#------------------------------------------------------------------------------ #$Date: 2021-11-26 01:58:25 +0200 (Fri, 26 Nov 2021) $ #$Revision: 270884 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/89/7708945.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7708945 loop_ _publ_author_name 'Wu, Min-Yu' 'Xu, Jing-Xiang' 'Chen , Yi-Hsin' 'Lu, I-Chung' 'Han, Jeng-Liang' 'Lin, Po-Heng' _publ_section_title ; Self-assembled Lanthanide-based Helixes: Synthetic Control of the Helical Handedness by Chirality of the Ligand ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT03833H _journal_year 2021 _chemical_absolute_configuration unk _chemical_formula_moiety 'C60 H56 Eu4 N18 O52 S6, 6(H2 O)' _chemical_formula_sum 'C60 H68 Eu4 N18 O58 S6' _chemical_formula_weight 2769.52 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2021-05-25 _audit_creation_method ; Olex2 1.2-ac3 (compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318) ; _audit_update_record ; 2021-06-28 deposited with the CCDC. 2021-11-24 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.4163(4) _cell_length_b 17.0714(9) _cell_length_c 31.8351(15) _cell_measurement_reflns_used 9739 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 26.38 _cell_measurement_theta_min 2.71 _cell_volume 4574.0(4) _computing_cell_refinement 'SAINT V8.40A (?, 2016)' _computing_data_reduction 'SAINT V8.40A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'XT (Sheldrick, 2015)' _diffrn_ambient_temperature 150.15 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71076 _diffrn_reflns_av_R_equivalents 0.0537 _diffrn_reflns_av_unetI/netI 0.0311 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_number 72487 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.243 _diffrn_reflns_theta_max 26.399 _diffrn_reflns_theta_min 2.503 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.963 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6065 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0806 before and 0.0645 after correction. The Ratio of minimum to maximum transmission is 0.8137. The \l/2 correction factor is Not present. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 2.011 _exptl_crystal_description BLOCK _exptl_crystal_F_000 2732 _exptl_crystal_size_max 0.568 _exptl_crystal_size_mid 0.454 _exptl_crystal_size_min 0.356 _refine_diff_density_max 1.023 _refine_diff_density_min -1.422 _refine_diff_density_rms 0.208 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.006(13) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.243 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 681 _refine_ls_number_reflns 9364 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.243 _refine_ls_R_factor_all 0.0291 _refine_ls_R_factor_gt 0.0277 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+7.4790P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0753 _refine_ls_wR_factor_ref 0.0830 _reflns_Friedel_coverage 0.784 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 0.999 _reflns_number_gt 9208 _reflns_number_total 9364 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL mo_wc_26_d_0m_a.res in P1 New:P212121 mo_wc_26_d_0m_pl.res created by SHELXL-2018/3 at 15:05:10 on 25-May-2021 CELL 0.71076 8.4163 17.0714 31.8351 90 90 90 ZERR 2 0.0004 0.0009 0.0015 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,-Z SYMM -X,0.5+Y,0.5-Z SFAC C H Eu N O S UNIT 120 136 8 36 116 12 L.S. 20 PLAN -150 TEMP -123 FREE Eu2 C20 FREE Eu1 C10 FREE H5b H5a FREE H03b H03a CONF fmap 2 acta NOHKL TWIN -1 0 0 0 -1 0 0 0 -1 2 REM REM REM WGHT 0.042000 7.479000 BASF 0.00628 FVAR 0.21879 EU2 3 0.277685 -0.011109 0.075963 11.00000 0.01161 0.00882 = 0.00810 -0.00080 -0.00248 0.00057 EU1 3 0.175579 -0.194230 -0.096883 11.00000 0.01243 0.01224 = 0.00971 0.00006 -0.00108 -0.00138 S2 6 -0.202985 0.047231 -0.008418 11.00000 0.01054 0.03375 = 0.02293 -0.00738 -0.00576 0.00130 S3 6 0.726225 0.028371 0.173418 11.00000 0.01680 0.02410 = 0.02873 0.00751 -0.00820 -0.00289 S1 6 -0.109174 -0.061213 -0.219700 11.00000 0.02208 0.02655 = 0.02352 0.01133 -0.00759 -0.00406 O12 5 0.082951 0.053579 0.112791 11.00000 0.01741 0.02043 = 0.01180 0.00167 -0.00033 0.00732 O18 5 0.443600 -0.002248 0.014451 11.00000 0.01377 0.02886 = 0.02078 0.00294 0.00336 0.00148 AFIX 7 H18A 2 0.457602 -0.045816 -0.006150 11.00000 -1.50000 H18B 2 0.545479 -0.008163 0.021281 11.00000 -1.50000 AFIX 0 O13 5 0.375712 0.116381 0.076959 11.00000 0.02577 0.01195 = 0.01084 0.00003 -0.00428 -0.00230 O11 5 -0.319702 -0.242255 -0.132224 11.00000 0.01141 0.02940 = 0.03315 0.00693 -0.00401 -0.00293 O4 5 0.379136 -0.210349 -0.148931 11.00000 0.01440 0.04006 = 0.01904 -0.00133 -0.00041 -0.00100 AFIX 7 H4A 2 0.393967 -0.226999 -0.174711 11.00000 -1.50000 H4B 2 0.481767 -0.212978 -0.137161 11.00000 -1.50000 AFIX 0 O3 5 0.087017 -0.136935 -0.034526 11.00000 0.02896 0.01668 = 0.00831 -0.00404 0.00099 -0.00165 O16 5 0.609133 -0.185363 0.131977 11.00000 0.02242 0.01036 = 0.01635 -0.00108 -0.00054 0.00403 O14 5 0.158727 -0.102379 0.029740 11.00000 0.02320 0.01436 = 0.00762 -0.00090 -0.00596 -0.00111 O1 5 0.238540 -0.064320 -0.110023 11.00000 0.02107 0.01683 = 0.01403 0.00000 -0.00060 -0.00273 O15 5 0.490429 -0.102469 0.087750 11.00000 0.02352 0.01994 = 0.00908 -0.00198 -0.00140 0.00664 O17 5 0.139179 -0.103797 0.120819 11.00000 0.02589 0.01824 = 0.01839 -0.00221 0.00266 -0.00431 AFIX 7 H17A 2 0.112700 -0.081167 0.144780 11.00000 -1.50000 H17B 2 0.201329 -0.144297 0.126249 11.00000 -1.50000 AFIX 0 O8 5 0.693873 0.010175 -0.125716 11.00000 0.01853 0.07724 = 0.02751 -0.00575 -0.00527 0.00048 O7 5 0.508816 -0.002409 -0.079205 11.00000 0.04494 0.04288 = 0.02035 0.00026 -0.00844 -0.02132 O2 5 -0.105460 -0.195314 -0.098509 11.00000 0.01600 0.02432 = 0.01088 -0.00139 0.00112 0.00073 O19 5 0.140568 0.127788 0.184874 11.00000 0.03576 0.04245 = 0.02627 -0.00263 -0.01406 0.00987 O5 5 0.212002 -0.301846 -0.049033 11.00000 0.04568 0.02474 = 0.01484 0.00295 -0.00849 -0.00427 AFIX 7 H5A 2 0.187293 -0.287347 -0.022764 11.00000 -1.50000 H5B 2 0.255375 -0.317714 -0.029842 11.00000 -1.50000 AFIX 0 O9 5 0.558206 0.105500 -0.261568 11.00000 0.02807 0.06137 = 0.04173 0.01510 0.01062 -0.01745 O24 5 0.155067 0.328600 0.085458 11.00000 0.02630 0.02386 = 0.03539 0.00974 0.00293 0.01285 O23 5 0.242052 0.242389 0.041843 11.00000 0.03183 0.02738 = 0.02063 0.00222 -0.01053 0.00366 O22 5 -0.393920 0.301064 0.045949 11.00000 0.02269 0.02781 = 0.02546 0.00092 -0.00087 0.00874 O6 5 0.420774 -0.165801 -0.059345 11.00000 0.02457 0.02031 = 0.03034 0.00247 -0.01062 -0.00669 AFIX 7 H6A 2 0.463241 -0.187651 -0.031731 11.00000 -1.50000 H6B 2 0.431399 -0.114730 -0.056012 11.00000 -1.50000 AFIX 0 O10 5 0.346850 0.059529 -0.291454 11.00000 0.03629 0.05192 = 0.01930 0.01484 -0.00816 -0.01390 O25 5 0.431710 0.376507 0.212873 11.00000 0.08330 0.03203 = 0.03843 -0.02230 -0.00771 0.01668 O21 5 -0.302638 0.363739 0.100390 11.00000 0.04357 0.01059 = 0.04758 -0.00523 0.00300 0.00713 O26 5 0.608377 0.294537 0.235535 11.00000 0.08053 0.03691 = 0.02067 -0.00713 -0.02081 -0.00563 O20 5 -0.015388 0.218181 0.202166 11.00000 0.08235 0.08690 = 0.03317 -0.03033 -0.02058 0.04945 N2 4 0.553679 0.003569 -0.116104 11.00000 0.02539 0.02721 = 0.01575 0.00083 -0.00766 -0.00694 N1 4 0.047570 -0.157127 -0.169830 11.00000 0.01663 0.01270 = 0.01119 0.00287 -0.00157 -0.00179 N5 4 0.038245 0.173410 0.176676 11.00000 0.02138 0.03708 = 0.01727 -0.00625 -0.00040 0.00289 N7 4 0.426183 0.002348 0.147319 11.00000 0.01342 0.00868 = 0.01344 0.00044 0.00319 0.00151 AFIX 13 H7 2 0.354157 0.025300 0.169060 11.00000 -1.20000 AFIX 0 N4 4 0.097790 0.050059 0.018147 11.00000 0.00973 0.01102 = 0.01128 -0.00160 -0.00168 -0.00338 AFIX 13 H4 2 0.132477 0.104585 0.011242 11.00000 -1.20000 AFIX 0 N8 4 0.241726 0.273103 0.077035 11.00000 0.01847 0.01556 = 0.02711 0.00855 0.00065 -0.00059 N3 4 0.431749 0.069222 -0.260103 11.00000 0.02202 0.03750 = 0.02246 0.00831 0.00407 -0.00113 N6 4 -0.306700 0.305600 0.076427 11.00000 0.02064 0.01863 = 0.02294 0.00508 0.01493 0.00523 N9 4 0.507303 0.314587 0.210367 11.00000 0.05783 0.02210 = 0.01610 -0.00603 -0.00101 -0.00612 C11 1 -0.007217 0.112301 0.105497 11.00000 0.00992 0.01421 = 0.01635 0.00488 0.00141 0.00223 C9 1 -0.111401 -0.194320 -0.174365 11.00000 0.01747 0.01546 = 0.01435 0.00054 -0.00488 0.00056 AFIX 13 H9 2 -0.096265 -0.245542 -0.189070 11.00000 -1.20000 AFIX 0 C30 1 0.534621 -0.124612 0.124134 11.00000 0.01146 0.00803 = 0.01211 -0.00019 -0.00073 -0.00145 C16 1 -0.089088 0.117409 0.065852 11.00000 0.01500 0.01727 = 0.01094 0.00178 0.00022 -0.00002 C10 1 -0.185698 -0.211201 -0.131792 11.00000 0.01276 0.01484 = 0.01828 0.00017 -0.00352 0.00332 C18 1 -0.054351 0.014925 -0.045560 11.00000 0.02031 0.01851 = 0.01440 0.00037 -0.00556 -0.00167 AFIX 23 H18C 2 -0.089048 -0.033727 -0.059782 11.00000 -1.20000 H18D 2 -0.035258 0.055681 -0.067100 11.00000 -1.20000 AFIX 0 C19 1 0.097595 0.000074 -0.019676 11.00000 0.01205 0.01936 = 0.00733 0.00105 -0.00226 -0.00192 AFIX 13 H19 2 0.191154 0.014920 -0.037326 11.00000 -1.20000 AFIX 0 C12 1 -0.034395 0.173916 0.134331 11.00000 0.01485 0.02527 = 0.01362 -0.00128 0.00535 0.00023 C20 1 0.115465 -0.086934 -0.007246 11.00000 0.00995 0.01778 = 0.01570 -0.00341 0.00079 -0.00140 C28 1 0.628626 -0.060197 0.191069 11.00000 0.02499 0.01144 = 0.01486 -0.00042 -0.00685 0.00157 AFIX 23 H28B 2 0.702869 -0.105125 0.189885 11.00000 -1.20000 H28A 2 0.591065 -0.054062 0.220354 11.00000 -1.20000 AFIX 0 C27 1 0.561983 0.056490 0.138748 11.00000 0.01232 0.01444 = 0.01307 0.00268 0.00217 0.00006 AFIX 13 H27 2 0.597377 0.047026 0.109195 11.00000 -1.20000 AFIX 0 C29 1 0.489146 -0.073492 0.161705 11.00000 0.01509 0.00670 = 0.01469 0.00006 -0.00063 0.00222 AFIX 13 H29 2 0.403575 -0.100970 0.177761 11.00000 -1.20000 AFIX 0 C22 1 0.345178 0.242495 0.109194 11.00000 0.01852 0.01198 = 0.01645 0.00453 -0.00076 -0.00013 C15 1 -0.185349 0.180717 0.057428 11.00000 0.01126 0.02101 = 0.01537 0.00482 0.00475 0.00202 AFIX 43 H15 2 -0.240208 0.183533 0.031392 11.00000 -1.20000 AFIX 0 C26 1 0.504566 0.139076 0.141265 11.00000 0.01582 0.01242 = 0.01152 0.00226 0.00072 -0.00146 C7 1 0.026246 -0.071438 -0.174958 11.00000 0.01642 0.01996 = 0.01831 0.00528 -0.00129 -0.00201 C21 1 0.405496 0.163986 0.106736 11.00000 0.01375 0.01005 = 0.01047 0.00237 0.00015 -0.00074 C14 1 -0.202901 0.240337 0.086586 11.00000 0.01037 0.01192 = 0.02043 0.00631 0.00550 0.00120 C17 1 -0.064626 0.049554 0.035891 11.00000 0.01795 0.01545 = 0.01160 -0.00113 -0.00105 0.00011 C25 1 0.538091 0.187817 0.174161 11.00000 0.02003 0.01446 = 0.01226 0.00112 -0.00194 -0.00580 AFIX 43 H25 2 0.605726 0.170712 0.196221 11.00000 -1.20000 AFIX 0 C23 1 0.375383 0.290445 0.143342 11.00000 0.02512 0.01051 = 0.02281 0.00051 0.00847 0.00155 AFIX 43 H23 2 0.330169 0.341358 0.144836 11.00000 -1.20000 AFIX 0 C6 1 0.183699 -0.032561 -0.180331 11.00000 0.01736 0.01461 = 0.01862 0.00150 -0.00056 0.00137 C1 1 0.286053 -0.031241 -0.143690 11.00000 0.01879 0.01086 = 0.01227 -0.00163 0.00178 -0.00149 C4 1 0.383555 0.035246 -0.220638 11.00000 0.02398 0.02684 = 0.01555 0.00469 0.00407 -0.00204 C3 1 0.485967 0.036942 -0.187120 11.00000 0.01671 0.01985 = 0.01999 -0.00120 0.00204 -0.00583 AFIX 43 H3 2 0.588202 0.060011 -0.189759 11.00000 -1.20000 AFIX 0 C2 1 0.437526 0.004353 -0.149292 11.00000 0.02262 0.01813 = 0.01177 0.00045 -0.00429 0.00127 C13 1 -0.130342 0.237657 0.124983 11.00000 0.01710 0.01467 = 0.02039 -0.00270 0.00636 -0.00281 AFIX 43 H13 2 -0.145300 0.278552 0.144831 11.00000 -1.20000 AFIX 0 C5 1 0.233172 0.000804 -0.217572 11.00000 0.01834 0.02563 = 0.01589 0.00200 0.00065 0.00526 AFIX 43 H5 2 0.164670 0.000389 -0.241288 11.00000 -1.20000 AFIX 0 C8 1 -0.228433 -0.143916 -0.201351 11.00000 0.02268 0.02458 = 0.02299 0.01056 -0.00751 -0.00231 C24 1 0.471978 0.263314 0.175156 11.00000 0.03126 0.01430 = 0.01434 -0.00373 0.00444 -0.00597 AFIX 6 O27 5 0.191792 0.734610 0.032730 11.00000 0.02600 0.02070 = 0.01830 0.00383 -0.00565 -0.00247 H27A 2 0.254988 0.717145 0.052283 11.00000 -1.50000 H27B 2 0.165762 0.782782 0.038226 11.00000 -1.50000 AFIX 6 O28 5 0.931715 0.358701 0.014975 11.00000 0.02697 0.03828 = 0.01978 0.01128 -0.00490 -0.00972 H28C 2 1.024979 0.353506 0.026367 11.00000 -1.50000 H28D 2 0.925824 0.329268 -0.007344 11.00000 -1.50000 AFIX 6 O03V 5 0.213513 0.238000 0.269622 11.00000 0.04835 0.05215 = 0.02906 0.00606 -0.00809 0.00345 H03A 2 0.165771 0.287090 0.266773 11.00000 -1.50000 H03B 2 0.143613 0.261891 0.254082 11.00000 -1.50000 AFIX 0 H17 2 -0.089490 0.001942 0.053339 11.00000 0.00569 H7A 2 -0.011639 -0.058711 -0.148048 11.00000 0.00264 HKLF 4 REM mo_wc_26_d_0m_a.res in P1 New:P212121 REM wR2 = 0.0830, GooF = S = 1.243, Restrained GooF = 1.243 for all data REM R1 = 0.0277 for 9208 Fo > 4sig(Fo) and 0.0291 for all 9364 data REM 681 parameters refined using 0 restraints END WGHT 0.0424 7.4793 REM Highest difference peak 1.023, deepest hole -1.422, 1-sigma level 0.208 Q1 1 0.6737 0.0486 0.1974 11.00000 0.05 1.02 Q2 1 0.2157 0.0113 0.0777 11.00000 0.05 0.98 Q3 1 -0.3233 -0.1214 -0.1892 11.00000 0.05 0.93 Q4 1 0.2217 -0.0348 0.0765 11.00000 0.05 0.91 Q5 1 0.1816 0.4016 0.0775 11.00000 0.05 0.83 Q6 1 0.3317 0.0226 0.0776 11.00000 0.05 0.77 Q7 1 -0.2673 -0.1761 -0.2288 11.00000 0.05 0.76 Q8 1 0.3140 -0.0423 0.0770 11.00000 0.05 0.74 Q9 1 -0.3434 -0.0772 -0.2445 11.00000 0.05 0.68 Q10 1 0.6886 -0.1211 -0.0766 11.00000 0.05 0.67 Q11 1 -0.3199 -0.1460 -0.2172 11.00000 0.05 0.67 Q12 1 0.2514 -0.2404 -0.0965 11.00000 0.05 0.66 Q13 1 -0.2861 0.0402 -0.0045 11.00000 0.05 0.64 Q14 1 0.0608 0.2603 0.1890 11.00000 0.05 0.62 Q15 1 -0.1836 0.0331 0.0160 11.00000 0.05 0.61 Q16 1 0.8034 -0.0180 0.1465 11.00000 0.05 0.60 Q17 1 0.6455 -0.0531 -0.1238 11.00000 0.05 0.58 Q18 1 0.6244 0.1164 -0.2332 11.00000 0.05 0.57 Q19 1 0.7867 0.0075 0.1800 11.00000 0.05 0.56 Q20 1 0.8031 -0.0215 -0.0809 11.00000 0.05 0.55 Q21 1 0.6973 0.0522 -0.2424 11.00000 0.05 0.55 Q22 1 -0.0855 -0.0178 0.0720 11.00000 0.05 0.54 Q23 1 0.6668 0.0081 -0.1807 11.00000 0.05 0.54 Q24 1 0.6636 0.1252 -0.1967 11.00000 0.05 0.54 Q25 1 0.8586 -0.0327 0.2029 11.00000 0.05 0.53 Q26 1 0.8078 0.0361 0.1273 11.00000 0.05 0.53 Q27 1 -0.3215 -0.1223 -0.1209 11.00000 0.05 0.53 Q28 1 -0.1253 0.0564 0.0962 11.00000 0.05 0.52 Q29 1 0.2911 -0.0036 0.0900 11.00000 0.05 0.52 Q30 1 0.2610 0.3587 0.0779 11.00000 0.05 0.52 Q31 1 -0.4201 -0.1357 -0.2115 11.00000 0.05 0.51 Q32 1 -0.1850 0.3088 0.0874 11.00000 0.05 0.51 Q33 1 -0.1288 0.1568 0.0671 11.00000 0.05 0.51 Q34 1 0.7754 0.0799 -0.0852 11.00000 0.05 0.51 Q35 1 -0.2340 -0.0211 0.0421 11.00000 0.05 0.51 Q36 1 0.6518 0.0584 -0.2092 11.00000 0.05 0.51 Q37 1 -0.3246 0.0406 -0.0491 11.00000 0.05 0.51 Q38 1 0.8647 -0.0213 0.1749 11.00000 0.05 0.51 Q39 1 0.2978 0.3811 0.0831 11.00000 0.05 0.51 Q40 1 -0.2145 0.2030 0.0777 11.00000 0.05 0.51 Q41 1 -0.0990 0.1948 0.1245 11.00000 0.05 0.51 Q42 1 -0.1513 0.0914 -0.0075 11.00000 0.05 0.50 Q43 1 -0.3357 -0.0641 -0.2190 11.00000 0.05 0.50 Q44 1 -0.0415 0.1799 0.1893 11.00000 0.05 0.50 Q45 1 -0.3833 -0.1840 -0.1208 11.00000 0.05 0.50 Q46 1 -0.2877 0.0254 -0.2024 11.00000 0.05 0.49 Q47 1 0.0670 -0.1959 -0.0976 11.00000 0.05 0.49 Q48 1 0.7961 -0.1084 -0.0561 11.00000 0.05 0.49 Q49 1 0.5756 -0.1208 -0.1164 11.00000 0.05 0.49 Q50 1 -0.2042 -0.0329 0.0761 11.00000 0.05 0.49 Q51 1 0.1218 -0.2471 -0.0968 11.00000 0.05 0.49 Q52 1 -0.2150 -0.0386 -0.0612 11.00000 0.05 0.48 Q53 1 0.6547 0.0295 -0.2599 11.00000 0.05 0.48 Q54 1 -0.0404 0.2013 0.2012 11.00000 0.05 0.48 Q55 1 0.6648 0.0951 -0.1112 11.00000 0.05 0.48 Q56 1 0.7153 -0.0569 -0.0905 11.00000 0.05 0.48 Q57 1 0.6918 0.0562 -0.2033 11.00000 0.05 0.48 Q58 1 -0.3810 -0.1017 -0.2713 11.00000 0.05 0.48 Q59 1 -0.2632 -0.1025 -0.1405 11.00000 0.05 0.48 Q60 1 0.7893 0.0966 0.2234 11.00000 0.05 0.47 Q61 1 0.3068 0.4211 0.2354 11.00000 0.05 0.47 Q62 1 -0.2089 0.0568 0.0403 11.00000 0.05 0.47 Q63 1 0.7139 -0.0020 0.0947 11.00000 0.05 0.47 Q64 1 -0.4290 -0.1745 -0.2064 11.00000 0.05 0.47 Q65 1 -0.2052 -0.0944 -0.0782 11.00000 0.05 0.47 Q66 1 -0.2731 -0.1002 0.0792 11.00000 0.05 0.47 Q67 1 0.6850 0.0650 0.0953 11.00000 0.05 0.47 Q68 1 -0.2393 0.0172 -0.2192 11.00000 0.05 0.47 Q69 1 0.6629 -0.0636 -0.0602 11.00000 0.05 0.46 Q70 1 -0.2399 0.0974 -0.0176 11.00000 0.05 0.46 Q71 1 0.0124 0.3210 0.2149 11.00000 0.05 0.46 Q72 1 0.6937 0.0439 -0.0934 11.00000 0.05 0.46 Q73 1 0.1469 -0.3478 -0.0522 11.00000 0.05 0.46 Q74 1 -0.3200 -0.0828 -0.1620 11.00000 0.05 0.46 Q75 1 0.7733 -0.0446 -0.1266 11.00000 0.05 0.46 Q76 1 -0.2152 -0.0722 -0.2457 11.00000 0.05 0.46 Q77 1 -0.2363 0.0800 -0.0546 11.00000 0.05 0.45 Q78 1 -0.2381 0.0674 -0.0271 11.00000 0.05 0.45 Q79 1 0.6719 -0.1227 -0.0336 11.00000 0.05 0.45 Q80 1 0.6002 0.0401 -0.1656 11.00000 0.05 0.45 Q81 1 -0.2854 -0.2241 -0.1943 11.00000 0.05 0.45 Q82 1 -0.3426 0.1389 -0.0191 11.00000 0.05 0.45 Q83 1 -0.2046 -0.1052 0.0765 11.00000 0.05 0.45 Q84 1 -0.1963 -0.0156 0.0178 11.00000 0.05 0.45 Q85 1 -0.2427 -0.0021 -0.0381 11.00000 0.05 0.45 Q86 1 -0.1635 0.0083 -0.0118 11.00000 0.05 0.44 Q87 1 0.5644 -0.0261 -0.0995 11.00000 0.05 0.44 Q88 1 -0.1964 -0.1426 -0.0856 11.00000 0.05 0.44 Q89 1 -0.3981 0.0460 -0.0249 11.00000 0.05 0.44 Q90 1 0.6798 -0.0847 0.2073 11.00000 0.05 0.44 Q91 1 0.6278 -0.0225 -0.0633 11.00000 0.05 0.44 Q92 1 -0.0266 0.1387 0.1253 11.00000 0.05 0.44 Q93 1 0.2714 -0.3400 -0.0765 11.00000 0.05 0.43 Q94 1 0.6636 -0.0130 0.1875 11.00000 0.05 0.43 Q95 1 0.2650 0.3289 0.2101 11.00000 0.05 0.43 Q96 1 -0.3920 -0.2359 -0.1992 11.00000 0.05 0.43 Q97 1 0.7517 0.1448 -0.2408 11.00000 0.05 0.43 Q98 1 -0.1494 -0.0792 -0.0082 11.00000 0.05 0.43 Q99 1 0.4979 -0.2037 -0.0565 11.00000 0.05 0.43 Q100 1 0.2062 -0.3789 -0.0017 11.00000 0.05 0.43 Q101 1 0.7845 -0.1000 0.1932 11.00000 0.05 0.43 Q102 1 -0.1018 0.2362 0.0943 11.00000 0.05 0.43 Q103 1 0.1666 -0.3559 -0.0945 11.00000 0.05 0.43 Q104 1 -0.1424 0.2372 0.0620 11.00000 0.05 0.43 Q105 1 -0.2060 -0.0183 -0.2040 11.00000 0.05 0.43 Q106 1 0.2199 -0.3795 -0.0315 11.00000 0.05 0.43 Q107 1 0.3501 0.2994 0.0235 11.00000 0.05 0.42 Q108 1 0.6826 0.0373 0.1381 11.00000 0.05 0.42 Q109 1 0.7572 -0.0015 0.1255 11.00000 0.05 0.42 Q110 1 0.8080 -0.0658 0.1728 11.00000 0.05 0.42 Q111 1 -0.1759 0.2546 0.1083 11.00000 0.05 0.42 Q112 1 -0.2623 0.2564 0.0841 11.00000 0.05 0.42 Q113 1 0.7782 0.0085 0.2171 11.00000 0.05 0.42 Q114 1 0.1358 -0.1371 -0.0963 11.00000 0.05 0.42 Q115 1 -0.2994 -0.0592 0.0188 11.00000 0.05 0.42 Q116 1 -0.0017 0.0630 0.0245 11.00000 0.05 0.42 Q117 1 -0.3070 -0.0287 -0.2463 11.00000 0.05 0.42 Q118 1 0.5283 0.0122 -0.2503 11.00000 0.05 0.42 Q119 1 0.7096 -0.0211 0.2117 11.00000 0.05 0.41 Q120 1 0.2678 -0.3033 -0.0949 11.00000 0.05 0.41 Q121 1 -0.1040 -0.0642 0.0851 11.00000 0.05 0.41 Q122 1 0.2776 -0.0043 0.0630 11.00000 0.05 0.41 Q123 1 -0.0874 0.1152 0.0916 11.00000 0.05 0.41 Q124 1 0.1156 -0.2637 -0.0496 11.00000 0.05 0.41 Q125 1 0.7422 -0.0402 0.1869 11.00000 0.05 0.41 Q126 1 0.6265 -0.0020 0.0525 11.00000 0.05 0.41 Q127 1 0.8938 0.0408 0.1978 11.00000 0.05 0.41 Q128 1 -0.0861 0.3053 0.2543 11.00000 0.05 0.41 Q129 1 -0.1036 0.1202 0.0547 11.00000 0.05 0.41 Q130 1 0.6178 0.0477 -0.1158 11.00000 0.05 0.41 Q131 1 -0.2006 -0.0654 -0.1892 11.00000 0.05 0.41 Q132 1 0.6231 -0.0757 -0.1008 11.00000 0.05 0.41 Q133 1 -0.1173 0.0751 0.0714 11.00000 0.05 0.41 Q134 1 0.7175 0.0411 0.2231 11.00000 0.05 0.41 Q135 1 -0.2312 0.0229 -0.2514 11.00000 0.05 0.41 Q136 1 -0.2665 -0.1027 0.0010 11.00000 0.05 0.40 Q137 1 0.3177 -0.3721 -0.0219 11.00000 0.05 0.40 Q138 1 -0.0616 0.0798 0.0534 11.00000 0.05 0.40 Q139 1 -0.1346 0.1579 0.2093 11.00000 0.05 0.40 Q140 1 0.1022 0.3553 0.0766 11.00000 0.05 0.40 Q141 1 -0.1552 0.0636 0.0639 11.00000 0.05 0.40 Q142 1 0.1231 0.3384 0.1071 11.00000 0.05 0.40 Q143 1 -0.2902 -0.0019 0.0194 11.00000 0.05 0.40 Q144 1 0.2314 -0.1432 -0.0958 11.00000 0.05 0.40 Q145 1 -0.2334 0.0950 0.0750 11.00000 0.05 0.40 Q146 1 0.6518 0.0968 -0.1639 11.00000 0.05 0.40 Q147 1 -0.0170 0.3345 0.0930 11.00000 0.05 0.40 Q148 1 0.1018 -0.3146 0.0061 11.00000 0.05 0.39 Q149 1 0.3304 0.3781 0.2263 11.00000 0.05 0.39 Q150 1 0.6941 0.1224 -0.2765 11.00000 0.05 0.39 REM The information below was added by Olex2. REM REM R1 = 0.0277 for 9208 Fo > 4sig(Fo) and 0.0291 for all 72601 data REM n/a parameters refined using n/a restraints REM Highest difference peak 1.02, deepest hole -1.42 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0291 REM R1_gt = 0.0277 REM wR_ref = 0.0830 REM GOOF = 1.243 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 72601 REM Reflections_gt = 9208 REM Parameters = n/a REM Hole = -1.42 REM Peak = 1.02 REM Flack = n/a ; _cod_data_source_file d1dt03833h2.cif _cod_data_source_block mo_wc_26_d_0m_pl _cod_database_code 7708945 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.994(13) 0.006(13) 2. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups At 1.5 times of: All O(H,H) groups 3.a Free rotating group: O27(H27A,H27B), O28(H28C,H28D), O03V(H03A,H03B) 3.b Rotating group: O18(H18A,H18B), O4(H4A,H4B), O17(H17A,H17B), O5(H5A,H5B), O6(H6A,H6B) 3.c Ternary CH refined with riding coordinates: N7(H7), N4(H4), C9(H9), C19(H19), C27(H27), C29(H29) 3.d Secondary CH2 refined with riding coordinates: C18(H18C,H18D), C28(H28B,H28A) 3.e Aromatic/amide H refined with riding coordinates: C15(H15), C25(H25), C23(H23), C3(H3), C13(H13), C5(H5) ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Eu2 Eu 0.27768(4) -0.01111(2) 0.07596(2) 0.00951(9) Uani 1 1 d . . . . . Eu1 Eu 0.17558(4) -0.19423(2) -0.09688(2) 0.01146(9) Uani 1 1 d . . . . . S2 S -0.2030(2) 0.04723(13) -0.00842(7) 0.0224(4) Uani 1 1 d . . . . . S3 S 0.7262(3) 0.02837(12) 0.17342(7) 0.0232(4) Uani 1 1 d . . . . . S1 S -0.1092(3) -0.06121(13) -0.21970(7) 0.0240(5) Uani 1 1 d . . . . . O12 O 0.0830(7) 0.0536(3) 0.11279(17) 0.0165(11) Uani 1 1 d . . . . . O18 O 0.4436(6) -0.0022(4) 0.01445(18) 0.0211(12) Uani 1 1 d . . . . . H18A H 0.457602 -0.045816 -0.006150 0.032 Uiso 1 1 d GR . . . . H18B H 0.545479 -0.008163 0.021281 0.032 Uiso 1 1 d GR . . . . O13 O 0.3757(7) 0.1164(3) 0.07696(17) 0.0162(11) Uani 1 1 d . . . . . O11 O -0.3197(7) -0.2423(4) -0.1322(2) 0.0247(13) Uani 1 1 d . . . . . O4 O 0.3791(7) -0.2103(4) -0.14893(19) 0.0245(13) Uani 1 1 d . . . . . H4A H 0.393967 -0.226999 -0.174711 0.037 Uiso 1 1 d GR . . . . H4B H 0.481767 -0.212978 -0.137161 0.037 Uiso 1 1 d GR . . . . O3 O 0.0870(7) -0.1369(3) -0.03453(17) 0.0180(12) Uani 1 1 d . . . . . O16 O 0.6091(7) -0.1854(3) 0.13198(16) 0.0164(11) Uani 1 1 d . . . . . O14 O 0.1587(7) -0.1024(3) 0.02974(16) 0.0151(11) Uani 1 1 d . . . . . O1 O 0.2385(7) -0.0643(3) -0.11002(16) 0.0173(11) Uani 1 1 d . . . . . O15 O 0.4904(7) -0.1025(3) 0.08775(16) 0.0175(12) Uani 1 1 d . . . . . O17 O 0.1392(7) -0.1038(3) 0.12082(18) 0.0208(13) Uani 1 1 d . . . . . H17A H 0.112700 -0.081167 0.144780 0.031 Uiso 1 1 d GR . . . . H17B H 0.201329 -0.144297 0.126249 0.031 Uiso 1 1 d GR . . . . O8 O 0.6939(8) 0.0102(5) -0.1257(2) 0.0411(18) Uani 1 1 d . . . . . O7 O 0.5088(8) -0.0024(4) -0.0792(2) 0.0361(16) Uani 1 1 d . . . . . O2 O -0.1055(6) -0.1953(3) -0.09851(16) 0.0171(10) Uani 1 1 d . . . . . O19 O 0.1406(9) 0.1278(4) 0.1849(2) 0.0348(17) Uani 1 1 d . . . . . O5 O 0.2120(9) -0.3018(4) -0.04903(17) 0.0284(13) Uani 1 1 d . . . . . H5A H 0.187293 -0.287347 -0.022764 0.043 Uiso 1 1 d GR . . . . H5B H 0.255375 -0.317714 -0.029842 0.043 Uiso 1 1 d GR . . . . O9 O 0.5582(9) 0.1055(5) -0.2616(2) 0.0437(19) Uani 1 1 d . . . . . O24 O 0.1551(8) 0.3286(4) 0.0855(2) 0.0285(14) Uani 1 1 d . . . . . O23 O 0.2421(8) 0.2424(4) 0.04184(18) 0.0266(14) Uani 1 1 d . . . . . O22 O -0.3939(7) 0.3011(4) 0.04595(19) 0.0253(13) Uani 1 1 d . . . . . O6 O 0.4208(7) -0.1658(4) -0.0593(2) 0.0251(13) Uani 1 1 d . . . . . H6A H 0.463241 -0.187651 -0.031731 0.038 Uiso 1 1 d GR . . . . H6B H 0.431399 -0.114730 -0.056012 0.038 Uiso 1 1 d GR . . . . O10 O 0.3469(9) 0.0595(5) -0.2915(2) 0.0358(17) Uani 1 1 d . . . . . O25 O 0.4317(12) 0.3765(5) 0.2129(3) 0.051(2) Uani 1 1 d . . . . . O21 O -0.3026(9) 0.3637(3) 0.1004(2) 0.0339(15) Uani 1 1 d . . . . . O26 O 0.6084(11) 0.2945(4) 0.2355(2) 0.046(2) Uani 1 1 d . . . . . O20 O -0.0154(13) 0.2182(6) 0.2022(3) 0.067(3) Uani 1 1 d . . . . . N2 N 0.5537(9) 0.0036(5) -0.1161(2) 0.0228(15) Uani 1 1 d . . . . . N1 N 0.0476(8) -0.1571(4) -0.1698(2) 0.0135(13) Uani 1 1 d . . . . . N5 N 0.0382(9) 0.1734(5) 0.1767(2) 0.0252(17) Uani 1 1 d . . . . . N7 N 0.4262(7) 0.0023(4) 0.14732(19) 0.0118(12) Uani 1 1 d . . . . . H7 H 0.354157 0.025300 0.169060 0.014 Uiso 1 1 calc R . . . . N4 N 0.0978(7) 0.0501(4) 0.01815(19) 0.0107(12) Uani 1 1 d . . . . . H4 H 0.132477 0.104585 0.011242 0.013 Uiso 1 1 calc R . . . . N8 N 0.2417(8) 0.2731(4) 0.0770(2) 0.0204(14) Uani 1 1 d . . . . . N3 N 0.4317(9) 0.0692(5) -0.2601(2) 0.0273(17) Uani 1 1 d . . . . . N6 N -0.3067(8) 0.3056(4) 0.0764(2) 0.0207(14) Uani 1 1 d . . . . . N9 N 0.5073(11) 0.3146(5) 0.2104(2) 0.0320(19) Uani 1 1 d . . . . . C11 C -0.0072(9) 0.1123(4) 0.1055(2) 0.0135(15) Uani 1 1 d . . . . . C9 C -0.1114(9) -0.1943(5) -0.1744(2) 0.0158(15) Uani 1 1 d . . . . . H9 H -0.096265 -0.245542 -0.189070 0.019 Uiso 1 1 calc R . . . . C30 C 0.5346(9) -0.1246(4) 0.1241(2) 0.0105(14) Uani 1 1 d . . . . . C16 C -0.0891(9) 0.1174(5) 0.0659(2) 0.0144(15) Uani 1 1 d . . . . . C10 C -0.1857(9) -0.2112(4) -0.1318(2) 0.0153(15) Uani 1 1 d . . . . . C18 C -0.0544(9) 0.0149(5) -0.0456(2) 0.0177(15) Uani 1 1 d . . . . . H18C H -0.089048 -0.033727 -0.059782 0.021 Uiso 1 1 calc R . . . . H18D H -0.035258 0.055681 -0.067100 0.021 Uiso 1 1 calc R . . . . C19 C 0.0976(8) 0.0001(5) -0.0197(2) 0.0129(14) Uani 1 1 d . . . . . H19 H 0.191154 0.014920 -0.037326 0.015 Uiso 1 1 calc R . . . . C12 C -0.0344(9) 0.1739(5) 0.1343(2) 0.0179(16) Uani 1 1 d . . . . . C20 C 0.1155(9) -0.0869(5) -0.0072(2) 0.0145(15) Uani 1 1 d . . . . . C28 C 0.6286(10) -0.0602(5) 0.1911(2) 0.0171(16) Uani 1 1 d . . . . . H28B H 0.702869 -0.105125 0.189885 0.021 Uiso 1 1 calc R . . . . H28A H 0.591065 -0.054062 0.220354 0.021 Uiso 1 1 calc R . . . . C27 C 0.5620(9) 0.0565(4) 0.1387(2) 0.0133(15) Uani 1 1 d . . . . . H27 H 0.597377 0.047026 0.109195 0.016 Uiso 1 1 calc R . . . . C29 C 0.4891(9) -0.0735(4) 0.1617(2) 0.0122(14) Uani 1 1 d . . . . . H29 H 0.403575 -0.100970 0.177761 0.015 Uiso 1 1 calc R . . . . C22 C 0.3452(9) 0.2425(4) 0.1092(2) 0.0156(15) Uani 1 1 d . . . . . C15 C -0.1853(9) 0.1807(5) 0.0574(2) 0.0159(15) Uani 1 1 d . . . . . H15 H -0.240208 0.183533 0.031392 0.019 Uiso 1 1 calc R . . . . C26 C 0.5046(9) 0.1391(4) 0.1413(2) 0.0133(15) Uani 1 1 d . . . . . C7 C 0.0262(10) -0.0714(5) -0.1750(3) 0.0182(16) Uani 1 1 d . . . . . C21 C 0.4055(9) 0.1640(4) 0.1067(2) 0.0114(14) Uani 1 1 d . . . . . C14 C -0.2029(9) 0.2403(4) 0.0866(2) 0.0142(15) Uani 1 1 d . . . . . C17 C -0.0646(9) 0.0496(5) 0.0359(2) 0.0150(15) Uani 1 1 d . . . . . C25 C 0.5381(9) 0.1878(5) 0.1742(2) 0.0156(15) Uani 1 1 d . . . . . H25 H 0.605726 0.170712 0.196221 0.019 Uiso 1 1 calc R . . . . C23 C 0.3754(10) 0.2904(5) 0.1433(3) 0.0195(17) Uani 1 1 d . . . . . H23 H 0.330169 0.341358 0.144836 0.023 Uiso 1 1 calc R . . . . C6 C 0.1837(10) -0.0326(4) -0.1803(2) 0.0169(16) Uani 1 1 d . . . . . C1 C 0.2861(10) -0.0312(4) -0.1437(2) 0.0140(14) Uani 1 1 d . . . . . C4 C 0.3836(11) 0.0352(5) -0.2206(3) 0.0221(18) Uani 1 1 d . . . . . C3 C 0.4860(10) 0.0369(5) -0.1871(3) 0.0189(17) Uani 1 1 d . . . . . H3 H 0.588202 0.060011 -0.189759 0.023 Uiso 1 1 calc R . . . . C2 C 0.4375(9) 0.0044(5) -0.1493(2) 0.0175(16) Uani 1 1 d . . . . . C13 C -0.1303(9) 0.2377(5) 0.1250(3) 0.0174(16) Uani 1 1 d . . . . . H13 H -0.145300 0.278552 0.144831 0.021 Uiso 1 1 calc R . . . . C5 C 0.2332(9) 0.0008(5) -0.2176(2) 0.0200(16) Uani 1 1 d . . . . . H5 H 0.164670 0.000389 -0.241288 0.024 Uiso 1 1 calc R . . . . C8 C -0.2284(11) -0.1439(5) -0.2014(3) 0.0234(18) Uani 1 1 d . . . . . C24 C 0.4720(11) 0.2633(5) 0.1752(3) 0.0200(17) Uani 1 1 d . . . . . O27 O 0.1918(8) 0.7346(3) 0.03273(18) 0.0217(13) Uani 1 1 d . . . . . H27A H 0.254988 0.717145 0.052283 0.033 Uiso 1 1 d G . . . . H27B H 0.165762 0.782782 0.038226 0.033 Uiso 1 1 d G . . . . O28 O 0.9317(8) 0.3587(4) 0.0150(2) 0.0283(15) Uani 1 1 d . . . . . H28C H 1.024979 0.353506 0.026367 0.043 Uiso 1 1 d G . . . . H28D H 0.925824 0.329268 -0.007344 0.043 Uiso 1 1 d G . . . . O03V O 0.2135(10) 0.2380(5) 0.2696(2) 0.0432(18) Uani 1 1 d . . . . . H03A H 0.165771 0.287090 0.266773 0.065 Uiso 1 1 d G . . . . H03B H 0.143613 0.261891 0.254082 0.065 Uiso 1 1 d G . . . . H17 H -0.089(9) 0.002(5) 0.053(3) 0.006(18) Uiso 1 1 d . . . . . H7A H -0.012(9) -0.059(5) -0.148(3) 0.003(18) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Eu2 0.01161(16) 0.00882(16) 0.00810(15) -0.00080(13) -0.00248(13) 0.00057(12) Eu1 0.01243(16) 0.01224(17) 0.00971(16) 0.00006(14) -0.00108(13) -0.00138(13) S2 0.0105(9) 0.0338(11) 0.0229(10) -0.0074(8) -0.0058(8) 0.0013(8) S3 0.0168(9) 0.0241(10) 0.0287(10) 0.0075(8) -0.0082(8) -0.0029(8) S1 0.0221(10) 0.0265(11) 0.0235(10) 0.0113(9) -0.0076(9) -0.0041(9) O12 0.017(3) 0.020(3) 0.012(3) 0.002(2) 0.000(2) 0.007(2) O18 0.014(2) 0.029(3) 0.021(3) 0.003(3) 0.003(2) 0.001(3) O13 0.026(3) 0.012(2) 0.011(2) 0.000(2) -0.004(2) -0.002(2) O11 0.011(3) 0.029(3) 0.033(3) 0.007(3) -0.004(3) -0.003(2) O4 0.014(3) 0.040(4) 0.019(3) -0.001(3) 0.000(2) -0.001(3) O3 0.029(3) 0.017(3) 0.008(2) -0.004(2) 0.001(2) -0.002(2) O16 0.022(3) 0.010(3) 0.016(3) -0.001(2) -0.001(2) 0.004(2) O14 0.023(3) 0.014(3) 0.008(2) -0.001(2) -0.006(2) -0.001(2) O1 0.021(3) 0.017(3) 0.014(2) 0.000(2) -0.001(2) -0.003(2) O15 0.024(3) 0.020(3) 0.009(3) -0.002(2) -0.001(2) 0.007(2) O17 0.026(3) 0.018(3) 0.018(3) -0.002(2) 0.003(2) -0.004(2) O8 0.019(3) 0.077(6) 0.028(3) -0.006(4) -0.005(3) 0.000(4) O7 0.045(4) 0.043(4) 0.020(3) 0.000(3) -0.008(3) -0.021(3) O2 0.016(2) 0.024(3) 0.011(2) -0.001(2) 0.001(2) 0.001(2) O19 0.036(4) 0.042(4) 0.026(3) -0.003(3) -0.014(3) 0.010(3) O5 0.046(4) 0.025(3) 0.015(3) 0.003(2) -0.008(3) -0.004(3) O9 0.028(4) 0.061(5) 0.042(4) 0.015(4) 0.011(3) -0.017(4) O24 0.026(3) 0.024(3) 0.035(4) 0.010(3) 0.003(3) 0.013(3) O23 0.032(4) 0.027(3) 0.021(3) 0.002(2) -0.011(3) 0.004(3) O22 0.023(3) 0.028(3) 0.025(3) 0.001(3) -0.001(2) 0.009(3) O6 0.025(3) 0.020(3) 0.030(3) 0.002(3) -0.011(3) -0.007(2) O10 0.036(4) 0.052(4) 0.019(3) 0.015(3) -0.008(3) -0.014(3) O25 0.083(6) 0.032(4) 0.038(4) -0.022(3) -0.008(4) 0.017(4) O21 0.044(4) 0.011(3) 0.048(4) -0.005(3) 0.003(4) 0.007(3) O26 0.081(6) 0.037(4) 0.021(3) -0.007(3) -0.021(4) -0.006(4) O20 0.082(7) 0.087(7) 0.033(4) -0.030(5) -0.021(4) 0.049(6) N2 0.025(4) 0.027(4) 0.016(3) 0.001(3) -0.008(3) -0.007(3) N1 0.017(3) 0.013(3) 0.011(3) 0.003(2) -0.002(3) -0.002(3) N5 0.021(4) 0.037(5) 0.017(3) -0.006(3) 0.000(3) 0.003(3) N7 0.013(3) 0.009(3) 0.013(3) 0.000(2) 0.003(2) 0.002(2) N4 0.010(3) 0.011(3) 0.011(3) -0.002(2) -0.002(2) -0.003(2) N8 0.018(3) 0.016(3) 0.027(4) 0.009(3) 0.001(3) -0.001(3) N3 0.022(4) 0.037(4) 0.022(4) 0.008(3) 0.004(3) -0.001(3) N6 0.021(3) 0.019(3) 0.023(3) 0.005(3) 0.015(3) 0.005(3) N9 0.058(5) 0.022(4) 0.016(3) -0.006(3) -0.001(4) -0.006(4) C11 0.010(3) 0.014(3) 0.016(4) 0.005(3) 0.001(3) 0.002(3) C9 0.017(3) 0.015(4) 0.014(3) 0.001(3) -0.005(3) 0.001(3) C30 0.011(3) 0.008(3) 0.012(3) 0.000(3) -0.001(3) -0.001(3) C16 0.015(4) 0.017(4) 0.011(4) 0.002(3) 0.000(3) 0.000(3) C10 0.013(4) 0.015(4) 0.018(4) 0.000(3) -0.004(3) 0.003(3) C18 0.020(4) 0.019(4) 0.014(4) 0.000(3) -0.006(3) -0.002(3) C19 0.012(3) 0.019(4) 0.007(3) 0.001(3) -0.002(3) -0.002(3) C12 0.015(4) 0.025(4) 0.014(4) -0.001(3) 0.005(3) 0.000(3) C20 0.010(3) 0.018(4) 0.016(4) -0.003(3) 0.001(3) -0.001(3) C28 0.025(4) 0.011(4) 0.015(4) 0.000(3) -0.007(3) 0.002(3) C27 0.012(3) 0.014(4) 0.013(3) 0.003(3) 0.002(3) 0.000(3) C29 0.015(3) 0.007(3) 0.015(4) 0.000(3) -0.001(3) 0.002(3) C22 0.019(4) 0.012(3) 0.016(4) 0.005(3) -0.001(3) 0.000(3) C15 0.011(3) 0.021(4) 0.015(3) 0.005(3) 0.005(3) 0.002(3) C26 0.016(4) 0.012(4) 0.012(3) 0.002(3) 0.001(3) -0.001(3) C7 0.016(4) 0.020(4) 0.018(4) 0.005(3) -0.001(3) -0.002(3) C21 0.014(3) 0.010(3) 0.010(3) 0.002(3) 0.000(3) -0.001(3) C14 0.010(3) 0.012(3) 0.020(4) 0.006(3) 0.006(3) 0.001(3) C17 0.018(4) 0.015(4) 0.012(3) -0.001(3) -0.001(3) 0.000(3) C25 0.020(4) 0.014(4) 0.012(3) 0.001(3) -0.002(3) -0.006(3) C23 0.025(4) 0.011(4) 0.023(4) 0.001(3) 0.008(3) 0.002(3) C6 0.017(4) 0.015(4) 0.019(4) 0.001(3) -0.001(3) 0.001(3) C1 0.019(4) 0.011(3) 0.012(3) -0.002(3) 0.002(3) -0.001(3) C4 0.024(4) 0.027(5) 0.016(4) 0.005(3) 0.004(3) -0.002(3) C3 0.017(4) 0.020(4) 0.020(4) -0.001(3) 0.002(3) -0.006(3) C2 0.023(4) 0.018(4) 0.012(3) 0.000(3) -0.004(3) 0.001(3) C13 0.017(4) 0.015(4) 0.020(4) -0.003(3) 0.006(3) -0.003(3) C5 0.018(4) 0.026(4) 0.016(3) 0.002(3) 0.001(3) 0.005(3) C8 0.023(4) 0.025(4) 0.023(4) 0.011(3) -0.008(4) -0.002(4) C24 0.031(5) 0.014(4) 0.014(4) -0.004(3) 0.004(3) -0.006(3) O27 0.026(3) 0.021(3) 0.018(3) 0.004(2) -0.006(3) -0.002(3) O28 0.027(3) 0.038(4) 0.020(3) 0.011(3) -0.005(3) -0.010(3) O03V 0.048(5) 0.052(5) 0.029(4) 0.006(3) -0.008(4) 0.003(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O12 Eu2 O18 142.9(2) . . ? O12 Eu2 O13 78.3(2) . . ? O12 Eu2 O14 109.4(2) . . ? O12 Eu2 O15 139.76(18) . . ? O12 Eu2 O17 70.8(2) . . ? O12 Eu2 N7 81.65(19) . . ? O12 Eu2 N4 75.70(19) . . ? O18 Eu2 O17 142.8(2) . . ? O18 Eu2 N7 115.18(19) . . ? O18 Eu2 N4 74.76(19) . . ? O13 Eu2 O18 75.3(2) . . ? O13 Eu2 O14 140.75(18) . . ? O13 Eu2 O15 109.91(19) . . ? O13 Eu2 O17 140.4(2) . . ? O13 Eu2 N7 74.66(19) . . ? O13 Eu2 N4 80.83(19) . . ? O14 Eu2 O18 77.4(2) . . ? O14 Eu2 O15 89.14(19) . . ? O14 Eu2 O17 74.55(18) . . ? O14 Eu2 N7 143.54(19) . . ? O14 Eu2 N4 65.04(19) . . ? O15 Eu2 O18 74.69(19) . . ? O15 Eu2 O17 81.0(2) . . ? O15 Eu2 N7 64.11(18) . . ? O15 Eu2 N4 143.53(18) . . ? O17 Eu2 N7 76.99(19) . . ? O17 Eu2 N4 113.5(2) . . ? N4 Eu2 N7 149.46(19) . . ? O4 Eu1 O16 75.4(2) . 3_445 ? O4 Eu1 O5 105.0(2) . . ? O4 Eu1 O6 75.9(2) . . ? O4 Eu1 N1 73.2(2) . . ? O3 Eu1 O4 149.7(2) . . ? O3 Eu1 O16 132.73(19) . 3_445 ? O3 Eu1 O2 72.7(2) . . ? O3 Eu1 O5 79.8(2) . . ? O3 Eu1 O6 76.7(2) . . ? O3 Eu1 N1 121.2(2) . . ? O16 Eu1 O5 70.81(19) 3_445 . ? O16 Eu1 O6 126.6(2) 3_445 . ? O16 Eu1 N1 72.62(19) 3_445 . ? O1 Eu1 O4 79.7(2) . . ? O1 Eu1 O3 79.96(19) . . ? O1 Eu1 O16 141.89(18) . 3_445 ? O1 Eu1 O2 103.4(2) . . ? O1 Eu1 O5 144.64(19) . . ? O1 Eu1 O6 72.8(2) . . ? O1 Eu1 N1 72.83(19) . . ? O2 Eu1 O4 134.26(19) . . ? O2 Eu1 O16 75.57(19) . 3_445 ? O2 Eu1 O5 97.8(2) . . ? O2 Eu1 O6 149.3(2) . . ? O2 Eu1 N1 64.80(19) . . ? O5 Eu1 O6 74.5(2) . . ? O5 Eu1 N1 142.5(2) . . ? O6 Eu1 N1 137.0(2) . . ? C18 S2 C17 94.0(4) . . ? C28 S3 C27 93.6(4) . . ? C8 S1 C7 91.1(4) . . ? C11 O12 Eu2 135.0(5) . . ? C21 O13 Eu2 132.6(5) . . ? C20 O3 Eu1 145.2(5) . . ? C30 O16 Eu1 137.8(5) . 3_545 ? C20 O14 Eu2 124.4(5) . . ? C1 O1 Eu1 130.3(5) . . ? C30 O15 Eu2 123.5(5) . . ? C10 O2 Eu1 123.0(5) . . ? O8 N2 O7 122.6(7) . . ? O8 N2 C2 118.1(7) . . ? O7 N2 C2 119.3(7) . . ? C9 N1 Eu1 110.5(4) . . ? C7 N1 Eu1 112.5(5) . . ? C7 N1 C9 107.5(6) . . ? O19 N5 O20 122.7(8) . . ? O19 N5 C12 120.2(7) . . ? O20 N5 C12 117.1(8) . . ? C27 N7 Eu2 105.2(4) . . ? C29 N7 Eu2 111.5(4) . . ? C29 N7 C27 109.0(6) . . ? C19 N4 Eu2 110.2(4) . . ? C19 N4 C17 107.9(5) . . ? C17 N4 Eu2 105.4(4) . . ? O24 N8 O23 121.8(7) . . ? O24 N8 C22 119.0(7) . . ? O23 N8 C22 119.2(7) . . ? O9 N3 O10 122.3(8) . . ? O9 N3 C4 118.6(8) . . ? O10 N3 C4 119.1(7) . . ? O22 N6 O21 123.5(7) . . ? O22 N6 C14 119.4(7) . . ? O21 N6 C14 117.1(7) . . ? O25 N9 C24 117.4(8) . . ? O26 N9 O25 123.9(8) . . ? O26 N9 C24 118.8(8) . . ? O12 C11 C16 119.4(7) . . ? O12 C11 C12 124.1(7) . . ? C12 C11 C16 116.5(7) . . ? N1 C9 C10 111.4(6) . . ? N1 C9 C8 112.6(6) . . ? C10 C9 C8 109.6(7) . . ? O16 C30 O15 125.5(7) . . ? O16 C30 C29 116.6(6) . . ? O15 C30 C29 118.0(6) . . ? C11 C16 C17 116.1(7) . . ? C15 C16 C11 120.0(7) . . ? C15 C16 C17 123.9(7) . . ? O11 C10 O2 125.0(7) . . ? O11 C10 C9 116.3(7) . . ? O2 C10 C9 118.6(7) . . ? C19 C18 S2 105.9(5) . . ? N4 C19 C18 110.0(6) . . ? N4 C19 C20 110.3(6) . . ? C18 C19 C20 112.1(6) . . ? C11 C12 N5 121.3(7) . . ? C13 C12 N5 116.1(7) . . ? C13 C12 C11 122.6(7) . . ? O3 C20 O14 124.4(7) . . ? O3 C20 C19 117.6(7) . . ? O14 C20 C19 117.9(6) . . ? C29 C28 S3 106.5(5) . . ? N7 C27 S3 107.7(5) . . ? C26 C27 S3 117.3(6) . . ? C26 C27 N7 109.1(6) . . ? N7 C29 C30 110.4(6) . . ? N7 C29 C28 109.8(6) . . ? C28 C29 C30 111.9(6) . . ? C21 C22 N8 120.9(7) . . ? C23 C22 N8 117.0(7) . . ? C23 C22 C21 122.0(7) . . ? C16 C15 C14 120.6(7) . . ? C21 C26 C27 115.1(7) . . ? C25 C26 C27 123.3(7) . . ? C25 C26 C21 121.5(7) . . ? N1 C7 S1 104.8(5) . . ? N1 C7 C6 110.1(7) . . ? C6 C7 S1 114.9(6) . . ? O13 C21 C22 124.5(7) . . ? O13 C21 C26 119.5(7) . . ? C22 C21 C26 116.0(7) . . ? C15 C14 N6 118.6(7) . . ? C13 C14 N6 119.6(7) . . ? C13 C14 C15 121.8(7) . . ? N4 C17 S2 107.1(5) . . ? N4 C17 C16 111.2(6) . . ? C16 C17 S2 114.6(5) . . ? C26 C25 C24 119.6(7) . . ? C24 C23 C22 119.1(7) . . ? C1 C6 C7 116.2(7) . . ? C5 C6 C7 123.4(7) . . ? C5 C6 C1 120.4(7) . . ? O1 C1 C6 118.9(7) . . ? O1 C1 C2 125.1(7) . . ? C2 C1 C6 116.0(6) . . ? C3 C4 N3 119.5(8) . . ? C3 C4 C5 121.5(7) . . ? C5 C4 N3 119.0(8) . . ? C4 C3 C2 118.8(7) . . ? C1 C2 N2 120.8(7) . . ? C3 C2 N2 116.2(7) . . ? C3 C2 C1 122.9(7) . . ? C14 C13 C12 118.6(7) . . ? C6 C5 C4 120.4(7) . . ? C9 C8 S1 104.7(6) . . ? C25 C24 N9 119.3(8) . . ? C23 C24 N9 119.0(8) . . ? C23 C24 C25 121.7(7) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Eu2 O12 2.298(5) . ? Eu2 O18 2.410(5) . ? Eu2 O13 2.328(5) . ? Eu2 O14 2.365(5) . ? Eu2 O15 2.404(5) . ? Eu2 O17 2.429(6) . ? Eu2 N7 2.603(6) . ? Eu2 N4 2.602(6) . ? Eu1 O4 2.399(6) . ? Eu1 O3 2.335(5) . ? Eu1 O16 2.405(5) 3_445 ? Eu1 O1 2.318(5) . ? Eu1 O2 2.366(5) . ? Eu1 O5 2.406(6) . ? Eu1 O6 2.434(6) . ? Eu1 N1 2.637(6) . ? S2 C18 1.808(8) . ? S2 C17 1.830(8) . ? S3 C28 1.810(8) . ? S3 C27 1.833(8) . ? S1 C7 1.833(8) . ? S1 C8 1.828(9) . ? O12 C11 1.279(9) . ? O13 C21 1.274(9) . ? O11 C10 1.246(10) . ? O3 C20 1.241(9) . ? O16 C30 1.237(9) . ? O14 C20 1.260(9) . ? O1 C1 1.276(9) . ? O15 C30 1.274(9) . ? O8 N2 1.224(10) . ? O7 N2 1.238(9) . ? O2 C10 1.285(9) . ? O19 N5 1.190(10) . ? O9 N3 1.232(10) . ? O24 N8 1.225(9) . ? O23 N8 1.237(9) . ? O22 N6 1.219(9) . ? O10 N3 1.239(10) . ? O25 N9 1.236(12) . ? O21 N6 1.252(9) . ? O26 N9 1.218(11) . ? O20 N5 1.203(11) . ? N2 C2 1.439(10) . ? N1 C9 1.488(10) . ? N1 C7 1.483(10) . ? N5 C12 1.480(11) . ? N7 C27 1.495(9) . ? N7 C29 1.472(9) . ? N4 C19 1.476(9) . ? N4 C17 1.479(10) . ? N8 C22 1.442(10) . ? N3 C4 1.442(11) . ? N6 C14 1.452(9) . ? N9 C24 1.453(11) . ? C11 C16 1.441(10) . ? C11 C12 1.415(11) . ? C9 C10 1.520(11) . ? C9 C8 1.565(11) . ? C30 C29 1.529(10) . ? C16 C15 1.377(11) . ? C16 C17 1.515(11) . ? C18 C19 1.542(10) . ? C19 C20 1.544(11) . ? C12 C13 1.387(12) . ? C28 C29 1.518(10) . ? C27 C26 1.493(11) . ? C22 C21 1.435(10) . ? C22 C23 1.384(11) . ? C15 C14 1.385(11) . ? C26 C21 1.444(10) . ? C26 C25 1.367(11) . ? C7 C6 1.492(11) . ? C14 C13 1.367(11) . ? C25 C24 1.404(12) . ? C23 C24 1.379(12) . ? C6 C1 1.450(11) . ? C6 C5 1.380(11) . ? C1 C2 1.423(11) . ? C4 C3 1.372(12) . ? C4 C5 1.399(12) . ? C3 C2 1.388(11) . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Eu2 O12 C11 C16 46.5(10) . . . . ? Eu2 O12 C11 C12 -134.1(7) . . . . ? Eu2 O13 C21 C22 -127.0(7) . . . . ? Eu2 O13 C21 C26 52.1(10) . . . . ? Eu2 O14 C20 O3 162.9(6) . . . . ? Eu2 O14 C20 C19 -16.6(9) . . . . ? Eu2 O15 C30 O16 158.6(6) . . . . ? Eu2 O15 C30 C29 -19.8(9) . . . . ? Eu2 N7 C27 S3 -148.6(3) . . . . ? Eu2 N7 C27 C26 83.0(6) . . . . ? Eu2 N7 C29 C30 31.8(7) . . . . ? Eu2 N7 C29 C28 155.7(5) . . . . ? Eu2 N4 C19 C18 156.4(5) . . . . ? Eu2 N4 C19 C20 32.3(6) . . . . ? Eu2 N4 C17 S2 -154.1(3) . . . . ? Eu2 N4 C17 C16 80.0(6) . . . . ? Eu1 O3 C20 O14 -108.6(10) . . . . ? Eu1 O3 C20 C19 71.0(11) . . . . ? Eu1 O16 C30 O15 -14.4(12) 3_545 . . . ? Eu1 O16 C30 C29 164.0(5) 3_545 . . . ? Eu1 O1 C1 C6 61.6(9) . . . . ? Eu1 O1 C1 C2 -115.0(7) . . . . ? Eu1 O2 C10 O11 150.1(6) . . . . ? Eu1 O2 C10 C9 -27.3(9) . . . . ? Eu1 N1 C9 C10 25.1(7) . . . . ? Eu1 N1 C9 C8 148.6(5) . . . . ? Eu1 N1 C7 S1 -165.3(3) . . . . ? Eu1 N1 C7 C6 70.7(7) . . . . ? S2 C18 C19 N4 -27.3(7) . . . . ? S2 C18 C19 C20 95.8(6) . . . . ? S3 C28 C29 N7 -32.1(7) . . . . ? S3 C28 C29 C30 90.9(6) . . . . ? S3 C27 C26 C21 164.8(5) . . . . ? S3 C27 C26 C25 -17.0(10) . . . . ? S1 C7 C6 C1 172.7(6) . . . . ? S1 C7 C6 C5 -7.4(11) . . . . ? O12 C11 C16 C15 -179.4(7) . . . . ? O12 C11 C16 C17 1.9(10) . . . . ? O12 C11 C12 N5 -1.9(12) . . . . ? O12 C11 C12 C13 178.5(7) . . . . ? O16 C30 C29 N7 170.4(6) . . . . ? O16 C30 C29 C28 47.7(9) . . . . ? O1 C1 C2 N2 1.6(12) . . . . ? O1 C1 C2 C3 177.4(8) . . . . ? O15 C30 C29 N7 -11.1(9) . . . . ? O15 C30 C29 C28 -133.7(7) . . . . ? O8 N2 C2 C1 156.1(9) . . . . ? O8 N2 C2 C3 -20.0(12) . . . . ? O7 N2 C2 C1 -25.0(12) . . . . ? O7 N2 C2 C3 158.9(8) . . . . ? O19 N5 C12 C11 12.0(12) . . . . ? O19 N5 C12 C13 -168.4(8) . . . . ? O9 N3 C4 C3 -6.7(13) . . . . ? O9 N3 C4 C5 173.7(9) . . . . ? O24 N8 C22 C21 157.9(7) . . . . ? O24 N8 C22 C23 -18.4(11) . . . . ? O23 N8 C22 C21 -21.6(11) . . . . ? O23 N8 C22 C23 162.1(7) . . . . ? O22 N6 C14 C15 11.2(10) . . . . ? O22 N6 C14 C13 -166.3(7) . . . . ? O10 N3 C4 C3 171.7(9) . . . . ? O10 N3 C4 C5 -7.9(13) . . . . ? O25 N9 C24 C25 -171.1(9) . . . . ? O25 N9 C24 C23 9.5(13) . . . . ? O21 N6 C14 C15 -169.9(7) . . . . ? O21 N6 C14 C13 12.6(10) . . . . ? O26 N9 C24 C25 8.8(13) . . . . ? O26 N9 C24 C23 -170.6(9) . . . . ? O20 N5 C12 C11 -164.9(10) . . . . ? O20 N5 C12 C13 14.7(13) . . . . ? N1 C9 C10 O11 179.8(6) . . . . ? N1 C9 C10 O2 -2.5(10) . . . . ? N1 C9 C8 S1 4.3(8) . . . . ? N1 C7 C6 C1 -69.3(9) . . . . ? N1 C7 C6 C5 110.6(9) . . . . ? N5 C12 C13 C14 -178.8(7) . . . . ? N7 C27 C26 C21 -72.4(8) . . . . ? N7 C27 C26 C25 105.8(8) . . . . ? N4 C19 C20 O3 166.5(6) . . . . ? N4 C19 C20 O14 -13.9(9) . . . . ? N8 C22 C21 O13 0.7(11) . . . . ? N8 C22 C21 C26 -178.4(7) . . . . ? N8 C22 C23 C24 179.2(7) . . . . ? N3 C4 C3 C2 179.7(8) . . . . ? N3 C4 C5 C6 179.7(8) . . . . ? N6 C14 C13 C12 178.6(7) . . . . ? C11 C16 C15 C14 0.8(11) . . . . ? C11 C16 C17 S2 167.0(6) . . . . ? C11 C16 C17 N4 -71.4(8) . . . . ? C11 C12 C13 C14 0.9(12) . . . . ? C9 N1 C7 S1 -43.3(7) . . . . ? C9 N1 C7 C6 -167.4(6) . . . . ? C16 C11 C12 N5 177.6(7) . . . . ? C16 C11 C12 C13 -2.0(11) . . . . ? C16 C15 C14 N6 -179.5(7) . . . . ? C16 C15 C14 C13 -2.1(11) . . . . ? C10 C9 C8 S1 128.9(6) . . . . ? C18 S2 C17 N4 17.7(6) . . . . ? C18 S2 C17 C16 141.5(6) . . . . ? C18 C19 C20 O3 43.6(9) . . . . ? C18 C19 C20 O14 -136.8(7) . . . . ? C19 N4 C17 S2 -36.4(7) . . . . ? C19 N4 C17 C16 -162.2(6) . . . . ? C12 C11 C16 C15 1.2(11) . . . . ? C12 C11 C16 C17 -177.6(7) . . . . ? C28 S3 C27 N7 8.8(6) . . . . ? C28 S3 C27 C26 132.3(6) . . . . ? C27 S3 C28 C29 12.7(6) . . . . ? C27 N7 C29 C30 -83.9(7) . . . . ? C27 N7 C29 C28 40.0(8) . . . . ? C27 C26 C21 O13 -1.0(10) . . . . ? C27 C26 C21 C22 178.2(6) . . . . ? C27 C26 C25 C24 -176.5(7) . . . . ? C29 N7 C27 S3 -28.9(7) . . . . ? C29 N7 C27 C26 -157.3(6) . . . . ? C22 C23 C24 N9 178.2(8) . . . . ? C22 C23 C24 C25 -1.2(13) . . . . ? C15 C16 C17 S2 -11.7(10) . . . . ? C15 C16 C17 N4 109.9(8) . . . . ? C15 C14 C13 C12 1.2(11) . . . . ? C26 C25 C24 N9 179.6(8) . . . . ? C26 C25 C24 C23 -1.0(13) . . . . ? C7 S1 C8 C9 -25.1(6) . . . . ? C7 N1 C9 C10 -98.1(7) . . . . ? C7 N1 C9 C8 25.4(9) . . . . ? C7 C6 C1 O1 1.7(10) . . . . ? C7 C6 C1 C2 178.6(7) . . . . ? C7 C6 C5 C4 -179.0(8) . . . . ? C21 C22 C23 C24 2.9(12) . . . . ? C21 C26 C25 C24 1.6(12) . . . . ? C17 S2 C18 C19 5.1(6) . . . . ? C17 N4 C19 C18 41.8(8) . . . . ? C17 N4 C19 C20 -82.3(7) . . . . ? C17 C16 C15 C14 179.4(7) . . . . ? C25 C26 C21 O13 -179.2(7) . . . . ? C25 C26 C21 C22 0.0(11) . . . . ? C23 C22 C21 O13 176.9(8) . . . . ? C23 C22 C21 C26 -2.3(11) . . . . ? C6 C1 C2 N2 -175.1(7) . . . . ? C6 C1 C2 C3 0.7(11) . . . . ? C1 C6 C5 C4 1.0(12) . . . . ? C4 C3 C2 N2 176.3(8) . . . . ? C4 C3 C2 C1 0.3(13) . . . . ? C3 C4 C5 C6 0.1(13) . . . . ? C5 C6 C1 O1 -178.3(7) . . . . ? C5 C6 C1 C2 -1.3(11) . . . . ? C5 C4 C3 C2 -0.7(13) . . . . ? C8 S1 C7 N1 40.5(6) . . . . ? C8 S1 C7 C6 161.4(7) . . . . ? C8 C9 C10 O11 54.5(9) . . . . ? C8 C9 C10 O2 -127.8(7) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.994(13) 2 0.006(13)