) O6 .048(8) .062(10) .042(8) .001(7) -.003(7) .013(7) O7 .059(9) .063(10) .053(9) -.007(8) .018(7) .000(8) O8 .035(8) .079(11) .048(9) -.010(7) -.004(6) .000(8) O9 .041(8) .065(10) .061(10) .009(7) -.007(7) .016(8) O10 .083(12) .068(11) .053(10) .012(9) -.007(8) -.001(8) O11 .055(11) .069(13) .17(2) -.002(9) -.012(11) .045(13) O111 .072(10) .060(10) .050(9) -.004(8) .012(8) -.013(8) C111 .070(15) .050(14) .040(12) -.018(12) .014(11) -.020(11) C112 .056(15) .048(15) .10(2) .004(12) .010(14) .021(14) C113 .094(19) .051(15) .047(14) .006(13) -.014(13) -.006(12) C114 .089(19) .033(14) .10(2) -.006(13) .015(16) -.017(13) C1141 .15(3) .10(2) .08(2) -.04(2) .03(2) -.005(18) C115 .091(18) .037(13) .054(14) .011(12) .013(13) .004(11) C116 .064(15) .060(15) .050(14) -.003(12) .014(11) .004(12) C11 .050(13) .069(16) .052(14) -.011(12) .019(11) -.007(12) O121 .061(10) .108(14) .059(10) .003(10) .025(8) -.014(10) C121 .045(13) .10(2) .034(12) .040(13) -.004(10) -.004(12) C122 .035(12) .11(2) .047(13) .011(13) .003(10) .006(14) C124 .10(2) .09(2) .048(15) .030(17) .027(14) -.003(14) C1241 .13(3) .13(3) .06(2) .02(2) .012(18) -.008(19) C125 .080(17) .069(17) .052(15) .012(14) .016(13) -.002(13) C126 .069(16) .080(18) .041(13) .007(14) .013(11) -.004(12) C12 .09(2) .068(17) .062(16) -.003(15) .013(14) .007(14) O131 .053(9) .077(11) .048(9) .015(8) .007(7) -.010(8) C131 .043(12) .09(2) .046(13) .002(12) .015(10) -.011(13) C132 .081(18) .10(2) .053(15) .021(16) .032(13) -.013(15) C133 .069(18) .17(3) .055(17) -.02(2) .011(14) -.027(19) C134 .036(14) .13(3) .11(2) .000(15) .022(14) -.02(2) C1341 .11(3) .13(3) .12(3) -.01(2) .04(2) -.06(2) C135 .070(18) .12(3) .073(19) .003(17) .009(15) -.013(18) C136 .049(13) .10(2) .047(13) .032(13) .013(11) .009(13) C13 .061(16) .13(3) .054(15) .035(16) .022(12) .009(16) O141 .028(7) .063(10) .066(10) .006(7) -.002(7) .011(8) C141 .061(15) .070(17) .056(15) -.001(13) .007(12) .009(13) C142 .053(14) .065(17) .085(18) -.007(12) .004(13) .004(14) C143 .10(3) .12(3) .19(4) -.01(2) .07(3) .04(3) C144 .052(16) .10(2) .12(2) -.018(15) .015(15) -.020(19) C1441 .07(2) .12(3) .15(3) -.021(18) .03(2) -.01(2) C145 .038(13) .09(2) .09(2) -.016(13) .020(13) -.009(16) C146 .055(14) .046(14) .081(17) -.001(11) .022(13) .018(13) C14 .063(17) .10(2) .09(2) -.009(16) -.013(14) .019(17) O151 .052(9) .043(9) .093(12) -.012(7) .011(8) -.014(9) C151 .075(18) .065(18) .12(2) .025(14) .042(17) .026(16) C152 .047(14) .074(18) .090(19) -.005(12) .029(13) -.017(14) C153 .10(2) .11(3) .09(2) -.03(2) -.041(17) -.03(2) C154 .08(2) .10(2) .14(3) -.043(18) .04(2) -.06(2) C1541 .13(3) .18(4) .17(4) -.03(3) .05(3) -.01(3) C155 .07(2) .08(2) .21(4) .013(16) -.01(2) -.07(2) C156 .069(17) .043(15) .13(3) .008(13) .001(17) .004(16) C15 .064(17) .10(2) .12(3) -.026(16) -.002(16) -.05(2) O161 .054(9) .074(11) .046(9) -.002(8) .007(7) -.005(8) C161 .036(12) .11(2) .071(17) -.007(13) .019(12) -.017(16) C162 .071(17) .13(3) .044(14) .022(17) -.013(12) -.012(15) C163 .059(16) .12(2) .055(16) .014(16) -.005(12) -.035(16) C164 .09(2) .13(3) .047(15) -.008(18) -.006(14) -.026(16) C1641 .14(3) .14(3) .14(3) -.03(3) -.02(3) -.07(3) C165 .08(2) .08(2) .15(3) -.018(17) .03(2) -.06(2) C166 .057(15) .070(17) .054(15) .013(13) -.008(11) .002(13) C16 .13(2) .09(2) .035(13) .021(18) .001(14) .004(14) O171 .074(11) .082(12) .040(9) -.025(9) -.002(8) .002(8) C171 .075(15) .058(15) .027(11) -.016(12) .008(10) .003(10) C172 .057(14) .064(16) .054(14) -.000(12) .009(11) -.006(12) C173 .14(3) .09(2) .057(17) .01(2) .038(17) -.014(16) C174 .11(2) .059(16) .037(13) .019(15) .016(13) .007(12) C1741 .11(3) .13(3) .08(2) .00(2) -.021(18) .03(2) C175 .10(2) .073(18) .037(13) .019(15) -.007(12) .013(12) C176 .068(16) .044(14) .074(17) .009(12) .015(13) -.001(12) C17 .075(17) .11(2) .038(13) -.005(15) .024(12) .010(14) O181 .054(9) .087(12) .046(9) -.010(8) .021(7) .000(8) C181 .054(14) .11(2) .040(13) -.006(14) -.000(11) .008(13) C182 .037(12) .09(2) .060(15) .010(12) -.002(11) -.007(14) C183 .052(14) .081(18) .057(15) -.005(13) .007(11) .010(13) C184 .058(16) .11(2) .075(18) -.013(15) .023(13) .030(16) C1841 .12(3) .13(3) .11(3) -.02(2) .01(2) -.03(2) C185 .061(16) .13(2) .060(16) .013(16) .022(13) .022(16) C186 .046(13) .075(18) .071(16) .001(12) .007(12) .006(14) C18 .038(12) .087(18) .039(12) -.016(12) -.012(10) .002(12) O191 .062(10) .045(9) .067(10) -.011(7) .010(8) .013(8) C191 .046(13) .085(18) .029(11) -.004(12) -.006(9) -.004(11) C192 .070(15) .055(15) .050(13) -.024(12) .016(12) .007(11) C193 .083(19) .12(2) .061(17) .024(17) .035(14) -.013(16) C194 .15(3) .049(16) .061(17) .020(17) .008(17) -.003(13) C1941 .19(4) .039(19) .22(5) -.02(2) -.03(3) .02(2) C195 .064(16) .075(18) .078(18) -.022(14) .002(13) -.011(15) C196 .064(15) .09(2) .027(11) .008(14) .001(10) .001(12) C19 .048(13) .066(15) .041(12) .007(11) .006(10) -.002(11) O211 .047(9) .061(10) .078(11) .002(8) .012(8) .007(9) C211 .059(15) .080(18) .063(16) -.007(13) .024(12) .017(14) C212 .063(16) .071(18) .088(19) .033(13) .030(14) .015(15) C213 .10(2) .10(2) .09(2) -.015(17) .066(18) -.026(17) C214 .033(13) .15(3) .10(2) -.025(15) .019(13) -.00(2) C2141 .14(3) .24(5) .14(3) .05(3) .10(3) .05(3) C215 .052(15) .10(2) .09(2) -.009(14) .027(14) .023(17) C216 .051(14) .09(2) .055(15) -.008(13) .003(11) .002(14) C21 .09(2) .059(17) .08(2) .005(14) .009(15) .006(14) O221 .060(9) .040(9) .068(10) -.007(7) .018(8) .006(7) C221 .078(17) .064(16) .069(16) .019(14) .033(14) .023(13) C222 .037(13) .056(16) .12(2) -.012(11) .019(13) .001(15) C223 .087(18) .09(2) .031(12) -.003(15) .024(12) -.013(13) C224 .075(17) .079(19) .064(16) .010(14) .015(13) .003(14) C2241 .14(3) .09(2) .08(2) -.01(2) .05(2) -.012(17) C226 .063(16) .12(2) .08(2) .024(16) .024(14) .037(18) C22 .067(17) .10(2) .066(17) -.000(15) -.000(13) -.019(15) O231 .062(10) .094(13) .054(10) -.000(9) .022(8) -.001(9) C231 .047(13) .047(14) .073(16) .011(11) .012(11) -.003(12) C232 .070(16) .064(17) .072(17) .011(13) .015(13) .025(14) C233 .064(16) .070(17) .071(17) .041(13) .005(13) -.005(14) C234 .070(18) .11(2) .12(2) .020(17) .048(17) -.03(2) C2341 .13(3) .10(2) .11(3) .06(2) .04(2) .01(2) C235 .059(16) .10(2) .11(2) .044(16) .016(15) -.017(18) C236 .073(17) .08(2) .078(18) -.008(15) .020(14) .021(15) C23 .071(16) .068(17) .057(15) .025(13) .023(12) .024(13) O241 .064(10) .062(11) .069(11) .018(8) .009(8) .021(8) C241 .087(17) .030(13) .071(16) -.000(12) .028(14) .010(11) C242 .14(3) .062(18) .070(18) .022(17) .042(18) .005(15) C243 .10(2) .065(18) .060(16) -.011(15) .016(15) -.006(14) C244 .09(2) .045(15) .086(19) .014(13) .002(15) -.001(13) C2441 .11(3) .09(2) .16(3) .00(2) .04(2) -.02(2) C245 .081(18) .061(17) .075(17) .006(14) .019(14) .016(14) C246 .052(14) .044(14) .083(17) .024(11) .020(12) .018(12) C24 .078(18) .10(2) .059(17) .003(16) .019(14) .007(15) O251 .047(9) .080(12) .077(11) -.010(8) .023(8) .018(9) C251 .047(13) .077(17) .052(14) -.005(12) .015(11) -.003(12) C252 .035(12) .070(17) .10(2) -.007(12) .011(12) .000(15) C253 .13(3) .049(16) .11(2) .004(16) .07(2) .010(16) C254 .15(3) .09(2) .11(2) .01(2) .07(2) .04(2) C255 .13(3) .07(2) .11(2) -.021(19) .06(2) .013(17) C256 .050(14) .063(17) .11(2) -.002(12) .034(14) .013(15) C25 .10(2) .044(15) .14(3) -.012(14) .08(2) .007(16) O261 .099(13) .083(12) .026(8) -.025(10) .008(8) .001(8) C261 .10(2) .058(16) .054(15) .018(14) .026(14) .028(13) C263 .09(2) .15(3) .14(3) .02(2) .02(2) .08(3) C264 .19(3) .059(19) .09(2) -.01(2) .05(2) .025(16) C2641 .15(4) .24(5) .13(3) -.06(4) .00(3) .05(3) C265 .12(2) .09(2) .063(17) -.042(18) .018(16) .010(16) C266 .085(18) .09(2) .057(16) -.013(16) .023(14) .025(15) C26 .070(16) .09(2) .036(13) .028(14) -.003(11) .008(13) O271 .059(10) .088(13) .060(10) -.005(9) .013(8) -.007(9) C271 .071(15) .060(15) .032(12) -.014(12) .006(11) -.013(11) C272 .056(14) .092(19) .029(11) -.002(13) -.004(10) .005(12) C273 .09(2) .09(2) .067(17) .016(16) -.011(15) -.024(15) C2741 .15(3) .09(2) .08(2) -.00(2) -.01(2) .018(19) C275 .070(17) .12(2) .072(18) .010(16) .006(14) .028(17) C276 .058(14) .088(18) .033(12) .015(13) .006(10) -.000(12) C27 .062(15) .074(18) .066(16) -.020(13) .012(12) -.001(14) O281 .066(10) .047(9) .060(9) .004(8) .008(8) .002(8) C281 .074(17) .09(2) .034(13) -.005(15) -.003(11) .004(13) C282 .10(2) .073(19) .065(17) -.000(16) .015(15) .021(14) C283 .075(18) .08(2) .09(2) -.016(16) .003(15) -.021(17) C284 .08(2) .10(2) .08(2) -.012(17) .001(15) -.007(17) C2841 .15(3) .13(3) .07(2) -.06(2) .05(2) -.00(2) C285 .08(2) .07(2) .08(2) .008(15) .012(15) -.009(16) C286 .059(16) .10(2) .074(18) .020(15) -.015(13) -.008(16) C28 .057(15) .10(2) .042(13) -.015(14) -.000(11) .002(13) O291 .064(10) .091(13) .067(11) -.030(9) .012(8) -.004(10) C291 .050(13) .079(18) .059(15) -.040(13) -.006(11) .006(13) C292 .074(17) .063(17) .065(16) -.026(13) .006(13) .007(13) C293 .064(17) .10(2) .09(2) -.037(16) -.012(14) .007(17) C294 .09(2) .09(2) .12(2) -.062(18) .011(18) .00(2) C295 .074(19) .08(2) .11(2) -.032(15) .003(16) -.004(17) C296 .09(2) .12(3) .074(19) .031(19) .013(16) .066(18) C29 .046(14) .08(2) .12(2) -.017(13) .032(14) .012(17) O110 .070(11) .054(10) .066(10) .013(8) -.003(8) -.013(8) S110 .061(8) .078(10) .091(10) .013(7) .005(7) .007(8) S110' .098(12) .084(12) .119(14) .018(10) .022(10) .008(10) C1102 .16(3) .10(2) .09(2) .07(2) .03(2) -.022(19) O120 .071(12) .16(2) .070(12) .038(12) -.028(10) .023(13) S120 .064(5) .170(9) .090(6) .017(5) -.007(4) -.017(6) C1201 .08(2) .14(3) .11(3) .04(2) -.023(19) -.00(2) C1202 .07(2) .15(4) .25(5) -.00(2) .01(3) -.07(3) O130 .109(15) .094(14) .071(12) .025(12) -.001(10) .025(11) S130 .138(14) .069(10) .051(8) .012(9) .000(8) -.003(7) O150 .050(10) .159(19) .069(12) .046(11) -.002(8) -.008(12) S150 .058(5) .192(11) .116(7) .034(6) .015(5) .004(7) O160 .056(11) .28(3) .049(11) -.067(15) -.014(9) -.035(15) S160 .159(12) .257(17) .200(14) -.009(11) -.123(11) -.008(12) O170 .135(18) .098(16) .097(15) .042(14) .023(13) .033(12) S170 .138(9) .167(11) .175(11) .056(8) .002(8) .083(9) C1701 .29(7) .21(6) .27(6) .19(5) .05(5) .05(5) C1702 .12(4) .22(6) .35(8) -.03(4) -.07(4) .11(5) C011 .44(9) .21(5) .10(3) -.18(6) .05(4) -.04(3) C012 .30(7) .14(4) .38(9) -.00(5) .06(6) -.12(5) C041 .12(3) .08(2) .29(5) .03(2) .11(3) .02(3) C042 .048(18) .26(5) .17(4) -.00(2) .01(2) -.10(4) N06 .12(3) .26(4) .13(3) .02(3) .02(2) -.09(3) C061 .051(15) .09(2) .11(2) .043(15) -.011(14) .021(18) C062 .23(7) .46(11) .23(7) .03(7) -.03(5) -.18(7) N07 .19(3) .14(3) .19(4) .01(3) -.04(3) -.01(3) C071 .24(6) .21(6) .24(6) -.02(5) -.08(5) .10(5) C072 .24(7) .63(14) .29(8) -.22(8) -.15(6) .28(9) # 5. Molecular Geometry #---------------------- 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 #<< enter YES for value to be published Eu1 O1 . . 2.519(14) ? Eu1 O2 . . 2.405(16) ? Eu1 O4 . . 2.468(13) ? Eu1 O9 . . 2.498(13) ? Eu1 O111 . . 2.429(15) ? Eu1 O121 . . 2.175(17) ? Eu1 O131 . . 2.507(15) ? Eu1 O110 . . 2.452(14) ? Eu2 O1 . . 2.436(14) ? Eu2 O2 . . 2.478(12) ? Eu2 O5 . . 2.406(14) ? Eu2 O141 . . 2.423(15) ? Eu2 O151 . . 2.186(14) ? Eu2 O161 . . 2.336(15) ? Eu2 O120 . . 2.343(16) ? Eu3 O1 . . 2.439(15) ? Eu3 O4 . . 2.408(13) ? Eu3 O5 . . 2.471(14) ? Eu3 O171 . . 2.321(14) ? Eu3 O181 . . 2.176(15) ? Eu3 O191 . . 2.364(14) ? Eu3 O130 . . 2.255(18) ? Eu4 O2 . . 2.441(14) ? Eu4 O4 . . 2.426(13) ? Eu4 O5 . . 2.363(12) ? Eu4 O6 . . 2.361(13) ? Eu4 O7 . . 2.376(15) ? Eu4 O8 . . 2.366(13) ? Eu4 O11 . . 2.517(18) ? Eu5 O3 . . 2.603(14) ? Eu5 O7 . . 2.464(15) ? Eu5 O8 . . 2.549(15) ? Eu5 O10 . . 2.607(14) ? Eu5 O211 . . 2.451(15) ? Eu5 O221 . . 2.113(16) ? Eu5 O231 . . 2.481(17) ? Eu5 O150 . . 2.432(16) ? Eu6 O3 . . 2.390(14) ? Eu6 O6 . . 2.553(14) ? Eu6 O8 . . 2.405(13) ? Eu6 O271 . . 2.490(17) ? Eu6 O281 . . 2.263(15) ? Eu6 O291 . . 2.339(18) ? Eu6 O160 . . 2.291(15) ? Eu7 O3 . . 2.390(14) ? Eu7 O6 . . 2.422(14) ? Eu7 O7 . . 2.437(14) ? Eu7 O241 . . 2.388(16) ? Eu7 O251 . . 2.264(15) ? Eu7 O261 . . 2.444(15) ? Eu7 O170 . . 2.322(19) ? O111 C111 . . 1.35(3) ? C111 C112 . . 1.38(3) ? C111 C116 . . 1.36(3) ? C112 C113 . . 1.33(3) ? C112 C11 . . 1.57(3) ? C113 C114 . . 1.36(3) ? C113 H113 . . 1.01 ? C114 C1141 . . 1.59(3) ? C114 C115 . . 1.40(3) ? C1141 C1142 . . 1.57(6) ? C1141 C1143 . . 1.50(6) ? C1141 C1144 . . 1.58(5) ? C1141 C1142' . . 1.49(6) ? C1141 C1143' . . 1.53(6) ? C1141 C1144' . . 1.47(7) ? C1142 H1142a . . 1.00 ? C1142 H1142b . . .81 ? C1142 H1142c . . 1.04 ? C1143 H1143a . . 1.04 ? C1143 H1143b . . .81 ? C1143 H1143c . . 1.08 ? C1144 H1144a . . .90 ? C1144 H1144b . . 1.12 ? C1144 H1144c . . .99 ? C1142' H1142'a . . .96 ? C1142' H1142'b . . .82 ? C1142' H1142'c . . 1.01 ? C1143' H1143'a . . 1.03 ? C1143' H1143'b . . .95 ? C1143' H1143'c . . .90 ? C1144' H1144'a . . .94 ? C1144' H1144'b . . 1.0 ? C1144' H1144'c . . .92 ? C115 C116 . . 1.42(3) ? C115 H115 . . .99 ? C116 C19 . . 1.53(3) ? C11 C126 . . 1.54(3) ? C11 H11a . . .96 ? C11 H11b . . .98 ? O121 C121 . . 1.39(2) ? C121 C122 . . 1.47(3) ? C121 C126 . . 1.33(3) ? C122 C123 . . 1.32(3) ? C122 C12 . . 1.54(3) ? C123 C124 . . 1.37(3) ? C123 H123 . . .98 ? C124 C1241 . . 1.59(3) ? C124 C125 . . 1.33(4) ? C1241 C1242 . . 1.59(5) ? C1241 C1243 . . 1.60(5) ? C1241 C1244 . . 1.53(5) ? C1242 H1242a . . .97 ? C1242 H1242b . . .96 ? C1242 H1242c . . .94 ? C1243 H1243a . . .88 ? C1243 H1243b . . 1.03 ? C1243 H1243c . . .96 ? C1244 H1244a . . 1.00 ? C1244 H1244b . . .91 ? C1244 H1244c . . .95 ? C125 C126 . . 1.41(3) ? C125 H125 . . .98 ? C12 C136 . . 1.68(3) ? C12 H12a . . 1.03 ? C12 H12b . . .96 ? O131 C131 . . 1.34(3) ? C131 C132 . . 1.41(3) ? C131 C136 . . 1.25(3) ? C132 C133 . . 1.42(4) ? C132 C13 . . 1.51(3) ? C133 C134 . . 1.39(4) ? C133 H133 . . .95 ? C134 C1341 . . 1.57(4) ? C134 C135 . . 1.45(3) ? C1341 C1342 . . 1.46(5) ? C1341 C1343 . . 1.42(5) ? C1341 C1344 . . 1.47(5) ? C1342 H1342a . . .99 ? C1342 H1342b . . .92 ? C1342 H1342c . . .90 ? C1343 H1343a . . .98 ? C1343 H1343b . . 1.02 ? C1343 H1343c . . .89 ? C1344 H1344a . . .94 ? C1344 H1344b . . .96 ? C1344 H1344c . . 1.04 ? C135 C136 . . 1.40(4) ? C135 H135 . . .99 ? C13 C146 . . 1.50(4) ? C13 H13a . . .96 ? C13 H13b . . .95 ? O141 C141 . . 1.37(3) ? C141 C142 . . 1.34(3) ? C141 C146 . . 1.39(3) ? C142 C143 . . 1.33(4) ? C142 C14 . . 1.51(4) ? C143 C144 . . 1.46(4) ? C143 H143 . . 1.01 ? C144 C1441 . . 1.56(3) ? C144 C145 . . 1.34(4) ? C1441 C1442 . . 1.48(5) ? C1441 C1443 . . 1.41(5) ? C1441 C1444 . . 1.54(5) ? C1442 H1442a . . .89 ? C1442 H1442b . . .95 ? C1442 H1442c . . 1.00 ? C1443 H1443a . . 1.08 ? C1443 H1443b . . .97 ? C1443 H1443c . . .98 ? C1444 H1444a . . 1.01 ? C1444 H1444b . . .96 ? C1444 H1444c . . .92 ? C145 C146 . . 1.36(3) ? C145 H145 . . .95 ? C14 C156 . . 1.59(4) ? C14 H14a . . .95 ? C14 H14b . . .99 ? O151 C151 . . 1.34(3) ? C151 C152 . . 1.33(4) ? C151 C156 . . 1.47(4) ? C152 C153 . . 1.48(4) ? C152 C15 . . 1.36(4) ? C153 C154 . . 1.33(5) ? C153 H153 . . .98 ? C154 C1541 . . 1.53(3) ? C154 C155 . . 1.25(5) ? C1541 C1542 . . 1.52(6) ? C1541 C1543 . . 1.48(7) ? C1541 C1544 . . 1.44(6) ? C1541 C1542' . . 1.54(6) ? C1541 C1543' . . 1.45(7) ? C1541 C1544' . . 1.48(7) ? C1542 H1542a . . .91 ? C1542 H1542b . . .94 ? C1542 H1542c . . .97 ? C1543 H1543a . . .95 ? C1543 H1543b . . 1.03 ? C1543 H1543c . . .83 ? C1544 H1544a . . .89 ? C1544 H1544b . . 1.02 ? C1544 H1544c . . .91 ? C1542' H1542'a . . .94 ? C1542' H1542'b . . 1.09 ? C1542' H1542'c . . .87 ? C1543' H1543'a . . .99 ? C1543' H1543'b . . .96 ? C1543' H1543'c . . .89 ? C1544' H1544'a . . .95 ? C1544' H1544'b . . .95 ? C1544' H1544'c . . .96 ? C155 C156 . . 1.42(4) ? C155 H155 . . .95 ? C15 C166 . . 1.56(4) ? C15 H15a . . 1.01 ? C15 H15b . . 1.02 ? O161 C161 . . 1.39(3) ? C161 C162 . . 1.40(4) ? C161 C166 . . 1.44(4) ? C162 C163 . . 1.36(3) ? C162 C16 . . 1.49(4) ? C163 C164 . . 1.26(4) ? C163 H163 . . 1.03 ? C164 C1641 . . 1.65(3) ? C164 C165 . . 1.46(4) ? C1641 C1642 . . 1.51(7) ? C1641 C1643 . . 1.51(7) ? C1641 C1644 . . 1.51(7) ? C1641 C1642' . . 1.49(8) ? C1641 C1643' . . 1.47(6) ? C1641 C1644' . . 1.54(7) ? C1642 H1642a . . .87 ? C1642 H1642b . . 1.15 ? C1642 H1642c . . 1.03 ? C1643 H1643a . . .95 ? C1643 H1643b . . .95 ? C1643 H1643c . . .90 ? C1644 H1644a . . .93 ? C1644 H1644b . . .87 ? C1644 H1644c . . 1.05 ? C1642' H1642'a . . .87 ? C1642' H1642'b . . 1.03 ? C1642' H1642'c . . .99 ? C1643' H1643'a . . .92 ? C1643' H1643'b . . 1.12 ? C1643' H1643'c . . .87 ? C1644' H1644'a . . .97 ? C1644' H1644'b . . .98 ? C1644' H1644'c . . .90 ? C165 C166 . . 1.40(4) ? C165 H165 . . .94 ? C16 C176 . . 1.52(4) ? C16 H16a . . .96 ? C16 H16b . . .97 ? O171 C171 . . 1.38(3) ? C171 C172 . . 1.38(3) ? C171 C176 . . 1.43(3) ? C172 C173 . . 1.37(4) ? C172 C17 . . 1.53(3) ? C173 C174 . . 1.45(3) ? C173 H173 . . 1.02 ? C174 C1741 . . 1.56(3) ? C174 C175 . . 1.36(4) ? C1741 C1742 . . 1.49(6) ? C1741 C1743 . . 1.54(5) ? C1741 C1744 . . 1.55(6) ? C1741 C1742' . . 1.55(7) ? C1741 C1743' . . 1.49(6) ? C1741 C1744' . . 1.37(6) ? C1742 H1742a . . .93 ? C1742 H1742b . . 1.08 ? C1742 H1742c . . .97 ? C1743 H1743a . . 1.00 ? C1743 H1743b . . .93 ? C1743 H1743c . . .86 ? C1744 H1744a . . .96 ? C1744 H1744b . . .92 ? C1744 H1744c . . .95 ? C1742' H1742'a . . .97 ? C1742' H1742'b . . 1.01 ? C1742' H1742'c . . .84 ? C1743' H1743'a . . .96 ? C1743' H1743'b . . .88 ? C1743' H1743'c . . 1.03 ? C1744' H1744'a . . .94 ? C1744' H1744'b . . .93 ? C1744' H1744'c . . .97 ? C175 C176 . . 1.34(3) ? C175 H175 . . .95 ? C17 C186 . . 1.54(3) ? C17 H17a . . .94 ? C17 H17b . . .93 ? O181 C181 . . 1.30(3) ? C181 C182 . . 1.43(3) ? C181 C186 . . 1.41(3) ? C182 C183 . . 1.37(4) ? C182 C18 . . 1.52(3) ? C183 C184 . . 1.32(4) ? C183 H183 . . .96 ? C184 C1841 . . 1.48(4) ? C184 C185 . . 1.34(4) ? C1841 C1842 . . 1.51(6) ? C1841 C1843 . . 1.43(5) ? C1841 C1844 . . 1.52(5) ? C1841 C1842' . . 1.42(6) ? C1841 C1843' . . 1.52(6) ? C1841 C1844' . . 1.47(7) ? C1842 H1842a . . 1.05 ? C1842 H1842b . . .85 ? C1842 H1842c . . 1.09 ? C1843 H1843a . . .94 ? C1843 H1843b . . .94 ? C1843 H1843c . . 1.00 ? C1844 H1844a . . .97 ? C1844 H1844b . . .89 ? C1844 H1844c . . 1.06 ? C1842' H1842'a . . .96 ? C1842' H1842'b . . .92 ? C1842' H1842'c . . .93 ? C1843' H1843'a . . .98 ? C1843' H1843'b . . .95 ? C1843' H1843'c . . .97 ? C1844' H1844'a . . 1.03 ? C1844' H1844'b . . .85 ? C1844' H1844'c . . .98 ? C185 C186 . . 1.41(4) ? C185 H185 . . 1.01 ? C18 C196 . . 1.56(3) ? C18 H18a . . .98 ? C18 H18b . . .96 ? O191 C191 . . 1.33(3) ? C191 C192 . . 1.39(3) ? C191 C196 . . 1.44(3) ? C192 C193 . . 1.31(4) ? C192 C19 . . 1.53(3) ? C193 C194 . . 1.36(4) ? C193 H193 . . .96 ? C194 C1941 . . 1.56(4) ? C194 C195 . . 1.47(4) ? C1941 C1942 . . 1.57(6) ? C1941 C1943 . . 1.57(5) ? C1941 C1944 . . 1.49(5) ? C1942 H1942a . . .99 ? C1942 H1942b . . .97 ? C1942 H1942c . . .77 ? C1943 H1943a . . 1.02 ? C1943 H1943b . . .87 ? C1943 H1943c . . .91 ? C1944 H1944a . . 1.06 ? C1944 H1944b . . .93 ? C1944 H1944c . . .88 ? C195 C196 . . 1.40(4) ? C195 H195 . . .92 ? C19 H19a . . .97 ? C19 H19b . . .97 ? O211 C211 . . 1.39(3) ? C211 C212 . . 1.42(4) ? C211 C216 . . 1.36(3) ? C212 C213 . . 1.44(4) ? C212 C21 . . 1.57(3) ? C213 C214 . . 1.33(3) ? C213 H213 . . .99 ? C214 C2141 . . 1.58(4) ? C214 C215 . . 1.31(4) ? C2141 C2142 . . 1.51(5) ? C2141 C2143 . . 1.46(7) ? C2141 C2144 . . 1.36(6) ? C2142 H2142a . . 1.06 ? C2142 H2142b . . 1.02 ? C2142 H2142c . . .82 ? C2143 H2143a . . .95 ? C2143 H2143b . . .93 ? C2143 H2143c . . .98 ? C2144 H2144a . . 1.02 ? C2144 H2144b . . .99 ? C2144 H2144c . . .94 ? C215 C216 . . 1.39(4) ? C215 H215 . . 1.00 ? C216 C29 . . 1.43(4) ? C21 C226 . . 1.58(4) ? C21 H21a . . .95 ? C21 H21b . . .93 ? O221 C221 . . 1.35(3) ? C221 C222 . . 1.37(3) ? C221 C226 . . 1.43(4) ? C222 C223 . . 1.39(4) ? C222 C22 . . 1.43(4) ? C223 C224 . . 1.31(4) ? C223 H223 . . .99 ? C224 C2241 . . 1.58(4) ? C224 C225 . . 1.30(4) ? C2241 C2242 . . 1.48(4) ? C2241 C2243 . . 1.43(5) ? C2241 C2244 . . 1.43(6) ? C2242 H2242a . . .91 ? C2242 H2242b . . .95 ? C2242 H2242c . . 1.06 ? C2243 H2243a . . .95 ? C2243 H2243b . . .95 ? C2243 H2243c . . .90 ? C2244 H2244a . . 1.00 ? C2244 H2244b . . 1.05 ? C2244 H2244c . . .91 ? C225 C226 . . 1.36(4) ? C225 H225 . . .98 ? C22 C236 . . 1.61(3) ? C22 H22a . . .94 ? C22 H22b . . .95 ? O231 C231 . . 1.38(3) ? C231 C232 . . 1.44(3) ? C231 C236 . . 1.43(4) ? C232 C233 . . 1.38(4) ? C232 C23 . . 1.48(4) ? C233 C234 . . 1.38(4) ? C233 H233 . . .96 ? C234 C2341 . . 1.59(4) ? C234 C235 . . 1.45(4) ? C2341 C2342 . . 1.49(8) ? C2341 C2343 . . 1.43(6) ? C2341 C2344 . . 1.63(6) ? C2341 C2342' . . 1.55(5) ? C2341 C2343' . . 1.51(7) ? C2341 C2344' . . 1.51(5) ? C2342 H2342a . . 1.07 ? C2342 H2342b . . .75 ? C2342 H2342c . . 1.05 ? C2343 H2343a . . .94 ? C2343 H2343b . . .94 ? C2343 H2343c . . .98 ? C2344 H2344a . . .92 ? C2344 H2344b . . .94 ? C2344 H2344c . . .96 ? C2342' H2342'a . . .92 ? C2342' H2342'b . . .92 ? C2342' H2342'c . . 1.00 ? C2343' H2343'a . . .97 ? C2343' H2343'b . . .84 ? C2343' H2343'c . . 1.18 ? C2344' H2344'a . . 1.01 ? C2344' H2344'b . . .85 ? C2344' H2344'c . . 1.04 ? C235 C236 . . 1.39(4) ? C235 H235 . . .95 ? C23 C246 . . 1.53(3) ? C23 H23a . . .99 ? C23 H23b . . 1.00 ? O241 C241 . . 1.29(3) ? C241 C242 . . 1.37(4) ? C241 C246 . . 1.35(3) ? C242 C243 . . 1.40(4) ? C242 C24 . . 1.57(4) ? C243 C244 . . 1.36(4) ? C243 H243 . . 1.01 ? C244 C2441 . . 1.49(4) ? C244 C245 . . 1.39(4) ? C2441 C2442 . . 1.42(7) ? C2441 C2443 . . 1.40(8) ? C2441 C2444 . . 1.43(6) ? C2442 H2442a . . .96 ? C2442 H2442b . . .86 ? C2442 H2442c . . 1.02 ? C2443 H2443a . . .95 ? C2443 H2443b . . .93 ? C2443 H2443c . . 1.18 ? C2444 H2444a . . .94 ? C2444 H2444b . . .89 ? C2444 H2444c . . .99 ? C245 C246 . . 1.37(3) ? C245 H245 . . 1.00 ? C24 C256 . . 1.49(4) ? C24 H24a . . .97 ? C24 H24b . . .99 ? O251 C251 . . 1.31(3) ? C251 C252 . . 1.39(4) ? C251 C256 . . 1.49(3) ? C252 C253 . . 1.36(4) ? C252 C25 . . 1.58(4) ? C253 C254 . . 1.37(4) ? C253 H253 . . .99 ? C254 C2541 . . 1.59(5) ? C254 C255 . . 1.38(5) ? C2541 C2542 . . 1.47(6) ? C2541 C2543 . . 1.53(7) ? C2541 C2544 . . 1.58(6) ? C2542 H2542a . . .92 ? C2542 H2542b . . .93 ? C2542 H2542c . . .99 ? C2543 H2543a . . .89 ? C2543 H2543b . . .97 ? C2543 H2543c . . .99 ? C2544 H2544a . . .94 ? C2544 H2544b . . .93 ? C2544 H2544c . . .96 ? C255 C256 . . 1.36(4) ? C255 H255 . . .99 ? C25 C266 . . 1.45(3) ? C25 H25a . . .96 ? C25 H25b . . 1.00 ? O261 C261 . . 1.29(3) ? C261 C262 . . 1.46(3) ? C261 C266 . . 1.39(4) ? C262 C263 . . 1.39(5) ? C262 C26 . . 1.50(4) ? C263 C264 . . 1.33(5) ? C263 H263 . . .94 ? C264 C2641 . . 1.56(4) ? C264 C265 . . 1.38(3) ? C2641 C2642 . . 1.54(5) ? C2641 C2643 . . 1.41(6) ? C2641 C2644 . . 1.37(5) ? C2642 H2642a . . .91 ? C2642 H2642b . . .99 ? C2642 H2642c . . .84 ? C2643 H2643a . . .96 ? C2643 H2643b . . 1.16 ? C2643 H2643c . . .80 ? C2644 H2644a . . .99 ? C2644 H2644b . . .82 ? C2644 H2644c . . 1.12 ? C265 C266 . . 1.31(4) ? C265 H265 . . .98 ? C26 C276 . . 1.47(4) ? C26 H26a . . .99 ? C26 H26b . . .97 ? O271 C271 . . 1.30(2) ? C271 C272 . . 1.36(3) ? C271 C276 . . 1.45(3) ? C272 C273 . . 1.44(3) ? C272 C27 . . 1.47(3) ? C273 C274 . . 1.46(3) ? C273 H273 . . .91 ? C274 C2741 . . 1.62(3) ? C274 C275 . . 1.46(4) ? C2741 C2742 . . 1.47(6) ? C2741 C2743 . . 1.54(6) ? C2741 C2744 . . 1.52(6) ? C2741 C2742' . . 1.49(5) ? C2741 C2743' . . 1.53(7) ? C2741 C2744' . . 1.43(6) ? C2742 H2742a . . .96 ? C2742 H2742b . . .99 ? C2742 H2742c . . .91 ? C2743 H2743a . . .99 ? C2743 H2743b . . .99 ? C2743 H2743c . . .91 ? C2744 H2744a . . 1.02 ? C2744 H2744b . . 1.06 ? C2744 H2744c . . .81 ? C2742' H2742'a . . .90 ? C2742' H2742'b . . 1.14 ? C2742' H2742'c . . .84 ? C2743' H2743'a . . .91 ? C2743' H2743'b . . 1.08 ? C2743' H2743'c . . .90 ? C2744' H2744'a . . .98 ? C2744' H2744'b . . 1.07 ? C2744' H2744'c . . .78 ? C275 C276 . . 1.33(3) ? C275 H275 . . 1.01 ? C27 C286 . . 1.45(4) ? C27 H27a . . .95 ? C27 H27b . . 1.01 ? O281 C281 . . 1.34(3) ? C281 C282 . . 1.42(4) ? C281 C286 . . 1.43(4) ? C282 C283 . . 1.35(4) ? C282 C28 . . 1.55(4) ? C283 C284 . . 1.48(4) ? C283 H283 . . .96 ? C284 C2841 . . 1.52(3) ? C284 C285 . . 1.48(4) ? C2841 C2842 . . 1.53(4) ? C2841 C2843 . . 1.50(5) ? C2841 C2844 . . 1.50(5) ? C2842 H2842a . . .94 ? C2842 H2842b . . .98 ? C2842 H2842c . . .99 ? C2843 H2843a . . .89 ? C2843 H2843b . . .94 ? C2843 H2843c . . 1.08 ? C2844 H2844a . . 1.01 ? C2844 H2844b . . 1.00 ? C2844 H2844c . . .92 ? C285 C286 . . 1.38(4) ? C285 H285 . . .99 ? C28 C296 . . 1.55(4) ? C28 H28a . . .97 ? C28 H28b . . 1.01 ? O291 C291 . . 1.36(3) ? C291 C292 . . 1.45(3) ? C291 C296 . . 1.44(4) ? C292 C293 . . 1.39(4) ? C292 C29 . . 1.43(4) ? C293 C294 . . 1.50(4) ? C293 H293 . . 1.02 ? C294 C2941 . . 1.47(4) ? C294 C295 . . 1.27(4) ? C2941 C2942 . . 1.47(6) ? C2941 C2943 . . 1.47(6) ? C2941 C2944 . . 1.61(7) ? C2942 H2942a . . 1.06 ? C2942 H2942b . . .91 ? C2942 H2942c . . .77 ? C2943 H2943a . . 1.14 ? C2943 H2943b . . .70 ? C2943 H2943c . . 1.29 ? C2944 H2944a . . 1.03 ? C2944 H2944b . . 1.06 ? C2944 H2944c . . .94 ? C295 C296 . . 1.35(4) ? C295 H295 . . 1.03 ? C29 H29a . . .96 ? C29 H29b . . .96 ? O110 S110 . . 1.47(2) ? O110 S110' . . 1.45(2) ? S110 C1101 . . 1.17(7) ? S110 C1102 . . 1.84(3) ? S110' C1101' . . 1.39(5) ? S110' C1102 . . 1.89(4) ? C1101 H1101a . . .88 ? C1101 H1101b . . 1.07 ? C1101 H1101c . . 1.06 ? C1101' H1101'a . . .92 ? C1101' H1101'b . . .99 ? C1101' H1101'c . . .99 ? C1102 H1102a . . .96 ? C1102 H1102b . . .96 ? C1102 H1102c . . .96 ? C1102 H1102'a . . .95 ? C1102 H1102'b . . .97 ? C1102 H1102'c . . .96 ? O120 S120 . . 1.479(17) ? S120 C1201 . . 1.78(4) ? S120 C1202 . . 1.81(4) ? C1201 H1201a . . .98 ? C1201 H1201b . . .94 ? C1201 H1201c . . .93 ? C1202 H1202a . . .80 ? C1202 H1202b . . 1.09 ? C1202 H1202c . . .99 ? O130 S130 . . 1.55(2) ? O130 S130' . . 1.49(3) ? S130 C1301 . . 1.66(6) ? S130 C1302 . . 1.87(6) ? S130' C1301 . . 1.62(5) ? S130' C1302 . . 1.40(6) ? C1301 H1301a . . .88 ? C1301 H1301b . . 1.02 ? C1301 H1301c . . .96 ? C1301 H1301'a . . 1.04 ? C1301 H1301'b . . .92 ? C1301 H1301'c . . .94 ? C1302 H1302a . . .86 ? C1302 H1302b . . 1.00 ? C1302 H1302c . . .99 ? C1302 H1302'a . . .89 ? C1302 H1302'b . . .96 ? C1302 H1302'c . . 1.03 ? O150 S150 . . 1.45(2) ? S150 C1501 . . 1.75(4) ? S150 C1502 . . 1.61(4) ? C1501 H1501a . . 1.04 ? C1501 H1501b . . .99 ? C1501 H1501c . . .90 ? C1502 H1502a . . .99 ? C1502 H1502b . . 1.08 ? C1502 H1502c . . .95 ? O160 S160 . . 1.48(2) ? S160 C1601 . . 1.76(4) ? S160 C1602 . . 1.63(5) ? C1601 H1601a . . .99 ? C1601 H1601b . . .92 ? C1601 H1601c . . .92 ? C1602 H1602a . . .97 ? C1602 H1602b . . .95 ? C1602 H1602c . . .94 ? O170 S170 . . 1.45(2) ? S170 C1701 . . 1.48(6) ? S170 C1702 . . 1.69(5) ? C1701 H1701a . . 1.03 ? C1701 H1701b . . .89 ? C1701 H1701c . . .95 ? C1702 H1702a . . .95 ? C1702 H1702b . . .95 ? C1702 H1702c . . .94 ? N01 C011 . . 1.34(6) ? C011 C012 . . 1.27(6) ? N02 C021 . . 1.35(4) ? C021 C022 . . 1.33(5) ? N03 C031 . . 1.30(8) ? C031 C032 . . 1.48(8) ? N04 C041 . . 1.63(5) ? C041 C042 . . 1.28(5) ? N05 C051 . . 1.20(6) ? C051 C052 . . 1.36(7) ? N06 C061 . . 1.05(4) ? C061 C062 . . 1.16(6) ? N07 C071 . . 1.50(6) ? C071 C072 . . 1.36(8) ? N08 C081 . . .81(10) ? C081 C082 . . 1.29(8) ? N09 C091 . . 1.40(10) ? C091 C092 . . 1.61(18) ? N010 C0101 . . 1.79(10) ? C010 C0102 . . 2.02(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 #<< enter YES for value to be published O1 Eu1 O2 . . . 71.3(4) ? O1 Eu1 O4 . . . 69.8(4) ? O1 Eu1 O9 . . . 131.5(5) ? O1 Eu1 O111 . . . 98.1(5) ? O1 Eu1 O121 . . . 152.3(5) ? O1 Eu1 O131 . . . 98.0(5) ? O1 Eu1 O110 . . . 70.2(5) ? O2 Eu1 O4 . . . 70.2(5) ? O2 Eu1 O9 . . . 72.4(4) ? O2 Eu1 O111 . . . 142.2(5) ? O2 Eu1 O121 . . . 127.7(6) ? O2 Eu1 O131 . . . 69.8(5) ? O2 Eu1 O110 . . . 125.4(4) ? O4 Eu1 O9 . . . 68.3(5) ? O4 Eu1 O111 . . . 72.1(5) ? O4 Eu1 O121 . . . 132.1(5) ? O4 Eu1 O131 . . . 140.0(5) ? O4 Eu1 O110 . . . 126.9(5) ? O9 Eu1 O111 . . . 91.4(5) ? O9 Eu1 O121 . . . 76.2(5) ? O9 Eu1 O131 . . . 98.5(5) ? O9 Eu1 O110 . . . 158.1(5) ? O111 Eu1 O121 . . . 77.9(6) ? O111 Eu1 O131 . . . 147.8(5) ? O111 Eu1 O110 . . . 80.6(5) ? O121 Eu1 O131 . . . 74.8(6) ? O121 Eu1 O110 . . . 82.2(5) ? O131 Eu1 O110 . . . 78.9(5) ? O1 Eu2 O2 . . . 71.5(5) ? O1 Eu2 O5 . . . 71.9(5) ? O1 Eu2 O141 . . . 98.1(5) ? O1 Eu2 O151 . . . 163.6(5) ? O1 Eu2 O161 . . . 97.6(5) ? O1 Eu2 O120 . . . 92.1(6) ? O2 Eu2 O5 . . . 69.9(5) ? O2 Eu2 O141 . . . 68.3(4) ? O2 Eu2 O151 . . . 94.4(5) ? O2 Eu2 O161 . . . 140.0(5) ? O2 Eu2 O120 . . . 138.0(6) ? O5 Eu2 O141 . . . 138.0(4) ? O5 Eu2 O151 . . . 95.8(5) ? O5 Eu2 O161 . . . 70.1(5) ? O5 Eu2 O120 . . . 142.2(6) ? O141 Eu2 O151 . . . 83.8(6) ? O141 Eu2 O161 . . . 151.3(4) ? O141 Eu2 O120 . . . 76.7(6) ? O151 Eu2 O161 . . . 87.9(6) ? O151 Eu2 O120 . . . 104.2(6) ? O161 Eu2 O120 . . . 78.9(6) ? O1 Eu3 O4 . . . 72.2(4) ? O1 Eu3 O5 . . . 70.7(5) ? O1 Eu3 O171 . . . 97.7(5) ? O1 Eu3 O181 . . . 160.3(5) ? O1 Eu3 O191 . . . 95.3(5) ? O1 Eu3 O130 . . . 94.2(6) ? O4 Eu3 O5 . . . 69.2(4) ? O4 Eu3 O171 . . . 137.8(5) ? O4 Eu3 O181 . . . 91.3(5) ? O4 Eu3 O191 . . . 67.4(5) ? O4 Eu3 O130 . . . 140.3(6) ? O5 Eu3 O171 . . . 68.8(5) ? O5 Eu3 O181 . . . 93.7(5) ? O5 Eu3 O191 . . . 136.6(5) ? O5 Eu3 O130 . . . 142.2(5) ? O171 Eu3 O181 . . . 87.3(5) ? O171 Eu3 O191 . . . 154.5(5) ? O171 Eu3 O130 . . . 79.7(6) ? O181 Eu3 O191 . . . 87.9(5) ? O181 Eu3 O130 . . . 105.5(7) ? O191 Eu3 O130 . . . 77.5(6) ? O2 Eu4 O4 . . . 70.3(5) ? O2 Eu4 O5 . . . 71.3(5) ? O2 Eu4 O6 . . . 105.2(5) ? O2 Eu4 O7 . . . 141.2(5) ? O2 Eu4 O8 . . . 144.9(5) ? O2 Eu4 O11 . . . 71.5(6) ? O4 Eu4 O5 . . . 70.7(4) ? O4 Eu4 O6 . . . 113.0(4) ? O4 Eu4 O7 . . . 148.0(5) ? O4 Eu4 O8 . . . 78.3(5) ? O4 Eu4 O11 . . . 139.8(5) ? O5 Eu4 O6 . . . 174.0(5) ? O5 Eu4 O7 . . . 109.1(5) ? O5 Eu4 O8 . . . 113.0(5) ? O5 Eu4 O11 . . . 85.5(6) ? O6 Eu4 O7 . . . 70.5(5) ? O6 Eu4 O8 . . . 72.8(5) ? O6 Eu4 O11 . . . 88.7(6) ? O7 Eu4 O8 . . . 72.5(5) ? O7 Eu4 O11 . . . 69.9(5) ? O8 Eu4 O11 . . . 141.8(5) ? O3 Eu5 O7 . . . 68.9(4) ? O3 Eu5 O8 . . . 69.1(4) ? O3 Eu5 O10 . . . 127.4(5) ? O3 Eu5 O211 . . . 94.8(5) ? O3 Eu5 O221 . . . 157.0(5) ? O3 Eu5 O231 . . . 96.8(5) ? O3 Eu5 O150 . . . 68.9(5) ? O7 Eu5 O8 . . . 68.0(5) ? O7 Eu5 O10 . . . 71.4(5) ? O7 Eu5 O211 . . . 138.6(5) ? O7 Eu5 O221 . . . 127.2(5) ? O7 Eu5 O231 . . . 68.4(5) ? O7 Eu5 O150 . . . 122.7(6) ? O8 Eu5 O10 . . . 64.7(5) ? O8 Eu5 O211 . . . 70.6(5) ? O8 Eu5 O221 . . . 129.6(5) ? O8 Eu5 O231 . . . 136.3(5) ? O8 Eu5 O150 . . . 126.6(5) ? O10 Eu5 O211 . . . 92.8(5) ? O10 Eu5 O221 . . . 75.6(5) ? O10 Eu5 O231 . . . 99.3(5) ? O10 Eu5 O150 . . . 163.4(6) ? O211 Eu5 O221 . . . 82.0(5) ? O211 Eu5 O231 . . . 153.1(5) ? O211 Eu5 O150 . . . 81.5(6) ? O221 Eu5 O231 . . . 77.9(5) ? O221 Eu5 O150 . . . 88.1(6) ? O231 Eu5 O150 . . . 80.2(6) ? O3 Eu6 O6 . . . 70.1(5) ? O3 Eu6 O8 . . . 75.1(5) ? O3 Eu6 O271 . . . 97.8(5) ? O3 Eu6 O281 . . . 160.3(4) ? O3 Eu6 O291 . . . 99.7(6) ? O3 Eu6 O160 . . . 97.2(7) ? O6 Eu6 O8 . . . 68.8(5) ? O6 Eu6 O271 . . . 69.8(5) ? O6 Eu6 O281 . . . 92.6(5) ? O6 Eu6 O291 . . . 137.9(5) ? O6 Eu6 O160 . . . 140.0(6) ? O8 Eu6 O271 . . . 137.9(5) ? O8 Eu6 O281 . . . 90.2(5) ? O8 Eu6 O291 . . . 69.1(5) ? O8 Eu6 O160 . . . 146.5(6) ? O271 Eu6 O281 . . . 84.2(5) ? O271 Eu6 O291 . . . 151.3(5) ? O271 Eu6 O160 . . . 74.9(6) ? O281 Eu6 O291 . . . 86.7(6) ? O281 Eu6 O160 . . . 102.2(7) ? O291 Eu6 O160 . . . 80.5(6) ? O3 Eu7 O6 . . . 72.4(5) ? O3 Eu7 O7 . . . 72.9(4) ? O3 Eu7 O241 . . . 102.3(5) ? O3 Eu7 O251 . . . 159.0(5) ? O3 Eu7 O261 . . . 95.9(5) ? O3 Eu7 O170 . . . 97.2(6) ? O6 Eu7 O7 . . . 68.4(5) ? O6 Eu7 O241 . . . 137.7(5) ? O6 Eu7 O251 . . . 88.1(5) ? O6 Eu7 O261 . . . 69.6(5) ? O6 Eu7 O170 . . . 142.3(6) ? O7 Eu7 O241 . . . 70.0(5) ? O7 Eu7 O251 . . . 92.8(5) ? O7 Eu7 O261 . . . 138.0(5) ? O7 Eu7 O170 . . . 144.4(7) ? O241 Eu7 O251 . . . 86.5(6) ? O241 Eu7 O261 . . . 150.8(5) ? O241 Eu7 O170 . . . 79.4(6) ? O251 Eu7 O261 . . . 84.4(6) ? O251 Eu7 O170 . . . 103.2(7) ? O261 Eu7 O170 . . . 75.8(6) ? Eu1 O1 Eu2 . . . 104.8(5) ? Eu1 O1 Eu3 . . . 104.8(5) ? Eu2 O1 Eu3 . . . 105.8(6) ? Eu1 O2 Eu2 . . . 107.0(5) ? Eu1 O2 Eu4 . . . 107.5(5) ? Eu2 O2 Eu4 . . . 104.0(5) ? Eu5 O3 Eu6 . . . 103.6(5) ? Eu5 O3 Eu7 . . . 104.1(4) ? Eu6 O3 Eu7 . . . 109.4(6) ? Eu1 O4 Eu3 . . . 107.4(4) ? Eu1 O4 Eu4 . . . 106.0(5) ? Eu3 O4 Eu4 . . . 106.9(5) ? Eu2 O5 Eu3 . . . 105.7(5) ? Eu2 O5 Eu4 . . . 108.7(6) ? Eu3 O5 Eu4 . . . 106.9(5) ? Eu4 O6 Eu6 . . . 104.6(5) ? Eu4 O6 Eu7 . . . 108.8(5) ? Eu6 O6 Eu7 . . . 103.2(5) ? Eu4 O7 Eu5 . . . 107.5(6) ? Eu4 O7 Eu7 . . . 107.8(6) ? Eu5 O7 Eu7 . . . 107.0(5) ? Eu4 O8 Eu5 . . . 105.1(5) ? Eu4 O8 Eu6 . . . 109.2(6) ? Eu5 O8 Eu6 . . . 104.7(5) ? Eu1 O111 C111 . . . 128.5(14) ? O111 C111 C112 . . . 120.4(18) ? O111 C111 C116 . . . 121.9(19) ? C112 C111 C116 . . . 118(2) ? C111 C112 C113 . . . 123(2) ? C111 C112 C11 . . . 120(2) ? C113 C112 C11 . . . 116(2) ? C112 C113 C114 . . . 122(2) ? C112 C113 H113 . . . 119 ? C114 C113 H113 . . . 119 ? C113 C114 C1141 . . . 124(2) ? C113 C114 C115 . . . 118(2) ? C1141 C114 C115 . . . 118.6(19) ? C114 C1141 C1142 . . . 108(3) ? C114 C1141 C1143 . . . 113(3) ? C114 C1141 C1144 . . . 108(2) ? C114 C1141 C1142' . . . 118(3) ? C114 C1141 C1143' . . . 107(3) ? C114 C1141 C1144' . . . 110(3) ? C1142 C1141 C1143 . . . 115(3) ? C1142 C1141 C1144 . . . 105(3) ? C1143 C1141 C1144 . . . 107(3) ? C1142' C1141 C1143' . . . 103(4) ? C1142' C1141 C1144' . . . 112(3) ? C1143' C1141 C1144' . . . 107(4) ? C1141 C1143 H1143a . . . 109 ? C1141 C1143 H1143b . . . 126 ? C1141 C1143 H1143c . . . 101 ? H1143a C1143 H1143b . . . 113 ? H1143a C1143 H1143c . . . 94 ? H1143b C1143 H1143c . . . 109 ? C1141 C1144 H1144a . . . 123 ? C1141 C1144 H1144b . . . 105 ? C1141 C1144 H1144c . . . 118 ? H1144a C1144 H1144b . . . 100 ? H1144a C1144 H1144c . . . 110 ? H1144b C1144 H1144c . . . 95 ? C1141 C1142' H1142'a . . . 105 ? C1141 C1142' H1142'b . . . 106 ? C1141 C1142' H1142'c . . . 102 ? H1142'a C1142' H1142'b . . . 121 ? H1142'a C1142' H1142'c . . . 104 ? H1142'b C1142' H1142'c . . . 116 ? C1141 C1143' H1143'a . . . 109 ? C1141 C1143' H1143'b . . . 112 ? C1141 C1143' H1143'c . . . 111 ? H1143'a C1143' H1143'b . . . 103 ? H1143'a C1143' H1143'c . . . 107 ? H1143'b C1143' H1143'c . . . 114 ? C1141 C1144' H1144'a . . . 112 ? C1141 C1144' H1144'b . . . 106 ? C1141 C1144' H1144'c . . . 114 ? H1144'a C1144' H1144'b . . . 105 ? H1144'a C1144' H1144'c . . . 114 ? H1144'b C1144' H1144'c . . . 106 ? C114 C115 C116 . . . 120(2) ? C114 C115 H115 . . . 118 ? C116 C115 H115 . . . 122 ? C111 C116 C115 . . . 120(2) ? C111 C116 C19 . . . 122(2) ? C115 C116 C19 . . . 117.7(19) ? C112 C11 C126 . . . 116.9(18) ? C112 C11 H11a . . . 104 ? C112 C11 H11b . . . 108 ? C126 C11 H11a . . . 110 ? C126 C11 H11b . . . 111 ? H11a C11 H11b . . . 106 ? Eu1 O121 C121 . . . 152.6(14) ? O121 C121 C122 . . . 116.9(18) ? O121 C121 C126 . . . 121(2) ? C122 C121 C126 . . . 121.9(19) ? C121 C122 C123 . . . 116(2) ? C121 C122 C12 . . . 119(2) ? C123 C122 C12 . . . 125(2) ? C122 C123 C124 . . . 125(2) ? C122 C123 H123 . . . 120 ? C124 C123 H123 . . . 115 ? C123 C124 C1241 . . . 123(2) ? C123 C124 C125 . . . 116(2) ? C1241 C124 C125 . . . 121(2) ? C124 C1241 C1242 . . . 112(2) ? C124 C1241 C1243 . . . 108(2) ? C124 C1241 C1244 . . . 108(2) ? C1242 C1241 C1243 . . . 111(2) ? C1242 C1241 C1244 . . . 109(3) ? C1243 C1241 C1244 . . . 109(3) ? C1241 C1242 H1242a . . . 110 ? C1241 C1242 H1242b . . . 110 ? C1241 C1242 H1242c . . . 112 ? H1242a C1242 H1242b . . . 107 ? H1242a C1242 H1242c . . . 109 ? H1242b C1242 H1242c . . . 110 ? C1241 C1243 H1243a . . . 114 ? C1241 C1243 H1243b . . . 107 ? C1241 C1243 H1243c . . . 109 ? H1243a C1243 H1243b . . . 108 ? H1243a C1243 H1243c . . . 115 ? H1243b C1243 H1243c . . . 103 ? C1241 C1244 H1244a . . . 106 ? C1241 C1244 H1244b . . . 113 ? C1241 C1244 H1244c . . . 111 ? H1244a C1244 H1244b . . . 108 ? H1244a C1244 H1244c . . . 105 ? H1244b C1244 H1244c . . . 113 ? C124 C125 C126 . . . 125(2) ? C124 C125 H125 . . . 118 ? C126 C125 H125 . . . 117 ? C11 C126 C121 . . . 121(2) ? C11 C126 C125 . . . 123(2) ? C121 C126 C125 . . . 116(2) ? C122 C12 C136 . . . 114(2) ? C122 C12 H12a . . . 111 ? C122 C12 H12b . . . 113 ? C136 C12 H12a . . . 104.6 ? C136 C12 H12b . . . 111 ? H12a C12 H12b . . . 102 ? Eu1 O131 C131 . . . 128.9(14) ? O131 C131 C132 . . . 118(2) ? O131 C131 C136 . . . 123.2(18) ? C132 C131 C136 . . . 119(2) ? C131 C132 C133 . . . 119(2) ? C131 C132 C13 . . . 123(2) ? C133 C132 C13 . . . 117(2) ? C132 C133 C134 . . . 122(2) ? C132 C133 H133 . . . 118 ? C134 C133 H133 . . . 120 ? C133 C134 C1341 . . . 119(2) ? C133 C134 C135 . . . 114(3) ? C1341 C134 C135 . . . 126(2) ? C134 C1341 C1342 . . . 109(3) ? C134 C1341 C1343 . . . 108(3) ? C134 C1341 C1344 . . . 108(2) ? C1342 C1341 C1343 . . . 108(3) ? C1342 C1341 C1344 . . . 113(3) ? C1343 C1341 C1344 . . . 111(3) ? C1341 C1342 H1342a . . . 105 ? C1341 C1342 H1342b . . . 108 ? C1341 C1342 H1342c . . . 107 ? H1342a C1342 H1342b . . . 108 ? H1342a C1342 H1342c . . . 110 ? H1342b C1342 H1342c . . . 117 ? C1341 C1343 H1343a . . . 110 ? C1341 C1343 H1343b . . . 108 ? C1341 C1343 H1343c . . . 115 ? H1343a C1343 H1343b . . . 102 ? H1343a C1343 H1343c . . . 113 ? H1343b C1343 H1343c . . . 108 ? C1341 C1344 H1344a . . . 118 ? C1341 C1344 H1344b . . . 112 ? C1341 C1344 H1344c . . . 111 ? H1344a C1344 H1344b . . . 110 ? H1344a C1344 H1344c . . . 103 ? H1344b C1344 H1344c . . . 101 ? C134 C135 C136 . . . 119(2) ? C134 C135 H135 . . . 118 ? C136 C135 H135 . . . 123 ? C12 C136 C131 . . . 122(2) ? C12 C136 C135 . . . 113(2) ? C131 C136 C135 . . . 126(2) ? C132 C13 C146 . . . 112(2) ? C132 C13 H13a . . . 110 ? C132 C13 H13b . . . 108 ? C146 C13 H13a . . . 109 ? C146 C13 H13b . . . 110 ? H13a C13 H13b . . . 108 ? Eu2 O141 C141 . . . 132.7(13) ? O141 C141 C142 . . . 121(2) ? O141 C141 C146 . . . 121(2) ? C142 C141 C146 . . . 118(2) ? C141 C142 C143 . . . 122(3) ? C141 C142 C14 . . . 122(2) ? C143 C142 C14 . . . 116(2) ? C142 C143 C144 . . . 120(3) ? C142 C143 H143 . . . 126 ? C144 C143 H143 . . . 114 ? C143 C144 C1441 . . . 122(2) ? C143 C144 C145 . . . 115(2) ? C1441 C144 C145 . . . 122(2) ? C144 C1441 C1442 . . . 112(2) ? C144 C1441 C1443 . . . 109(3) ? C144 C1441 C1444 . . . 110(2) ? C1442 C1441 C1443 . . . 106(3) ? C1442 C1441 C1444 . . . 109(3) ? C1443 C1441 C1444 . . . 111(3) ? C1441 C1442 H1442a . . . 111 ? C1441 C1442 H1442b . . . 109 ? C1441 C1442 H1442c . . . 105 ? H1442a C1442 H1442b . . . 115 ? H1442a C1442 H1442c . . . 110 ? H1442b C1442 H1442c . . . 106 ? C1441 C1443 H1443a . . . 113 ? C1441 C1443 H1443b . . . 119 ? C1441 C1443 H1443c . . . 120 ? H1443a C1443 H1443b . . . 98 ? H1443a C1443 H1443c . . . 98 ? H1443b C1443 H1443c . . . 105 ? C1441 C1444 H1444a . . . 110 ? C1441 C1444 H1444b . . . 111 ? C1441 C1444 H1444c . . . 114 ? H1444a C1444 H1444b . . . 104 ? H1444a C1444 H1444c . . . 107 ? H1444b C1444 H1444c . . . 111 ? C144 C145 C146 . . . 123(2) ? C144 C145 H145 . . . 117 ? C146 C145 H145 . . . 120 ? C13 C146 C141 . . . 119(2) ? C13 C146 C145 . . . 121(2) ? C141 C146 C145 . . . 120(2) ? C142 C14 C156 . . . 116(2) ? C142 C14 H14a . . . 116 ? C142 C14 H14b . . . 112 ? C156 C14 H14a . . . 104 ? C156 C14 H14b . . . 102 ? H14a C14 H14b . . . 106 ? Eu2 O151 C151 . . . 124.5(14) ? O151 C151 C152 . . . 128(3) ? O151 C151 C156 . . . 118(3) ? C152 C151 C156 . . . 115(2) ? C151 C152 C153 . . . 119(3) ? C151 C152 C15 . . . 118(2) ? C153 C152 C15 . . . 122(3) ? C152 C153 C154 . . . 125(3) ? C152 C153 H153 . . . 120 ? C154 C153 H153 . . . 116 ? C153 C154 C1541 . . . 119(3) ? C153 C154 C155 . . . 116(3) ? C1541 C154 C155 . . . 124(3) ? C154 C1541 C1542 . . . 107(3) ? C154 C1541 C1543 . . . 111(3) ? C154 C1541 C1544 . . . 112(3) ? C154 C1541 C1542' . . . 102(3) ? C154 C1541 C1543' . . . 107(3) ? C154 C1541 C1544' . . . 106(3) ? C1542 C1541 C1543 . . . 103(4) ? C1542 C1541 C1544 . . . 112(4) ? C1543 C1541 C1544 . . . 111(4) ? C1542' C1541 C1543' . . . 127(4) ? C1542' C1541 C1544' . . . 109(4) ? C1543' C1541 C1544' . . . 104(4) ? C1541 C1542 H1542a . . . 109 ? C1541 C1542 H1542b . . . 108 ? C1541 C1542 H1542c . . . 107 ? H1542a C1542 H1542b . . . 114 ? H1542a C1542 H1542c . . . 111 ? H1542b C1542 H1542c . . . 108 ? C1541 C1543 H1543a . . . 104 ? C1541 C1543 H1543b . . . 103 ? C1541 C1543 H1543c . . . 111 ? H1543a C1543 H1543b . . . 103 ? H1543a C1543 H1543c . . . 121 ? H1543b C1543 H1543c . . . 113 ? C1541 C1544 H1544a . . . 110 ? C1541 C1544 H1544b . . . 101 ? C1541 C1544 H1544c . . . 111 ? H1544a C1544 H1544b . . . 108 ? H1544a C1544 H1544c . . . 119 ? H1544b C1544 H1544c . . . 107 ? C1541 C1542' H1542'a . . . 111 ? C1541 C1542' H1542'b . . . 105 ? C1541 C1542' H1542'c . . . 116 ? H1542'a C1542' H1542'b . . . 100 ? H1542'a C1542' H1542'c . . . 118 ? H1542'b C1542' H1542'c . . . 105 ? C1541 C1543' H1543'a . . . 106 ? C1541 C1543' H1543'b . . . 108 ? C1541 C1543' H1543'c . . . 112 ? H1543'a C1543' H1543'b . . . 106 ? H1543'a C1543' H1543'c . . . 111 ? H1543'b C1543' H1543'c . . . 114 ? C1541 C1544' H1544'a . . . 110 ? C1541 C1544' H1544'b . . . 109 ? C1541 C1544' H1544'c . . . 112 ? H1544'a C1544' H1544'b . . . 110 ? H1544'a C1544' H1544'c . . . 109 ? H1544'b C1544' H1544'c . . . 109 ? C154 C155 C156 . . . 125(3) ? C154 C155 H155 . . . 122 ? C156 C155 H155 . . . 112 ? C14 C156 C151 . . . 120(2) ? C14 C156 C155 . . . 119(3) ? C151 C156 C155 . . . 120(3) ? C152 C15 C166 . . . 113(2) ? C152 C15 H15a . . . 116 ? C152 C15 H15b . . . 112 ? C166 C15 H15a . . . 106 ? C166 C15 H15b . . . 109 ? H15a C15 H15b . . . 100 ? Eu2 O161 C161 . . . 141.1(14) ? O161 C161 C162 . . . 123(2) ? O161 C161 C166 . . . 117(2) ? C162 C161 C166 . . . 119(2) ? C161 C162 C163 . . . 120(3) ? C161 C162 C16 . . . 118(2) ? C163 C162 C16 . . . 122(2) ? C162 C163 C164 . . . 126(3) ? C162 C163 H163 . . . 114 ? C164 C163 H163 . . . 120 ? C163 C164 C1641 . . . 119(2) ? C163 C164 C165 . . . 118(2) ? C1641 C164 C165 . . . 123(2) ? C164 C1641 C1642 . . . 105(3) ? C164 C1641 C1643 . . . 108(3) ? C164 C1641 C1644 . . . 110(3) ? C164 C1641 C1642' . . . 108(3) ? C164 C1641 C1643' . . . 113(3) ? C164 C1641 C1644' . . . 108(2) ? C1642 C1641 C1643 . . . 115(4) ? C1642 C1641 C1644 . . . 110(4) ? C1643 C1641 C1644 . . . 108(4) ? C1642' C1641 C1643' . . . 111(4) ? C1642' C1641 C1644' . . . 111(4) ? C1643' C1641 C1644' . . . 106(4) ? C1641 C1642 H1642a . . . 126 ? C1641 C1642 H1642b . . . 109 ? C1641 C1642 H1642c . . . 116 ? H1642a C1642 H1642b . . . 99 ? H1642a C1642 H1642c . . . 109 ? H1642b C1642 H1642c . . . 91 ? C1641 C1643 H1643a . . . 105 ? C1641 C1643 H1643b . . . 107 ? C1641 C1643 H1643c . . . 106 ? H1643a C1643 H1643b . . . 110 ? H1643a C1643 H1643c . . . 114 ? H1643b C1643 H1643c . . . 114 ? C1641 C1644 H1644a . . . 109 ? C1641 C1644 H1644b . . . 111 ? C1641 C1644 H1644c . . . 105 ? H1644a C1644 H1644b . . . 119 ? H1644a C1644 H1644c . . . 103 ? H1644b C1644 H1644c . . . 108 ? C1641 C1642' H1642'a . . . 116 ? C1641 C1642' H1642'b . . . 106 ? C1641 C1642' H1642'c . . . 112 ? H1642'a C1642' H1642'b . . . 109 ? H1642'a C1642' H1642'c . . . 112 ? H1642'b C1642' H1642'c . . . 100 ? C1641 C1643' H1643'a . . . 113 ? C1641 C1643' H1643'b . . . 105 ? C1641 C1643' H1643'c . . . 115 ? H1643'a C1643' H1643'b . . . 99 ? H1643'a C1643' H1643'c . . . 120 ? H1643'b C1643' H1643'c . . . 101 ? C1641 C1644' H1644'a . . . 107 ? C1641 C1644' H1644'b . . . 106 ? C1641 C1644' H1644'c . . . 113 ? H1644'a C1644' H1644'b . . . 106 ? H1644'a C1644' H1644'c . . . 113 ? H1644'b C1644' H1644'c . . . 112 ? C164 C165 C166 . . . 121(2) ? C164 C165 H165 . . . 120 ? C166 C165 H165 . . . 119 ? C15 C166 C161 . . . 121(2) ? C15 C166 C165 . . . 123(2) ? C161 C166 C165 . . . 116(2) ? C162 C16 C176 . . . 110(2) ? C162 C16 H16a . . . 110 ? C162 C16 H16b . . . 111 ? C176 C16 H16a . . . 110 ? C176 C16 H16b . . . 109 ? H16a C16 H16b . . . 107 ? Eu3 O171 C171 . . . 133.7(13) ? O171 C171 C172 . . . 122.0(17) ? O171 C171 C176 . . . 121(2) ? C172 C171 C176 . . . 117(2) ? C171 C172 C173 . . . 119(2) ? C171 C172 C17 . . . 123(2) ? C173 C172 C17 . . . 118(2) ? C172 C173 C174 . . . 125(3) ? C172 C173 H173 . . . 118 ? C174 C173 H173 . . . 117 ? C173 C174 C1741 . . . 123(2) ? C173 C174 C175 . . . 113(2) ? C1741 C174 C175 . . . 124.0(19) ? C174 C1741 C1742 . . . 115(2) ? C174 C1741 C1743 . . . 108(3) ? C174 C1741 C1744 . . . 108(3) ? C174 C1741 C1742' . . . 107(3) ? C174 C1741 C1743' . . . 109(3) ? C174 C1741 C1744' . . . 111(3) ? C1742 C1741 C1743 . . . 105(3) ? C1742 C1741 C1744 . . . 111(3) ? C1743 C1741 C1744 . . . 111(3) ? C1742' C1741 C1743' . . . 121(4) ? C1742' C1741 C1744' . . . 107(4) ? C1743' C1741 C1744' . . . 102(4) ? C1741 C1742 H1742a . . . 120 ? C1741 C1742 H1742b . . . 112 ? C1741 C1742 H1742c . . . 114 ? H1742a C1742 H1742b . . . 101 ? H1742a C1742 H1742c . . . 109 ? H1742b C1742 H1742c . . . 98 ? C1741 C1743 H1743a . . . 104 ? C1741 C1743 H1743b . . . 105 ? C1741 C1743 H1743c . . . 106 ? H1743a C1743 H1743b . . . 107 ? H1743a C1743 H1743c . . . 113 ? H1743b C1743 H1743c . . . 121 ? C1741 C1744 H1744a . . . 108 ? C1741 C1744 H1744b . . . 110 ? C1741 C1744 H1744c . . . 109 ? H1744a C1744 H1744b . . . 111 ? H1744a C1744 H1744c . . . 108 ? H1744b C1744 H1744c . . . 112 ? C1741 C1742' H1742'a . . . 106 ? C1741 C1742' H1742'b . . . 106 ? C1741 C1742' H1742'c . . . 107 ? H1742'a C1742' H1742'b . . . 104 ? H1742'a C1742' H1742'c . . . 119 ? H1742'b C1742' H1742'c . . . 114 ? C1741 C1743' H1743'a . . . 110 ? C1741 C1743' H1743'b . . . 115 ? C1741 C1743' H1743'c . . . 106 ? H1743'a C1743' H1743'b . . . 114 ? H1743'a C1743' H1743'c . . . 102 ? H1743'b C1743' H1743'c . . . 109 ? C1741 C1744' H1744'a . . . 109 ? C1741 C1744' H1744'b . . . 110 ? C1741 C1744' H1744'c . . . 107 ? H1744'a C1744' H1744'b . . . 112 ? H1744'a C1744' H1744'c . . . 108 ? H1744'b C1744' H1744'c . . . 110 ? C174 C175 C176 . . . 124(2) ? C174 C175 H175 . . . 116 ? C176 C175 H175 . . . 120 ? C16 C176 C171 . . . 118(2) ? C16 C176 C175 . . . 119(2) ? C171 C176 C175 . . . 122(2) ? C172 C17 C186 . . . 114(2) ? C172 C17 H17a . . . 105 ? C172 C17 H17b . . . 109 ? C186 C17 H17a . . . 109 ? C186 C17 H17b . . . 108 ? H17a C17 H17b . . . 112 ? Eu3 O181 C181 . . . 126.1(13) ? O181 C181 C182 . . . 126(2) ? O181 C181 C186 . . . 122(2) ? C182 C181 C186 . . . 111(2) ? C181 C182 C183 . . . 123(2) ? C181 C182 C18 . . . 117(2) ? C183 C182 C18 . . . 120(2) ? C182 C183 C184 . . . 124(2) ? C182 C183 H183 . . . 119 ? C184 C183 H183 . . . 117 ? C183 C184 C1841 . . . 125(2) ? C183 C184 C185 . . . 117(3) ? C1841 C184 C185 . . . 119(2) ? C184 C1841 C1842 . . . 113(3) ? C184 C1841 C1843 . . . 112(3) ? C184 C1841 C1844 . . . 109(3) ? C184 C1841 C1842' . . . 106(3) ? C184 C1841 C1843' . . . 112(3) ? C184 C1841 C1844' . . . 111(3) ? C1842 C1841 C1843 . . . 107(4) ? C1842 C1841 C1844 . . . 110(3) ? C1843 C1841 C1844 . . . 106(3) ? C1842' C1841 C1843' . . . 104(4) ? C1842' C1841 C1844' . . . 112(3) ? C1843' C1841 C1844' . . . 112(3) ? C1841 C1842 H1842a . . . 111 ? C1841 C1842 H1842b . . . 123 ? C1841 C1842 H1842c . . . 109 ? H1842a C1842 H1842b . . . 109 ? H1842a C1842 H1842c . . . 93 ? H1842b C1842 H1842c . . . 106 ? C1841 C1843 H1843a . . . 113 ? C1841 C1843 H1843b . . . 113 ? C1841 C1843 H1843c . . . 106 ? H1843a C1843 H1843b . . . 112 ? H1843a C1843 H1843c . . . 106 ? H1843b C1843 H1843c . . . 106 ? C1841 C1844 H1844a . . . 114 ? C1841 C1844 H1844b . . . 117 ? C1841 C1844 H1844c . . . 106 ? H1844a C1844 H1844b . . . 112 ? H1844a C1844 H1844c . . . 99 ? H1844b C1844 H1844c . . . 105 ? C1841 C1842' H1842'a . . . 106 ? C1841 C1842' H1842'b . . . 108 ? C1841 C1842' H1842'c . . . 107 ? H1842'a C1842' H1842'b . . . 111 ? H1842'a C1842' H1842'c . . . 110 ? H1842'b C1842' H1842'c . . . 114 ? C1841 C1843' H1843'a . . . 111 ? C1841 C1843' H1843'b . . . 113 ? C1841 C1843' H1843'c . . . 111 ? H1843'a C1843' H1843'b . . . 108 ? H1843'a C1843' H1843'c . . . 106 ? H1843'b C1843' H1843'c . . . 108 ? C1841 C1844' H1844'a . . . 106 ? C1841 C1844' H1844'b . . . 116 ? C1841 C1844' H1844'c . . . 105 ? H1844'a C1844' H1844'b . . . 111 ? H1844'a C1844' H1844'c . . . 101 ? H1844'b C1844' H1844'c . . . 116 ? C184 C185 C186 . . . 123(2) ? C184 C185 H185 . . . 124 ? C186 C185 H185 . . . 113 ? C17 C186 C181 . . . 118(2) ? C17 C186 C185 . . . 120(2) ? C181 C186 C185 . . . 122(2) ? C182 C18 C196 . . . 111.6(16) ? C182 C18 H18a . . . 113 ? C182 C18 H18b . . . 110 ? C196 C18 H18a . . . 107 ? C196 C18 H18b . . . 109 ? H18a C18 H18b . . . 106.3 ? Eu3 O191 C191 . . . 132.3(13) ? O191 C191 C192 . . . 123(2) ? O191 C191 C196 . . . 121(2) ? C192 C191 C196 . . . 116(2) ? C191 C192 C193 . . . 123(2) ? C191 C192 C19 . . . 118(2) ? C193 C192 C19 . . . 119(2) ? C192 C193 C194 . . . 123(3) ? C192 C193 H193 . . . 118 ? C194 C193 H193 . . . 118 ? C193 C194 C1941 . . . 127(2) ? C193 C194 C195 . . . 118(2) ? C1941 C194 C195 . . . 115(3) ? C194 C1941 C1942 . . . 110(3) ? C194 C1941 C1943 . . . 115(3) ? C194 C1941 C1944 . . . 111(3) ? C1942 C1941 C1943 . . . 96(3) ? C1942 C1941 C1944 . . . 114(3) ? C1943 C1941 C1944 . . . 111(3) ? C1941 C1942 H1942a . . . 98 ? C1941 C1942 H1942b . . . 95 ? C1941 C1942 H1942c . . . 102 ? H1942a C1942 H1942b . . . 105 ? H1942a C1942 H1942c . . . 123 ? H1942b C1942 H1942c . . . 125 ? C1941 C1943 H1943a . . . 103 ? C1941 C1943 H1943b . . . 108 ? C1941 C1943 H1943c . . . 107 ? H1943a C1943 H1943b . . . 110 ? H1943a C1943 H1943c . . . 106 ? H1943b C1943 H1943c . . . 121 ? C1941 C1944 H1944a . . . 107 ? C1941 C1944 H1944b . . . 111 ? C1941 C1944 H1944c . . . 112 ? H1944a C1944 H1944b . . . 103 ? H1944a C1944 H1944c . . . 106 ? H1944b C1944 H1944c . . . 118 ? C194 C195 C196 . . . 117(2) ? C194 C195 H195 . . . 127 ? C196 C195 H195 . . . 116 ? C18 C196 C191 . . . 118(2) ? C18 C196 C195 . . . 119(2) ? C191 C196 C195 . . . 122(2) ? C116 C19 C192 . . . 110.0(16) ? C116 C19 H19a . . . 109 ? C116 C19 H19b . . . 111 ? C192 C19 H19a . . . 110 ? C192 C19 H19b . . . 110 ? H19a C19 H19b . . . 106.0(17) ? Eu5 O211 C211 . . . 125.9(14) ? O211 C211 C212 . . . 118.0(18) ? O211 C211 C216 . . . 123(2) ? C212 C211 C216 . . . 119(2) ? C211 C212 C213 . . . 116(2) ? C211 C212 C21 . . . 123(2) ? C213 C212 C21 . . . 120(2) ? C212 C213 C214 . . . 122(3) ? C212 C213 H213 . . . 117 ? C214 C213 H213 . . . 121 ? C213 C214 C2141 . . . 121(3) ? C213 C214 C215 . . . 119(3) ? C2141 C214 C215 . . . 119(2) ? C214 C2141 C2142 . . . 108(3) ? C214 C2141 C2143 . . . 100(4) ? C214 C2141 C2144 . . . 105(3) ? C2142 C2141 C2143 . . . 124(4) ? C2142 C2141 C2144 . . . 109(3) ? C2143 C2141 C2144 . . . 109(4) ? C2141 C2142 H2142a . . . 108 ? C2141 C2142 H2142b . . . 108 ? C2141 C2142 H2142c . . . 118 ? H2142a C2142 H2142b . . . 96 ? H2142a C2142 H2142c . . . 110 ? H2142b C2142 H2142c . . . 115 ? C2141 C2143 H2143a . . . 110 ? C2141 C2143 H2143b . . . 111 ? C2141 C2143 H2143c . . . 109 ? H2143a C2143 H2143b . . . 111 ? H2143a C2143 H2143c . . . 107 ? H2143b C2143 H2143c . . . 109 ? C2141 C2144 H2144a . . . 115 ? C2141 C2144 H2144b . . . 111 ? C2141 C2144 H2144c . . . 117 ? H2144a C2144 H2144b . . . 101 ? H2144a C2144 H2144c . . . 105 ? H2144b C2144 H2144c . . . 107 ? C214 C215 C216 . . . 123(2) ? C214 C215 H215 . . . 121 ? C216 C215 H215 . . . 115 ? C211 C216 C215 . . . 120(2) ? C211 C216 C29 . . . 118(2) ? C215 C216 C29 . . . 122(2) ? C212 C21 C226 . . . 119(2) ? C212 C21 H21a . . . 109 ? C212 C21 H21b . . . 109 ? C226 C21 H21a . . . 104 ? C226 C21 H21b . . . 104 ? H21a C21 H21b . . . 112 ? Eu5 O221 C221 . . . 158.2(14) ? O221 C221 C222 . . . 124(2) ? O221 C221 C226 . . . 118(2) ? C222 C221 C226 . . . 118(2) ? C221 C222 C223 . . . 120(2) ? C221 C222 C22 . . . 114(2) ? C223 C222 C22 . . . 125(2) ? C222 C223 C224 . . . 119(2) ? C222 C223 H223 . . . 119 ? C224 C223 H223 . . . 123 ? C223 C224 C2241 . . . 117(2) ? C223 C224 C225 . . . 124(3) ? C2241 C224 C225 . . . 119(2) ? C224 C2241 C2242 . . . 109(3) ? C224 C2241 C2243 . . . 111(2) ? C224 C2241 C2244 . . . 113(3) ? C2242 C2241 C2243 . . . 113(3) ? C2242 C2241 C2244 . . . 104(3) ? C2243 C2241 C2244 . . . 107(3) ? C2241 C2242 H2242a . . . 116 ? C2241 C2242 H2242b . . . 111 ? C2241 C2242 H2242c . . . 111 ? H2242a C2242 H2242b . . . 113 ? H2242a C2242 H2242c . . . 104 ? H2242b C2242 H2242c . . . 101 ? C2241 C2243 H2243a . . . 105 ? C2241 C2243 H2243b . . . 106 ? C2241 C2243 H2243c . . . 107 ? H2243a C2243 H2243b . . . 110 ? H2243a C2243 H2243c . . . 114 ? H2243b C2243 H2243c . . . 114 ? C2241 C2244 H2244a . . . 111 ? C2241 C2244 H2244b . . . 113 ? C2241 C2244 H2244c . . . 119 ? H2244a C2244 H2244b . . . 98 ? H2244a C2244 H2244c . . . 108 ? H2244b C2244 H2244c . . . 104 ? C224 C225 C226 . . . 121(3) ? C224 C225 H225 . . . 121 ? C226 C225 H225 . . . 118 ? C21 C226 C221 . . . 116(2) ? C21 C226 C225 . . . 126(3) ? C221 C226 C225 . . . 118(2) ? C222 C22 C236 . . . 116(2) ? C222 C22 H22a . . . 108 ? C222 C22 H22b . . . 109 ? C236 C22 H22a . . . 106 ? C236 C22 H22b . . . 108 ? H22a C22 H22b . . . 110 ? Eu5 O231 C231 . . . 125.4(13) ? O231 C231 C232 . . . 120(2) ? O231 C231 C236 . . . 121.6(19) ? C232 C231 C236 . . . 118(2) ? C231 C232 C233 . . . 118(2) ? C231 C232 C23 . . . 120(2) ? C233 C232 C23 . . . 122(2) ? C232 C233 C234 . . . 122(2) ? C232 C233 H233 . . . 118 ? C234 C233 H233 . . . 120 ? C233 C234 C2341 . . . 118(2) ? C233 C234 C235 . . . 123(3) ? C2341 C234 C235 . . . 119(2) ? C234 C2341 C2342 . . . 107(3) ? C234 C2341 C2343 . . . 106(3) ? C234 C2341 C2344 . . . 107(3) ? C234 C2341 C2342' . . . 114(2) ? C234 C2341 C2343' . . . 112(3) ? C234 C2341 C2344' . . . 109(2) ? C2342 C2341 C2343 . . . 120(4) ? C2342 C2341 C2344 . . . 107(4) ? C2343 C2341 C2344 . . . 107(3) ? H2342a C2342 H2342b . . . 116 ? H2342a C2342 H2342c . . . 94 ? H2342b C2342 H2342c . . . 118 ? C2341 C2343 H2343a . . . 110 ? C2341 C2343 H2343b . . . 110 ? C2341 C2343 H2343c . . . 110 ? H2343a C2343 H2343b . . . 111 ? H2343a C2343 H2343c . . . 108 ? H2343b C2343 H2343c . . . 108 ? C2341 C2344 H2344a . . . 109 ? C2341 C2344 H2344b . . . 109 ? C2341 C2344 H2344c . . . 106 ? H2344a C2344 H2344b . . . 113 ? H2344a C2344 H2344c . . . 111 ? H2344b C2344 H2344c . . . 109 ? C2341 C2342' H2342'a . . . 109 ? C2341 C2342' H2342'b . . . 112 ? C2341 C2342' H2342'c . . . 104 ? H2342'a C2342' H2342'b . . . 115 ? H2342'a C2342' H2342'c . . . 108 ? H2342'b C2342' H2342'c . . . 108 ? C2341 C2343' H2343'a . . . 113 ? C2341 C2343' H2343'b . . . 124 ? C2341 C2343' H2343'c . . . 103 ? H2343'a C2343' H2343'b . . . 117 ? H2343'a C2343' H2343'c . . . 92 ? H2343'b C2343' H2343'c . . . 99 ? C2341 C2344' H2344'a . . . 108 ? C2341 C2344' H2344'b . . . 118 ? C2341 C2344' H2344'c . . . 107 ? H2344'a C2344' H2344'b . . . 114 ? H2344'a C2344' H2344'c . . . 98 ? H2344'b C2344' H2344'c . . . 110 ? C234 C235 C236 . . . 113(3) ? C234 C235 H235 . . . 120 ? C236 C235 H235 . . . 126 ? C22 C236 C231 . . . 119(2) ? C22 C236 C235 . . . 116(2) ? C231 C236 C235 . . . 125(2) ? C232 C23 C246 . . . 109.0(18) ? C232 C23 H23a . . . 110 ? C232 C23 H23b . . . 110 ? C246 C23 H23a . . . 113 ? C246 C23 H23b . . . 112 ? H23a C23 H23b . . . 102.8 ? Eu7 O241 C241 . . . 137.5(15) ? O241 C241 C242 . . . 119(2) ? O241 C241 C246 . . . 124(2) ? C242 C241 C246 . . . 117(2) ? C241 C242 C243 . . . 118(3) ? C241 C242 C24 . . . 123(2) ? C243 C242 C24 . . . 118(3) ? C242 C243 C244 . . . 126(3) ? C242 C243 H243 . . . 114 ? C244 C243 H243 . . . 119 ? C243 C244 C2441 . . . 126(2) ? C243 C244 C245 . . . 112(2) ? C2441 C244 C245 . . . 122(2) ? C244 C2441 C2442 . . . 113(3) ? C244 C2441 C2443 . . . 105(3) ? C244 C2441 C2444 . . . 111(3) ? C2442 C2441 C2443 . . . 118(4) ? C2442 C2441 C2444 . . . 107(4) ? C2443 C2441 C2444 . . . 101(4) ? C2441 C2442 H2442a . . . 108 ? C2441 C2442 H2442b . . . 112 ? C2441 C2442 H2442c . . . 104 ? H2442a C2442 H2442b . . . 117 ? H2442a C2442 H2442c . . . 103 ? H2442b C2442 H2442c . . . 111 ? C2441 C2443 H2443a . . . 121 ? C2441 C2443 H2443b . . . 122 ? C2441 C2443 H2443c . . . 105 ? H2443a C2443 H2443b . . . 111 ? H2443a C2443 H2443c . . . 93 ? H2443b C2443 H2443c . . . 94 ? C2441 C2444 H2444a . . . 108 ? C2441 C2444 H2444b . . . 112 ? C2441 C2444 H2444c . . . 103 ? H2444a C2444 H2444b . . . 116 ? H2444a C2444 H2444c . . . 107 ? H2444b C2444 H2444c . . . 111 ? C244 C245 C246 . . . 123(2) ? C244 C245 H245 . . . 120 ? C246 C245 H245 . . . 117 ? C23 C246 C241 . . . 119(2) ? C23 C246 C245 . . . 118(2) ? C241 C246 C245 . . . 123(2) ? C242 C24 C256 . . . 112(2) ? C242 C24 H24a . . . 113 ? C242 C24 H24b . . . 108 ? C256 C24 H24a . . . 109 ? C256 C24 H24b . . . 109 ? H24a C24 H24b . . . 105 ? Eu7 O251 C251 . . . 121.7(12) ? O251 C251 C252 . . . 123(2) ? O251 C251 C256 . . . 123(2) ? C252 C251 C256 . . . 115(2) ? C251 C252 C253 . . . 123(2) ? C251 C252 C25 . . . 118(2) ? C253 C252 C25 . . . 119(3) ? C252 C253 C254 . . . 122(3) ? C252 C253 H253 . . . 111 ? C254 C253 H253 . . . 127 ? C253 C254 C2541 . . . 118(3) ? C253 C254 C255 . . . 119(3) ? C2541 C254 C255 . . . 123(3) ? C254 C2541 C2542 . . . 109(3) ? C254 C2541 C2543 . . . 113(3) ? C254 C2541 C2544 . . . 115(3) ? C2542 C2541 C2543 . . . 101(4) ? C2542 C2541 C2544 . . . 113(3) ? C2543 C2541 C2544 . . . 105(4) ? C2541 C2542 H2542a . . . 110 ? C2541 C2542 H2542b . . . 110 ? C2541 C2542 H2542c . . . 106 ? H2542a C2542 H2542b . . . 114 ? H2542a C2542 H2542c . . . 109 ? H2542b C2542 H2542c . . . 107 ? C2541 C2543 H2543a . . . 113 ? C2541 C2543 H2543b . . . 108 ? C2541 C2543 H2543c . . . 106 ? H2543a C2543 H2543b . . . 113 ? H2543a C2543 H2543c . . . 111 ? H2543b C2543 H2543c . . . 105 ? C2541 C2544 H2544a . . . 109 ? C2541 C2544 H2544b . . . 109 ? C2541 C2544 H2544c . . . 107 ? H2544a C2544 H2544b . . . 112 ? H2544a C2544 H2544c . . . 109 ? H2544b C2544 H2544c . . . 110 ? C254 C255 C256 . . . 122(3) ? C254 C255 H255 . . . 121 ? C256 C255 H255 . . . 118 ? C24 C256 C251 . . . 120(2) ? C24 C256 C255 . . . 120(2) ? C251 C256 C255 . . . 120(3) ? C252 C25 C266 . . . 116(2) ? C252 C25 H25a . . . 111 ? C252 C25 H25b . . . 108 ? C266 C25 H25a . . . 109 ? C266 C25 H25b . . . 108 ? H25a C25 H25b . . . 105 ? Eu7 O261 C261 . . . 141.3(15) ? O261 C261 C262 . . . 116(2) ? O261 C261 C266 . . . 128(2) ? C262 C261 C266 . . . 116(2) ? C261 C262 C263 . . . 115(2) ? C261 C262 C26 . . . 121(2) ? C263 C262 C26 . . . 124(2) ? C262 C263 C264 . . . 127(3) ? C262 C263 H263 . . . 116 ? C264 C263 H263 . . . 116 ? C263 C264 C2641 . . . 124(2) ? C263 C264 C265 . . . 115(3) ? C2641 C264 C265 . . . 120(3) ? C264 C2641 C2642 . . . 111(2) ? C264 C2641 C2643 . . . 109(3) ? C264 C2641 C2644 . . . 113(3) ? C2642 C2641 C2643 . . . 108(3) ? C2642 C2641 C2644 . . . 109(3) ? C2643 C2641 C2644 . . . 107(3) ? C2641 C2642 H2642a . . . 102 ? C2641 C2642 H2642b . . . 96 ? C2641 C2642 H2642c . . . 106 ? H2642a C2642 H2642b . . . 109 ? H2642a C2642 H2642c . . . 124 ? H2642b C2642 H2642c . . . 115 ? C2641 C2643 H2643a . . . 107 ? C2641 C2643 H2643b . . . 97 ? C2641 C2643 H2643c . . . 123 ? H2643a C2643 H2643b . . . 94 ? H2643a C2643 H2643c . . . 123 ? H2643b C2643 H2643c . . . 104 ? C2641 C2644 H2644a . . . 108 ? C2641 C2644 H2644b . . . 123 ? C2641 C2644 H2644c . . . 103 ? H2644a C2644 H2644b . . . 117 ? H2644a C2644 H2644c . . . 95 ? H2644b C2644 H2644c . . . 106 ? C264 C265 C266 . . . 123(3) ? C264 C265 H265 . . . 119 ? C266 C265 H265 . . . 117 ? C25 C266 C261 . . . 113(2) ? C25 C266 C265 . . . 123(3) ? C261 C266 C265 . . . 124(2) ? C262 C26 C276 . . . 107(2) ? C262 C26 H26a . . . 110 ? C262 C26 H26b . . . 111 ? C276 C26 H26a . . . 113 ? C276 C26 H26b . . . 110 ? H26a C26 H26b . . . 105 ? Eu6 O271 C271 . . . 132.7(14) ? O271 C271 C272 . . . 120.0(18) ? O271 C271 C276 . . . 120(2) ? C272 C271 C276 . . . 120.0(18) ? C271 C272 C273 . . . 125(2) ? C271 C272 C27 . . . 122.1(18) ? C273 C272 C27 . . . 113(2) ? C272 C273 C274 . . . 115(2) ? C272 C273 H273 . . . 120 ? C274 C273 H273 . . . 125 ? C273 C274 C2741 . . . 117(2) ? C273 C274 C275 . . . 118(2) ? C2741 C274 C275 . . . 125(2) ? C274 C2741 C2742 . . . 107(2) ? C274 C2741 C2743 . . . 112(3) ? C274 C2741 C2744 . . . 105(3) ? C274 C2741 C2742' . . . 110(2) ? C274 C2741 C2743' . . . 113(3) ? C274 C2741 C2744' . . . 106(3) ? C2742 C2741 C2743 . . . 106(3) ? C2742 C2741 C2744 . . . 109(4) ? C2743 C2741 C2744 . . . 118(4) ? C2742' C2741 C2743' . . . 110(4) ? C2742' C2741 C2744' . . . 108(3) ? C2743' C2741 C2744' . . . 108(3) ? C2741 C2742 H2742a . . . 109 ? C2741 C2742 H2742b . . . 108 ? C2741 C2742 H2742c . . . 114 ? H2742a C2742 H2742b . . . 105 ? H2742a C2742 H2742c . . . 111 ? H2742b C2742 H2742c . . . 109 ? C2741 C2743 H2743a . . . 109 ? C2741 C2743 H2743b . . . 111 ? C2741 C2743 H2743c . . . 114 ? H2743a C2743 H2743b . . . 104 ? H2743a C2743 H2743c . . . 109 ? H2743b C2743 H2743c . . . 109 ? C2741 C2744 H2744a . . . 106 ? C2741 C2744 H2744b . . . 104 ? C2741 C2744 H2744c . . . 120 ? H2744a C2744 H2744b . . . 96 ? H2744a C2744 H2744c . . . 116 ? H2744b C2744 H2744c . . . 111 ? C2741 C2742' H2742'a . . . 109 ? C2741 C2742' H2742'b . . . 96 ? C2741 C2742' H2742'c . . . 117 ? H2742'a C2742' H2742'b . . . 98 ? H2742'a C2742' H2742'c . . . 126 ? H2742'b C2742' H2742'c . . . 102 ? C2741 C2743' H2743'a . . . 113 ? C2741 C2743' H2743'b . . . 104 ? C2741 C2743' H2743'c . . . 114 ? H2743'a C2743' H2743'b . . . 102 ? H2743'a C2743' H2743'c . . . 118 ? H2743'b C2743' H2743'c . . . 103 ? C2741 C2744' H2744'a . . . 103 ? C2741 C2744' H2744'b . . . 99 ? C2741 C2744' H2744'c . . . 116 ? H2744'a C2744' H2744'b . . . 98 ? H2744'a C2744' H2744'c . . . 123 ? H2744'b C2744' H2744'c . . . 113 ? C274 C275 C276 . . . 125(2) ? C274 C275 H275 . . . 127 ? C276 C275 H275 . . . 108 ? C26 C276 C271 . . . 119.7(17) ? C26 C276 C275 . . . 122(2) ? C271 C276 C275 . . . 117(2) ? C272 C27 C286 . . . 117(2) ? C272 C27 H27a . . . 110 ? C272 C27 H27b . . . 109 ? C286 C27 H27a . . . 108 ? C286 C27 H27b . . . 106 ? H27a C27 H27b . . . 105 ? Eu6 O281 C281 . . . 121.8(13) ? O281 C281 C282 . . . 122(2) ? O281 C281 C286 . . . 119(2) ? C282 C281 C286 . . . 119(2) ? C281 C282 C283 . . . 123(3) ? C281 C282 C28 . . . 122(2) ? C283 C282 C28 . . . 115(2) ? C282 C283 C284 . . . 122(3) ? C282 C283 H283 . . . 126 ? C284 C283 H283 . . . 112 ? C283 C284 C2841 . . . 125(2) ? C283 C284 C285 . . . 113(2) ? C2841 C284 C285 . . . 122(2) ? C284 C2841 C2842 . . . 108(2) ? C284 C2841 C2843 . . . 113(3) ? C284 C2841 C2844 . . . 110(2) ? C2842 C2841 C2843 . . . 105(3) ? C2842 C2841 C2844 . . . 107(3) ? C2843 C2841 C2844 . . . 114(3) ? C2841 C2842 H2842a . . . 114 ? C2841 C2842 H2842b . . . 110 ? C2841 C2842 H2842c . . . 113 ? H2842a C2842 H2842b . . . 108 ? H2842a C2842 H2842c . . . 107 ? H2842b C2842 H2842c . . . 104 ? C2841 C2843 H2843a . . . 118 ? C2841 C2843 H2843b . . . 108 ? C2841 C2843 H2843c . . . 110 ? H2843a C2843 H2843b . . . 115 ? H2843a C2843 H2843c . . . 103 ? H2843b C2843 H2843c . . . 100 ? C2841 C2844 H2844a . . . 111 ? C2841 C2844 H2844b . . . 117 ? C2841 C2844 H2844c . . . 112 ? H2844a C2844 H2844b . . . 101 ? H2844a C2844 H2844c . . . 107 ? H2844b C2844 H2844c . . . 108 ? C284 C285 C286 . . . 124(3) ? C284 C285 H285 . . . 118 ? C286 C285 H285 . . . 118 ? C27 C286 C281 . . . 123(2) ? C27 C286 C285 . . . 118(2) ? C281 C286 C285 . . . 119(3) ? C282 C28 C296 . . . 109.5(18) ? C282 C28 H28a . . . 111 ? C282 C28 H28b . . . 108 ? C296 C28 H28a . . . 112 ? C296 C28 H28b . . . 112 ? H28a C28 H28b . . . 103.2 ? Eu6 O291 C291 . . . 134.8(14) ? O291 C291 C292 . . . 117(2) ? O291 C291 C296 . . . 124(2) ? C292 C291 C296 . . . 119(2) ? C291 C292 C293 . . . 115(2) ? C291 C292 C29 . . . 122(2) ? C293 C292 C29 . . . 123(2) ? C292 C293 C294 . . . 122(2) ? C292 C293 H293 . . . 122 ? C294 C293 H293 . . . 116 ? C293 C294 C2941 . . . 117(2) ? C293 C294 C295 . . . 119(3) ? C2941 C294 C295 . . . 124(3) ? C294 C2941 C2942 . . . 106(3) ? C294 C2941 C2943 . . . 109(3) ? C294 C2941 C2944 . . . 107(3) ? C2942 C2941 C2943 . . . 120(4) ? C2942 C2941 C2944 . . . 108(4) ? C2943 C2941 C2944 . . . 106(4) ? C2941 C2942 H2942a . . . 98 ? C2941 C2942 H2942b . . . 97 ? C2941 C2942 H2942c . . . 99 ? H2942a C2942 H2942b . . . 103 ? H2942a C2942 H2942c . . . 115 ? H2942b C2942 H2942c . . . 135 ? C2941 C2943 H2943a . . . 111 ? C2941 C2943 H2943b . . . 134 ? C2941 C2943 H2943c . . . 102 ? H2943a C2943 H2943b . . . 113 ? H2943a C2943 H2943c . . . 79 ? H2943b C2943 H2943c . . . 98 ? C2941 C2944 H2944a . . . 120 ? C2941 C2944 H2944b . . . 116 ? C2941 C2944 H2944c . . . 117 ? H2944a C2944 H2944b . . . 95 ? H2944a C2944 H2944c . . . 103 ? H2944b C2944 H2944c . . . 101 ? C294 C295 C296 . . . 123(3) ? C294 C295 H295 . . . 125 ? C296 C295 H295 . . . 112 ? C28 C296 C291 . . . 117(2) ? C28 C296 C295 . . . 122(3) ? C291 C296 C295 . . . 122(3) ? C216 C29 C292 . . . 113(2) ? C216 C29 H29a . . . 111 ? C216 C29 H29b . . . 110 ? C292 C29 H29a . . . 107 ? C292 C29 H29b . . . 108 ? H29a C29 H29b . . . 108 ? Eu1 O110 S110 . . . 147.5(11) ? Eu1 O110 S110' . . . 146.9(10) ? O110 S110 C1101 . . . 124(4) ? O110 S110 C1102 . . . 106.3(14) ? C1101 S110 C1102 . . . 129(4) ? O110 S110' C1101' . . . 139(3) ? O110 S110' C1102 . . . 104.6(15) ? C1101' S110' C1102 . . . 114(3) ? S110 C1101 H1101a . . . 126 ? S110 C1101 H1101b . . . 110 ? S110 C1101 H1101c . . . 111 ? H1101a C1101 H1101b . . . 105 ? H1101a C1101 H1101c . . . 106 ? H1101b C1101 H1101c . . . 93 ? S110' C1101' H1101'a . . . 115 ? S110' C1101' H1101'b . . . 111 ? S110' C1101' H1101'c . . . 111 ? C1101 C1101' H1101'c . . . 107 ? H1101'a C1101' H1101'b . . . 108 ? H1101'a C1101' H1101'c . . . 108 ? H1101'b C1101' H1101'c . . . 103 ? S110 C1102 H1102a . . . 112 ? S110 C1102 H1102b . . . 111 ? S110 C1102 H1102c . . . 111 ? S110' C1102 H1102'a . . . 111 ? S110' C1102 H1102'b . . . 111 ? S110' C1102 H1102'c . . . 111 ? H1102a C1102 H1102b . . . 108 ? H1102a C1102 H1102c . . . 108 ? H1102b C1102 H1102c . . . 107 ? H1102'a C1102 H1102'b . . . 108 ? H1102'a C1102 H1102'c . . . 108 ? H1102'b C1102 H1102'c . . . 107 ? Eu2 O120 S120 . . . 153.1(13) ? O120 S120 C1201 . . . 104.2(14) ? O120 S120 C1202 . . . 103.1(16) ? C1201 S120 C1202 . . . 98.4(17) ? S120 C1201 H1201a . . . 108 ? S120 C1201 H1201b . . . 110 ? S120 C1201 H1201c . . . 111 ? H1201a C1201 H1201b . . . 107 ? H1201a C1201 H1201c . . . 108 ? H1201b C1201 H1201c . . . 112 ? S120 C1202 H1202a . . . 119 ? S120 C1202 H1202b . . . 102 ? S120 C1202 H1202c . . . 107 ? H1202a C1202 H1202b . . . 109 ? H1202a C1202 H1202c . . . 120 ? H1202b C1202 H1202c . . . 96 ? Eu3 O130 S130 . . . 163.3(12) ? Eu3 O130 S130' . . . 157.7(14) ? O130 S130 C1301 . . . 99(2) ? O130 S130 C1302 . . . 105(2) ? C1301 S130 C1302 . . . 94(3) ? O130 S130' C1301 . . . 103(2) ? O130 S130' C1302 . . . 140(3) ? C1301 S130' C1302 . . . 117(3) ? S130 C1301 H1301a . . . 116 ? S130 C1301 H1301b . . . 104 ? S130 C1301 H1301c . . . 108 ? S130' C1301 H1301'a . . . 105 ? S130' C1301 H1301'b . . . 114 ? S130' C1301 H1301'c . . . 116 ? H1301a C1301 H1301b . . . 110 ? H1301a C1301 H1301c . . . 115 ? H1301b C1301 H1301c . . . 103 ? H1301'a C1301 H1301'b . . . 105 ? H1301'a C1301 H1301'c . . . 103 ? H1301'b C1301 H1301'c . . . 113 ? S130 C1302 H1302a . . . 113 ? S130 C1302 H1302b . . . 105 ? S130 C1302 H1302c . . . 107 ? S130' C1302 H1302'a . . . 116 ? S130' C1302 H1302'b . . . 109 ? S130' C1302 H1302'c . . . 107 ? H1302a C1302 H1302b . . . 113 ? H1302a C1302 H1302c . . . 115 ? H1302b C1302 H1302c . . . 103 ? H1302'a C1302 H1302'b . . . 114 ? H1302'a C1302 H1302'c . . . 108 ? H1302'b C1302 H1302'c . . . 102 ? Eu5 O150 S150 . . . 147.4(11) ? O150 S150 C1501 . . . 109.0(14) ? O150 S150 C1502 . . . 106(2) ? C1501 S150 C1502 . . . 99(2) ? S150 C1501 H1501a . . . 112 ? S150 C1501 H1501b . . . 111 ? S150 C1501 H1501c . . . 116 ? H1501a C1501 H1501b . . . 100 ? H1501a C1501 H1501c . . . 106 ? H1501b C1501 H1501c . . . 110 ? S150 C1502 H1502a . . . 120 ? S150 C1502 H1502b . . . 111 ? S150 C1502 H1502c . . . 119 ? H1502a C1502 H1502b . . . 97 ? H1502a C1502 H1502c . . . 107 ? H1502b C1502 H1502c . . . 100 ? Eu6 O160 S160 . . . 166.3(17) ? O160 S160 C1601 . . . 113.9(18) ? O160 S160 C1602 . . . 115(2) ? C1601 S160 C1602 . . . 110(2) ? S160 C1601 H1601a . . . 105 ? S160 C1601 H1601b . . . 109 ? S160 C1601 H1601c . . . 109 ? H1601a C1601 H1601b . . . 109 ? H1601a C1601 H1601c . . . 109 ? H1601b C1601 H1601c . . . 115 ? S160 C1602 H1602a . . . 109 ? S160 C1602 H1602b . . . 111 ? S160 C1602 H1602c . . . 111 ? H1602a C1602 H1602b . . . 107 ? H1602a C1602 H1602c . . . 108 ? H1602b C1602 H1602c . . . 110 ? Eu7 O170 S170 . . . 168.8(16) ? O170 S170 C1701 . . . 123(3) ? O170 S170 C1702 . . . 109(2) ? C1701 S170 C1702 . . . 93(3) ? S170 C1701 H1701a . . . 106 ? S170 C1701 H1701b . . . 114 ? S170 C1701 H1701c . . . 110 ? H1701a C1701 H1701b . . . 108 ? H1701a C1701 H1701c . . . 103 ? H1701b C1701 H1701c . . . 115 ? S170 C1702 H1702a . . . 110 ? S170 C1702 H1702b . . . 109 ? S170 C1702 H1702c . . . 110 ? H1702a C1702 H1702b . . . 109 ? H1702a C1702 H1702c . . . 110 ? H1702b C1702 H1702c . . . 110 ? N01 C011 C012 . . . 179(5) ? N02 C021 C022 . . . 174(4) ? N03 C031 C032 . . . 175(6) ? N04 C041 C042 . . . 178(3) ? N05 C051 C052 . . . 176(5) ? N06 C061 C062 . . . 174(4) ? N07 C071 C072 . . . 172(6) ? N08 C081 C082 . . . 162(9) ? N09 C091 C092 . . . 172(8) ? N010 C0101 C0102 . . . 158(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 #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 10424 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 42 _reflns_limit_k_min 0 _reflns_limit_k_max 28 _reflns_limit_l_min -43 _reflns_limit_l_max 42 _reflns_number_observed ? _reflns_d_resolution_high .842 _reflns_d_resolution_low 14.361 _diffrn_reflns_av_sigmaI/netI .052 _diffrn_reflns_theta_min 1.42 _diffrn_reflns_reduction_process 'perpendicular monochr Lp' _diffrn_ambient_temperature 293 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _refine_ls_extinction_expression ? _refine_ls_matrix_type atomblock _refine_ls_number_restraints 265 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .106 _refine_ls_wR_factor_all .093 _refine_ls_goodness_of_fit_all 1.596 _refine_ls_shift/su_mean .004 #===END #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_mo1 _database_code_CSD 209936 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C248 H356 Eu2 O37 S4' _chemical_formula_moiety ? _chemical_formula_weight 4361.72 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P_1_21/n_1 _symmetry_space_group_name_Hall -p_2yn 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 19.062(4) _cell_length_b 18.531(4) _cell_length_c 35.801(7) _cell_angle_alpha 90.00000 _cell_angle_beta 92.080(5) _cell_angle_gamma 90.00000 _cell_volume 12638(5) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.146 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2 _cell_measurement_theta_max 26 _cell_measurement_temperature 150 _exptl_absorpt_coefficient_mu .589 _exptl_crystal_description plate _exptl_crystal_size_max .45 _exptl_crystal_size_mid .3 _exptl_crystal_size_min .1 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .719 _exptl_absorpt_correction_T_max .928 _diffrn_reflns_number 105461 _reflns_number_total 31130 _reflns_Friedel_coverage 0 _reflns_number_gt 21488 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.42 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .052 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 46 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .053 _refine_ls_wR_factor_ref .065 _refine_ls_goodness_of_fit_ref 1.673 _refine_ls_number_reflns 21488 _refine_ls_number_parameters 1375 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment mixed _refine_ls_shift/su_max .049 _refine_diff_density_min -.862 _refine_diff_density_max .939 _refine_ls_extinction_method Zachariasen _refine_ls_extinction_coef 4895(2000) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 496 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 712 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Eu ? 0 4 -.542 3.669 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 74 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 8 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Eu .584567(10) 1.002573(10) .030326(5) .01910(9) Uani ? ? 1.00000 ? ? O11 .53734(13) .95596(13) .08262(7) .0220(14) Uani ? ? 1.00000 ? ? C11 .5520(2) .8902(2) .09765(10) .023(2) Uani ? ? 1.00000 ? ? C12 .5233(2) .8274(2) .08191(10) .023(2) Uani ? ? 1.00000 ? ? C13 .5419(2) .7606(2) .09774(12) .031(2) Uani ? ? 1.00000 ? ? C14 .5886(2) .7537(2) .12792(11) .033(2) Uani ? ? 1.00000 ? ? C141 .6089(3) .6798(3) .14490(14) .049(3) Uani ? ? 1.00000 ? ? C142 .6868(4) .6750(4) .1505(2) .104(6) Uani ? ? 1.00000 ? ? C143 .5800(6) .6178(3) .1213(2) .124(6) Uani ? ? 1.00000 ? ? C144 .5761(4) .6719(4) .18287(18) .081(5) Uani ? ? 1.00000 ? ? C15 .6151(2) .8168(2) .14305(11) .032(2) Uani ? ? 1.00000 ? ? C16 .5983(2) .8840(2) .12918(10) .024(2) Uani ? ? 1.00000 ? ? C1 .6251(2) .9508(2) .14915(11) .027(2) Uani ? ? 1.00000 ? ? O21 .51110(13) .93246(13) -.00723(6) .0201(14) Uani ? ? 1.00000 ? ? C21 .52956(19) .86230(19) -.01270(10) .0196(18) Uani ? ? 1.00000 ? ? C22 .5697(2) .8445(2) -.04371(10) .022(2) Uani ? ? 1.00000 ? ? C23 .5829(2) .7719(2) -.05078(11) .026(2) Uani ? ? 1.00000 ? ? C24 .5599(2) .7166(2) -.02750(11) .026(2) Uani ? ? 1.00000 ? ? C241 .5756(2) .6380(2) -.03663(13) .037(3) Uani ? ? 1.00000 ? ? C242 .5367(4) .6188(3) -.07352(18) .087(5) Uani ? ? 1.00000 ? ? C243 .5481(3) .5857(3) -.00832(18) .061(4) Uani ? ? 1.00000 ? ? C244 .6519(3) .6264(3) -.0407(2) .087(5) Uani ? ? 1.00000 ? ? C25 .5239(2) .7375(2) .00423(11) .026(2) Uani ? ? 1.00000 ? ? C26 .5097(2) .8092(2) .01178(10) .022(2) Uani ? ? 1.00000 ? ? C2 .4729(2) .8286(2) .04786(11) .024(2) Uani ? ? 1.00000 ? ? O31 .65347(13) 1.01624(13) -.01962(7) .0216(14) Uani ? ? 1.00000 ? ? C31 .6995(2) .9690(2) -.03415(10) .0202(19) Uani ? ? 1.00000 ? ? C32 .7712(2) .9745(2) -.02464(10) .024(2) Uani ? ? 1.00000 ? ? C33 .8190(2) .9277(2) -.03976(11) .027(2) Uani ? ? 1.00000 ? ? C34 .7986(2) .8737(2) -.06452(12) .030(2) Uani ? ? 1.00000 ? ? C341 .8517(2) .8188(2) -.07948(14) .039(3) Uani ? ? 1.00000 ? ? C342 .8270(3) .7843(4) -.11528(18) .084(5) Uani ? ? 1.00000 ? ? C343 .8608(3) .7602(3) -.04935(17) .058(3) Uani ? ? 1.00000 ? ? C344 .9226(3) .8542(3) -.08490(17) .055(3) Uani ? ? 1.00000 ? ? C35 .7270(2) .8691(2) -.07379(11) .027(2) Uani ? ? 1.00000 ? ? C36 .6768(2) .9145(2) -.05905(10) .023(2) Uani ? ? 1.00000 ? ? C3 .6007(2) .9020(2) -.06850(10) .022(2) Uani ? ? 1.00000 ? ? O41 .70452(13) 1.14194(14) -.03491(8) .0267(15) Uani ? ? 1.00000 ? ? C41 .7753(2) 1.1432(2) -.04126(11) .024(2) Uani ? ? 1.00000 ? ? C42 .7977(2) 1.1939(2) -.06725(11) .025(2) Uani ? ? 1.00000 ? ? C43 .8697(2) 1.1991(2) -.07265(11) .029(2) Uani ? ? 1.00000 ? ? C44 .9193(2) 1.1552(2) -.05475(12) .031(2) Uani ? ? 1.00000 ? ? C441 .9965(2) 1.1628(3) -.06271(14) .045(3) Uani ? ? 1.00000 ? ? C442 1.0089(3) 1.1531(5) -.10250(18) .102(6) Uani ? ? 1.00000 ? ? C443 1.0415(3) 1.1134(4) -.0383(2) .090(5) Uani ? ? 1.00000 ? ? C444 1.0203(3) 1.2412(4) -.0516(2) .095(5) Uani ? ? 1.00000 ? ? C45 .8938(2) 1.1045(2) -.02974(11) .028(2) Uani ? ? 1.00000 ? ? C46 .8230(2) 1.0974(2) -.02293(10) .024(2) Uani ? ? 1.00000 ? ? C4 .7981(2) 1.0352(2) .00060(11) .025(2) Uani ? ? 1.00000 ? ? O51 .67397(15) 1.28879(15) -.02217(8) .0341(17) Uani ? ? 1.00000 ? ? C51 .7135(2) 1.3372(2) -.04152(11) .026(2) Uani ? ? 1.00000 ? ? C52 .7173(2) 1.4066(2) -.02718(11) .028(2) Uani ? ? 1.00000 ? ? C53 .7590(2) 1.4570(2) -.04505(12) .030(2) Uani ? ? 1.00000 ? ? C54 .7962(2) 1.4405(2) -.07681(11) .029(2) Uani ? ? 1.00000 ? ? C541 .8453(2) 1.4931(2) -.09577(14) .040(3) Uani ? ? 1.00000 ? ? C542 .8246(3) 1.5006(3) -.13739(16) .063(4) Uani ? ? 1.00000 ? ? C543 .9209(3) 1.4639(3) -.09220(17) .056(3) Uani ? ? 1.00000 ? ? C544 .8448(3) 1.5673(3) -.07767(17) .058(3) Uani ? ? 1.00000 ? ? C55 .7890(2) 1.3706(2) -.09072(11) .027(2) Uani ? ? 1.00000 ? ? C56 .7481(2) 1.3186(2) -.07367(11) .025(2) Uani ? ? 1.00000 ? ? C5 .7467(2) 1.2419(2) -.08845(11) .027(2) Uani ? ? 1.00000 ? ? O61 .64226(15) 1.44407(17) .08079(8) .0372(18) Uani ? ? 1.00000 ? ? C61 .7085(2) 1.4172(2) .07935(11) .027(2) Uani ? ? 1.00000 ? ? C62 .7520(2) 1.4032(2) .11033(11) .029(2) Uani ? ? 1.00000 ? ? C63 .8186(2) 1.3757(2) .10492(11) .027(2) Uani ? ? 1.00000 ? ? C64 .8446(2) 1.3638(2) .06954(11) .028(2) Uani ? ? 1.00000 ? ? C641 .9175(2) 1.3336(2) .06307(12) .033(2) Uani ? ? 1.00000 ? ? C642 .9555(2) 1.3826(3) .03587(14) .045(3) Uani ? ? 1.00000 ? ? C643 .9113(2) 1.2580(3) .04619(14) .044(3) Uani ? ? 1.00000 ? ? C644 .9621(2) 1.3300(3) .09947(13) .040(3) Uani ? ? 1.00000 ? ? C65 .7993(2) 1.3789(2) .03924(11) .027(2) Uani ? ? 1.00000 ? ? C66 .7321(2) 1.4057(2) .04285(11) .026(2) Uani ? ? 1.00000 ? ? C6 .6854(2) 1.4243(2) .00939(12) .034(2) Uani ? ? 1.00000 ? ? O71 .58319(15) 1.42992(15) .15086(9) .0374(17) Uani ? ? 1.00000 ? ? C71 .6101(2) 1.3677(2) .16697(11) .030(2) Uani ? ? 1.00000 ? ? C72 .5685(2) 1.3157(2) .18318(11) .029(2) Uani ? ? 1.00000 ? ? C73 .6004(2) 1.2557(2) .19903(12) .033(2) Uani ? ? 1.00000 ? ? C74 .6728(2) 1.2443(2) .19822(12) .036(2) Uani ? ? 1.00000 ? ? C741 .7060(3) 1.1748(3) .21398(14) .048(3) Uani ? ? 1.00000 ? ? C742 .7128(4) 1.1209(3) .1822(2) .088(5) Uani ? ? 1.00000 ? ? C743 .7787(3) 1.1900(3) .2305(2) .078(4) Uani ? ? 1.00000 ? ? C744 .6618(4) 1.1384(5) .2426(2) .117(6) Uani ? ? 1.00000 ? ? C75 .7126(2) 1.2974(2) .18117(12) .034(2) Uani ? ? 1.00000 ? ? C76 .6826(2) 1.3595(2) .16610(11) .030(2) Uani ? ? 1.00000 ? ? C7 .7286(2) 1.4176(2) .14968(11) .032(2) Uani ? ? 1.00000 ? ? O81 .46870(15) 1.18986(16) .15080(8) .0340(16) Uani ? ? 1.00000 ? ? C81 .4410(2) 1.1991(2) .18552(10) .027(2) Uani ? ? 1.00000 ? ? C82 .4057(2) 1.1451(2) .20395(10) .025(2) Uani ? ? 1.00000 ? ? C83 .3798(2) 1.1592(2) .23896(11) .029(2) Uani ? ? 1.00000 ? ? C84 .3878(2) 1.2257(2) .25628(11) .032(2) Uani ? ? 1.00000 ? ? C841 .3633(3) 1.2361(2) .29615(12) .038(3) Uani ? ? 1.00000 ? ? C842 .4133(3) 1.1935(3) .32275(13) .055(3) Uani ? ? 1.00000 ? ? C843 .3631(3) 1.3153(3) .30771(14) .058(3) Uani ? ? 1.00000 ? ? C844 .2880(3) 1.2069(3) .29972(14) .055(3) Uani ? ? 1.00000 ? ? C85 .4227(2) 1.2787(2) .23723(11) .032(2) Uani ? ? 1.00000 ? ? C86 .4499(2) 1.2667(2) .20173(11) .026(2) Uani ? ? 1.00000 ? ? C8 .4887(2) 1.3255(2) .18265(12) .034(2) Uani ? ? 1.00000 ? ? O91 .50593(15) 1.04640(15) .13640(7) .0305(16) Uani ? ? 1.00000 ? ? C91 .5149(2) 1.0135(2) .17065(11) .027(2) Uani ? ? 1.00000 ? ? C92 .5739(2) .9710(2) .17925(11) .027(2) Uani ? ? 1.00000 ? ? C93 .5811(2) .9416(2) .21484(11) .031(2) Uani ? ? 1.00000 ? ? C94 .5317(2) .9513(2) .24193(11) .032(2) Uani ? ? 1.00000 ? ? C941 .5398(3) .9192(3) .28119(11) .041(3) Uani ? ? 1.00000 ? ? C942 .4709(3) .8826(4) .29186(16) .075(4) Uani ? ? 1.00000 ? ? C943 .5594(4) .9788(3) .30895(15) .080(4) Uani ? ? 1.00000 ? ? C944 .5966(3) .8606(3) .28335(13) .057(3) Uani ? ? 1.00000 ? ? C95 .4738(2) .9938(2) .23216(11) .032(2) Uani ? ? 1.00000 ? ? C96 .4647(2) 1.0247(2) .19688(11) .027(2) Uani ? ? 1.00000 ? ? C9 .3990(2) 1.0694(2) .18773(11) .027(2) Uani ? ? 1.00000 ? ? O10 .62488(15) 1.10801(14) .05749(8) .0310(16) Uani ? ? 1.00000 ? ? S10 .63516(7) 1.18913(6) .05217(3) .0295(7) Uani ? ? .863(2) ? ? S10' .6523(5) 1.1625(5) .0881(3) .043(5) Uani ? ? .137(2) ? ? C101 .6005(3) 1.2287(3) .09183(16) .054(3) Uani ? ? 1.00000 ? ? C102 .7257(2) 1.2030(3) .06304(15) .045(3) Uani ? ? 1.00000 ? ? O20 .67459(16) .92387(17) .04788(8) .0422(19) Uani ? ? 1.00000 ? ? S20 .69168(9) .84335(10) .05929(5) .0303(10) Uani ? ? .598(2) ? ? S20' .74193(15) .87975(16) .04846(8) .0385(16) Uani ? ? .402(2) ? ? C201 .7668(3) .8564(3) .08969(16) .059(3) Uani ? ? 1.00000 ? ? C202 .7209(4) .8020(3) .0237(2) .085(5) Uani ? ? 1.00000 ? ? O30 .9223(3) .9959(3) -.16721(17) .112(4) Uani ? ? 1.00000 ? ? C30 .8595(3) .9992(3) -.1625(2) .075(4) Uani ? ? 1.00000 ? ? C301 .8295(3) 1.0296(4) -.1294(2) .076(4) Uani ? ? 1.00000 ? ? C302 .8108(5) .9680(6) -.1919(3) .147(9) Uani ? ? 1.00000 ? ? O40 .8720(4) 1.1784(4) .1365(3) .212(8) Uani ? ? 1.00000 ? ? C40 .9070(7) 1.1214(7) .1462(5) .269(15) Uani ? ? 1.00000 ? ? C401 .9000(9) 1.0606(7) .1225(7) .32(2) Uani ? ? 1.00000 ? ? C402 .9472(10) 1.1198(13) .1855(5) .39(3) Uani ? ? 1.00000 ? ? O50 .8093(6) .9024(9) .1794(3) .400(16) Uani ? ? 1.00000 ? ? C50 .8428(5) .8903(7) .2046(2) .155(9) Uani ? ? 1.00000 ? ? C501 .8189(7) .9279(8) .2369(3) .220(13) Uani ? ? 1.00000 ? ? C502 .9112(7) .8631(11) .2051(3) .298(17) Uani ? ? 1.00000 ? ? O60 .8168(2) .6827(2) .07533(13) .083(3) Uani ? ? 1.00000 ? ? C60 .8395(3) .6241(3) .0760(2) .079(5) Uani ? ? 1.00000 ? ? C601 .8499(8) .5826(5) .0397(4) .214(12) Uani ? ? 1.00000 ? ? C602 .8668(5) .5876(6) .1102(3) .158(9) Uani ? ? 1.00000 ? ? O70 .3137(2) .8884(3) .18152(12) .095(4) Uani ? ? 1.00000 ? ? C70 .3620(3) .8763(3) .16130(15) .051(3) Uani ? ? 1.00000 ? ? C701 .3687(3) .9156(3) .12571(14) .048(3) Uani ? ? 1.00000 ? ? C702 .4188(3) .8261(3) .17250(17) .069(4) Uani ? ? 1.00000 ? ? O80 .3101(3) 1.4273(3) .20909(17) .130(5) Uani ? ? 1.00000 ? ? C80 .2821(4) 1.3738(5) .1951(3) .134(7) Uani ? ? 1.00000 ? ? C801 .3097(5) 1.3503(5) .1569(3) .143(8) Uani ? ? 1.00000 ? ? C802 .2305(5) 1.3298(7) .2121(3) .183(10) Uani ? ? 1.00000 ? ? O90 .4540(2) .4939(2) .15796(15) .086(3) Uani ? ? 1.00000 ? ? C90 .4239(5) .5324(5) .1766(3) .083(7) Uani ? ? .671(7) ? ? C901 .3670(4) .5793(5) .1657(4) .168(10) Uani ? ? 1.00000 ? ? C902 .4487(10) .5334(10) .2196(5) .182(16) Uani ? ? .671(7) ? ? C90' .4062(9) .5365(10) .1407(5) .065(11) Uani ? ? .329(7) ? ? C902' .4204(16) .5739(15) .1036(10) .16(3) Uani ? ? .329(7) ? ? O01 .2956(11) .9740(12) .2611(6) .248(9) Uiso ? ? .50000 ? ? H13 .52187 .71751 .08642 .04000 Uiso ? ? 1.00000 ? ? H142a .70048 .62968 .16168 .14200 Uiso ? ? 1.00000 ? ? H142b .70333 .71255 .16770 .14200 Uiso ? ? 1.00000 ? ? H142c .70975 .68075 .12789 .14200 Uiso ? ? 1.00000 ? ? H143a .59288 .57224 .13173 .18600 Uiso ? ? 1.00000 ? ? H143b .59841 .62029 .09648 .18600 Uiso ? ? 1.00000 ? ? H143c .52996 .62020 .11863 .18600 Uiso ? ? 1.00000 ? ? H144a .58901 .62647 .19376 .11400 Uiso ? ? 1.00000 ? ? H144b .52692 .67533 .18047 .11400 Uiso ? ? 1.00000 ? ? H144c .59372 .70941 .19917 .11400 Uiso ? ? 1.00000 ? ? H15 .64667 .81357 .16467 .04100 Uiso ? ? 1.00000 ? ? H1a .62883 .98970 .13172 .03300 Uiso ? ? 1.00000 ? ? H1b .67071 .94206 .16033 .03300 Uiso ? ? 1.00000 ? ? H23 .60806 .75908 -.07261 .03100 Uiso ? ? 1.00000 ? ? H242a .54482 .56974 -.08030 .12400 Uiso ? ? 1.00000 ? ? H242b .55132 .64924 -.09331 .12400 Uiso ? ? 1.00000 ? ? H242c .48684 .62512 -.07122 .12400 Uiso ? ? 1.00000 ? ? H243a .55812 .53689 -.01441 .09000 Uiso ? ? 1.00000 ? ? H243b .49791 .59044 -.00646 .09000 Uiso ? ? 1.00000 ? ? H243c .56861 .59541 .01627 .09000 Uiso ? ? 1.00000 ? ? H244a .66175 .57715 -.04639 .11500 Uiso ? ? 1.00000 ? ? H244b .67707 .63847 -.01774 .11500 Uiso ? ? 1.00000 ? ? H244c .66933 .65612 -.06005 .11500 Uiso ? ? 1.00000 ? ? H25 .50878 .70059 .02085 .03200 Uiso ? ? 1.00000 ? ? H2a .45325 .87602 .04521 .02900 Uiso ? ? 1.00000 ? ? H2b .43533 .79540 .05159 .02900 Uiso ? ? 1.00000 ? ? H33 .86789 .93216 -.03227 .03500 Uiso ? ? 1.00000 ? ? H342a .86072 .75038 -.12376 .12300 Uiso ? ? 1.00000 ? ? H342b .81829 .81929 -.13436 .12300 Uiso ? ? 1.00000 ? ? H342c .78370 .75823 -.11178 .12300 Uiso ? ? 1.00000 ? ? H343a .89389 .72455 -.05629 .08500 Uiso ? ? 1.00000 ? ? H343b .81756 .73763 -.04428 .08500 Uiso ? ? 1.00000 ? ? H343c .87881 .78194 -.02607 .08500 Uiso ? ? 1.00000 ? ? H344a .95551 .82048 -.09386 .08400 Uiso ? ? 1.00000 ? ? H344b .94087 .87267 -.06118 .08400 Uiso ? ? 1.00000 ? ? H344c .91843 .89370 -.10180 .08400 Uiso ? ? 1.00000 ? ? H35 .71176 .83301 -.09179 .03400 Uiso ? ? 1.00000 ? ? H3a .57522 .94583 -.06553 .02800 Uiso ? ? 1.00000 ? ? H3b .59513 .88704 -.09413 .02800 Uiso ? ? 1.00000 ? ? H41 .685(2) 1.099(2) -.0276(12) .051(14) Uiso ? ? 1.00000 ? ? H43 .88591 1.23487 -.08985 .03600 Uiso ? ? 1.00000 ? ? H442a 1.05773 1.15624 -.10786 .13300 Uiso ? ? 1.00000 ? ? H442b .98345 1.18650 -.11766 .13300 Uiso ? ? 1.00000 ? ? H442c .99373 1.10456 -.11049 .13300 Uiso ? ? 1.00000 ? ? H443a 1.09000 1.11894 -.04325 .12300 Uiso ? ? 1.00000 ? ? H443b 1.02832 1.06445 -.04226 .12300 Uiso ? ? 1.00000 ? ? H443c 1.03538 1.12476 -.01230 .12300 Uiso ? ? 1.00000 ? ? H444a 1.06911 1.24785 -.05503 .12300 Uiso ? ? 1.00000 ? ? H444b 1.01305 1.24809 -.02468 .12300 Uiso ? ? 1.00000 ? ? H444c .99397 1.27603 -.06462 .12300 Uiso ? ? 1.00000 ? ? H45 .92687 1.07326 -.01680 .03400 Uiso ? ? 1.00000 ? ? H4a .83604 1.01821 .01666 .03100 Uiso ? ? 1.00000 ? ? H4b .76136 1.05153 .01619 .03100 Uiso ? ? 1.00000 ? ? H51 .679(2) 1.252(2) -.0320(12) .044(13) Uiso ? ? 1.00000 ? ? H53 .76322 1.50499 -.03493 .03700 Uiso ? ? 1.00000 ? ? H542a .85449 1.53366 -.14939 .09200 Uiso ? ? 1.00000 ? ? H542b .77699 1.51871 -.14007 .09200 Uiso ? ? 1.00000 ? ? H542c .82621 1.45516 -.14957 .09200 Uiso ? ? 1.00000 ? ? H543a .95283 1.49497 -.10379 .08300 Uiso ? ? 1.00000 ? ? H543b .92327 1.41699 -.10364 .08300 Uiso ? ? 1.00000 ? ? H543c .93474 1.45860 -.06631 .08300 Uiso ? ? 1.00000 ? ? H544a .87590 1.59930 -.09009 .08400 Uiso ? ? 1.00000 ? ? H544b .85990 1.56391 -.05207 .08400 Uiso ? ? 1.00000 ? ? H544c .79875 1.58731 -.07918 .08400 Uiso ? ? 1.00000 ? ? H55 .81301 1.35797 -.11301 .03400 Uiso ? ? 1.00000 ? ? H5a .70021 1.22300 -.08705 .03300 Uiso ? ? 1.00000 ? ? H5b .75836 1.24277 -.11448 .03300 Uiso ? ? 1.00000 ? ? H61 .632(2) 1.444(2) .1007(12) .044(13) Uiso ? ? 1.00000 ? ? H63 .84832 1.36436 .12642 .03500 Uiso ? ? 1.00000 ? ? H642a 1.00151 1.36445 .03131 .06800 Uiso ? ? 1.00000 ? ? H642b .96006 1.43029 .04566 .06800 Uiso ? ? 1.00000 ? ? H642c .92983 1.38510 .01235 .06800 Uiso ? ? 1.00000 ? ? H643a .95687 1.23826 .04209 .06400 Uiso ? ? 1.00000 ? ? H643b .88548 1.25932 .02294 .06400 Uiso ? ? 1.00000 ? ? H643c .88772 1.22647 .06282 .06400 Uiso ? ? 1.00000 ? ? H644a 1.00765 1.31072 .09513 .06000 Uiso ? ? 1.00000 ? ? H644b .93997 1.29939 .11720 .06000 Uiso ? ? 1.00000 ? ? H644c .96755 1.37682 .11022 .06000 Uiso ? ? 1.00000 ? ? H65 .81565 1.37013 .01446 .03500 Uiso ? ? 1.00000 ? ? H6a .64189 1.39798 .01104 .04300 Uiso ? ? 1.00000 ? ? H6b .67435 1.47470 .01003 .04300 Uiso ? ? 1.00000 ? ? H71 .553(2) 1.437(2) .1524(11) .042(12) Uiso ? ? 1.00000 ? ? H73 .57215 1.22019 .21098 .04000 Uiso ? ? 1.00000 ? ? H742a .73446 1.07672 .19027 .12100 Uiso ? ? 1.00000 ? ? H742b .74315 1.14077 .16292 .12100 Uiso ? ? 1.00000 ? ? H742c .66900 1.11026 .16995 .12100 Uiso ? ? 1.00000 ? ? H743a .79998 1.14678 .24027 .11500 Uiso ? ? 1.00000 ? ? H743b .77686 1.22454 .25012 .11500 Uiso ? ? 1.00000 ? ? H743c .80842 1.20874 .21164 .11500 Uiso ? ? 1.00000 ? ? H744a .68434 1.09532 .25199 .16400 Uiso ? ? 1.00000 ? ? H744b .61692 1.12578 .23219 .16400 Uiso ? ? 1.00000 ? ? H744c .65535 1.16997 .26354 .16400 Uiso ? ? 1.00000 ? ? H75 .76247 1.29039 .17981 .04300 Uiso ? ? 1.00000 ? ? H7a .70264 1.46208 .14978 .04100 Uiso ? ? 1.00000 ? ? H7b .76908 1.42305 .16590 .04100 Uiso ? ? 1.00000 ? ? H81 .469(2) 1.150(2) .1483(12) .052(14) Uiso ? ? 1.00000 ? ? H83 .35571 1.12100 .25180 .03800 Uiso ? ? 1.00000 ? ? H842a .40013 1.19779 .34775 .08200 Uiso ? ? 1.00000 ? ? H842b .46015 1.21121 .32045 .08200 Uiso ? ? 1.00000 ? ? H842c .41289 1.14342 .31574 .08200 Uiso ? ? 1.00000 ? ? H843a .34780 1.32021 .33283 .08700 Uiso ? ? 1.00000 ? ? H843b .33363 1.34278 .29152 .08700 Uiso ? ? 1.00000 ? ? H843c .41015 1.33398 .30710 .08700 Uiso ? ? 1.00000 ? ? H844a .27256 1.21315 .32431 .08100 Uiso ? ? 1.00000 ? ? H844b .28692 1.15662 .29355 .08100 Uiso ? ? 1.00000 ? ? H844c .25675 1.23176 .28260 .08100 Uiso ? ? 1.00000 ? ? H85 .42878 1.32617 .24846 .03900 Uiso ? ? 1.00000 ? ? H8a .47276 1.32797 .15676 .04200 Uiso ? ? 1.00000 ? ? H8b .47875 1.37084 .19396 .04200 Uiso ? ? 1.00000 ? ? H91 .515(3) 1.021(3) .1220(14) .064(16) Uiso ? ? 1.00000 ? ? H93 .62187 .91244 .22123 .04000 Uiso ? ? 1.00000 ? ? H942a .47543 .86199 .31646 .10600 Uiso ? ? 1.00000 ? ? H942b .45903 .84443 .27469 .10600 Uiso ? ? 1.00000 ? ? H942c .43313 .91635 .29157 .10600 Uiso ? ? 1.00000 ? ? H943a .56556 .95937 .33326 .11800 Uiso ? ? 1.00000 ? ? H943b .52389 1.01457 .30859 .11800 Uiso ? ? 1.00000 ? ? H943c .60276 1.00086 .30197 .11800 Uiso ? ? 1.00000 ? ? H944a .60111 .84186 .30808 .08400 Uiso ? ? 1.00000 ? ? H944b .64077 .88011 .27659 .08400 Uiso ? ? 1.00000 ? ? H944c .58427 .82234 .26658 .08400 Uiso ? ? 1.00000 ? ? H95 .43833 1.00177 .25032 .04000 Uiso ? ? 1.00000 ? ? H9a .39197 1.07218 .16136 .03500 Uiso ? ? 1.00000 ? ? H9b .35938 1.04601 .19806 .03500 Uiso ? ? 1.00000 ? ? H101a .60356 1.28008 .08973 .06800 Uiso ? ? .863(2) ? ? H101b .62712 1.21374 .11345 .06800 Uiso ? ? .863(2) ? ? H101c .55242 1.21440 .09450 .06800 Uiso ? ? .863(2) ? ? H102a .75469 1.18241 .04451 .05700 Uiso ? ? .863(2) ? ? H102b .73952 1.18350 .08679 .05700 Uiso ? ? .863(2) ? ? H102c .73586 1.25339 .06317 .05700 Uiso ? ? .863(2) ? ? H101'a .60198 1.25852 .07004 .06800 Uiso ? ? .137(2) ? ? H101'b .61444 1.25636 .11309 .06800 Uiso ? ? .137(2) ? ? H101'c .55335 1.21171 .09412 .06800 Uiso ? ? .137(2) ? ? H102'a .71814 1.19059 .03731 .05700 Uiso ? ? .137(2) ? ? H102'b .76673 1.17983 .07257 .05700 Uiso ? ? .137(2) ? ? H102'c .72806 1.25356 .06752 .05700 Uiso ? ? .137(2) ? ? H201a .75364 .87779 .11269 .07100 Uiso ? ? .598(2) ? ? H201b .80014 .88775 .07839 .07100 Uiso ? ? .598(2) ? ? H201c .78951 .81151 .09515 .07100 Uiso ? ? .598(2) ? ? H202a .75740 .82961 .01098 .08900 Uiso ? ? .598(2) ? ? H202b .68638 .78962 .00497 .08900 Uiso ? ? .598(2) ? ? H202c .74556 .75840 .03087 .08900 Uiso ? ? .598(2) ? ? H201'a .72638 .85757 .10418 .07200 Uiso ? ? .402(2) ? ? H201'b .79903 .89272 .09836 .07200 Uiso ? ? .402(2) ? ? H201'c .78994 .81083 .08942 .07200 Uiso ? ? .402(2) ? ? H202'a .73250 .81035 -.00218 .09400 Uiso ? ? .402(2) ? ? H202'b .67285 .79346 .02485 .09400 Uiso ? ? .402(2) ? ? H202'c .74556 .75840 .03087 .09400 Uiso ? ? .402(2) ? ? H301a .86353 1.05416 -.11420 .10900 Uiso ? ? 1.00000 ? ? H301b .80769 .99324 -.11438 .10900 Uiso ? ? 1.00000 ? ? H301c .79357 1.06417 -.13628 .10900 Uiso ? ? 1.00000 ? ? H302a .80272 1.00283 -.21261 .20200 Uiso ? ? 1.00000 ? ? H302b .76710 .95413 -.18359 .20200 Uiso ? ? 1.00000 ? ? H302c .83151 .92639 -.20366 .20200 Uiso ? ? 1.00000 ? ? H401a .94633 1.04463 .11772 .42200 Uiso ? ? 1.00000 ? ? H401b .87594 1.07568 .10166 .42200 Uiso ? ? 1.00000 ? ? H401c .87697 1.02242 .13634 .42200 Uiso ? ? 1.00000 ? ? H402a .96364 1.07139 .19264 .54600 Uiso ? ? 1.00000 ? ? H402b .91982 1.13658 .20578 .54600 Uiso ? ? 1.00000 ? ? H402c .98791 1.14986 .18612 .54600 Uiso ? ? 1.00000 ? ? H501a .77160 .93522 .23347 .28600 Uiso ? ? 1.00000 ? ? H501b .84270 .97601 .23555 .28600 Uiso ? ? 1.00000 ? ? H501c .83633 .90721 .26060 .28600 Uiso ? ? 1.00000 ? ? H502a .91729 .82827 .18706 .41600 Uiso ? ? 1.00000 ? ? H502b .92584 .84671 .22925 .41600 Uiso ? ? 1.00000 ? ? H502c .94332 .90404 .19961 .41600 Uiso ? ? 1.00000 ? ? H601a .89618 .57071 .03790 .28200 Uiso ? ? 1.00000 ? ? H601b .83130 .60952 .01985 .28200 Uiso ? ? 1.00000 ? ? H601c .82182 .53788 .04153 .28200 Uiso ? ? 1.00000 ? ? H602a .85523 .53568 .10834 .21400 Uiso ? ? 1.00000 ? ? H602b .84715 .60581 .13145 .21400 Uiso ? ? 1.00000 ? ? H602c .91631 .59030 .11143 .21400 Uiso ? ? 1.00000 ? ? H701a .37682 .88172 .10639 .07100 Uiso ? ? 1.00000 ? ? H701b .40791 .94740 .12817 .07100 Uiso ? ? 1.00000 ? ? H701c .32645 .94189 .11954 .07100 Uiso ? ? 1.00000 ? ? H702a .42368 .78830 .15447 .10200 Uiso ? ? 1.00000 ? ? H702b .40945 .80349 .19613 .10200 Uiso ? ? 1.00000 ? ? H702c .46278 .85047 .17526 .10200 Uiso ? ? 1.00000 ? ? H801a .34724 1.38299 .14863 .20500 Uiso ? ? 1.00000 ? ? H801b .27481 1.35063 .13666 .20500 Uiso ? ? 1.00000 ? ? H801c .33069 1.30282 .15710 .20500 Uiso ? ? 1.00000 ? ? H802a .19786 1.35875 .22470 .24100 Uiso ? ? 1.00000 ? ? H802b .20474 1.29879 .19481 .24100 Uiso ? ? 1.00000 ? ? H802c .25305 1.29798 .22975 .24100 Uiso ? ? 1.00000 ? ? H901a .33951 .59049 .18594 .19400 Uiso ? ? .671(7) ? ? H901b .33867 .55559 .14654 .19400 Uiso ? ? .671(7) ? ? H901c .38512 .62396 .15525 .19400 Uiso ? ? .671(7) ? ? H902a .41836 .50291 .23207 .26500 Uiso ? ? .671(7) ? ? H902b .49493 .51699 .22072 .26500 Uiso ? ? .671(7) ? ? H902c .44397 .58250 .22912 .26500 Uiso ? ? .671(7) ? ? H901'a .40107 .60223 .18250 .24900 Uiso ? ? .329(7) ? ? H901'b .33954 .54753 .17924 .24900 Uiso ? ? .329(7) ? ? H901'c .34179 .61575 .15215 .24900 Uiso ? ? .329(7) ? ? H902'a .42632 .62081 .10993 .23600 Uiso ? ? .329(7) ? ? H902'b .36989 .56981 .09212 .23600 Uiso ? ? .329(7) ? ? H902'c .44852 .54790 .09201 .23600 Uiso ? ? .329(7) ? ? 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 .01957(10) .01717(9) .02078(9) .00089(9) .00365(6) .00135(9) O11 .0238(15) .0210(14) .0216(13) .0021(11) .0041(11) .0023(11) C11 .020(2) .024(2) .026(2) .0030(16) .0119(16) .0025(16) C12 .024(2) .024(2) .023(2) .0034(16) .0107(16) .0015(16) C13 .040(3) .024(2) .031(2) .0032(19) .017(2) .0028(17) C14 .044(3) .028(2) .026(2) .009(2) .011(2) .0076(17) C141 .070(4) .036(3) .041(3) .016(3) .000(3) .010(2) C142 .087(5) .074(5) .154(7) .044(4) .034(5) .063(5) C143 .245(11) .035(3) .088(5) .042(5) -.046(6) .002(4) C144 .100(5) .070(4) .074(4) .006(4) .016(4) .043(4) C15 .035(3) .041(3) .022(2) .011(2) .0051(18) .0033(18) C16 .021(2) .032(2) .0204(19) .0055(16) .0085(16) .0028(16) C1 .021(2) .034(2) .026(2) .0012(17) .0011(17) .0017(17) O21 .0228(15) .0169(13) .0209(14) .0021(10) .0047(11) .0004(10) C21 .0165(19) .0157(18) .026(2) .0021(14) -.0019(16) -.0041(15) C22 .021(2) .0194(19) .024(2) .0019(15) -.0030(16) .0015(15) C23 .026(2) .027(2) .025(2) .0026(17) .0008(17) -.0030(16) C24 .030(2) .020(2) .027(2) .0049(16) .0018(17) -.0006(16) C241 .048(3) .021(2) .043(3) .005(2) .009(2) -.0019(19) C242 .152(7) .042(3) .064(4) .021(4) -.026(4) -.026(3) C243 .070(4) .023(3) .091(4) .002(3) .027(3) .003(3) C244 .054(4) .026(3) .186(8) .012(3) .051(4) .006(4) C25 .028(2) .020(2) .030(2) -.0004(16) .0023(17) .0038(16) C26 .021(2) .022(2) .0227(18) .0033(15) -.0021(15) -.0024(15) C2 .024(2) .020(2) .028(2) -.0014(16) .0079(17) .0001(16) O31 .0213(14) .0201(14) .0238(13) .0009(10) .0057(11) .0002(10) C31 .021(2) .0182(18) .0224(19) .0022(15) .0079(16) .0050(15) C32 .028(2) .0232(19) .021(2) .0014(16) .0011(17) .0036(15) C33 .020(2) .028(2) .034(2) .0041(17) .0040(17) .0034(18) C34 .029(2) .026(2) .035(2) .0065(17) .0095(19) .0009(18) C341 .028(2) .036(3) .054(3) .009(2) .009(2) -.006(2) C342 .056(4) .116(6) .081(5) .043(4) .003(3) -.054(4) C343 .051(3) .034(3) .090(4) .020(2) .024(3) .006(3) C344 .040(3) .044(3) .083(4) .015(2) .031(3) .005(3) C35 .032(2) .022(2) .029(2) .0006(17) .0090(18) -.0016(16) C36 .026(2) .023(2) .0195(19) .0012(16) .0072(16) .0046(15) C3 .026(2) .0192(19) .0205(19) .0050(15) .0030(16) -.0003(15) O41 .0181(14) .0226(14) .0399(16) .0003(11) .0090(12) .0064(12) C41 .024(2) .023(2) .027(2) -.0010(16) .0052(17) -.0018(16) C42 .026(2) .022(2) .027(2) -.0013(16) .0063(17) -.0005(16) C43 .033(2) .030(2) .026(2) -.0068(18) .0073(18) .0018(17) C44 .024(2) .036(2) .034(2) -.0027(18) .0072(18) -.0037(19) C441 .022(2) .057(3) .056(3) -.006(2) .007(2) .011(3) C442 .029(3) .220(10) .058(4) .003(4) .023(3) -.006(5) C443 .031(3) .138(7) .102(5) .009(4) .014(3) .051(5) C444 .041(4) .100(6) .143(7) -.031(4) .014(4) -.011(5) C45 .022(2) .033(2) .029(2) .0022(17) .0014(18) -.0027(18) C46 .026(2) .026(2) .021(2) -.0029(16) .0044(16) -.0038(16) C4 .021(2) .026(2) .027(2) .0026(16) .0021(17) .0004(17) O51 .0341(18) .0311(16) .0379(17) -.0023(13) .0138(14) .0062(13) C51 .025(2) .027(2) .026(2) .0025(17) .0033(17) .0073(17) C52 .025(2) .031(2) .027(2) .0067(17) -.0003(17) .0052(17) C53 .028(2) .022(2) .040(2) .0058(17) -.0028(19) -.0004(18) C54 .029(2) .025(2) .032(2) -.0012(17) -.0012(18) .0061(17) C541 .041(3) .029(2) .052(3) -.005(2) .011(2) .006(2) C542 .083(4) .049(3) .058(3) -.017(3) .016(3) .014(3) C543 .039(3) .044(3) .087(4) -.011(2) .015(3) -.005(3) C544 .057(4) .031(3) .086(4) -.013(2) .018(3) -.005(3) C55 .029(2) .029(2) .024(2) .0000(17) .0041(17) .0022(17) C56 .025(2) .024(2) .027(2) -.0004(16) -.0008(17) .0028(16) C5 .031(2) .027(2) .022(2) -.0051(18) .0056(17) .0017(16) O61 .0327(18) .046(2) .0335(17) .0070(15) .0126(14) -.0004(14) C61 .027(2) .026(2) .029(2) .0006(17) .0094(18) -.0005(17) C62 .029(2) .025(2) .033(2) -.0064(17) .0062(18) -.0032(17) C63 .026(2) .029(2) .026(2) -.0030(17) .0023(17) -.0015(17) C64 .027(2) .023(2) .032(2) -.0051(17) .0034(18) -.0003(17) C641 .029(2) .036(2) .033(2) .0055(19) .0050(19) -.0068(19) C642 .025(3) .058(3) .054(3) .004(2) .011(2) .004(3) C643 .034(3) .045(3) .054(3) .006(2) -.000(2) -.016(2) C644 .027(2) .055(3) .038(3) .007(2) -.001(2) -.014(2) C65 .030(2) .027(2) .024(2) .0020(17) .0076(17) -.0037(16) C66 .028(2) .024(2) .027(2) .0006(17) .0032(17) -.0014(16) C6 .033(3) .037(2) .031(2) .012(2) .001(2) .001(2) O71 .0352(18) .0300(16) .048(2) .0032(13) .0173(15) .0037(14) C71 .037(3) .029(2) .023(2) -.0007(18) .0077(18) -.0063(17) C72 .027(2) .031(2) .029(2) -.0019(18) .0078(18) -.0036(18) C73 .032(2) .037(2) .030(2) -.006(2) .0028(19) .0012(19) C74 .032(3) .042(3) .033(2) -.001(2) -.004(2) .003(2) C741 .039(3) .050(3) .055(3) .002(2) -.003(2) .016(3) C742 .113(6) .048(4) .099(5) .015(4) -.035(5) -.004(4) C743 .053(4) .057(4) .122(6) .004(3) -.037(4) .013(4) C744 .072(5) .128(7) .154(8) .031(5) .037(5) .103(6) C75 .029(2) .040(3) .034(2) .001(2) .004(2) .001(2) C76 .031(2) .035(2) .025(2) -.0085(19) .0073(18) -.0066(18) C7 .031(2) .038(2) .028(2) -.008(2) .0102(19) -.0056(19) O81 .0405(18) .0368(17) .0253(15) -.0003(14) .0103(13) .0000(13) C81 .026(2) .035(2) .0190(19) .0058(18) .0038(16) .0005(17) C82 .021(2) .033(2) .022(2) .0014(17) .0007(16) .0005(17) C83 .028(2) .032(2) .028(2) .0013(18) .0087(18) -.0003(18) C84 .031(2) .036(2) .029(2) .0029(19) .0097(18) -.0004(18) C841 .049(3) .041(3) .027(2) -.003(2) .018(2) -.004(2) C842 .072(4) .063(4) .029(3) -.002(3) .009(3) .001(2) C843 .081(4) .050(3) .044(3) -.000(3) .032(3) -.012(2) C844 .052(3) .068(4) .048(3) -.006(3) .027(3) -.011(3) C85 .031(2) .034(2) .030(2) .0005(19) .0045(19) -.0033(18) C86 .020(2) .031(2) .028(2) -.0001(17) .0075(17) .0030(17) C8 .035(3) .033(2) .033(2) -.000(2) .013(2) .0040(19) O91 .0394(18) .0334(16) .0189(14) .0109(13) .0040(12) -.0003(12) C91 .031(2) .030(2) .0207(18) .0007(17) .0006(16) .0002(16) C92 .024(2) .032(2) .026(2) -.0004(17) .0005(17) -.0038(17) C93 .032(2) .036(2) .025(2) .0055(19) -.0018(18) -.0023(18) C94 .034(3) .042(3) .020(2) .003(2) .0005(18) .0020(18) C941 .049(3) .053(3) .020(2) .009(2) .004(2) .005(2) C942 .069(4) .105(5) .053(4) .005(4) .010(3) .042(4) C943 .143(7) .064(4) .030(3) .013(4) -.017(3) .002(3) C944 .073(4) .069(4) .031(3) .016(3) .002(3) .017(3) C95 .036(2) .035(2) .025(2) -.000(2) .0067(17) .001(2) C96 .029(2) .030(2) .022(2) .0018(17) .0019(17) -.0040(16) C9 .023(2) .035(2) .024(2) .0010(18) .0045(17) .0011(17) O10 .0319(17) .0246(15) .0367(16) -.0040(12) .0032(13) -.0067(13) S10 .0328(7) .0235(6) .0318(7) -.0028(5) -.0016(5) -.0002(5) S10' .049(6) .036(5) .043(5) -.005(4) -.006(4) -.007(4) C101 .045(3) .051(3) .068(4) -.001(3) .013(3) -.026(3) C102 .030(3) .041(3) .065(3) -.011(2) .002(2) -.014(2) O20 .0362(19) .049(2) .0431(19) .0234(15) .0187(15) .0213(15) S20 .0267(10) .0329(10) .0317(10) .0078(8) .0048(7) .0080(8) S20' .0324(16) .0445(17) .0390(16) .0142(13) .0082(13) .0158(13) C201 .045(3) .073(4) .058(3) .021(3) -.015(3) -.010(3) C202 .120(6) .039(3) .092(5) .023(4) -.059(4) -.011(3) O30 .069(3) .126(5) .143(5) .029(3) .022(3) -.004(4) C30 .064(4) .070(4) .092(5) .019(4) .002(3) .020(4) C301 .072(5) .063(4) .094(5) .015(3) .007(4) .017(4) C302 .121(8) .177(10) .140(9) -.012(7) -.025(7) -.041(8) O40 .207(8) .193(8) .244(9) .072(6) .111(7) .118(7) C40 .179(11) .230(14) .41(2) .111(10) .227(14) .201(15) C401 .30(2) .103(10) .58(4) .010(12) .18(2) -.055(15) C402 .32(2) .54(3) .30(2) .36(2) .062(17) .02(2) O50 .335(13) .64(3) .210(9) .333(16) -.204(10) -.182(13) C50 .121(8) .273(14) .070(5) .048(8) -.029(5) .028(7) C501 .259(15) .300(17) .103(8) .137(13) .047(9) .103(10) C502 .181(12) .56(3) .156(11) .224(16) .064(9) .202(15) O60 .088(3) .061(3) .100(3) .035(2) .022(3) .025(2) C60 .050(4) .054(4) .135(6) -.002(3) .007(4) .034(4) C601 .313(17) .092(8) .231(14) .037(9) -.090(12) -.082(8) C602 .137(9) .150(9) .187(10) .045(7) .006(7) .096(8) O70 .070(3) .138(4) .078(3) .025(3) .037(3) .031(3) C70 .041(3) .062(4) .051(3) -.000(3) .012(2) -.006(3) C701 .041(3) .056(3) .047(3) -.006(2) .007(2) -.011(3) C702 .067(4) .070(4) .071(4) .003(3) .021(3) .003(3) O80 .137(5) .117(5) .135(5) .007(4) .000(4) .031(4) C80 .087(6) .115(7) .195(10) -.005(5) -.066(6) .064(7) C801 .116(7) .128(8) .178(10) .014(6) -.059(7) -.020(7) C802 .098(7) .250(14) .196(11) -.070(8) -.053(7) .133(10) O90 .060(3) .062(3) .138(4) .010(2) .034(3) .019(3) C90 .048(6) .043(5) .161(11) -.014(4) .062(6) -.026(6) C901 .065(6) .090(7) .351(17) .013(5) .030(8) .023(8) C902 .222(19) .180(15) .150(14) -.145(15) .079(13) -.052(12) C90' .052(11) .085(13) .059(11) .052(10) .016(9) .006(10) C902' .16(3) .10(2) .21(3) .022(19) -.13(2) -.06(2) # 5. Molecular Geometry #---------------------- 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 #<< enter YES for value to be published Eu O11 . . 2.277(3) ? Eu O21 . . 2.307(2) ? Eu O31 . . 2.271(3) ? Eu O10 . . 2.302(3) ? Eu O20 . . 2.321(3) ? Eu O21 . '3 675' 2.313(2) ? O11 C11 . . 1.357(4) ? C11 C12 . . 1.397(5) ? C11 C16 . . 1.412(5) ? C12 C13 . . 1.401(6) ? C12 C2 . . 1.524(5) ? C13 C14 . . 1.381(6) ? C13 H13 . . .968(4) ? C14 C141 . . 1.542(6) ? C14 C15 . . 1.375(6) ? C141 C142 . . 1.494(9) ? C141 C143 . . 1.518(9) ? C141 C144 . . 1.523(8) ? C142 H142a . . .962(7) ? C142 H142b . . .974(8) ? C142 H142c . . .939(8) ? C143 H143a . . .952(7) ? C143 H143b . . .967(8) ? C143 H143c . . .957(11) ? C144 H144a . . .956(7) ? C144 H144b . . .941(7) ? C144 H144c . . .960(7) ? C15 C16 . . 1.375(6) ? C15 H15 . . .965(4) ? C16 C1 . . 1.508(6) ? C1 C92 . . 1.526(6) ? C1 H1a . . .958(4) ? C1 H1b . . .958(4) ? O21 C21 . . 1.363(4) ? C21 C22 . . 1.410(5) ? C21 C26 . . 1.379(5) ? C22 C23 . . 1.393(5) ? C22 C3 . . 1.521(5) ? C23 C24 . . 1.402(5) ? C23 H23 . . .962(4) ? C24 C241 . . 1.524(6) ? C24 C25 . . 1.403(6) ? C241 C242 . . 1.533(8) ? C241 C243 . . 1.511(7) ? C241 C244 . . 1.481(8) ? C242 H242a . . .956(6) ? C242 H242b . . .955(6) ? C242 H242c . . .964(8) ? C243 H243a . . .951(5) ? C243 H243b . . .965(6) ? C243 H243c . . .967(6) ? C244 H244a . . .956(5) ? C244 H244b . . .962(8) ? C244 H244c . . .955(7) ? C25 C26 . . 1.385(5) ? C25 H25 . . .958(4) ? C26 C2 . . 1.535(5) ? C2 H2a . . .959(4) ? C2 H2b . . .957(4) ? O31 C31 . . 1.356(4) ? O31 H41 . . 1.67(4) ? C31 C32 . . 1.401(5) ? C31 C36 . . 1.405(5) ? C32 C33 . . 1.382(6) ? C32 C4 . . 1.519(5) ? C33 C34 . . 1.383(6) ? C33 H33 . . .965(4) ? C34 C341 . . 1.544(6) ? C34 C35 . . 1.394(6) ? C341 C342 . . 1.494(8) ? C341 C343 . . 1.536(7) ? C341 C344 . . 1.519(7) ? C342 H342a . . .957(7) ? C342 H342b . . .952(7) ? C342 H342c . . .968(6) ? C343 H343a . . .952(5) ? C343 H343b . . .948(5) ? C343 H343c . . .977(6) ? C344 H344a . . .950(5) ? C344 H344b . . .969(6) ? C344 H344c . . .951(5) ? C35 C36 . . 1.393(6) ? C35 H35 . . .967(4) ? C36 C3 . . 1.495(5) ? C3 H3a . . .954(4) ? C3 H3b . . .961(4) ? O41 C41 . . 1.376(5) ? O41 H41 . . .93(4) ? C41 C42 . . 1.400(5) ? C41 C46 . . 1.391(5) ? C42 C43 . . 1.395(6) ? C42 C5 . . 1.504(5) ? C43 C44 . . 1.387(6) ? C43 H43 . . .963(4) ? C44 C441 . . 1.515(6) ? C44 C45 . . 1.397(6) ? C441 C442 . . 1.464(8) ? C441 C443 . . 1.513(9) ? C441 C444 . . 1.569(9) ? C442 H442a . . .958(6) ? C442 H442b . . .946(8) ? C442 H442c . . .984(9) ? C443 H443a . . .953(6) ? C443 H443b . . .950(8) ? C443 H443c . . .965(7) ? C444 H444a . . .950(6) ? C444 H444b . . .988(8) ? C444 H444c . . .932(7) ? C45 C46 . . 1.387(6) ? C45 H45 . . .962(4) ? C46 C4 . . 1.515(5) ? C4 H4a . . .960(4) ? C4 H4b . . .961(4) ? O51 C51 . . 1.375(5) ? O51 H51 . . .78(4) ? C51 C52 . . 1.386(6) ? C51 C56 . . 1.391(6) ? C52 C53 . . 1.396(6) ? C52 C6 . . 1.500(6) ? C53 C54 . . 1.395(6) ? C53 H53 . . .962(4) ? C54 C541 . . 1.527(6) ? C54 C55 . . 1.393(6) ? C541 C542 . . 1.534(7) ? C541 C543 . . 1.541(7) ? C541 C544 . . 1.520(7) ? C542 H542a . . .950(6) ? C542 H542b . . .969(6) ? C542 H542c . . .949(6) ? C543 H543a . . .945(6) ? C543 H543b . . .963(6) ? C543 H543c . . .960(6) ? C544 H544a . . .959(6) ? C544 H544b . . .953(6) ? C544 H544c . . .953(5) ? C55 C56 . . 1.394(6) ? C55 H55 . . .963(4) ? C56 C5 . . 1.516(5) ? C5 H5a . . .956(4) ? C5 H5b . . .966(4) ? O61 C61 . . 1.360(5) ? O61 H61 . . .75(4) ? C61 C62 . . 1.385(6) ? C61 C66 . . 1.413(6) ? C62 C63 . . 1.389(6) ? C62 C7 . . 1.516(6) ? C63 C64 . . 1.394(6) ? C63 H63 . . .962(4) ? C64 C641 . . 1.524(6) ? C64 C65 . . 1.390(6) ? C641 C642 . . 1.531(7) ? C641 C643 . . 1.530(7) ? C641 C644 . . 1.532(6) ? C642 H642a . . .959(5) ? C642 H642b . . .954(5) ? C642 H642c . . .959(5) ? C643 H643a . . .958(5) ? C643 H643b . . .952(5) ? C643 H643c . . .958(5) ? C644 H644a . . .956(5) ? C644 H644b . . .960(5) ? C644 H644c . . .953(5) ? C65 C66 . . 1.385(6) ? C65 H65 . . .965(4) ? C66 C6 . . 1.506(6) ? C6 H6a . . .966(4) ? C6 H6b . . .958(4) ? O71 C71 . . 1.380(5) ? O71 H71 . . .60(4) ? C71 C72 . . 1.388(6) ? C71 C76 . . 1.392(6) ? C72 C73 . . 1.380(6) ? C72 C8 . . 1.530(6) ? C73 C74 . . 1.397(6) ? C73 H73 . . .961(4) ? C74 C741 . . 1.534(7) ? C74 C75 . . 1.397(6) ? C741 C742 . . 1.521(9) ? C741 C743 . . 1.514(8) ? C741 C744 . . 1.510(10) ? C742 H742a . . .957(7) ? C742 H742b . . .989(7) ? C742 H742c . . .951(7) ? C743 H743a . . .958(6) ? C743 H743b . . .952(7) ? C743 H743c . . .962(7) ? C744 H744a . . .961(8) ? C744 H744b . . .950(7) ? C744 H744c . . .961(9) ? C75 C76 . . 1.384(6) ? C75 H75 . . .963(4) ? C76 C7 . . 1.521(6) ? C7 H7a . . .961(4) ? C7 H7b . . .954(4) ? O81 C81 . . 1.379(5) ? O81 H81 . . .75(4) ? C81 C82 . . 1.386(6) ? C81 C86 . . 1.389(6) ? C82 C83 . . 1.388(6) ? C82 C9 . . 1.521(6) ? C83 C84 . . 1.385(6) ? C83 H83 . . .969(4) ? C84 C841 . . 1.530(6) ? C84 C85 . . 1.379(6) ? C841 C842 . . 1.540(7) ? C841 C843 . . 1.524(7) ? C841 C844 . . 1.544(7) ? C842 H842a . . .941(5) ? C842 H842b . . .959(6) ? C842 H842c . . .961(6) ? C843 H843a . . .960(5) ? C843 H843b . . .943(5) ? C843 H843c . . .962(6) ? C844 H844a . . .945(5) ? C844 H844b . . .958(6) ? C844 H844c . . .957(5) ? C85 C86 . . 1.407(6) ? C85 H85 . . .973(4) ? C86 C8 . . 1.495(6) ? C8 H8a . . .966(4) ? C8 H8b . . .956(4) ? O91 C91 . . 1.374(5) ? O91 H91 . . .72(5) ? C91 C92 . . 1.399(6) ? C91 C96 . . 1.380(6) ? C92 C93 . . 1.388(6) ? C93 C94 . . 1.387(6) ? C93 H93 . . .967(4) ? C94 C941 . . 1.528(6) ? C94 C95 . . 1.391(6) ? C941 C942 . . 1.538(8) ? C941 C943 . . 1.523(8) ? C941 C944 . . 1.534(8) ? C942 H942a . . .961(6) ? C942 H942b . . .959(7) ? C942 H942c . . .953(7) ? C943 H943a . . .945(6) ? C943 H943b . . .947(7) ? C943 H943c . . .964(8) ? C944 H944a . . .952(5) ? C944 H944b . . .956(6) ? C944 H944c . . .953(5) ? C95 C96 . . 1.392(6) ? C95 H95 . . .966(4) ? C96 C9 . . 1.528(6) ? C9 H9a . . .950(4) ? C9 H9b . . .957(4) ? O10 S10 . . 1.529(3) ? O10 S10' . . 1.567(9) ? S10 S10' . . 1.407(9) ? S10 C101 . . 1.749(6) ? S10 C102 . . 1.774(5) ? S10 H101'a . . 1.5786(12) ? S10 H102'a . . 1.6872(13) ? S10' C101 . . 1.584(11) ? S10' C102 . . 1.849(11) ? S10' H101b . . 1.409(9) ? C101 H101a . . .957(5) ? C101 H101b . . .951(5) ? C101 H101c . . .962(5) ? C101 H101'a . . .958(6) ? C101 H101'b . . .948(5) ? C101 H101'c . . .958(5) ? C102 H102a . . .958(5) ? C102 H102b . . .952(5) ? C102 H102c . . .953(5) ? C102 H102'a . . .955(5) ? C102 H102'b . . .945(5) ? C102 H102'c . . .951(5) ? O20 S20 . . 1.578(4) ? O20 S20' . . 1.521(4) ? S20 S20' . . 1.245(3) ? S20 C201 . . 1.784(6) ? S20 C202 . . 1.603(7) ? S20 H202'b . . 1.5721(18) ? S20' C201 . . 1.594(6) ? S20' C202 . . 1.730(7) ? S20' H201b . . 1.522(3) ? S20' H202a . . 1.667(3) ? C201 H201a . . .956(6) ? C201 H201b . . .961(6) ? C201 H201c . . .954(6) ? C201 H201'a . . .945(5) ? C201 H201'b . . .955(6) ? C201 H201'c . . .953(6) ? C202 H202a . . .989(7) ? C202 H202b . . .951(7) ? C202 H202c . . .965(6) ? C202 H202'a . . .974(7) ? C202 H202'b . . .931(7) ? C202 H202'c . . .965(6) ? O30 C30 . . 1.216(8) ? C30 C301 . . 1.447(10) ? C30 C302 . . 1.495(12) ? C301 H301a . . .947(7) ? C301 H301b . . .966(7) ? C301 H301c . . .964(7) ? C302 H302a . . .990(11) ? C302 H302b . . .932(10) ? C302 H302c . . .969(11) ? O40 C40 . . 1.291(16) ? C40 C401 . . 1.41(2) ? C40 C402 . . 1.58(2) ? C401 H401a . . .953(18) ? C401 H401b . . .91(2) ? C401 H401c . . .976(18) ? C402 H402a . . .98(2) ? C402 H402b . . .96(2) ? C402 H402c . . .95(2) ? O50 C50 . . 1.111(14) ? O50 C501 . . 2.116(15) ? C50 C501 . . 1.438(16) ? C50 C502 . . 1.396(17) ? C501 H501a . . .916(14) ? C501 H501b . . 1.003(15) ? C501 H501c . . .976(12) ? C502 H502a . . .924(17) ? C502 H502b . . .949(13) ? C502 H502c . . .999(17) ? O60 C60 . . 1.168(7) ? C60 C601 . . 1.527(15) ? C60 C602 . . 1.477(13) ? C601 H601a . . .915(15) ? C601 H601b . . .928(13) ? C601 H601c . . .990(12) ? C602 H602a . . .989(10) ? C602 H602b . . .925(11) ? C602 H602c . . .945(10) ? O70 C70 . . 1.212(7) ? C70 C701 . . 1.477(7) ? C70 C702 . . 1.473(8) ? C701 H701a . . .951(5) ? C701 H701b . . .953(5) ? C701 H701c . . .960(5) ? C702 H702a . . .959(6) ? C702 H702b . . .967(6) ? C702 H702c . . .954(6) ? O80 C80 . . 1.224(11) ? C80 C801 . . 1.543(15) ? C80 C802 . . 1.430(14) ? C801 H801a . . .992(10) ? C801 H801b . . .966(10) ? C801 H801c . . .967(10) ? C802 H802a . . .948(11) ? C802 H802b . . .966(12) ? C802 H802c . . .955(12) ? O90 C90 . . 1.146(11) ? O90 C90' . . 1.339(18) ? C90 C901 . . 1.434(13) ? C90 C902 . . 1.59(2) ? C90 C90' . . 1.32(2) ? C90 H901'a . . 1.384(9) ? C901 C90' . . 1.43(2) ? C901 H901a . . .934(12) ? C901 H901b . . .962(11) ? C901 H901c . . .977(10) ? C901 H901'a . . .969(11) ? C901 H901'b . . .935(11) ? C901 H901'c . . .951(10) ? C902 H902a . . .934(18) ? C902 H902b . . .932(18) ? C902 H902c . . .978(18) ? C90' C902' . . 1.53(4) ? C90' H901b . . 1.359(17) ? C902' H902'a . . .90(3) ? C902' H902'b . . 1.04(3) ? C902' H902'c . . .84(3) ? H101a H101'a . . .80988(13) ? H101a H101'b . . .96075(15) ? H101b H101'b . . .82591(16) ? H101c H101'c . . .054789(10) ? H102a H102'a . . .74953(14) ? H102b H102'b . . .74296(11) ? H102c H102'c . . .21920(3) ? H201a H201'a . . .70124(9) ? H201b H201'b . . .72193(14) ? H201c H201'c . . .20599(4) ? H202a H202'a . . .74727(9) ? H202b H202'b . . .76906(13) ? H901a H901'b . . .83145(17) ? H901c H901'c . . .84322(17) ? 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 #<< enter YES for value to be published O11 Eu O21 . . . 90.91(9) ? O11 Eu O31 . . . 161.26(9) ? O11 Eu O10 . . . 96.34(9) ? O11 Eu O20 . . . 81.35(10) ? O11 Eu O21 . . '3 675' 99.28(9) ? O21 Eu O31 . . . 87.71(9) ? O21 Eu O10 . . . 155.59(9) ? O21 Eu O20 . . . 103.36(10) ? O21 Eu O21 . . '3 675' 68.32(9) ? O31 Eu O10 . . . 92.54(9) ? O31 Eu O20 . . . 80.80(10) ? O31 Eu O21 . . '3 675' 97.56(9) ? O10 Eu O20 . . . 100.76(10) ? O10 Eu O21 . . '3 675' 87.48(9) ? O20 Eu O21 . . '3 675' 171.64(10) ? Eu O11 C11 . . . 125.8(2) ? O11 C11 C12 . . . 121.1(3) ? O11 C11 C16 . . . 120.2(3) ? C12 C11 C16 . . . 118.6(3) ? C11 C12 C13 . . . 118.9(3) ? C11 C12 C2 . . . 122.4(3) ? C13 C12 C2 . . . 118.7(3) ? C12 C13 C14 . . . 123.0(4) ? C12 C13 H13 . . . 118.0(4) ? C14 C13 H13 . . . 119.0(4) ? C13 C14 C141 . . . 122.4(4) ? C13 C14 C15 . . . 116.5(4) ? C141 C14 C15 . . . 121.0(4) ? C14 C141 C142 . . . 109.9(5) ? C14 C141 C143 . . . 111.8(4) ? C14 C141 C144 . . . 109.4(4) ? C142 C141 C143 . . . 111.6(6) ? C142 C141 C144 . . . 108.2(5) ? C143 C141 C144 . . . 105.8(5) ? C141 C142 H142a . . . 111.1(6) ? C141 C142 H142b . . . 109.8(6) ? C141 C142 H142c . . . 111.7(7) ? H142a C142 H142b . . . 106.5(8) ? H142a C142 H142c . . . 109.3(7) ? H142b C142 H142c . . . 108.3(7) ? C141 C143 H143a . . . 111.7(7) ? C141 C143 H143b . . . 109.8(7) ? C141 C143 H143c . . . 111.1(7) ? H143a C143 H143b . . . 107.9(8) ? H143a C143 H143c . . . 108.7(8) ? H143b C143 H143c . . . 107.5(8) ? C141 C144 H144a . . . 109.9(6) ? C141 C144 H144b . . . 110.6(6) ? C141 C144 H144c . . . 109.1(6) ? H144a C144 H144b . . . 109.6(7) ? H144a C144 H144c . . . 108.1(6) ? H144b C144 H144c . . . 109.4(7) ? C14 C15 C16 . . . 123.4(4) ? C14 C15 H15 . . . 118.2(4) ? C16 C15 H15 . . . 118.4(4) ? C11 C16 C15 . . . 119.5(4) ? C11 C16 C1 . . . 120.2(3) ? C15 C16 C1 . . . 120.1(3) ? C16 C1 C92 . . . 108.8(3) ? C16 C1 H1a . . . 109.9(3) ? C16 C1 H1b . . . 110.3(4) ? C92 C1 H1a . . . 109.8(4) ? C92 C1 H1b . . . 109.9(3) ? H1a C1 H1b . . . 108.1(4) ? Eu O21 C21 . . . 117.8(2) ? Eu O21 Eu . . '3 675' 111.68(10) ? C21 O21 Eu . . '3 675' 130.5(2) ? O21 C21 C22 . . . 119.1(3) ? O21 C21 C26 . . . 120.7(3) ? C22 C21 C26 . . . 120.1(3) ? C21 C22 C23 . . . 118.4(3) ? C21 C22 C3 . . . 121.9(3) ? C23 C22 C3 . . . 119.6(3) ? C22 C23 C24 . . . 122.4(4) ? C22 C23 H23 . . . 119.0(4) ? C24 C23 H23 . . . 118.6(4) ? C23 C24 C241 . . . 120.2(4) ? C23 C24 C25 . . . 116.8(3) ? C241 C24 C25 . . . 122.9(4) ? C24 C241 C242 . . . 108.3(4) ? C24 C241 C243 . . . 113.2(4) ? C24 C241 C244 . . . 111.2(4) ? C242 C241 C243 . . . 105.1(4) ? C242 C241 C244 . . . 109.1(5) ? C243 C241 C244 . . . 109.8(4) ? C241 C242 H242a . . . 111.2(6) ? C241 C242 H242b . . . 110.9(6) ? C241 C242 H242c . . . 110.3(6) ? H242a C242 H242b . . . 108.6(7) ? H242a C242 H242c . . . 107.8(7) ? H242b C242 H242c . . . 107.9(6) ? C241 C243 H243a . . . 112.2(5) ? C241 C243 H243b . . . 111.0(5) ? C241 C243 H243c . . . 110.6(5) ? H243a C243 H243b . . . 108.1(5) ? H243a C243 H243c . . . 107.9(5) ? H243b C243 H243c . . . 106.8(6) ? C241 C244 H244a . . . 111.2(5) ? C241 C244 H244b . . . 110.1(6) ? C241 C244 H244c . . . 110.9(5) ? H244a C244 H244b . . . 107.9(6) ? H244a C244 H244c . . . 108.6(8) ? H244b C244 H244c . . . 108.0(5) ? C24 C25 C26 . . . 121.9(4) ? C24 C25 H25 . . . 118.2(4) ? C26 C25 H25 . . . 119.9(4) ? C21 C26 C25 . . . 120.0(3) ? C21 C26 C2 . . . 120.8(3) ? C25 C26 C2 . . . 119.2(3) ? C12 C2 C26 . . . 112.1(3) ? C12 C2 H2a . . . 109.0(3) ? C12 C2 H2b . . . 109.4(3) ? C26 C2 H2a . . . 108.7(3) ? C26 C2 H2b . . . 109.5(3) ? H2a C2 H2b . . . 108.1(4) ? Eu O31 C31 . . . 129.1(2) ? Eu O31 H41 . . . 117.1(15) ? C31 O31 H41 . . . 106.7(15) ? O31 C31 C32 . . . 119.9(3) ? O31 C31 C36 . . . 121.3(3) ? C32 C31 C36 . . . 118.8(3) ? C31 C32 C33 . . . 120.6(4) ? C31 C32 C4 . . . 120.2(3) ? C33 C32 C4 . . . 119.0(3) ? C32 C33 C34 . . . 122.1(4) ? C32 C33 H33 . . . 118.7(4) ? C34 C33 H33 . . . 119.1(4) ? C33 C34 C341 . . . 121.7(4) ? C33 C34 C35 . . . 116.5(4) ? C341 C34 C35 . . . 121.7(4) ? C34 C341 C342 . . . 112.9(4) ? C34 C341 C343 . . . 106.3(4) ? C34 C341 C344 . . . 111.0(4) ? C342 C341 C343 . . . 108.9(4) ? C342 C341 C344 . . . 109.3(4) ? C343 C341 C344 . . . 108.4(4) ? C341 C342 H342a . . . 111.0(5) ? C341 C342 H342b . . . 111.4(6) ? C341 C342 H342c . . . 110.3(6) ? H342a C342 H342b . . . 108.7(6) ? H342a C342 H342c . . . 107.4(7) ? H342b C342 H342c . . . 107.8(6) ? C341 C343 H343a . . . 111.5(5) ? C341 C343 H343b . . . 111.7(5) ? C341 C343 H343c . . . 109.6(4) ? H343a C343 H343b . . . 109.4(5) ? H343a C343 H343c . . . 107.1(5) ? H343b C343 H343c . . . 107.4(6) ? C341 C344 H344a . . . 111.2(5) ? C341 C344 H344b . . . 109.5(5) ? C341 C344 H344c . . . 111.1(5) ? H344a C344 H344b . . . 107.9(5) ? H344a C344 H344c . . . 109.4(6) ? H344b C344 H344c . . . 107.7(5) ? C34 C35 C36 . . . 123.6(4) ? C34 C35 H35 . . . 118.0(4) ? C36 C35 H35 . . . 118.4(4) ? C31 C36 C35 . . . 118.4(3) ? C31 C36 C3 . . . 121.9(3) ? C35 C36 C3 . . . 119.7(3) ? C22 C3 C36 . . . 111.8(3) ? C22 C3 H3a . . . 108.7(3) ? C22 C3 H3b . . . 108.8(3) ? C36 C3 H3a . . . 109.7(3) ? C36 C3 H3b . . . 109.5(3) ? H3a C3 H3b . . . 108.2(4) ? C41 O41 H41 . . . 118(3) ? O41 C41 C42 . . . 116.5(3) ? O41 C41 C46 . . . 122.7(3) ? C42 C41 C46 . . . 120.8(4) ? C41 C42 C43 . . . 117.7(4) ? C41 C42 C5 . . . 121.7(3) ? C43 C42 C5 . . . 120.6(3) ? C42 C43 C44 . . . 123.5(4) ? C42 C43 H43 . . . 118.5(4) ? C44 C43 H43 . . . 118.0(4) ? C43 C44 C441 . . . 120.6(4) ? C43 C44 C45 . . . 116.3(4) ? C441 C44 C45 . . . 123.1(4) ? C44 C441 C442 . . . 111.4(4) ? C44 C441 C443 . . . 111.7(4) ? C44 C441 C444 . . . 108.2(4) ? C442 C441 C443 . . . 112.3(5) ? C442 C441 C444 . . . 107.7(6) ? C443 C441 C444 . . . 105.2(5) ? C441 C442 H442a . . . 112.3(5) ? C441 C442 H442b . . . 112.3(7) ? C441 C442 H442c . . . 109.8(6) ? H442a C442 H442b . . . 109.1(8) ? H442a C442 H442c . . . 106.0(8) ? H442b C442 H442c . . . 107.0(6) ? C441 C443 H443a . . . 111.1(7) ? C441 C443 H443b . . . 110.4(6) ? C441 C443 H443c . . . 109.8(6) ? H443a C443 H443b . . . 109.2(7) ? H443a C443 H443c . . . 108.0(6) ? H443b C443 H443c . . . 108.2(7) ? C441 C444 H444a . . . 111.3(6) ? C441 C444 H444b . . . 108.5(6) ? C441 C444 H444c . . . 111.6(6) ? H444a C444 H444b . . . 106.3(7) ? H444a C444 H444c . . . 111.0(8) ? H444b C444 H444c . . . 107.8(7) ? C44 C45 C46 . . . 122.7(4) ? C44 C45 H45 . . . 118.5(4) ? C46 C45 H45 . . . 118.8(4) ? C41 C46 C45 . . . 118.9(4) ? C41 C46 C4 . . . 121.0(3) ? C45 C46 C4 . . . 119.8(3) ? C32 C4 C46 . . . 109.7(3) ? C32 C4 H4a . . . 110.2(4) ? C32 C4 H4b . . . 110.0(3) ? C46 C4 H4a . . . 109.7(3) ? C46 C4 H4b . . . 109.4(4) ? H4a C4 H4b . . . 107.7(4) ? C51 O51 H51 . . . 106(3) ? O51 C51 C52 . . . 116.2(3) ? O51 C51 C56 . . . 122.7(3) ? C52 C51 C56 . . . 121.1(4) ? C51 C52 C53 . . . 118.3(4) ? C51 C52 C6 . . . 120.6(4) ? C53 C52 C6 . . . 120.6(4) ? C52 C53 C54 . . . 122.8(4) ? C52 C53 H53 . . . 119.1(4) ? C54 C53 H53 . . . 118.1(4) ? C53 C54 C541 . . . 124.0(4) ? C53 C54 C55 . . . 116.7(4) ? C541 C54 C55 . . . 119.2(4) ? C54 C541 C542 . . . 110.5(4) ? C54 C541 C543 . . . 109.0(4) ? C54 C541 C544 . . . 112.0(4) ? C542 C541 C543 . . . 108.6(4) ? C542 C541 C544 . . . 109.1(4) ? C543 C541 C544 . . . 107.6(4) ? C541 C542 H542a . . . 111.1(5) ? C541 C542 H542b . . . 109.5(5) ? C541 C542 H542c . . . 110.8(5) ? H542a C542 H542b . . . 107.9(5) ? H542a C542 H542c . . . 109.5(6) ? H542b C542 H542c . . . 107.9(6) ? C541 C543 H543a . . . 111.4(5) ? C541 C543 H543b . . . 109.9(5) ? C541 C543 H543c . . . 109.9(5) ? H543a C543 H543b . . . 108.8(6) ? H543a C543 H543c . . . 109.1(5) ? H543b C543 H543c . . . 107.6(5) ? C541 C544 H544a . . . 110.4(5) ? C541 C544 H544b . . . 110.2(4) ? C541 C544 H544c . . . 110.3(5) ? H544a C544 H544b . . . 108.5(5) ? H544a C544 H544c . . . 108.4(5) ? H544b C544 H544c . . . 109.0(6) ? C54 C55 C56 . . . 122.4(4) ? C54 C55 H55 . . . 118.6(4) ? C56 C55 H55 . . . 119.0(4) ? C51 C56 C55 . . . 118.7(4) ? C51 C56 C5 . . . 121.2(3) ? C55 C56 C5 . . . 119.9(3) ? C42 C5 C56 . . . 112.1(3) ? C42 C5 H5a . . . 109.9(4) ? C42 C5 H5b . . . 109.2(4) ? C56 C5 H5a . . . 109.2(4) ? C56 C5 H5b . . . 108.7(3) ? H5a C5 H5b . . . 107.6(4) ? C61 O61 H61 . . . 108(3) ? O61 C61 C62 . . . 124.6(4) ? O61 C61 C66 . . . 114.7(3) ? C62 C61 C66 . . . 120.7(4) ? C61 C62 C63 . . . 118.7(4) ? C61 C62 C7 . . . 121.6(4) ? C63 C62 C7 . . . 119.7(4) ? C62 C63 C64 . . . 122.8(4) ? C62 C63 H63 . . . 118.9(4) ? C64 C63 H63 . . . 118.4(4) ? C63 C64 C641 . . . 123.5(4) ? C63 C64 C65 . . . 116.5(4) ? C641 C64 C65 . . . 120.0(4) ? C64 C641 C642 . . . 109.5(4) ? C64 C641 C643 . . . 109.8(3) ? C64 C641 C644 . . . 111.6(3) ? C642 C641 C643 . . . 108.8(4) ? C642 C641 C644 . . . 107.9(4) ? C643 C641 C644 . . . 109.2(4) ? C641 C642 H642a . . . 110.9(5) ? C641 C642 H642b . . . 110.7(4) ? C641 C642 H642c . . . 110.5(4) ? H642a C642 H642b . . . 108.3(5) ? H642a C642 H642c . . . 107.9(5) ? H642b C642 H642c . . . 108.3(5) ? C641 C643 H643a . . . 110.6(4) ? C641 C643 H643b . . . 110.6(4) ? C641 C643 H643c . . . 110.2(4) ? H643a C643 H643b . . . 108.6(5) ? H643a C643 H643c . . . 108.1(5) ? H643b C643 H643c . . . 108.6(5) ? C641 C644 H644a . . . 110.9(4) ? C641 C644 H644b . . . 110.1(4) ? C641 C644 H644c . . . 110.6(4) ? H644a C644 H644b . . . 108.1(5) ? H644a C644 H644c . . . 108.7(4) ? H644b C644 H644c . . . 108.3(4) ? C64 C65 C66 . . . 123.4(4) ? C64 C65 H65 . . . 118.1(4) ? C66 C65 H65 . . . 118.5(4) ? C61 C66 C65 . . . 117.8(4) ? C61 C66 C6 . . . 120.2(4) ? C65 C66 C6 . . . 122.0(4) ? C52 C6 C66 . . . 113.4(3) ? C52 C6 H6a . . . 108.6(4) ? C52 C6 H6b . . . 109.3(4) ? C66 C6 H6a . . . 108.6(4) ? C66 C6 H6b . . . 109.1(4) ? H6a C6 H6b . . . 107.5(4) ? C71 O71 H71 . . . 119(4) ? O71 C71 C72 . . . 123.0(4) ? O71 C71 C76 . . . 115.9(4) ? C72 C71 C76 . . . 121.1(4) ? C71 C72 C73 . . . 118.7(4) ? C71 C72 C8 . . . 119.7(4) ? C73 C72 C8 . . . 121.6(4) ? C72 C73 C74 . . . 122.4(4) ? C72 C73 H73 . . . 119.3(4) ? C74 C73 H73 . . . 118.4(4) ? C73 C74 C741 . . . 121.0(4) ? C73 C74 C75 . . . 117.0(4) ? C741 C74 C75 . . . 122.0(4) ? C74 C741 C742 . . . 108.7(4) ? C74 C741 C743 . . . 110.3(4) ? C74 C741 C744 . . . 113.1(5) ? C742 C741 C743 . . . 108.2(5) ? C742 C741 C744 . . . 106.3(5) ? C743 C741 C744 . . . 110.1(5) ? C741 C742 H742a . . . 112.6(6) ? C741 C742 H742b . . . 110.3(5) ? C741 C742 H742c . . . 112.6(6) ? H742a C742 H742b . . . 105.8(7) ? H742a C742 H742c . . . 108.8(6) ? H742b C742 H742c . . . 106.2(7) ? C741 C743 H743a . . . 110.9(5) ? C741 C743 H743b . . . 110.8(5) ? C741 C743 H743c . . . 110.3(6) ? H743a C743 H743b . . . 108.6(7) ? H743a C743 H743c . . . 107.8(6) ? H743b C743 H743c . . . 108.3(6) ? C741 C744 H744a . . . 110.7(6) ? C741 C744 H744b . . . 111.0(7) ? C741 C744 H744c . . . 110.3(7) ? H744a C744 H744b . . . 108.5(8) ? H744a C744 H744c . . . 107.6(8) ? H744b C744 H744c . . . 108.6(7) ? C74 C75 C76 . . . 122.2(4) ? C74 C75 H75 . . . 118.6(4) ? C76 C75 H75 . . . 119.2(4) ? C71 C76 C75 . . . 118.6(4) ? C71 C76 C7 . . . 121.2(4) ? C75 C76 C7 . . . 120.2(4) ? C62 C7 C76 . . . 115.3(3) ? C62 C7 H7a . . . 108.9(4) ? C62 C7 H7b . . . 109.0(4) ? C76 C7 H7a . . . 107.6(4) ? C76 C7 H7b . . . 107.7(4) ? H7a C7 H7b . . . 108.2(4) ? C81 O81 H81 . . . 104(3) ? O81 C81 C82 . . . 123.3(4) ? O81 C81 C86 . . . 116.4(4) ? C82 C81 C86 . . . 120.4(4) ? C81 C82 C83 . . . 119.2(4) ? C81 C82 C9 . . . 121.2(3) ? C83 C82 C9 . . . 119.4(4) ? C82 C83 C84 . . . 122.3(4) ? C82 C83 H83 . . . 118.7(4) ? C84 C83 H83 . . . 119.0(4) ? C83 C84 C841 . . . 119.8(4) ? C83 C84 C85 . . . 117.3(4) ? C841 C84 C85 . . . 122.7(4) ? C84 C841 C842 . . . 108.1(4) ? C84 C841 C843 . . . 112.2(4) ? C84 C841 C844 . . . 110.4(4) ? C842 C841 C843 . . . 109.5(4) ? C842 C841 C844 . . . 109.0(4) ? C843 C841 C844 . . . 107.6(4) ? C841 C842 H842a . . . 111.4(5) ? C841 C842 H842b . . . 109.2(5) ? C841 C842 H842c . . . 109.6(4) ? H842a C842 H842b . . . 109.5(5) ? H842a C842 H842c . . . 109.3(5) ? H842b C842 H842c . . . 107.8(5) ? C841 C843 H843a . . . 110.5(5) ? C841 C843 H843b . . . 111.2(5) ? C841 C843 H843c . . . 109.2(5) ? H843a C843 H843b . . . 109.2(6) ? H843a C843 H843c . . . 107.6(5) ? H843b C843 H843c . . . 109.1(5) ? C841 C844 H844a . . . 110.9(5) ? C841 C844 H844b . . . 109.5(5) ? C841 C844 H844c . . . 109.7(5) ? H844a C844 H844b . . . 109.2(5) ? H844a C844 H844c . . . 109.3(5) ? H844b C844 H844c . . . 108.2(5) ? C84 C85 C86 . . . 122.3(4) ? C84 C85 H85 . . . 119.4(4) ? C86 C85 H85 . . . 118.3(4) ? C81 C86 C85 . . . 118.4(4) ? C81 C86 C8 . . . 121.4(4) ? C85 C86 C8 . . . 120.2(4) ? C72 C8 C86 . . . 114.6(3) ? C72 C8 H8a . . . 107.2(4) ? C72 C8 H8b . . . 108.1(4) ? C86 C8 H8a . . . 109.3(4) ? C86 C8 H8b . . . 109.7(4) ? H8a C8 H8b . . . 107.7(4) ? C91 O91 H91 . . . 109(4) ? O91 C91 C92 . . . 121.3(4) ? O91 C91 C96 . . . 118.3(3) ? C92 C91 C96 . . . 120.5(4) ? C1 C92 C91 . . . 120.8(3) ? C1 C92 C93 . . . 120.5(4) ? C91 C92 C93 . . . 118.3(4) ? C92 C93 C94 . . . 123.0(4) ? C92 C93 H93 . . . 119.2(4) ? C94 C93 H93 . . . 117.8(4) ? C93 C94 C941 . . . 123.0(4) ? C93 C94 C95 . . . 116.7(4) ? C941 C94 C95 . . . 120.2(4) ? C94 C941 C942 . . . 110.0(4) ? C94 C941 C943 . . . 109.4(4) ? C94 C941 C944 . . . 111.7(4) ? C942 C941 C943 . . . 110.4(5) ? C942 C941 C944 . . . 106.4(4) ? C943 C941 C944 . . . 109.0(4) ? C941 C942 H942a . . . 110.7(5) ? C941 C942 H942b . . . 110.5(5) ? C941 C942 H942c . . . 111.1(6) ? H942a C942 H942b . . . 107.8(7) ? H942a C942 H942c . . . 108.3(6) ? H942b C942 H942c . . . 108.4(6) ? C941 C943 H943a . . . 110.1(5) ? C941 C943 H943b . . . 109.9(6) ? C941 C943 H943c . . . 109.3(5) ? H943a C943 H943b . . . 110.1(6) ? H943a C943 H943c . . . 108.7(7) ? H943b C943 H943c . . . 108.6(6) ? C941 C944 H944a . . . 110.2(5) ? C941 C944 H944b . . . 110.2(5) ? C941 C944 H944c . . . 109.8(5) ? H944a C944 H944b . . . 108.8(5) ? H944a C944 H944c . . . 109.1(6) ? H944b C944 H944c . . . 108.7(5) ? C94 C95 C96 . . . 122.2(4) ? C94 C95 H95 . . . 119.1(4) ? C96 C95 H95 . . . 118.7(4) ? C91 C96 C95 . . . 119.3(4) ? C91 C96 C9 . . . 121.3(3) ? C95 C96 C9 . . . 119.5(4) ? C82 C9 C96 . . . 111.2(3) ? C82 C9 H9a . . . 109.7(4) ? C82 C9 H9b . . . 109.1(4) ? C96 C9 H9a . . . 109.1(4) ? C96 C9 H9b . . . 108.9(4) ? H9a C9 H9b . . . 108.9(4) ? Eu O10 S10 . . . 145.51(17) ? Eu O10 S10' . . . 160.1(4) ? S10 O10 S10' . . . 54.0(3) ? O10 S10 S10' . . . 64.4(4) ? O10 S10 C101 . . . 104.9(2) ? O10 S10 C102 . . . 104.1(2) ? O10 S10 H101'a . . . 134.06(14) ? O10 S10 H102'a . . . 100.43(12) ? S10' S10 C101 . . . 59.1(4) ? S10' S10 C102 . . . 70.0(4) ? S10' S10 H101'a . . . 89.9(4) ? S10' S10 H102'a . . . 96.0(4) ? C101 S10 C102 . . . 98.9(2) ? C101 S10 H101'a . . . 32.95(18) ? C101 S10 H102'a . . . 129.47(19) ? C102 S10 H101'a . . . 101.18(17) ? C102 S10 H102'a . . . 31.91(17) ? H101'a S10 H102'a . . . 120.58(7) ? O10 S10' S10 . . . 61.6(4) ? O10 S10' C101 . . . 111.3(6) ? O10 S10' C102 . . . 99.2(5) ? O10 S10' H101b . . . 140.5(7) ? S10 S10' C101 . . . 71.3(5) ? S10 S10' C102 . . . 64.4(4) ? S10 S10' H101b . . . 106.2(6) ? C101 S10' C102 . . . 102.2(5) ? C101 S10' H101b . . . 36.5(3) ? C102 S10' H101b . . . 108.7(5) ? S10 C101 S10' . . . 49.6(4) ? S10 C101 H101a . . . 109.1(4) ? S10 C101 H101b . . . 109.4(4) ? S10 C101 H101c . . . 110.8(4) ? S10 C101 H101'a . . . 63.7(3) ? S10 C101 H101'b . . . 140.8(5) ? S10 C101 H101'c . . . 108.4(4) ? S10' C101 H101a . . . 136.3(6) ? S10' C101 H101b . . . 61.7(4) ? S10' C101 H101c . . . 113.3(5) ? S10' C101 H101'a . . . 110.0(6) ? S10' C101 H101'b . . . 109.1(5) ? S10' C101 H101'c . . . 110.1(5) ? H101a C101 H101b . . . 108.7(5) ? H101a C101 H101c . . . 110.1(5) ? H101a C101 H101'a . . . 50.0(3) ? H101a C101 H101'b . . . 60.6(3) ? H101a C101 H101'c . . . 113.2(5) ? H101b C101 H101c . . . 108.8(5) ? H101b C101 H101'a . . . 143.1(6) ? H101b C101 H101'b . . . 51.6(3) ? H101b C101 H101'c . . . 108.0(5) ? H101c C101 H101'a . . . 107.3(5) ? H101c C101 H101'b . . . 108.1(5) ? H101c C101 H101'c . . . 3.264(19) ? H101'a C101 H101'b . . . 109.0(5) ? H101'a C101 H101'c . . . 108.4(5) ? H101'b C101 H101'c . . . 110.2(5) ? S10 C102 S10' . . . 45.6(3) ? S10 C102 H102a . . . 111.8(4) ? S10 C102 H102b . . . 112.1(4) ? S10 C102 H102c . . . 109.8(4) ? S10 C102 H102'a . . . 69.0(3) ? S10 C102 H102'b . . . 143.0(4) ? S10 C102 H102'c . . . 102.7(3) ? S10' C102 H102a . . . 129.8(5) ? S10' C102 H102b . . . 66.5(4) ? S10' C102 H102c . . . 123.5(5) ? S10' C102 H102'a . . . 106.3(4) ? S10' C102 H102'b . . . 105.7(5) ? S10' C102 H102'c . . . 110.5(5) ? H102a C102 H102b . . . 108.6(5) ? H102a C102 H102c . . . 105.8(5) ? H102a C102 H102'a . . . 46.1(2) ? H102a C102 H102'b . . . 65.1(3) ? H102a C102 H102'c . . . 119.0(5) ? H102b C102 H102c . . . 108.5(5) ? H102b C102 H102'a . . . 142.8(6) ? H102b C102 H102'b . . . 46.1(2) ? H102b C102 H102'c . . . 102.3(5) ? H102c C102 H102'a . . . 105.3(5) ? H102c C102 H102'b . . . 106.2(4) ? H102c C102 H102'c . . . 13.22(7) ? H102'a C102 H102'b . . . 109.4(5) ? H102'a C102 H102'c . . . 113.9(5) ? H102'b C102 H102'c . . . 110.7(5) ? Eu O20 S20 . . . 143.89(19) ? Eu O20 S20' . . . 163.0(2) ? S20 O20 S20' . . . 47.32(16) ? O20 S20 S20' . . . 64.0(2) ? O20 S20 C201 . . . 100.6(2) ? O20 S20 C202 . . . 108.7(3) ? O20 S20 H202'b . . . 108.30(15) ? S20' S20 C201 . . . 60.4(2) ? S20' S20 C202 . . . 73.6(3) ? S20' S20 H202'b . . . 103.35(18) ? C201 S20 C202 . . . 104.8(3) ? C201 S20 H202'b . . . 135.5(2) ? C202 S20 H202'b . . . 34.1(3) ? O20 S20' S20 . . . 68.7(2) ? O20 S20' C201 . . . 112.4(3) ? O20 S20' C202 . . . 105.1(3) ? O20 S20' H201b . . . 123.4(2) ? O20 S20' H202a . . . 117.5(2) ? S20 S20' C201 . . . 76.8(3) ? S20 S20' C202 . . . 62.7(3) ? S20 S20' H201b . . . 112.5(2) ? S20 S20' H202a . . . 96.3(2) ? C201 S20' C202 . . . 107.7(3) ? C201 S20' H201b . . . 35.8(2) ? C201 S20' H202a . . . 122.6(3) ? C202 S20' H201b . . . 126.2(3) ? C202 S20' H202a . . . 33.8(2) ? H201b S20' H202a . . . 118.38(18) ? S20 C201 S20' . . . 42.78(18) ? S20 C201 H201a . . . 110.6(4) ? S20 C201 H201b . . . 110.7(4) ? S20 C201 H201c . . . 110.7(4) ? S20 C201 H201'a . . . 71.6(3) ? S20 C201 H201'b . . . 141.8(5) ? S20 C201 H201'c . . . 103.6(4) ? S20' C201 H201a . . . 127.3(5) ? S20' C201 H201b . . . 68.0(3) ? S20' C201 H201c . . . 122.9(5) ? S20' C201 H201'a . . . 106.3(4) ? S20' C201 H201'b . . . 106.0(5) ? S20' C201 H201'c . . . 110.7(5) ? H201a C201 H201b . . . 108.1(6) ? H201a C201 H201c . . . 108.5(5) ? H201a C201 H201'a . . . 43.3(2) ? H201a C201 H201'b . . . 67.3(4) ? H201a C201 H201'c . . . 120.8(6) ? H201b C201 H201c . . . 108.2(5) ? H201b C201 H201'a . . . 141.5(7) ? H201b C201 H201'b . . . 44.3(3) ? H201b C201 H201'c . . . 102.6(5) ? H201c C201 H201'a . . . 106.3(6) ? H201c C201 H201'b . . . 105.5(5) ? H201c C201 H201'c . . . 12.40(8) ? H201'a C201 H201'b . . . 109.5(6) ? H201'a C201 H201'c . . . 114.4(6) ? H201'b C201 H201'c . . . 109.7(5) ? S20 C202 S20' . . . 43.6(2) ? S20 C202 H202a . . . 113.0(5) ? S20 C202 H202b . . . 115.2(6) ? S20 C202 H202c . . . 111.7(5) ? S20 C202 H202'a . . . 141.1(5) ? S20 C202 H202'b . . . 71.2(4) ? S20 C202 H202'c . . . 111.7(5) ? S20' C202 H202a . . . 69.6(3) ? S20' C202 H202b . . . 134.8(5) ? S20' C202 H202c . . . 117.4(6) ? S20' C202 H202'a . . . 107.4(5) ? S20' C202 H202'b . . . 109.2(5) ? S20' C202 H202'c . . . 117.4(6) ? H202a C202 H202b . . . 106.2(6) ? H202a C202 H202c . . . 102.2(7) ? H202a C202 H202'a . . . 44.8(3) ? H202a C202 H202'b . . . 144.9(7) ? H202a C202 H202'c . . . 102.2(7) ? H202b C202 H202c . . . 107.6(6) ? H202b C202 H202'a . . . 62.7(4) ? H202b C202 H202'b . . . 48.2(4) ? H202b C202 H202'c . . . 107.6(6) ? H202c C202 H202'a . . . 105.0(6) ? H202c C202 H202'b . . . 108.5(6) ? H202c C202 H202'c . . . .00000 ? H202'a C202 H202'b . . . 109.0(7) ? H202'a C202 H202'c . . . 105.0(6) ? H202'b C202 H202'c . . . 108.5(6) ? O30 C30 C301 . . . 123.6(6) ? O30 C30 C302 . . . 118.1(7) ? C301 C30 C302 . . . 118.3(6) ? C30 C301 H301a . . . 112.0(6) ? C30 C301 H301b . . . 112.0(6) ? C30 C301 H301c . . . 110.4(6) ? H301a C301 H301b . . . 108.3(7) ? H301a C301 H301c . . . 107.1(6) ? H301b C301 H301c . . . 106.8(6) ? C30 C302 H302a . . . 110.6(9) ? C30 C302 H302b . . . 114.9(9) ? C30 C302 H302c . . . 111.2(9) ? H302a C302 H302b . . . 107.6(10) ? H302a C302 H302c . . . 104.5(10) ? H302b C302 H302c . . . 107.5(11) ? O40 C40 C401 . . . 117.0(14) ? O40 C40 C402 . . . 119.1(14) ? C401 C40 C402 . . . 123.5(15) ? C40 C401 H401a . . . 106.7(15) ? C40 C401 H401b . . . 106.3(13) ? C40 C401 H401c . . . 108(2) ? H401a C401 H401b . . . 113(2) ? H401a C401 H401c . . . 107.7(14) ? H401b C401 H401c . . . 114.7(18) ? C40 C402 H402a . . . 112.9(18) ? C40 C402 H402b . . . 114.0(17) ? C40 C402 H402c . . . 112.1(17) ? H402a C402 H402b . . . 106(2) ? H402a C402 H402c . . . 106.1(18) ? H402b C402 H402c . . . 105(2) ? C50 O50 C501 . . . 39.2(8) ? O50 C50 C501 . . . 111.5(12) ? O50 C50 C502 . . . 126.3(11) ? C501 C50 C502 . . . 119.2(10) ? O50 C501 C50 . . . 29.2(6) ? O50 C501 H501a . . . 81.4(8) ? O50 C501 H501b . . . 100.0(9) ? O50 C501 H501c . . . 140.5(13) ? C50 C501 H501a . . . 107.6(10) ? C50 C501 H501b . . . 103.5(11) ? C50 C501 H501c . . . 113.6(13) ? H501a C501 H501b . . . 107.8(14) ? H501a C501 H501c . . . 118.6(13) ? H501b C501 H501c . . . 104.6(12) ? C50 C502 H502a . . . 112.7(12) ? C50 C502 H502b . . . 111.8(11) ? C50 C502 H502c . . . 107.6(16) ? H502a C502 H502b . . . 112(2) ? H502a C502 H502c . . . 107.4(12) ? H502b C502 H502c . . . 105.1(13) ? O60 C60 C601 . . . 120.7(7) ? O60 C60 C602 . . . 124.1(7) ? C601 C60 C602 . . . 114.9(7) ? C60 C601 H601a . . . 109.7(12) ? C60 C601 H601b . . . 108.9(10) ? C60 C601 H601c . . . 106.3(11) ? H601a C601 H601b . . . 114.6(15) ? H601a C601 H601c . . . 109.1(11) ? H601b C601 H601c . . . 108.0(14) ? C60 C602 H602a . . . 108.7(9) ? C60 C602 H602b . . . 112.0(9) ? C60 C602 H602c . . . 109.6(9) ? H602a C602 H602b . . . 108.3(10) ? H602a C602 H602c . . . 105.9(10) ? H602b C602 H602c . . . 112.0(11) ? O70 C70 C701 . . . 121.1(5) ? O70 C70 C702 . . . 121.4(5) ? C701 C70 C702 . . . 117.4(5) ? C70 C701 H701a . . . 108.9(5) ? C70 C701 H701b . . . 108.5(4) ? C70 C701 H701c . . . 110.5(5) ? H701a C701 H701b . . . 109.1(5) ? H701a C701 H701c . . . 109.0(5) ? H701b C701 H701c . . . 110.8(5) ? C70 C702 H702a . . . 111.5(5) ? C70 C702 H702b . . . 110.8(6) ? C70 C702 H702c . . . 111.3(6) ? H702a C702 H702b . . . 107.3(6) ? H702a C702 H702c . . . 108.0(6) ? H702b C702 H702c . . . 107.7(6) ? O80 C80 C801 . . . 115.7(8) ? O80 C80 C802 . . . 125.7(10) ? C801 C80 C802 . . . 118.5(9) ? C80 C801 H801a . . . 111.5(9) ? C80 C801 H801b . . . 114.6(9) ? C80 C801 H801c . . . 114.0(9) ? H801a C801 H801b . . . 104.7(10) ? H801a C801 H801c . . . 104.7(9) ? H801b C801 H801c . . . 106.5(10) ? C80 C802 H802a . . . 110.7(11) ? C80 C802 H802b . . . 114.1(11) ? C80 C802 H802c . . . 109.6(8) ? H802a C802 H802b . . . 108.3(9) ? H802a C802 H802c . . . 108.8(11) ? H802b C802 H802c . . . 105.2(12) ? C90 O90 C90' . . . 63.6(10) ? O90 C90 C901 . . . 127.4(11) ? O90 C90 C902 . . . 115.7(10) ? O90 C90 C90' . . . 65.3(10) ? O90 C90 H901'a . . . 146.8(10) ? C901 C90 C902 . . . 116.9(11) ? C901 C90 C90' . . . 62.3(11) ? C901 C90 H901'a . . . 40.2(5) ? C902 C90 C90' . . . 175.3(13) ? C902 C90 H901'a . . . 85.8(9) ? C90' C90 H901'a . . . 91.4(10) ? C90 C901 C90' . . . 55.0(9) ? C90 C901 H901a . . . 111.2(12) ? C90 C901 H901b . . . 108.5(9) ? C90 C901 H901c . . . 110.1(8) ? C90 C901 H901'a . . . 67.2(7) ? C90 C901 H901'b . . . 84.7(8) ? C90 C901 H901'c . . . 158.9(12) ? C90' C901 H901a . . . 158.8(12) ? C90' C901 H901b . . . 66.0(10) ? C90' C901 H901c . . . 91.8(12) ? C90' C901 H901'a . . . 106.2(10) ? C90' C901 H901'b . . . 107.0(11) ? C90' C901 H901'c . . . 110.1(14) ? H901a C901 H901b . . . 109.8(8) ? H901a C901 H901c . . . 108.9(10) ? H901a C901 H901'a . . . 78.5(10) ? H901a C901 H901'b . . . 52.8(7) ? H901a C901 H901'c . . . 87.2(7) ? H901b C901 H901c . . . 108.2(13) ? H901b C901 H901'a . . . 171.7(13) ? H901b C901 H901'b . . . 76.9(7) ? H901b C901 H901'c . . . 72.7(8) ? H901c C901 H901'a . . . 68.1(6) ? H901c C901 H901'b . . . 160.8(12) ? H901c C901 H901'c . . . 51.9(5) ? H901'a C901 H901'b . . . 109.2(14) ? H901'a C901 H901'c . . . 108.6(9) ? H901'b C901 H901'c . . . 115.5(8) ? C90 C902 H902a . . . 106.8(14) ? C90 C902 H902b . . . 106.6(14) ? C90 C902 H902c . . . 108.7(14) ? H902a C902 H902b . . . 112.5(18) ? H902a C902 H902c . . . 109.2(17) ? H902b C902 H902c . . . 112.7(18) ? O90 C90' C90 . . . 51.1(8) ? O90 C90' C901 . . . 113.7(13) ? O90 C90' C902' . . . 121.9(17) ? O90 C90' H901b . . . 135.7(14) ? C90 C90' C901 . . . 62.8(10) ? C90 C90' C902' . . . 145.6(18) ? C90 C90' H901b . . . 94.3(12) ? C901 C90' C902' . . . 113.8(17) ? C901 C90' H901b . . . 40.3(6) ? C902' C90' H901b . . . 102.3(16) ? C90' C902' H902'a . . . 104(3) ? C90' C902' H902'b . . . 97(2) ? C90' C902' H902'c . . . 108(3) ? H902'a C902' H902'b . . . 106(3) ? H902'a C902' H902'c . . . 127(4) ? H902'b C902' H902'c . . . 111(3) ? O31 H41 O41 . . . 172(4) ? C101 H101a H101'a . . . 65.0(3) ? C101 H101a H101'b . . . 59.2(3) ? H101'a H101a H101'b . . . 122.141(14) ? S10' H101b C101 . . . 81.8(5) ? S10' H101b H101'b . . . 137.8(4) ? C101 H101b H101'b . . . 64.0(3) ? C101 H101c H101'c . . . 84.7(3) ? C102 H102a H102'a . . . 66.8(3) ? C102 H102b H102'b . . . 66.4(3) ? C102 H102c H102'c . . . 82.8(3) ? S10 H101'a C101 . . . 83.3(3) ? S10 H101'a H101a . . . 138.74(4) ? C101 H101'a H101a . . . 65.0(3) ? C101 H101'b H101a . . . 60.2(3) ? C101 H101'b H101b . . . 64.4(3) ? H101a H101'b H101b . . . 120.324(7) ? C101 H101'c H101c . . . 92.0(3) ? S10 H102'a C102 . . . 79.1(3) ? S10 H102'a H102a . . . 139.34(4) ? C102 H102'a H102a . . . 67.1(3) ? C102 H102'b H102b . . . 67.5(3) ? C102 H102'c H102c . . . 84.0(3) ? C201 H201a H201'a . . . 67.6(3) ? S20' H201b C201 . . . 76.2(3) ? S20' H201b H201'b . . . 131.53(11) ? C201 H201b H201'b . . . 67.4(3) ? C201 H201c H201'c . . . 83.3(3) ? S20' H202a C202 . . . 76.6(4) ? S20' H202a H202'a . . . 130.30(10) ? C202 H202a H202'a . . . 66.6(4) ? C202 H202b H202'b . . . 64.6(4) ? C201 H201'a H201a . . . 69.1(3) ? C201 H201'b H201b . . . 68.3(3) ? C201 H201'c H201c . . . 84.3(3) ? C202 H202'a H202a . . . 68.7(4) ? S20 H202'b C202 . . . 74.8(4) ? S20 H202'b H202b . . . 134.87(7) ? C202 H202'b H202b . . . 67.2(4) ? C901 H901a H901'b . . . 63.7(6) ? C901 H901b C90' . . . 73.6(9) ? C901 H901c H901'c . . . 62.5(5) ? C90 H901'a C901 . . . 72.7(7) ? C901 H901'b H901a . . . 63.5(7) ? C901 H901'c H901c . . . 65.6(5) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Eu Eu 3.8223(7) . '3 675' ? Eu C11 3.262(4) . . ? Eu C21 3.180(4) . . ? Eu C21 3.362(4) . '3 675' ? Eu C31 3.299(4) . . ? Eu S10 3.6659(14) . . ? Eu S20 3.7144(19) . . ? Eu H41 3.38(4) . . ? O11 C12 2.398(5) . . ? O11 C16 2.401(4) . . ? O11 C1 2.862(5) . . ? O11 C2 2.919(4) . . ? O11 O91 2.638(4) . . ? O11 O20 2.997(4) . . ? O11 H1a 2.510(2) . . ? O11 H2a 2.530(2) . . ? O11 H91 1.92(5) . . ? C11 C13 2.409(6) . . ? C11 C14 2.829(6) . . ? C11 C15 2.408(6) . . ? C11 C1 2.533(5) . . ? C11 C2 2.561(5) . . ? C11 H1a 2.627(4) . . ? C11 H2a 2.623(4) . . ? C11 H91 2.68(5) . . ? C12 C14 2.445(6) . . ? C12 C15 2.760(5) . . ? C12 C16 2.416(5) . . ? C12 C26 2.537(5) . . ? C12 H13 2.042(4) . . ? C12 H2a 2.047(4) . . ? C12 H2b 2.051(4) . . ? C13 C141 2.563(6) . . ? C13 C143 2.863(8) . . ? C13 C15 2.344(6) . . ? C13 C16 2.751(6) . . ? C13 C2 2.516(6) . . ? C13 H2b 2.651(4) . . ? C14 C142 2.485(8) . . ? C14 C143 2.535(7) . . ? C14 C144 2.502(8) . . ? C14 C16 2.422(6) . . ? C14 H13 2.035(4) . . ? C14 H142b 2.677(4) . . ? C14 H142c 2.676(4) . . ? C14 H144b 2.682(4) . . ? C14 H144c 2.678(4) . . ? C14 H15 2.020(4) . . ? C141 C15 2.541(6) . . ? C141 H142a 2.048(5) . . ? C141 H142b 2.041(5) . . ? C141 H142c 2.037(6) . . ? C141 H143a 2.069(5) . . ? C141 H143b 2.058(5) . . ? C141 H143c 2.066(5) . . ? C141 H144a 2.056(5) . . ? C141 H144b 2.053(5) . . ? C141 H144c 2.049(5) . . ? C141 H15 2.669(5) . . ? C142 C143 2.492(12) . . ? C142 C144 2.445(11) . . ? C142 C15 2.969(8) . . ? C142 H143a 2.683(7) . . ? C142 H144a 2.626(8) . . ? C142 H144c 2.611(8) . . ? C143 C144 2.426(10) . . ? C143 H13 2.469(8) . . ? C143 H142a 2.678(10) . . ? C143 H144a 2.600(8) . . ? C143 H144b 2.610(8) . . ? C144 H142a 2.634(7) . . ? C144 H142b 2.614(7) . . ? C144 H143a 2.628(7) . . ? C144 H143c 2.615(7) . . ? C15 C1 2.500(6) . . ? C15 H142b 2.689(4) . . ? C15 H1b 2.617(4) . . ? C15 H201'a 2.688(4) . . ? C16 C92 2.467(6) . . ? C16 H15 2.021(4) . . ? C16 H1a 2.044(4) . . ? C16 H1b 2.048(4) . . ? C16 H201'a 2.676(4) . . ? C1 O91 2.904(5) . . ? C1 C91 2.544(6) . . ? C1 C93 2.531(6) . . ? C1 H15 2.632(4) . . ? C1 H91 2.63(5) . . ? C1 H93 2.679(4) . . ? O21 O21 2.594(3) . '3 675' ? O21 C22 2.391(4) . . ? O21 C26 2.383(4) . . ? O21 C2 2.869(4) . . ? O21 C3 2.885(4) . . ? O21 H2a 2.447(2) . . ? O21 H3a 2.469(2) . . ? C21 C23 2.408(5) . . ? C21 C24 2.816(5) . . ? C21 C25 2.394(5) . . ? C21 C2 2.535(5) . . ? C21 C3 2.563(5) . . ? C21 H2a 2.588(4) . . ? C21 H3a 2.617(4) . . ? C22 C24 2.449(5) . . ? C22 C25 2.783(5) . . ? C22 C26 2.418(5) . . ? C22 C36 2.498(5) . . ? C22 H23 2.041(4) . . ? C22 H3a 2.038(4) . . ? C22 H3b 2.044(4) . . ? C23 C241 2.537(6) . . ? C23 C25 2.389(6) . . ? C23 C26 2.769(5) . . ? C23 C3 2.519(5) . . ? C23 H3b 2.653(4) . . ? C24 C242 2.477(7) . . ? C24 C243 2.533(6) . . ? C24 C244 2.479(7) . . ? C24 C26 2.437(5) . . ? C24 H23 2.044(4) . . ? C24 H242b 2.666(4) . . ? C24 H242c 2.665(4) . . ? C24 H244b 2.674(4) . . ? C24 H244c 2.672(4) . . ? C24 H25 2.039(4) . . ? C241 C25 2.572(6) . . ? C241 H23 2.671(4) . . ? C241 H242a 2.079(4) . . ? C241 H242b 2.075(5) . . ? C241 H242c 2.075(5) . . ? C241 H243a 2.068(4) . . ? C241 H243b 2.063(5) . . ? C241 H243c 2.061(5) . . ? C241 H244a 2.032(5) . . ? C241 H244b 2.025(5) . . ? C241 H244c 2.028(5) . . ? C242 C243 2.416(9) . . ? C242 C244 2.456(10) . . ? C242 H243a 2.624(6) . . ? C242 H243b 2.592(7) . . ? C242 H244a 2.656(8) . . ? C242 H244c 2.648(8) . . ? C243 C244 2.448(9) . . ? C243 C25 2.889(6) . . ? C243 H242a 2.592(6) . . ? C243 H242c 2.603(6) . . ? C243 H244a 2.606(6) . . ? C243 H244b 2.679(6) . . ? C243 H25 2.498(5) . . ? C244 H242a 2.659(7) . . ? C244 H242b 2.672(7) . . ? C244 H243a 2.637(6) . . ? C244 H243c 2.691(8) . . ? C25 C2 2.519(5) . . ? C25 H2b 2.662(4) . . ? C26 H25 2.039(4) . . ? C26 H2a 2.053(4) . . ? C26 H2b 2.063(4) . . ? C2 H13 2.631(4) . . ? C2 H25 2.660(4) . . ? O31 C32 2.387(5) . . ? O31 C36 2.406(4) . . ? O31 C3 2.903(4) . . ? O31 O41 2.591(4) . . ? O31 C4 2.847(5) . . ? O31 O20 2.977(4) . . ? O31 H3a 2.540(2) . . ? O31 H4b 2.472(3) . . ? C31 C33 2.418(5) . . ? C31 C34 2.832(6) . . ? C31 C35 2.402(5) . . ? C31 C3 2.536(5) . . ? C31 C4 2.533(5) . . ? C31 H3a 2.620(4) . . ? C31 H41 2.43(4) . . ? C31 H4b 2.612(4) . . ? C32 C34 2.420(6) . . ? C32 C35 2.741(5) . . ? C32 C36 2.415(5) . . ? C32 C46 2.481(5) . . ? C32 H33 2.030(4) . . ? C32 H4a 2.058(4) . . ? C32 H4b 2.056(4) . . ? C33 C341 2.558(6) . . ? C33 C344 2.932(7) . . ? C33 C35 2.362(6) . . ? C33 C36 2.782(5) . . ? C33 C4 2.501(6) . . ? C33 H344b 2.675(4) . . ? C33 H4a 2.637(4) . . ? C34 C342 2.532(8) . . ? C34 C343 2.465(6) . . ? C34 C344 2.524(7) . . ? C34 C36 2.456(6) . . ? C34 H33 2.035(4) . . ? C34 H343b 2.644(4) . . ? C34 H343c 2.640(4) . . ? C34 H35 2.035(4) . . ? C341 C35 2.568(6) . . ? C341 H342a 2.042(5) . . ? C341 H342b 2.043(5) . . ? C341 H342c 2.042(5) . . ? C341 H343a 2.083(5) . . ? C341 H343b 2.083(5) . . ? C341 H343c 2.078(5) . . ? C341 H344a 2.062(4) . . ? C341 H344b 2.057(4) . . ? C341 H344c 2.062(5) . . ? C342 C343 2.465(9) . . ? C342 C344 2.457(8) . . ? C342 C35 2.917(8) . . ? C342 H343a 2.668(6) . . ? C342 H343b 2.697(7) . . ? C342 H344a 2.628(6) . . ? C342 H35 2.545(6) . . ? C343 C344 2.479(8) . . ? C343 H342a 2.670(6) . . ? C343 H342c 2.631(6) . . ? C343 H344a 2.693(6) . . ? C343 H344b 2.626(5) . . ? C344 H33 2.620(6) . . ? C344 H342a 2.628(5) . . ? C344 H342b 2.692(5) . . ? C344 H343a 2.676(5) . . ? C344 H343c 2.656(6) . . ? C35 C3 2.497(6) . . ? C35 H3b 2.613(4) . . ? C36 H35 2.039(4) . . ? C36 H3a 2.027(4) . . ? C36 H3b 2.030(4) . . ? C3 H23 2.657(4) . . ? C3 H35 2.634(4) . . ? O41 C42 2.361(5) . . ? O41 C46 2.428(5) . . ? O41 C4 2.924(5) . . ? O41 O51 2.823(4) . . ? O41 C5 2.805(5) . . ? O41 H4b 2.680(3) . . ? O41 H51 2.09(4) . . ? O41 H5a 2.395(3) . . ? C41 C43 2.392(6) . . ? C41 C44 2.814(6) . . ? C41 C45 2.392(6) . . ? C41 C4 2.529(5) . . ? C41 C5 2.536(5) . . ? C41 H41 1.99(4) . . ? C41 H4b 2.688(4) . . ? C41 H5a 2.598(4) . . ? C42 C44 2.451(6) . . ? C42 C45 2.779(5) . . ? C42 C46 2.427(5) . . ? C42 C56 2.504(5) . . ? C42 H43 2.038(4) . . ? C42 H5a 2.038(4) . . ? C42 H5b 2.038(4) . . ? C43 C441 2.522(6) . . ? C43 C45 2.366(6) . . ? C43 C46 2.762(6) . . ? C43 C5 2.519(6) . . ? C43 H5b 2.677(4) . . ? C44 C442 2.461(7) . . ? C44 C443 2.506(7) . . ? C44 C444 2.499(8) . . ? C44 C46 2.443(6) . . ? C44 H43 2.026(4) . . ? C44 H442b 2.665(4) . . ? C44 H442c 2.661(4) . . ? C44 H443b 2.698(4) . . ? C44 H443c 2.698(4) . . ? C44 H444b 2.678(4) . . ? C44 H444c 2.683(4) . . ? C44 H45 2.039(4) . . ? C441 C45 2.561(6) . . ? C441 H43 2.650(5) . . ? C441 H442a 2.032(5) . . ? C441 H442b 2.022(5) . . ? C441 H442c 2.022(5) . . ? C441 H443a 2.058(5) . . ? C441 H443b 2.048(5) . . ? C441 H443c 2.051(5) . . ? C441 H444a 2.109(5) . . ? C441 H444b 2.102(5) . . ? C441 H444c 2.099(5) . . ? C442 C443 2.472(10) . . ? C442 C444 2.450(11) . . ? C442 H443a 2.655(6) . . ? C442 H444a 2.673(8) . . ? C442 H444c 2.672(9) . . ? C443 C444 2.448(11) . . ? C443 C45 2.848(7) . . ? C443 H442a 2.644(7) . . ? C443 H444a 2.621(8) . . ? C443 H444b 2.605(8) . . ? C443 H45 2.458(6) . . ? C444 H442a 2.673(8) . . ? C444 H442b 2.644(8) . . ? C444 H443a 2.638(7) . . ? C444 H443c 2.587(8) . . ? C45 C4 2.511(6) . . ? C45 H4a 2.581(4) . . ? C46 H41 2.64(4) . . ? C46 H45 2.034(4) . . ? C46 H4a 2.049(4) . . ? C46 H4b 2.045(4) . . ? C4 H33 2.629(4) . . ? C4 H41 2.63(4) . . ? C4 H45 2.650(4) . . ? O51 C52 2.344(5) . . ? O51 C56 2.427(5) . . ? O51 C5 2.923(5) . . ? O51 C6 2.759(5) . . ? O51 H5a 2.686(3) . . ? O51 H6a 2.436(3) . . ? C51 C53 2.389(6) . . ? C51 C54 2.809(6) . . ? C51 C55 2.396(6) . . ? C51 C5 2.533(6) . . ? C51 C6 2.507(6) . . ? C51 H51 1.75(4) . . ? C51 H5a 2.677(4) . . ? C51 H6a 2.619(4) . . ? C52 C54 2.450(6) . . ? C52 C55 2.777(6) . . ? C52 C56 2.418(6) . . ? C52 C65 2.845(5) . . ? C52 C66 2.513(6) . . ? C52 H53 2.045(4) . . ? C52 H65 2.448(4) . . ? C52 H6a 2.027(4) . . ? C52 H6b 2.029(4) . . ? C53 C541 2.581(6) . . ? C53 C544 2.890(7) . . ? C53 C55 2.373(6) . . ? C53 C56 2.767(6) . . ? C53 C6 2.517(6) . . ? C53 H6b 2.614(4) . . ? C54 C542 2.514(7) . . ? C54 C543 2.498(7) . . ? C54 C544 2.526(6) . . ? C54 C56 2.443(6) . . ? C54 H53 2.034(4) . . ? C54 H543b 2.674(4) . . ? C54 H543c 2.676(4) . . ? C54 H55 2.038(4) . . ? C541 C55 2.521(6) . . ? C541 H542a 2.075(5) . . ? C541 H542b 2.070(5) . . ? C541 H542c 2.070(5) . . ? C541 H543a 2.081(5) . . ? C541 H543b 2.076(5) . . ? C541 H543c 2.074(5) . . ? C541 H544a 2.060(4) . . ? C541 H544b 2.053(5) . . ? C541 H544c 2.055(5) . . ? C541 H55 2.646(4) . . ? C542 C543 2.497(8) . . ? C542 C544 2.487(8) . . ? C542 H543a 2.687(6) . . ? C542 H543b 2.690(6) . . ? C542 H544a 2.655(6) . . ? C542 H544c 2.691(6) . . ? C543 C544 2.469(8) . . ? C543 H542a 2.698(6) . . ? C543 H542c 2.689(6) . . ? C543 H544a 2.654(5) . . ? C543 H544b 2.640(6) . . ? C544 H53 2.504(6) . . ? C544 H542a 2.655(6) . . ? C544 H542b 2.695(6) . . ? C544 H543a 2.655(6) . . ? C544 H543c 2.666(5) . . ? C55 C5 2.519(6) . . ? C55 H5b 2.576(4) . . ? C56 H51 2.38(4) . . ? C56 H55 2.043(4) . . ? C56 H5a 2.041(4) . . ? C56 H5b 2.041(4) . . ? C5 H43 2.659(4) . . ? C5 H51 2.44(4) . . ? C5 H55 2.660(4) . . ? O61 C62 2.430(5) . . ? O61 C66 2.335(5) . . ? O61 C6 2.738(5) . . ? O61 O71 2.799(4) . . ? O61 C7 2.956(5) . . ? O61 H6a 2.639(3) . . ? O61 H6b 2.688(3) . . ? C61 C63 2.387(6) . . ? C61 C64 2.810(6) . . ? C61 C65 2.396(6) . . ? C61 C6 2.531(6) . . ? C61 C7 2.533(6) . . ? C61 H61 1.75(4) . . ? C61 H7a 2.661(4) . . ? C62 C64 2.443(6) . . ? C62 C65 2.768(6) . . ? C62 C66 2.432(6) . . ? C62 C76 2.566(6) . . ? C62 H61 2.43(4) . . ? C62 H63 2.036(4) . . ? C62 H7a 2.041(4) . . ? C62 H7b 2.038(4) . . ? C63 C641 2.571(6) . . ? C63 C644 2.877(6) . . ? C63 C65 2.367(5) . . ? C63 C66 2.776(5) . . ? C63 C7 2.513(6) . . ? C63 H7b 2.565(4) . . ? C64 C642 2.496(6) . . ? C64 C643 2.498(6) . . ? C64 C644 2.528(6) . . ? C64 C66 2.442(6) . . ? C64 H63 2.035(4) . . ? C64 H642b 2.689(4) . . ? C64 H642c 2.689(4) . . ? C64 H643b 2.690(4) . . ? C64 H643c 2.688(4) . . ? C64 H65 2.031(4) . . ? C641 C65 2.524(6) . . ? C641 H642a 2.077(4) . . ? C641 H642b 2.071(4) . . ? C641 H642c 2.072(4) . . ? C641 H643a 2.072(4) . . ? C641 H643b 2.066(4) . . ? C641 H643c 2.066(4) . . ? C641 H644a 2.075(4) . . ? C641 H644b 2.069(4) . . ? C641 H644c 2.069(4) . . ? C641 H65 2.648(4) . . ? C642 C643 2.489(7) . . ? C642 C644 2.476(7) . . ? C642 C65 2.985(6) . . ? C642 H643a 2.683(5) . . ? C642 H643b 2.677(5) . . ? C642 H644a 2.666(5) . . ? C642 H644c 2.666(5) . . ? C643 C644 2.495(7) . . ? C643 H642a 2.683(5) . . ? C643 H642c 2.678(5) . . ? C643 H644a 2.677(5) . . ? C643 H644b 2.693(5) . . ? C644 H63 2.489(5) . . ? C644 H642a 2.657(5) . . ? C644 H642b 2.676(5) . . ? C644 H643a 2.665(5) . . ? C644 H643c 2.698(5) . . ? C65 C6 2.529(6) . . ? C66 H65 2.031(4) . . ? C66 H6a 2.033(4) . . ? C66 H6b 2.032(4) . . ? C6 H53 2.669(4) . . ? C6 H65 2.678(4) . . ? O71 C72 2.433(5) . . ? O71 C76 2.349(5) . . ? O71 C7 2.783(5) . . ? O71 C8 2.904(5) . . ? O71 O90 2.753(5) . '1 565' ? O71 H61 2.06(4) . . ? O71 H7a 2.355(3) . . ? C71 C73 2.381(6) . . ? C71 C74 2.795(6) . . ? C71 C75 2.387(6) . . ? C71 C7 2.539(6) . . ? C71 C8 2.525(6) . . ? C71 H71 1.76(4) . . ? C71 H7a 2.575(4) . . ? C72 C74 2.433(6) . . ? C72 C75 2.772(6) . . ? C72 C76 2.421(6) . . ? C72 C86 2.547(6) . . ? C72 H71 2.52(4) . . ? C72 H73 2.031(4) . . ? C72 H8a 2.037(4) . . ? C72 H8b 2.041(4) . . ? C73 C741 2.552(7) . . ? C73 C744 2.899(9) . . ? C73 C75 2.383(6) . . ? C73 C76 2.770(6) . . ? C73 C86 2.882(6) . . ? C73 C8 2.541(6) . . ? C73 H744b 2.698(4) . . ? C74 C742 2.483(8) . . ? C74 C743 2.501(8) . . ? C74 C744 2.540(10) . . ? C74 C76 2.435(6) . . ? C74 H73 2.038(4) . . ? C74 H742b 2.683(5) . . ? C74 H742c 2.682(5) . . ? C74 H743b 2.693(4) . . ? C74 H743c 2.694(4) . . ? C74 H75 2.041(4) . . ? C741 C75 2.564(7) . . ? C741 H73 2.685(5) . . ? C741 H742a 2.085(5) . . ? C741 H742b 2.082(5) . . ? C741 H742c 2.081(5) . . ? C741 H743a 2.060(5) . . ? C741 H743b 2.055(5) . . ? C741 H743c 2.056(5) . . ? C741 H744a 2.057(5) . . ? C741 H744b 2.052(5) . . ? C741 H744c 2.052(5) . . ? C742 C743 2.458(10) . . ? C742 C744 2.425(11) . . ? C742 H743a 2.656(7) . . ? C742 H743c 2.634(7) . . ? C742 H744a 2.618(7) . . ? C742 H744b 2.605(8) . . ? C743 C744 2.479(10) . . ? C743 C75 2.918(8) . . ? C743 H742a 2.665(6) . . ? C743 H742b 2.651(7) . . ? C743 H744a 2.647(6) . . ? C743 H744c 2.696(6) . . ? C743 H75 2.610(7) . . ? C744 H73 2.522(8) . . ? C744 H742a 2.633(8) . . ? C744 H742c 2.663(9) . . ? C744 H743a 2.644(7) . . ? C75 C7 2.520(6) . . ? C75 H743c 2.662(4) . . ? C75 H7b 2.630(4) . . ? C76 H75 2.036(4) . . ? C76 H7a 2.030(4) . . ? C76 H7b 2.027(4) . . ? C7 H61 2.55(4) . . ? C7 H63 2.649(4) . . ? C7 H75 2.663(4) . . ? O81 C82 2.433(5) . . ? O81 C86 2.352(5) . . ? O81 C8 2.780(5) . . ? O81 O91 2.804(4) . . ? O81 C9 2.936(5) . . ? O81 H8a 2.569(3) . . ? O81 H9a 2.660(3) . . ? O81 H101c 2.655(3) . . ? O81 H101'c 2.669(3) . . ? C81 C83 2.394(6) . . ? C81 C84 2.806(6) . . ? C81 C85 2.402(6) . . ? C81 C8 2.516(6) . . ? C81 C9 2.534(6) . . ? C81 H73 2.659(4) . . ? C81 H81 1.72(5) . . ? C81 H8a 2.679(4) . . ? C81 H9a 2.663(4) . . ? C82 C84 2.430(6) . . ? C82 C85 2.761(6) . . ? C82 C86 2.409(6) . . ? C82 C96 2.516(6) . . ? C82 H81 2.37(5) . . ? C82 H83 2.039(4) . . ? C82 H9a 2.047(4) . . ? C82 H9b 2.045(4) . . ? C83 C841 2.523(6) . . ? C83 C844 2.975(7) . . ? C83 C85 2.361(6) . . ? C83 C86 2.767(6) . . ? C83 C9 2.513(6) . . ? C83 H844b 2.685(4) . . ? C83 H9b 2.580(4) . . ? C84 C842 2.484(6) . . ? C84 C843 2.535(7) . . ? C84 C844 2.525(7) . . ? C84 C86 2.441(6) . . ? C84 H83 2.040(4) . . ? C84 H842b 2.650(4) . . ? C84 H842c 2.648(4) . . ? C84 H85 2.041(4) . . ? C841 C85 2.555(6) . . ? C841 H83 2.660(4) . . ? C841 H842a 2.077(4) . . ? C841 H842b 2.064(5) . . ? C841 H842c 2.070(5) . . ? C841 H843a 2.066(4) . . ? C841 H843b 2.061(5) . . ? C841 H843c 2.053(5) . . ? C841 H844a 2.078(5) . . ? C841 H844b 2.071(5) . . ? C841 H844c 2.073(5) . . ? C842 C843 2.502(8) . . ? C842 C844 2.510(8) . . ? C842 H843a 2.690(6) . . ? C842 H843c 2.663(6) . . ? C842 H844b 2.679(6) . . ? C843 C844 2.477(8) . . ? C843 C85 2.885(7) . . ? C843 H842a 2.687(5) . . ? C843 H842b 2.699(6) . . ? C843 H844a 2.644(6) . . ? C843 H844c 2.680(6) . . ? C843 H85 2.510(5) . . ? C844 H842a 2.699(5) . . ? C844 H842c 2.699(5) . . ? C844 H843a 2.648(6) . . ? C844 H843b 2.683(6) . . ? C85 C8 2.516(6) . . ? C85 H8b 2.565(4) . . ? C86 H73 2.496(4) . . ? C86 H85 2.055(4) . . ? C86 H8a 2.030(4) . . ? C86 H8b 2.028(4) . . ? C8 H71 2.65(4) . . ? C8 H73 2.692(4) . . ? C8 H85 2.656(4) . . ? O91 C92 2.417(5) . . ? O91 C96 2.364(5) . . ? O91 C9 2.826(5) . . ? O91 H1a 2.579(3) . . ? O91 H81 2.08(5) . . ? O91 H9a 2.426(3) . . ? O91 H701b 2.628(3) . . ? C91 C93 2.393(6) . . ? C91 C94 2.808(6) . . ? C91 C95 2.392(6) . . ? C91 C9 2.535(6) . . ? C91 H1a 2.660(4) . . ? C91 H91 1.75(5) . . ? C91 H9a 2.593(4) . . ? C92 C94 2.439(6) . . ? C92 C95 2.770(6) . . ? C92 C96 2.412(6) . . ? C92 H1a 2.059(4) . . ? C92 H1b 2.059(4) . . ? C92 H91 2.48(5) . . ? C92 H93 2.043(4) . . ? C93 C941 2.563(6) . . ? C93 C944 2.881(7) . . ? C93 C95 2.365(6) . . ? C93 C96 2.757(6) . . ? C93 H1b 2.640(4) . . ? C94 C942 2.512(8) . . ? C94 C943 2.491(7) . . ? C94 C944 2.533(7) . . ? C94 C96 2.437(6) . . ? C94 H93 2.028(4) . . ? C94 H943b 2.668(4) . . ? C94 H943c 2.662(4) . . ? C94 H95 2.043(4) . . ? C941 C95 2.533(6) . . ? C941 H942a 2.083(5) . . ? C941 H942b 2.078(5) . . ? C941 H942c 2.081(5) . . ? C941 H943a 2.050(4) . . ? C941 H943b 2.049(5) . . ? C941 H943c 2.054(5) . . ? C941 H944a 2.066(5) . . ? C941 H944b 2.069(5) . . ? C941 H944c 2.061(5) . . ? C941 H95 2.673(5) . . ? C942 C943 2.514(10) . . ? C942 C944 2.460(9) . . ? C942 C95 2.971(8) . . ? C942 H943a 2.698(6) . . ? C942 H944a 2.639(6) . . ? C942 H944c 2.623(6) . . ? C943 C944 2.488(8) . . ? C943 H944a 2.660(6) . . ? C943 H944b 2.688(7) . . ? C944 H93 2.486(5) . . ? C944 H942a 2.634(6) . . ? C944 H942b 2.646(6) . . ? C944 H943a 2.640(5) . . ? C944 H943c 2.685(6) . . ? C95 C9 2.523(6) . . ? C95 H9b 2.644(4) . . ? C96 H95 2.041(4) . . ? C96 H9a 2.046(4) . . ? C96 H9b 2.048(4) . . ? C9 H81 2.48(5) . . ? C9 H83 2.644(4) . . ? C9 H95 2.652(4) . . ? O10 C101 2.602(6) . . ? O10 C102 2.609(5) . . ? O10 H102'a 2.473(3) . . ? S10 H101a 2.2517(12) . . ? S10 H101b 2.2513(13) . . ? S10 H101c 2.2752(13) . . ? S10 H102a 2.3081(13) . . ? S10 H102b 2.3076(13) . . ? S10 H102c 2.2809(13) . . ? S10 H101'b 2.5548(13) . . ? S10 H101'c 2.2433(13) . . ? S10 H102'b 2.5922(13) . . ? S10 H102'c 2.1892(13) . . ? S10' H101a 2.370(9) . . ? S10' H101c 2.153(9) . . ? S10' H102a 2.570(9) . . ? S10' H102b 1.709(9) . . ? S10' H102c 2.505(9) . . ? S10' H101'a 2.112(9) . . ? S10' H101'b 2.095(9) . . ? S10' H101'c 2.114(9) . . ? S10' H102'a 2.307(9) . . ? S10' H102'b 2.293(10) . . ? S10' H102'c 2.356(9) . . ? C101 C102 2.677(7) . . ? C101 H102'c 2.653(5) . . ? C102 H101b 2.660(5) . . ? C102 H101'a 2.594(5) . . ? O20 C201 2.589(6) . . ? O20 C202 2.585(7) . . ? O20 H201b 2.679(3) . . ? O20 H201'a 2.530(3) . . ? O20 H202'b 2.553(3) . . ? S20 H201a 2.3008(18) . . ? S20 H201b 2.3057(18) . . ? S20 H201c 2.3022(18) . . ? S20 H202a 2.1868(18) . . ? S20 H202b 2.1837(18) . . ? S20 H202c 2.1549(18) . . ? S20 H201'a 1.7358(18) . . ? S20 H201'b 2.6025(18) . . ? S20 H201'c 2.2109(18) . . ? S20 H202'a 2.4384(18) . . ? S20 H202'c 2.1549(18) . . ? S20' H201a 2.302(3) . . ? S20' H201c 2.260(3) . . ? S20' H202b 2.493(3) . . ? S20' H202c 2.337(3) . . ? S20' H201'a 2.069(3) . . ? S20' H201'b 2.072(3) . . ? S20' H201'c 2.126(3) . . ? S20' H202'a 2.225(3) . . ? S20' H202'b 2.219(3) . . ? S20' H202'c 2.337(3) . . ? C201 C202 2.685(9) . . ? C202 H201'c 2.658(7) . . ? O30 C301 2.350(9) . . ? O30 C302 2.330(11) . . ? O30 H301a 2.486(6) . . ? O30 H302c 2.488(5) . . ? O30 H402a 2.693(5) . '3 775' ? C30 H301a 2.005(7) . . ? C30 H301b 2.019(7) . . ? C30 H301c 1.999(7) . . ? C30 H302a 2.063(7) . . ? C30 H302b 2.068(6) . . ? C30 H302c 2.055(7) . . ? C301 C302 2.526(13) . . ? C301 H302b 2.640(7) . . ? O40 C401 2.308(17) . . ? O40 C402 2.48(2) . . ? O40 H644b 2.691(8) . . ? O40 H401b 2.279(9) . . ? C40 H401a 1.919(15) . . ? C40 H401b 1.882(16) . . ? C40 H401c 1.950(14) . . ? C40 H402a 2.158(15) . . ? C40 H402b 2.157(17) . . ? C40 H402c 2.131(14) . . ? C401 C402 2.64(3) . . ? O50 C502 2.240(18) . . ? O50 H201a 2.617(10) . . ? O50 H501a 2.176(11) . . ? O50 H501b 2.493(12) . . ? O50 H502a 2.482(13) . . ? O50 H502c 2.631(12) . . ? C50 H501a 1.924(10) . . ? C50 H501b 1.936(12) . . ? C50 H501c 2.036(8) . . ? C50 H502a 1.949(11) . . ? C50 H502b 1.958(10) . . ? C50 H502c 1.947(9) . . ? C501 C502 2.44(2) . . ? C501 H502b 2.556(14) . . ? C502 H501c 2.618(14) . . ? O60 C601 2.349(13) . . ? O60 C602 2.342(11) . . ? O60 H444a 2.652(4) . '3 775' ? O60 H201c 2.550(4) . . ? O60 H202c 2.488(4) . . ? O60 H201'c 2.485(4) . . ? O60 H202'c 2.488(4) . . ? O60 H601b 2.429(4) . . ? O60 H602b 2.513(4) . . ? C60 H601a 2.028(7) . . ? C60 H601b 2.028(8) . . ? C60 H601c 2.039(7) . . ? C60 H602a 2.023(7) . . ? C60 H602b 2.015(8) . . ? C60 H602c 2.003(7) . . ? C601 C602 2.533(18) . . ? C601 H602a 2.604(13) . . ? C602 H601a 2.686(11) . . ? O70 C701 2.345(7) . . ? O70 C702 2.344(8) . . ? O70 H701c 2.451(5) . . ? O70 H702b 2.451(5) . . ? C70 H701a 1.999(5) . . ? C70 H701b 1.996(5) . . ? C70 H701c 2.024(5) . . ? C70 H702a 2.031(5) . . ? C70 H702b 2.028(5) . . ? C70 H702c 2.026(5) . . ? C701 C702 2.520(8) . . ? C702 H701a 2.677(6) . . ? O80 C801 2.349(12) . . ? O80 C802 2.363(13) . . ? O80 O01 2.47(2) . 2 ? O80 H801a 2.444(6) . . ? O80 H802a 2.567(6) . . ? O80 H902a 2.603(6) . '1 565' ? O80 H901'b 2.543(6) . '1 565' ? C80 O01 2.88(2) . 2 ? C80 H801a 2.118(10) . . ? C80 H801b 2.135(10) . . ? C80 H801c 2.129(10) . . ? C80 H802a 1.975(9) . . ? C80 H802b 2.026(9) . . ? C80 H802c 1.968(10) . . ? C801 C802 2.556(15) . . ? C801 H802b 2.635(10) . . ? C802 O01 2.89(3) . 2 ? O90 C901 2.316(10) . . ? O90 C902 2.330(18) . . ? O90 C902' 2.51(3) . . ? O90 H71 2.17(4) . '1 545' ? O90 H8b 2.653(4) . '1 545' ? O90 H901b 2.499(4) . . ? O90 H902b 2.390(5) . . ? O90 H901'a 2.426(4) . . ? O90 H901'b 2.540(4) . . ? O90 H902'c 2.563(5) . . ? C90 C902' 2.72(4) . . ? C90 H901a 1.974(9) . . ? C90 H901b 1.964(10) . . ? C90 H901c 1.993(9) . . ? C90 H902a 2.064(12) . . ? C90 H902b 2.062(11) . . ? C90 H902c 2.118(12) . . ? C90 H901'b 1.638(9) . . ? C90 H901'c 2.346(9) . . ? C901 C902 2.58(2) . . ? C901 C902' 2.48(4) . . ? C901 H902c 2.660(13) . . ? C901 H902'a 2.453(13) . . ? C901 H902'b 2.641(14) . . ? C902 C90' 2.91(2) . . ? C902 H901a 2.592(18) . . ? C902 H901'a 2.031(17) . . ? C902 H901'b 2.503(18) . . ? C90' H901a 2.322(18) . . ? C90' H901c 1.75(2) . . ? C90' H901'a 1.935(18) . . ? C90' H901'b 1.921(17) . . ? C90' H901'c 1.968(18) . . ? C90' H902'a 1.958(19) . . ? C90' H902'b 1.949(17) . . ? C90' H902'c 1.958(17) . . ? C902' H143c 2.30(3) . . ? C902' H901b 2.25(3) . . ? C902' H901c 2.20(3) . . ? C902' H901'c 2.46(3) . . ? O01 H302a 2.54(2) . '3 675' ? O01 H802a 2.20(2) . '2 545' ? H13 H143b 2.3379(4) . . ? H13 H143c 2.1430(3) . . ? H13 H25 2.3725(5) . . ? H142a H142b 1.5514(3) . . ? H142a H142c 1.5511(2) . . ? H142b H142c 1.5512(3) . . ? H142b H15 2.1620(4) . . ? H143a H143b 1.5512(2) . . ? H143a H143c 1.5516(2) . . ? H143b H143c 1.5513(2) . . ? H143c H902'a 1.9888(4) . . ? H143c H902'c 2.2374(3) . . ? H144a H144b 1.5512(2) . . ? H144a H144c 1.5513(3) . . ? H144b H144c 1.5513(2) . . ? H1a H1b 1.55127(19) . . ? H1a H91 2.26(5) . . ? H23 H244c 2.2734(4) . . ? H242a H242b 1.5514(3) . . ? H242a H242c 1.5513(2) . . ? H242a H902'c 2.2244(5) . '3 665' ? H242b H242c 1.5513(2) . . ? H242b H8a 2.3395(4) . '3 675' ? H243a H243b 1.5514(2) . . ? H243a H243c 1.5513(2) . . ? H243b H243c 1.5516(3) . . ? H243b H25 2.2695(4) . . ? H243c H25 2.2672(4) . . ? H244a H244b 1.5514(2) . . ? H244a H244c 1.5514(3) . . ? H244a H53 2.3749(4) . '1 545' ? H244b H244c 1.5514(3) . . ? H2a H2b 1.5513(3) . . ? H33 H344b 2.0800(3) . . ? H342a H342b 1.5513(2) . . ? H342a H342c 1.5512(3) . . ? H342b H342c 1.5515(2) . . ? H342c H35 2.0939(3) . . ? H343a H343b 1.5512(3) . . ? H343a H343c 1.5514(2) . . ? H343b H343c 1.5515(2) . . ? H344a H344b 1.5511(2) . . ? H344a H344c 1.5514(3) . . ? H344b H344c 1.5506(3) . . ? H3a H3b 1.5516(2) . . ? H3b H81 2.36(4) . '3 675' ? H41 H4b 2.28(4) . . ? H43 H442b 2.3208(3) . . ? H43 H444c 2.3464(4) . . ? H442a H442b 1.5512(3) . . ? H442a H442c 1.5511(2) . . ? H442b H442c 1.5512(3) . . ? H443a H443b 1.5512(2) . . ? H443a H443c 1.5515(2) . . ? H443b H443c 1.5515(2) . . ? H443b H45 2.1737(4) . . ? H443c H444b 2.3637(5) . . ? H443c H45 2.2784(4) . . ? H444a H444b 1.5514(2) . . ? H444a H444c 1.5513(3) . . ? H444b H444c 1.5515(3) . . ? H45 H4a 2.3715(3) . . ? H4a H4b 1.5512(3) . . ? H51 H5a 2.09(4) . . ? H53 H544b 2.2466(3) . . ? H53 H544c 2.3180(3) . . ? H542a H542b 1.5512(3) . . ? H542a H542c 1.5513(3) . . ? H542b H542c 1.5511(2) . . ? H542c H55 2.2459(3) . . ? H543a H543b 1.5511(3) . . ? H543a H543c 1.5515(2) . . ? H543b H543c 1.5515(2) . . ? H543b H55 2.3822(4) . . ? H544a H544b 1.5511(2) . . ? H544a H544c 1.5513(3) . . ? H544b H544c 1.5513(2) . . ? H55 H5b 2.3751(4) . . ? H5a H5b 1.5512(2) . . ? H5b H844a 2.3634(4) . '4 574' ? H61 H7a 2.21(4) . . ? H63 H644b 2.1570(3) . . ? H63 H644c 2.3771(5) . . ? H63 H7b 2.3700(3) . . ? H642a H642b 1.5512(2) . . ? H642a H642c 1.5514(3) . . ? H642b H642c 1.5510(2) . . ? H642c H65 2.1981(5) . . ? H643a H643b 1.5513(3) . . ? H643a H643c 1.5515(3) . . ? H643b H643c 1.5513(3) . . ? H644a H644b 1.5514(2) . . ? H644a H644c 1.5513(2) . . ? H644b H644c 1.5515(3) . . ? H6a H6b 1.5515(3) . . ? H73 H744b 2.0781(3) . . ? H742a H742b 1.5514(2) . . ? H742a H742c 1.5513(2) . . ? H742b H742c 1.5513(3) . . ? H743a H743b 1.5512(3) . . ? H743a H743c 1.5514(2) . . ? H743b H743c 1.5510(2) . . ? H743c H75 2.0695(3) . . ? H744a H744b 1.5513(2) . . ? H744a H744c 1.5513(3) . . ? H744b H744c 1.5515(2) . . ? H7a H7b 1.5515(2) . . ? H81 H9a 2.12(4) . . ? H83 H844b 2.1287(3) . . ? H83 H9b 2.3764(4) . . ? H842a H842b 1.5515(2) . . ? H842a H842c 1.5517(2) . . ? H842b H842c 1.5515(2) . . ? H843a H843b 1.5512(3) . . ? H843a H843c 1.5510(2) . . ? H843b H843c 1.5512(3) . . ? H843c H85 2.1468(4) . . ? H844a H844b 1.5514(2) . . ? H844a H844c 1.5514(3) . . ? H844b H844c 1.5514(3) . . ? H844c H802c 2.2541(3) . . ? H85 H8b 2.3525(3) . . ? H8a H8b 1.5514(2) . . ? H93 H944b 2.0893(4) . . ? H942a H942b 1.5511(3) . . ? H942a H942c 1.5514(2) . . ? H942b H942c 1.5514(3) . . ? H942c H95 2.1696(3) . . ? H943a H943b 1.5513(2) . . ? H943a H943c 1.5513(2) . . ? H943b H943c 1.5514(3) . . ? H944a H944b 1.5514(2) . . ? H944a H944c 1.5514(3) . . ? H944b H944c 1.5513(2) . . ? H9a H9b 1.5513(2) . . ? H101a H101b 1.5513(2) . . ? H101a H101c 1.5725(2) . . ? H101a H101'c 1.5990(2) . . ? H101b H101c 1.5550(3) . . ? H101b H101'a 1.8109(3) . . ? H101b H101'c 1.5450(3) . . ? H101c H101'a 1.54526(19) . . ? H101c H101'b 1.5453(2) . . ? H102a H102b 1.5514(3) . . ? H102a H102c 1.5240(3) . . ? H102a H102'b 1.0234(2) . . ? H102a H102'c 1.6447(2) . . ? H102b H102c 1.5469(3) . . ? H102b H102'a 1.8080(3) . . ? H102b H102'c 1.4827(3) . . ? H102c H102'a 1.5175(2) . . ? H102c H102'b 1.5177(3) . . ? H101'a H101'b 1.5514(3) . . ? H101'a H101'c 1.55337(19) . . ? H101'b H101'c 1.5635(2) . . ? H102'a H102'b 1.5512(2) . . ? H102'a H102'c 1.5976(2) . . ? H102'b H102'c 1.5598(3) . . ? H201a H201b 1.5513(2) . . ? H201a H201c 1.5497(2) . . ? H201a H201'b 1.05857(16) . . ? H201a H201'c 1.6596(2) . . ? H201b H201c 1.5511(3) . . ? H201b H201'a 1.7990(3) . . ? H201b H201'c 1.4937(3) . . ? H201c H201'a 1.5197(2) . . ? H201c H201'b 1.5197(3) . . ? H202a H202b 1.5515(3) . . ? H202a H202c 1.5202(3) . . ? H202a H202'b 1.8306(3) . . ? H202a H202'c 1.5202(3) . . ? H202b H202c 1.5463(2) . . ? H202b H202'a 1.00116(17) . . ? H202b H202'c 1.5463(2) . . ? H202c H202'a 1.5386(2) . . ? H202c H202'b 1.5388(3) . . ? H201'a H201'b 1.5513(3) . . ? H201'a H201'c 1.5949(2) . . ? H201'b H201'c 1.5592(3) . . ? H202'a H202'b 1.5515(2) . . ? H202'a H202'c 1.5386(2) . . ? H202'b H202'c 1.5388(3) . . ? H301a H301b 1.5514(2) . . ? H301a H301c 1.5366(2) . . ? H301b H301c 1.5490(3) . . ? H301c H701c 2.3886(5) . '3 675' ? H302a H302b 1.5512(2) . . ? H302a H302c 1.5484(3) . . ? H302b H302c 1.5336(2) . . ? H401a H401b 1.5511(2) . . ? H401a H401c 1.5575(2) . . ? H401b H401c 1.5856(2) . . ? H402a H402b 1.5514(2) . . ? H402a H402c 1.5462(3) . . ? H402b H402c 1.5188(2) . . ? H501a H501b 1.5513(3) . . ? H501a H501c 1.6274(2) . . ? H501b H501c 1.5660(2) . . ? H501c H502b 2.3594(3) . . ? H502a H502b 1.5514(3) . . ? H502a H502c 1.5503(3) . . ? H502b H502c 1.5464(2) . . ? H601a H601b 1.5512(2) . . ? H601a H601c 1.5523(3) . . ? H601b H601c 1.5517(3) . . ? H602a H602b 1.5513(3) . . ? H602a H602c 1.5437(2) . . ? H602b H602c 1.5501(2) . . ? H701a H701b 1.5515(2) . . ? H701a H701c 1.5555(2) . . ? H701b H701c 1.5755(3) . . ? H702a H702b 1.5513(3) . . ? H702a H702c 1.5481(2) . . ? H702b H702c 1.5507(2) . . ? H801a H801b 1.5513(3) . . ? H801a H801c 1.5510(3) . . ? H801b H801c 1.5487(2) . . ? H802a H802b 1.5515(2) . . ? H802a H802c 1.5472(2) . . ? H802b H802c 1.5262(2) . . ? H901a H901b 1.5513(3) . . ? H901a H901c 1.5547(2) . . ? H901a H901'a 1.2042(2) . . ? H901a H901'c 1.2993(2) . . ? H901b H901c 1.5705(2) . . ? H901b H901'a 1.9256(2) . . ? H901b H901'b 1.1797(2) . . ? H901b H901'c 1.1340(2) . . ? H901b H902'b 2.0745(4) . . ? H901c H901'a 1.08849(17) . . ? H901c H901'b 1.8849(3) . . ? H901c H902'a 1.8290(3) . . ? H902a H902b 1.5513(3) . . ? H902a H902c 1.5584(3) . . ? H902b H902c 1.5903(2) . . ? H902c H901'a 1.8679(3) . . ? H901'a H901'b 1.5514(2) . . ? H901'a H901'c 1.5592(2) . . ? H901'b H901'c 1.5949(2) . . ? H901'c H902'a 2.2509(3) . . ? H901'c H902'b 2.3904(4) . . ? H902'a H902'b 1.5515(2) . . ? H902'a H902'c 1.5607(3) . . ? H902'b H902'c 1.5530(3) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 4660 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 26 _reflns_limit_k_min 0 _reflns_limit_k_max 25 _reflns_limit_l_min -46 _reflns_limit_l_max 46 _reflns_number_observed ? _reflns_d_resolution_high .723 _reflns_d_resolution_low 12.837 _diffrn_reflns_av_sigmaI/netI .097 _diffrn_reflns_theta_min 1.58 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970' _refine_ls_matrix_type atomblock _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .088 _refine_ls_wR_factor_all .07 _refine_ls_goodness_of_fit_all 1.482 _refine_ls_shift/su_mean .002 #===END #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end