#------------------------------------------------------------------------------ #$Date: 2019-04-27 01:28:18 +0300 (Sat, 27 Apr 2019) $ #$Revision: 214802 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/09/1550947.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_1550947 loop_ _publ_author_name 'Lu, Xing' 'Bao, Lipiao' 'Yu, Pengyuan' 'Li, Ying' 'Pan, Changwang' 'Shen, Wangqiang' 'Jin, Peng' 'Liang, Shuquan' _publ_section_title ; Highly regioselective complexation of tungsten with Eu@C82/Eu@C84: interplay between endohedral and exohedral metallic units induced by electron transfer ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/C9SC01479A _journal_year 2019 _chemical_formula_moiety 'Eu C82, C36 H44 N4 Ni, 2(C6 H6)' _chemical_formula_sum 'C130 H56 Eu N4 Ni' _chemical_formula_weight 1884.45 _chemical_name_common 'Eu@C2(5)-C82 Ni(OEP) 2(C6H6)' _chemical_name_systematic 'Eu@C2(5)-C82 Ni(OEP) 2(C6H6)' _space_group_crystal_system monoclinic _space_group_IT_number 12 _space_group_name_Hall '-C 2y' _space_group_name_H-M_alt 'C 1 2/m 1' _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2018-01-04 deposited with the CCDC. 2019-04-26 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 94.3850(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 25.236(2) _cell_length_b 15.0375(14) _cell_length_c 19.8277(19) _cell_measurement_reflns_used 9950 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 25.029 _cell_measurement_theta_min 2.427 _cell_volume 7502.3(12) _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.954 _diffrn_measured_fraction_theta_max 0.947 _diffrn_measurement_device_type 'CCD MX-300' _diffrn_measurement_method 'phi scans' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.6525 _diffrn_reflns_av_R_equivalents 0.0498 _diffrn_reflns_av_unetI/netI 0.0288 _diffrn_reflns_Laue_measured_fraction_full 0.954 _diffrn_reflns_Laue_measured_fraction_max 0.947 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 62921 _diffrn_reflns_point_group_measured_fraction_full 0.954 _diffrn_reflns_point_group_measured_fraction_max 0.947 _diffrn_reflns_theta_full 23.048 _diffrn_reflns_theta_max 25.068 _diffrn_reflns_theta_min 0.946 _diffrn_source 'SSRF, Beamline B17B1' _exptl_absorpt_coefficient_mu 0.913 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.6347 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.668 _exptl_crystal_description block _exptl_crystal_F_000 3820 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.170 _refine_diff_density_max 1.480 _refine_diff_density_min -1.612 _refine_diff_density_rms 0.128 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 998 _refine_ls_number_reflns 8461 _refine_ls_number_restraints 1087 _refine_ls_restrained_S_all 1.139 _refine_ls_R_factor_all 0.1018 _refine_ls_R_factor_gt 0.0873 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1738P)^2^+36.6554P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2504 _refine_ls_wR_factor_ref 0.2663 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6872 _reflns_number_total 8461 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9sc01479a2.cif _cod_data_source_block lb165 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' according to /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas ; _cod_database_code 1550947 _shelx_shelxl_version_number 2016/6 _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. ; _shelx_estimated_absorpt_t_min 0.838 _shelx_estimated_absorpt_t_max 0.860 _exptl_absorpt_special_details SADABS _shelx_res_file ; TITL lb165.res in C2/m lb165.res created by SHELXL-2016/6 at 10:23:54 on 04-Jan-2018 CELL 0.65250 25.2361 15.0375 19.8277 90.000 94.385 90.000 ZERR 4.00 0.0022 0.0014 0.0019 0.000 0.001 0.000 LATT 7 SYMM -x, y, -z SFAC C H N NI EU DISP $C 0.00267 0.00139 9.59013!source kissel DISP $H -0.00002 0.00000 0.66485!source kissel DISP $N 0.00529 0.00282 15.94814!source kissel DISP $Ni 0.34362 0.96224 3601.26400!source kissel DISP $Eu -0.16660 3.20448 12174.20057!source kissel UNIT 520 224 16 4 4 ACTA LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173 SIZE 0.2 0.17 0.20 !black block L.S. 10 FMAP 2 PLAN 10 SIMU 0.015 C3 > C82 EADP C32 C19 REM Pentagon SADI 0.02 C79 C61 C61 C62 C62 C63 C63 C64 C64 C79 SADI 0.04 C79 C62 C79 C63 C61 C63 C61 C64 C62 C64 SADI 0.02 C31 C32 C32 C33 C33 C55 C55 C54 C54 C31 SADI 0.04 C31 C33 C31 C55 C32 C55 C32 C54 C33 C54 SADI 0.02 C33 C32 C32 C31 C31 C54 C54 C55 C55 C33 SADI 0.04 C33 C31 C33 C54 C32 C54 C32 C55 C31 C55 SADI 0.02 C18 C17 C17 C39 C39 C40 C40 C19 C19 C18 SADI 0.04 C18 C39 C18 C40 C17 C40 C17 C19 C39 C19 SADI 0.02 C1 C2 C2 C3 C3 C4 C4 C5 C5 C1 SADI 0.04 C1 C3 C1 C4 C2 C4 C2 C5 C3 C5 rem hex SADI 0.03 C53 C54 C54 C55 C55 C56 C56 C74 C74 C73 C73 C53 SADI 0.06 C53 C55 C53 C74 C54 C56 C54 C73 C56 C73 C55 C74 SADI 0.03 C22 C21 C21 C20 C20 C6 C6 C7 C7 C23 C23 C22 SADI 0.06 C22 C20 C22 C7 C21 C6 C21 C23 C6 C23 C20 C7 SADI 0.03 C27 C28 C28 C29 C29 C30 C30 C11 C11 C10 C10 C27 SADI 0.06 C27 C29 C27 C11 C28 C30 C28 C10 C30 C10 C29 C11 SADI 0.03 C19 C20 C20 C21 C21 C42 C42 C41 C41 C40 C40 C19 SADI 0.06 C19 C21 C19 C41 C20 C42 C20 C40 C42 C40 C21 C41 SADI 0.06 C80 C64 C80 C75 C80 C68 SADI 0.03 C78 C80 C80 C66 C66 C65 C65 C64 C64 C79 C79 C78 SADI 0.06 C78 C66 C78 C64 C80 C65 C80 C79 C65 C79 C66 C64 SADI 0.03 C43 C42 C43 C44 C43 C65 SADI 0.06 C76 C56 C76 C81 C76 C61 SADI 0.03 C60 C61 C61 C79 C79 C78 C78 C76 C76 C77 C77 C60 SADI 0.06 C60 C79 C60 C76 C61 C78 C61 C77 C78 C77 C79 C76 SADI 0.03 C17 C16 C16 C36 C36 C37 C37 C38 C38 C39 C39 C17 SADI 0.06 C17 C36 C17 C38 C16 C37 C16 C39 C37 C39 C36 C38 WGHT 0.173800 36.655399 FVAR 0.16183 PART 0 C3 1 0.131854 0.000000 0.823670 10.50000 0.05852 0.11603 = 0.15767 0.00000 0.02830 0.00000 C9 1 0.204126 0.000000 0.973685 10.50000 0.13567 0.15567 = 0.08448 0.00000 0.06700 0.00000 C26 1 0.291306 0.000000 1.019344 10.50000 0.16963 0.08335 = 0.04017 0.00000 0.03847 0.00000 C48 1 0.427565 0.000000 0.963995 10.50000 0.09232 0.09174 = 0.07978 0.00000 -0.04829 0.00000 C81 1 0.457384 0.000000 0.793287 10.50000 0.05862 0.10535 = 0.08187 0.00000 0.02228 0.00000 PART -1 10.500 C1 1 0.169884 -0.026375 0.929356 10.50000 0.09930 0.13332 = 0.11439 0.00496 0.07378 -0.01774 C2 1 0.151577 0.042136 0.883703 10.50000 0.07385 0.11122 = 0.13340 0.00610 0.06294 0.00853 C4 1 0.141999 -0.090513 0.834036 10.50000 0.07086 0.10451 = 0.14176 0.01846 0.03813 -0.02541 C5 1 0.167444 -0.107024 0.897111 10.50000 0.09553 0.11474 = 0.12937 0.01400 0.07111 -0.02826 C6 1 0.211818 -0.175203 0.907847 10.50000 0.11718 0.07126 = 0.08766 0.01476 0.06608 -0.02523 C7 1 0.249371 -0.144759 0.962544 10.50000 0.14658 0.10027 = 0.08504 0.04499 0.04226 -0.00887 C8 1 0.242737 -0.058271 0.996170 10.50000 0.14910 0.09732 = 0.05029 0.01567 0.05861 0.00160 C10 1 0.221786 0.087738 0.974345 10.50000 0.14134 0.10047 = 0.05588 -0.01948 0.06842 0.02050 C11 1 0.210713 0.154959 0.926121 10.50000 0.13532 0.09938 = 0.07395 -0.03544 0.03633 0.05588 C12 1 0.169500 0.129076 0.868005 10.50000 0.09104 0.10505 = 0.09509 -0.00171 0.05430 0.04983 C13 1 0.172088 0.163070 0.812302 10.50000 0.06444 0.06943 = 0.08725 0.01055 0.02422 0.05852 C14 1 0.152758 0.108668 0.753494 10.50000 0.05168 0.10125 = 0.09872 0.00543 -0.01136 0.04160 C15 1 0.134521 0.026028 0.761756 10.50000 0.03447 0.10767 = 0.14153 -0.01988 -0.00879 0.01886 C16 1 0.147989 -0.031579 0.703675 10.50000 0.05500 0.10662 = 0.12892 -0.02881 -0.02903 -0.00434 C17 1 0.159904 -0.117416 0.720280 10.50000 0.06621 0.09918 = 0.12819 -0.03787 -0.00540 -0.03707 C18 1 0.161804 -0.152163 0.783496 10.50000 0.07040 0.07043 = 0.13459 -0.00905 0.01558 -0.03597 C19 1 0.201480 -0.210658 0.785963 10.50000 0.10202 0.03832 = 0.10261 0.00329 0.01800 0.01287 C20 1 0.225415 -0.225480 0.848679 10.50000 0.12735 0.05092 = 0.07176 0.01563 0.01634 -0.05001 C21 1 0.284744 -0.256989 0.843304 10.50000 0.11633 0.05647 = 0.10484 0.02788 -0.00623 -0.04372 C22 1 0.316547 -0.244046 0.902737 10.50000 0.10306 0.03787 = 0.06890 0.02008 0.00408 -0.01015 C23 1 0.302659 -0.183635 0.960094 10.50000 0.14581 0.08126 = 0.08268 0.04236 0.02870 0.00294 C24 1 0.342425 -0.125432 0.992798 10.50000 0.12718 0.06260 = 0.04314 0.02494 -0.00618 0.00050 C25 1 0.341736 -0.028188 1.015568 10.50000 0.14581 0.08163 = 0.02145 0.01121 -0.00751 0.00730 C27 1 0.277190 0.083603 1.006094 10.50000 0.16664 0.05661 = 0.02300 -0.01289 0.03974 0.01585 C28 1 0.312188 0.148995 0.988132 10.50000 0.16161 0.03622 = 0.02001 -0.01437 0.00537 0.03001 C29 1 0.298050 0.215922 0.938021 10.50000 0.18771 0.03560 = 0.04206 -0.01704 0.00048 0.04282 C30 1 0.249662 0.215061 0.908487 10.50000 0.16928 0.06367 = 0.07913 -0.03511 0.02240 0.04709 C31 1 0.256675 0.261392 0.835265 10.50000 0.13801 0.02907 = 0.12214 0.01031 0.03441 0.03562 C32 1 0.219746 0.232476 0.789634 10.50000 0.10202 0.03832 = 0.10261 0.00329 0.01800 0.01287 C33 1 0.239156 0.228495 0.725708 10.50000 0.10738 0.03891 = 0.06767 0.01694 0.00572 0.01290 C34 1 0.213077 0.160917 0.668197 10.50000 0.09284 0.05621 = 0.07454 0.03112 -0.02236 0.00356 C35 1 0.171025 0.095086 0.683159 10.50000 0.08408 0.08596 = 0.09759 0.00661 -0.04978 0.01993 C36 1 0.174526 0.016715 0.654590 10.50000 0.08831 0.09849 = 0.09192 -0.00409 -0.06098 0.00411 C37 1 0.213992 -0.021888 0.619709 10.50000 0.10876 0.07575 = 0.05206 -0.00427 -0.04095 -0.02139 C38 1 0.223672 -0.111062 0.636427 10.50000 0.10188 0.05766 = 0.06544 -0.02152 -0.03843 -0.02712 C39 1 0.199133 -0.155131 0.686114 10.50000 0.07106 0.06980 = 0.10549 -0.04362 -0.01321 -0.03331 C40 1 0.224650 -0.216760 0.724094 10.50000 0.07365 0.03733 = 0.07832 -0.02126 0.01377 -0.03704 C41 1 0.282565 -0.236912 0.711387 10.50000 0.08271 0.03610 = 0.09827 -0.03480 -0.00683 -0.01515 C42 1 0.313414 -0.267427 0.779882 10.50000 0.11964 0.04479 = 0.11543 -0.00861 -0.02494 -0.00320 C43 1 0.364035 -0.251808 0.785848 10.50000 0.10760 0.04610 = 0.08374 -0.01909 -0.01229 0.03364 C44 1 0.397781 -0.226219 0.843311 10.50000 0.07748 0.05113 = 0.07023 0.00501 -0.00763 0.02741 C45 1 0.375286 -0.218482 0.905080 10.50000 0.08475 0.03285 = 0.06174 0.00971 -0.00848 0.01294 C46 1 0.385170 -0.150862 0.959921 10.50000 0.10295 0.05557 = 0.05659 0.02024 -0.01855 0.00835 C47 1 0.427031 -0.092466 0.947535 10.50000 0.08151 0.06804 = 0.07542 0.02286 -0.03969 0.00477 C49 1 0.383876 0.028719 0.999151 10.50000 0.12800 0.08065 = 0.03970 -0.00114 -0.03696 0.00461 C50 1 0.368751 0.118040 0.987505 10.50000 0.14699 0.05508 = 0.03243 -0.00905 -0.02489 -0.01110 C51 1 0.398109 0.169746 0.937779 10.50000 0.12167 0.05305 = 0.05274 -0.02593 -0.01594 -0.01094 C52 1 0.358601 0.233788 0.904445 10.50000 0.15747 0.04385 = 0.06420 -0.02652 0.00029 -0.00458 C53 1 0.356083 0.260557 0.838511 10.50000 0.14878 0.04344 = 0.09227 -0.01375 -0.00302 -0.00934 C54 1 0.304650 0.272972 0.805607 10.50000 0.15384 0.02446 = 0.09585 0.01144 -0.00159 0.00341 C55 1 0.293112 0.254545 0.735505 10.50000 0.16516 0.03358 = 0.07129 0.00415 -0.00164 0.00189 C56 1 0.327003 0.219982 0.690025 10.50000 0.14607 0.06573 = 0.08259 0.02203 0.00607 -0.02419 C57 1 0.305258 0.156728 0.642963 10.50000 0.13298 0.05100 = 0.03833 0.01152 0.00412 -0.02913 C58 1 0.254195 0.124545 0.626772 10.50000 0.11494 0.06937 = 0.02644 0.02602 -0.01186 -0.01030 C59 1 0.257865 0.030410 0.603088 10.50000 0.13228 0.08414 = 0.02174 0.00205 -0.00315 -0.02407 C60 1 0.310076 0.010774 0.605705 10.50000 0.13613 0.08056 = 0.05793 0.00187 0.04102 -0.02759 C61 1 0.319375 -0.078446 0.614827 10.50000 0.13807 0.08713 = 0.07114 -0.03134 0.03141 -0.00625 C62 1 0.280098 -0.141053 0.629220 10.50000 0.10955 0.07154 = 0.06063 -0.04631 0.00255 -0.00825 C63 1 0.306564 -0.201998 0.671966 10.50000 0.09959 0.06733 = 0.07556 -0.05189 -0.00572 0.00705 C64 1 0.360372 -0.175251 0.679277 10.50000 0.09879 0.10478 = 0.08025 -0.04487 0.04343 0.01641 C65 1 0.387788 -0.201782 0.738373 10.50000 0.10016 0.07800 = 0.09577 -0.03292 0.00557 0.03735 C66 1 0.429248 -0.142851 0.764238 10.50000 0.07844 0.08240 = 0.09588 0.00502 0.01767 0.03787 C67 1 0.435467 -0.157382 0.836977 10.50000 0.05998 0.07054 = 0.08513 0.01297 0.00226 0.03476 C68 1 0.451980 -0.102427 0.876935 10.50000 0.06008 0.07534 = 0.09240 0.02325 -0.00299 0.01929 C69 1 0.464160 -0.014946 0.858077 10.50000 0.04222 0.09138 = 0.09832 0.00498 -0.00469 0.00854 C70 1 0.450791 0.048759 0.909127 10.50000 0.05705 0.08923 = 0.07857 -0.01474 -0.03806 -0.01334 C71 1 0.435334 0.135119 0.896867 10.50000 0.08201 0.08926 = 0.07010 -0.02619 -0.01914 -0.02864 C72 1 0.433293 0.169781 0.824915 10.50000 0.07629 0.06907 = 0.06825 -0.00033 0.00958 -0.03540 C73 1 0.393215 0.225832 0.792261 10.50000 0.11400 0.05322 = 0.07572 -0.00113 0.01037 -0.03675 C74 1 0.378967 0.204372 0.721769 10.50000 0.11713 0.06295 = 0.05718 0.03049 -0.00796 -0.06116 C75 1 0.408115 0.123621 0.715047 10.50000 0.09919 0.10209 = 0.04734 -0.00234 0.02895 -0.06188 C76 1 0.389209 0.056949 0.665554 10.50000 0.11046 0.10942 = 0.06191 0.01019 0.05581 -0.01297 C77 1 0.341630 0.079955 0.628581 10.50000 0.09830 0.10272 = 0.04474 0.01654 0.02997 -0.03071 C78 1 0.404538 -0.027264 0.683533 10.50000 0.08690 0.09553 = 0.07331 -0.00155 0.06069 0.03055 C79 1 0.368480 -0.095969 0.649422 10.50000 0.11363 0.12180 = 0.07823 -0.03813 0.03864 0.02291 C80 1 0.436043 -0.061584 0.736777 10.50000 0.07463 0.07013 = 0.07855 0.00895 0.04213 0.02837 C82 1 0.444099 0.094861 0.775762 10.50000 0.06250 0.07677 = 0.07011 0.00651 0.02407 -0.02925 PART 0 PART 2 C83 1 0.273570 0.137042 0.436911 11.00000 0.03042 0.04410 = 0.03635 0.01130 0.00190 0.01281 AFIX 137 H83A 2 0.289061 0.168412 0.477025 11.00000 -1.50000 H83B 2 0.253874 0.084923 0.450988 11.00000 -1.50000 H83C 2 0.249349 0.176973 0.410450 11.00000 -1.50000 AFIX 0 N3 3 0.535751 0.000000 0.657421 10.50000 0.02642 0.01262 = 0.01969 0.00000 -0.00092 0.00000 N2 3 0.479802 0.130271 0.583560 11.00000 0.01997 0.01415 = 0.02169 0.00087 -0.00182 0.00029 N1 3 0.423931 0.000000 0.509862 10.50000 0.02115 0.01148 = 0.02018 0.00000 0.00103 0.00000 NI 4 0.480783 0.000000 0.582332 10.50000 0.01972 0.00993 = 0.01876 0.00000 -0.00074 0.00000 C84 1 0.317733 0.107238 0.393829 11.00000 0.02669 0.02600 = 0.02451 0.00342 -0.00394 0.00344 AFIX 23 H84A 2 0.301843 0.077304 0.352647 11.00000 -1.20000 H84B 2 0.337346 0.160110 0.379437 11.00000 -1.20000 AFIX 0 C85 1 0.355831 0.044970 0.431282 11.00000 0.02004 0.02196 = 0.02135 0.00088 -0.00127 0.00134 C86 1 0.397940 0.072446 0.480097 11.00000 0.02122 0.01716 = 0.02024 0.00177 -0.00094 0.00280 C87 1 0.409631 0.159378 0.494959 11.00000 0.02435 0.01553 = 0.02272 0.00370 -0.00042 0.00337 AFIX 43 H87 2 0.390319 0.203953 0.469582 11.00000 -1.20000 AFIX 0 C88 1 0.447409 0.186492 0.544097 11.00000 0.02355 0.01206 = 0.02533 0.00212 0.00133 0.00255 C89 1 0.457567 0.278336 0.561614 11.00000 0.02684 0.01334 = 0.03388 0.00084 0.00017 0.00020 C90 1 0.427660 0.355255 0.528503 11.00000 0.03178 0.01530 = 0.04823 0.00314 -0.00481 0.00272 AFIX 23 H90A 2 0.424041 0.345570 0.478978 11.00000 -1.20000 H90B 2 0.448504 0.410378 0.537284 11.00000 -1.20000 AFIX 0 C91 1 0.372433 0.367798 0.553674 11.00000 0.03466 0.02415 = 0.06193 -0.00163 0.00176 0.01234 AFIX 137 H91A 2 0.375721 0.378732 0.602540 11.00000 -1.50000 H91B 2 0.351227 0.314035 0.544114 11.00000 -1.50000 H91C 2 0.354921 0.418672 0.530515 11.00000 -1.50000 AFIX 0 C92 1 0.496126 0.278476 0.612461 11.00000 0.02650 0.01404 = 0.03528 0.00020 0.00057 0.00111 C93 1 0.520247 0.355453 0.651741 11.00000 0.03286 0.01456 = 0.04749 -0.00347 -0.00622 -0.00346 AFIX 23 H93A 2 0.513491 0.410642 0.625245 11.00000 -1.20000 H93B 2 0.559206 0.346881 0.658049 11.00000 -1.20000 AFIX 0 C94 1 0.498285 0.366629 0.721080 11.00000 0.05012 0.02550 = 0.05147 -0.01877 -0.00411 0.00080 AFIX 137 H94A 2 0.514468 0.418979 0.743746 11.00000 -1.50000 H94B 2 0.506672 0.313619 0.748604 11.00000 -1.50000 H94C 2 0.459652 0.374445 0.715292 11.00000 -1.50000 AFIX 0 C95 1 0.510023 0.186259 0.625630 11.00000 0.02466 0.01239 = 0.02717 -0.00245 0.00145 -0.00271 C96 1 0.547936 0.159696 0.674550 11.00000 0.02728 0.01435 = 0.02425 -0.00224 -0.00087 -0.00312 AFIX 43 H96 2 0.567775 0.204395 0.699121 11.00000 -1.20000 AFIX 0 C97 1 0.559057 0.072371 0.690292 11.00000 0.02301 0.01794 = 0.02210 -0.00124 -0.00214 -0.00282 C98 1 0.596157 0.045046 0.745304 11.00000 0.02437 0.02465 = 0.02483 0.00030 -0.00239 -0.00013 C99 1 0.625237 0.107645 0.793695 11.00000 0.03201 0.02492 = 0.03078 -0.00242 -0.00969 -0.00300 AFIX 23 H99A 2 0.640696 0.156180 0.767754 11.00000 -1.20000 H99B 2 0.654927 0.075376 0.818368 11.00000 -1.20000 AFIX 0 C100 1 0.590164 0.147963 0.844674 11.00000 0.04776 0.03288 = 0.02574 -0.00500 -0.00653 -0.00454 AFIX 137 H10A 2 0.611406 0.187938 0.874973 11.00000 -1.50000 H10B 2 0.575230 0.100408 0.871203 11.00000 -1.50000 H10C 2 0.561238 0.181541 0.820719 11.00000 -1.50000 AFIX 0 C101 1 0.446963 0.632348 1.003689 11.00000 0.07791 0.23837 = 0.28310 0.19787 0.06886 0.05592 AFIX 43 H10D 2 0.409319 0.635440 1.002853 11.00000 -1.20000 AFIX 0 C102 1 0.472437 0.626085 0.935340 11.00000 0.09193 0.09525 = 0.23892 0.05443 -0.02504 0.00103 AFIX 43 H10E 2 0.451759 0.617513 0.893770 11.00000 -1.20000 AFIX 0 C103 1 0.526350 0.633621 0.938436 11.00000 0.05721 0.12788 = 0.16547 -0.07114 0.02227 -0.00455 AFIX 43 H103 2 0.544097 0.639773 0.898132 11.00000 -1.20000 AFIX 0 C104 1 0.288592 0.500000 0.831797 10.50000 0.05785 0.05982 = 0.02662 0.00000 0.01282 0.00000 AFIX 43 H104 2 0.263745 0.500000 0.865454 10.50000 -1.20000 AFIX 0 C105 1 0.271303 0.500000 0.763668 10.50000 0.04181 0.04451 = 0.03299 0.00000 0.00441 0.00000 AFIX 43 H105 2 0.234305 0.500000 0.750523 10.50000 -1.20000 AFIX 0 C106 1 0.307305 0.500000 0.715077 10.50000 0.04673 0.03747 = 0.02566 0.00000 -0.00163 0.00000 AFIX 43 H106 2 0.295130 0.500000 0.668539 10.50000 -1.20000 AFIX 0 C107 1 0.360840 0.500000 0.733644 10.50000 0.04425 0.04225 = 0.03268 0.00000 0.00743 0.00000 AFIX 43 H107 2 0.385761 0.500000 0.700078 10.50000 -1.20000 AFIX 0 C108 1 0.378216 0.500000 0.801199 10.50000 0.04206 0.09481 = 0.04064 0.00000 -0.00674 0.00000 AFIX 43 H108 2 0.415248 0.500000 0.814137 10.50000 -1.20000 AFIX 0 C109 1 0.342546 0.500000 0.849840 10.50000 0.06966 0.09716 = 0.02302 0.00000 -0.00743 0.00000 AFIX 43 H109 2 0.354975 0.500000 0.896292 10.50000 -1.20000 AFIX 0 PART 0 EU1 5 0.252302 0.024230 0.861651 10.23263 0.08807 0.16174 = 0.10579 -0.05526 0.06681 -0.00555 EU2 5 0.325876 -0.095328 0.792317 10.18182 0.05784 0.04507 = 0.07778 -0.01830 0.01098 0.01463 EU3 5 0.282920 0.000000 0.892865 10.08555 0.05512 0.21069 = 0.03125 0.00000 0.01793 0.00000 PART 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM lb165.res in C2/m REM R1 = 0.0873 for 6872 Fo > 4sig(Fo) and 0.1018 for all 8461 data REM 998 parameters refined using 1087 restraints END WGHT 0.1738 36.6554 REM Highest difference peak 1.480, deepest hole -1.612, 1-sigma level 0.128 Q1 1 0.3217 -0.0615 0.7568 11.00000 0.05 1.48 Q2 1 0.3327 0.2535 0.7359 11.00000 0.05 1.05 Q3 1 0.1985 -0.2047 0.8457 11.00000 0.05 1.03 Q4 1 0.5139 0.6959 0.9715 11.00000 0.05 1.03 Q5 1 0.3778 -0.1385 0.6883 11.00000 0.05 0.91 Q6 1 0.3003 -0.1116 0.8407 11.00000 0.05 0.87 Q7 1 0.2441 0.2545 0.8030 11.00000 0.05 0.87 Q8 1 0.3660 -0.0346 0.8467 11.00000 0.05 0.79 Q9 1 0.3526 -0.1390 0.6587 11.00000 0.05 0.79 Q10 1 0.3341 0.0000 0.6333 10.50000 0.05 0.79 ; _shelx_res_checksum 64001 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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 C3 C 0.1319(5) 0.000000 0.8237(10) 0.110(4) Uani 1 2 d DS TU P . . C9 C 0.2041(8) 0.000000 0.9737(8) 0.122(4) Uani 1 2 d S TU P . . C26 C 0.2913(7) 0.000000 1.0193(5) 0.096(3) Uani 1 2 d S TU P . . C48 C 0.4276(5) 0.000000 0.9640(7) 0.091(3) Uani 1 2 d S TU P . . C81 C 0.4574(4) 0.000000 0.7933(6) 0.081(3) Uani 1 2 d DS TU P . . C1 C 0.1699(8) -0.0264(12) 0.9294(10) 0.112(5) Uani 0.5 1 d D U P A -1 C2 C 0.1516(7) 0.0421(11) 0.8837(10) 0.103(4) Uani 0.5 1 d D U P A -1 C4 C 0.1420(7) -0.0905(10) 0.8340(10) 0.104(4) Uani 0.5 1 d D U P A -1 C5 C 0.1674(9) -0.1070(13) 0.8971(10) 0.110(5) Uani 0.5 1 d D U P A -1 C6 C 0.2118(9) -0.1752(15) 0.9078(10) 0.089(4) Uani 0.5 1 d D U P A -1 C7 C 0.2494(8) -0.1448(13) 0.9625(9) 0.109(4) Uani 0.5 1 d D U P A -1 C8 C 0.2427(12) -0.0583(15) 0.9962(10) 0.096(4) Uani 0.5 1 d . U P A -1 C10 C 0.2218(8) 0.0877(13) 0.9743(8) 0.096(4) Uani 0.5 1 d D U P A -1 C11 C 0.2107(10) 0.1550(15) 0.9261(10) 0.101(5) Uani 0.5 1 d D U P A -1 C12 C 0.1695(9) 0.1291(15) 0.8680(11) 0.095(4) Uani 0.5 1 d . U P A -1 C13 C 0.1721(7) 0.1631(12) 0.8123(9) 0.073(4) Uani 0.5 1 d . U P A -1 C14 C 0.1528(7) 0.1087(15) 0.7535(11) 0.085(4) Uani 0.5 1 d . U P A -1 C15 C 0.1345(6) 0.0260(12) 0.7618(12) 0.095(4) Uani 0.5 1 d . U P A -1 C16 C 0.1480(7) -0.0316(11) 0.7037(11) 0.099(4) Uani 0.5 1 d D U P A -1 C17 C 0.1599(7) -0.1174(11) 0.7203(10) 0.099(5) Uani 0.5 1 d D U P A -1 C18 C 0.1618(7) -0.1522(13) 0.7835(10) 0.091(4) Uani 0.5 1 d D U P A -1 C19 C 0.2015(7) -0.2107(10) 0.7860(7) 0.080(2) Uani 0.5 1 d D U P A -1 C20 C 0.2254(6) -0.2255(9) 0.8487(6) 0.083(3) Uani 0.5 1 d D U P A -1 C21 C 0.2847(7) -0.2570(11) 0.8433(8) 0.093(4) Uani 0.5 1 d D U P A -1 C22 C 0.3165(7) -0.2440(8) 0.9027(8) 0.070(3) Uani 0.5 1 d D U P A -1 C23 C 0.3027(9) -0.1836(14) 0.9601(10) 0.102(4) Uani 0.5 1 d D U P A -1 C24 C 0.3424(11) -0.1254(16) 0.9928(10) 0.078(4) Uani 0.5 1 d . U P A -1 C25 C 0.3417(9) -0.0282(9) 1.0156(5) 0.084(4) Uani 0.5 1 d . U P A -1 C27 C 0.2772(7) 0.0836(9) 1.0061(6) 0.080(3) Uani 0.5 1 d D U P A -1 C28 C 0.3122(8) 0.1490(8) 0.9881(6) 0.073(3) Uani 0.5 1 d D U P A -1 C29 C 0.2980(9) 0.2159(9) 0.9380(8) 0.089(4) Uani 0.5 1 d D U P A -1 C30 C 0.2497(8) 0.2151(10) 0.9085(8) 0.103(4) Uani 0.5 1 d D U P A -1 C31 C 0.2567(8) 0.2614(10) 0.8353(9) 0.095(4) Uani 0.5 1 d D U P A -1 C32 C 0.2197(7) 0.2325(10) 0.7896(9) 0.080(2) Uani 0.5 1 d D U P A -1 C33 C 0.2392(8) 0.2285(16) 0.7257(9) 0.071(4) Uani 0.5 1 d D U P A -1 C34 C 0.2131(10) 0.1609(14) 0.6682(10) 0.076(4) Uani 0.5 1 d . U P A -1 C35 C 0.1710(8) 0.0951(14) 0.6832(10) 0.092(4) Uani 0.5 1 d . U P A -1 C36 C 0.1745(7) 0.0167(13) 0.6546(8) 0.096(5) Uani 0.5 1 d D U P A -1 C37 C 0.2140(7) -0.0219(8) 0.6197(7) 0.081(4) Uani 0.5 1 d D U P A -1 C38 C 0.2237(7) -0.1111(9) 0.6364(8) 0.077(4) Uani 0.5 1 d D U P A -1 C39 C 0.1991(7) -0.1551(12) 0.6861(8) 0.083(4) Uani 0.5 1 d D U P A -1 C40 C 0.2246(6) -0.2168(12) 0.7241(8) 0.063(4) Uani 0.5 1 d D U P A -1 C41 C 0.2826(6) -0.2369(10) 0.7114(9) 0.073(4) Uani 0.5 1 d D U P A -1 C42 C 0.3134(8) -0.2674(16) 0.7799(10) 0.095(4) Uani 0.5 1 d D U P A -1 C43 C 0.3640(7) -0.2518(10) 0.7858(8) 0.080(4) Uani 0.5 1 d D U P A -1 C44 C 0.3978(6) -0.2262(9) 0.8433(7) 0.067(3) Uani 0.5 1 d D U P A -1 C45 C 0.3753(7) -0.2185(13) 0.9051(12) 0.061(4) Uani 0.5 1 d . U P A -1 C46 C 0.3852(9) -0.1509(14) 0.9599(11) 0.073(4) Uani 0.5 1 d . U P A -1 C47 C 0.4270(6) -0.0925(10) 0.9475(8) 0.077(3) Uani 0.5 1 d . U P A -1 C49 C 0.3839(9) 0.0287(10) 0.9992(7) 0.085(4) Uani 0.5 1 d . U P A -1 C50 C 0.3688(11) 0.1180(14) 0.9875(10) 0.080(4) Uani 0.5 1 d . U P A -1 C51 C 0.3981(10) 0.1697(13) 0.9378(9) 0.077(4) Uani 0.5 1 d . U P A -1 C52 C 0.3586(14) 0.2338(16) 0.9044(15) 0.089(5) Uani 0.5 1 d . U P A -1 C53 C 0.3561(7) 0.2606(10) 0.8385(9) 0.095(4) Uani 0.5 1 d D U P A -1 C54 C 0.3047(7) 0.2730(13) 0.8056(8) 0.092(4) Uani 0.5 1 d D U P A -1 C55 C 0.2931(7) 0.2545(12) 0.7355(8) 0.091(4) Uani 0.5 1 d D U P A -1 C56 C 0.3270(8) 0.2200(13) 0.6900(10) 0.098(4) Uani 0.5 1 d D U P A -1 C57 C 0.3053(9) 0.1567(11) 0.6430(8) 0.074(4) Uani 0.5 1 d . U P A -1 C58 C 0.2542(10) 0.1245(12) 0.6268(7) 0.071(4) Uani 0.5 1 d . U P A -1 C59 C 0.2579(8) 0.0304(9) 0.6031(5) 0.080(3) Uani 0.5 1 d . U P A -1 C60 C 0.3101(6) 0.0108(13) 0.6057(6) 0.090(4) Uani 0.5 1 d D U P A -1 C61 C 0.3194(7) -0.0784(11) 0.6148(10) 0.098(5) Uani 0.5 1 d D U P A -1 C62 C 0.2801(8) -0.1411(12) 0.6292(10) 0.081(4) Uani 0.5 1 d D U P A -1 C63 C 0.3066(6) -0.2020(11) 0.6720(9) 0.081(4) Uani 0.5 1 d D U P A -1 C64 C 0.3604(6) -0.1753(10) 0.6793(7) 0.093(4) Uani 0.5 1 d D U P A -1 C65 C 0.3878(9) -0.2018(17) 0.7384(11) 0.091(5) Uani 0.5 1 d D U P A -1 C66 C 0.4292(7) -0.1429(11) 0.7642(10) 0.085(4) Uani 0.5 1 d D U P A -1 C67 C 0.4355(16) -0.157(2) 0.8370(17) 0.072(5) Uani 0.5 1 d . U P A -1 C68 C 0.4520(7) -0.1024(14) 0.8769(10) 0.076(4) Uani 0.5 1 d D U P A -1 C69 C 0.4642(5) -0.0149(15) 0.8581(8) 0.078(4) Uani 0.5 1 d . U P A -1 C70 C 0.4508(6) 0.0488(12) 0.9091(9) 0.077(3) Uani 0.5 1 d . U P A -1 C71 C 0.4353(8) 0.1351(13) 0.8969(9) 0.082(4) Uani 0.5 1 d . U P A -1 C72 C 0.4333(18) 0.170(2) 0.8249(16) 0.071(5) Uani 0.5 1 d . U P A -1 C73 C 0.3932(7) 0.2258(11) 0.7923(8) 0.081(4) Uani 0.5 1 d D U P A -1 C74 C 0.3790(8) 0.2044(14) 0.7218(8) 0.080(4) Uani 0.5 1 d D U P A -1 C75 C 0.4081(7) 0.1236(12) 0.7150(7) 0.082(3) Uani 0.5 1 d D U P A -1 C76 C 0.3892(7) 0.0569(12) 0.6656(9) 0.091(4) Uani 0.5 1 d D U P A -1 C77 C 0.3416(7) 0.0800(13) 0.6286(8) 0.081(4) Uani 0.5 1 d D U P A -1 C78 C 0.4045(6) -0.0273(9) 0.6835(8) 0.082(4) Uani 0.5 1 d D U P A -1 C79 C 0.3685(7) -0.0960(11) 0.6494(9) 0.103(4) Uani 0.5 1 d D U P A -1 C80 C 0.4360(6) -0.0616(8) 0.7368(7) 0.073(3) Uani 0.5 1 d D U P A -1 C82 C 0.4441(6) 0.0949(12) 0.7758(8) 0.069(3) Uani 0.5 1 d . U P A -1 C83 C 0.27357(17) 0.1370(3) 0.4369(2) 0.0370(9) Uani 1 1 d . . . B 2 H83A H 0.289061 0.168412 0.477025 0.055 Uiso 1 1 calc R U . B 2 H83B H 0.253874 0.084923 0.450988 0.055 Uiso 1 1 calc R U . B 2 H83C H 0.249349 0.176973 0.410450 0.055 Uiso 1 1 calc R U . B 2 N3 N 0.53575(17) 0.000000 0.6574(2) 0.0197(8) Uani 1 2 d S T P B 2 N2 N 0.47980(11) 0.13027(18) 0.58356(14) 0.0188(6) Uani 1 1 d . . . B 2 N1 N 0.42393(16) 0.000000 0.5099(2) 0.0176(7) Uani 1 2 d S T P B 2 Ni Ni 0.48078(2) 0.000000 0.58233(3) 0.01625(19) Uani 1 2 d S T P B 2 C84 C 0.31773(15) 0.1072(2) 0.39383(18) 0.0260(7) Uani 1 1 d . . . B 2 H84A H 0.301843 0.077304 0.352647 0.031 Uiso 1 1 calc R U . B 2 H84B H 0.337346 0.160110 0.379437 0.031 Uiso 1 1 calc R U . B 2 C85 C 0.35583(14) 0.0450(2) 0.43128(17) 0.0213(7) Uani 1 1 d . . . B 2 C86 C 0.39794(14) 0.0724(2) 0.48010(16) 0.0197(6) Uani 1 1 d . . . B 2 C87 C 0.40963(14) 0.1594(2) 0.49496(17) 0.0210(6) Uani 1 1 d . . . B 2 H87 H 0.390319 0.203953 0.469582 0.025 Uiso 1 1 calc R U . B 2 C88 C 0.44741(14) 0.1865(2) 0.54410(17) 0.0203(6) Uani 1 1 d . . . B 2 C89 C 0.45757(15) 0.2783(2) 0.56161(19) 0.0248(7) Uani 1 1 d . . . B 2 C90 C 0.42766(16) 0.3553(2) 0.5285(2) 0.0322(9) Uani 1 1 d . . . B 2 H90A H 0.424041 0.345570 0.478978 0.039 Uiso 1 1 calc R U . B 2 H90B H 0.448504 0.410378 0.537284 0.039 Uiso 1 1 calc R U . B 2 C91 C 0.37243(18) 0.3678(3) 0.5537(3) 0.0403(10) Uani 1 1 d . . . B 2 H91A H 0.375721 0.378732 0.602540 0.061 Uiso 1 1 calc R U . B 2 H91B H 0.351227 0.314035 0.544114 0.061 Uiso 1 1 calc R U . B 2 H91C H 0.354921 0.418672 0.530515 0.061 Uiso 1 1 calc R U . B 2 C92 C 0.49613(15) 0.2785(2) 0.61246(19) 0.0254(7) Uani 1 1 d . . . B 2 C93 C 0.52025(16) 0.3555(2) 0.6517(2) 0.0321(9) Uani 1 1 d . . . B 2 H93A H 0.513491 0.410642 0.625245 0.039 Uiso 1 1 calc R U . B 2 H93B H 0.559206 0.346881 0.658049 0.039 Uiso 1 1 calc R U . B 2 C94 C 0.4983(2) 0.3666(3) 0.7211(2) 0.0428(11) Uani 1 1 d . . . B 2 H94A H 0.514468 0.418979 0.743746 0.064 Uiso 1 1 calc R U . B 2 H94B H 0.506672 0.313619 0.748604 0.064 Uiso 1 1 calc R U . B 2 H94C H 0.459652 0.374445 0.715292 0.064 Uiso 1 1 calc R U . B 2 C95 C 0.51002(14) 0.1863(2) 0.62563(18) 0.0214(7) Uani 1 1 d . . . B 2 C96 C 0.54794(14) 0.1597(2) 0.67455(17) 0.0221(7) Uani 1 1 d . . . B 2 H96 H 0.567775 0.204395 0.699121 0.027 Uiso 1 1 calc R U . B 2 C97 C 0.55906(14) 0.0724(2) 0.69029(17) 0.0212(7) Uani 1 1 d . . . B 2 C98 C 0.59616(15) 0.0450(2) 0.74530(18) 0.0248(7) Uani 1 1 d . . . B 2 C99 C 0.62524(16) 0.1076(3) 0.7937(2) 0.0299(8) Uani 1 1 d . . . B 2 H99A H 0.640696 0.156180 0.767754 0.036 Uiso 1 1 calc R U . B 2 H99B H 0.654927 0.075376 0.818368 0.036 Uiso 1 1 calc R U . B 2 C100 C 0.59016(18) 0.1480(3) 0.8447(2) 0.0359(9) Uani 1 1 d . . . B 2 H10A H 0.611406 0.187938 0.874973 0.054 Uiso 1 1 calc R U . B 2 H10B H 0.575230 0.100408 0.871203 0.054 Uiso 1 1 calc R U . B 2 H10C H 0.561238 0.181541 0.820719 0.054 Uiso 1 1 calc R U . B 2 C101 C 0.4470(5) 0.6323(11) 1.0037(10) 0.197(9) Uani 1 1 d . . . C 2 H10D H 0.409319 0.635440 1.002853 0.236 Uiso 1 1 calc R U . C 2 C102 C 0.4724(5) 0.6261(8) 0.9353(9) 0.144(5) Uani 1 1 d . . . C 2 H10E H 0.451759 0.617513 0.893770 0.173 Uiso 1 1 calc R U . C 2 C103 C 0.5263(4) 0.6336(7) 0.9384(7) 0.116(4) Uani 1 1 d . . . C 2 H103 H 0.544097 0.639773 0.898132 0.139 Uiso 1 1 calc R U . C 2 C104 C 0.2886(3) 0.500000 0.8318(3) 0.0476(16) Uani 1 2 d S T P D 2 H104 H 0.263745 0.500000 0.865454 0.057 Uiso 1 2 calc R U P D 2 C105 C 0.2713(3) 0.500000 0.7637(3) 0.0397(14) Uani 1 2 d S T P D 2 H105 H 0.234305 0.500000 0.750523 0.048 Uiso 1 2 calc R U P D 2 C106 C 0.3073(3) 0.500000 0.7151(3) 0.0368(13) Uani 1 2 d S T P D 2 H106 H 0.295130 0.500000 0.668539 0.044 Uiso 1 2 calc R U P D 2 C107 C 0.3608(3) 0.500000 0.7336(3) 0.0395(13) Uani 1 2 d S T P D 2 H107 H 0.385761 0.500000 0.700078 0.047 Uiso 1 2 calc R U P D 2 C108 C 0.3782(3) 0.500000 0.8012(4) 0.060(2) Uani 1 2 d S T P D 2 H108 H 0.415248 0.500000 0.814137 0.072 Uiso 1 2 calc R U P D 2 C109 C 0.3425(4) 0.500000 0.8498(4) 0.064(2) Uani 1 2 d S T P D 2 H109 H 0.354975 0.500000 0.896292 0.077 Uiso 1 2 calc R U P D 2 Eu1 Eu 0.25230(10) 0.0242(2) 0.86165(12) 0.1155(14) Uani 0.2326 1 d . . P A . Eu2 Eu 0.32588(7) -0.09533(11) 0.79232(10) 0.0599(5) Uani 0.1818 1 d . . P . . Eu3 Eu 0.28292(16) 0.000000 0.89286(15) 0.0983(16) Uani 0.1711 2 d S T P A . 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 C3 0.059(6) 0.116(8) 0.158(9) 0.000 0.028(7) 0.000 C9 0.136(9) 0.156(9) 0.084(7) 0.000 0.067(7) 0.000 C26 0.170(9) 0.083(6) 0.040(4) 0.000 0.038(5) 0.000 C48 0.092(7) 0.092(6) 0.080(6) 0.000 -0.048(5) 0.000 C81 0.059(5) 0.105(7) 0.082(6) 0.000 0.022(4) 0.000 C1 0.099(9) 0.133(10) 0.114(9) 0.005(7) 0.074(7) -0.018(7) C2 0.074(8) 0.111(9) 0.133(10) 0.006(7) 0.063(8) 0.009(6) C4 0.071(8) 0.105(8) 0.142(9) 0.018(8) 0.038(8) -0.025(7) C5 0.096(9) 0.115(9) 0.129(10) 0.014(8) 0.071(8) -0.028(8) C6 0.117(9) 0.071(8) 0.088(8) 0.015(7) 0.066(7) -0.025(7) C7 0.147(10) 0.100(8) 0.085(8) 0.045(7) 0.042(8) -0.009(8) C8 0.149(10) 0.097(9) 0.050(7) 0.016(6) 0.059(7) 0.002(8) C10 0.141(9) 0.100(8) 0.056(7) -0.019(6) 0.068(6) 0.021(8) C11 0.135(9) 0.099(9) 0.074(8) -0.035(7) 0.036(8) 0.056(8) C12 0.091(8) 0.105(8) 0.095(8) -0.002(7) 0.054(7) 0.050(7) C13 0.064(7) 0.069(7) 0.087(7) 0.011(6) 0.024(6) 0.059(6) C14 0.052(6) 0.101(8) 0.099(8) 0.005(8) -0.011(7) 0.042(6) C15 0.034(5) 0.108(9) 0.142(9) -0.020(7) -0.009(7) 0.019(5) C16 0.055(7) 0.107(9) 0.129(9) -0.029(7) -0.029(7) -0.004(6) C17 0.066(8) 0.099(8) 0.128(10) -0.038(9) -0.005(8) -0.037(7) C18 0.070(8) 0.070(8) 0.135(10) -0.009(8) 0.016(8) -0.036(7) C19 0.102(7) 0.038(5) 0.103(5) 0.003(4) 0.018(5) 0.013(4) C20 0.127(8) 0.051(6) 0.072(6) 0.016(5) 0.016(7) -0.050(6) C21 0.116(8) 0.056(7) 0.105(8) 0.028(6) -0.006(8) -0.044(7) C22 0.103(8) 0.038(5) 0.069(7) 0.020(5) 0.004(6) -0.010(6) C23 0.146(9) 0.081(9) 0.083(9) 0.042(7) 0.029(8) 0.003(8) C24 0.127(10) 0.063(7) 0.043(6) 0.025(6) -0.006(8) 0.000(8) C25 0.146(9) 0.082(7) 0.021(4) 0.011(4) -0.008(6) 0.007(6) C27 0.167(9) 0.057(6) 0.023(4) -0.013(4) 0.040(6) 0.016(7) C28 0.162(9) 0.036(5) 0.020(4) -0.014(4) 0.005(6) 0.030(6) C29 0.188(10) 0.036(6) 0.042(6) -0.017(5) 0.000(7) 0.043(7) C30 0.169(10) 0.064(7) 0.079(7) -0.035(6) 0.022(8) 0.047(7) C31 0.138(10) 0.029(5) 0.122(8) 0.010(6) 0.034(8) 0.036(7) C32 0.102(7) 0.038(5) 0.103(5) 0.003(4) 0.018(5) 0.013(4) C33 0.107(10) 0.039(6) 0.068(7) 0.017(6) 0.006(7) 0.013(7) C34 0.093(9) 0.056(7) 0.075(7) 0.031(6) -0.022(7) 0.004(7) C35 0.084(8) 0.086(8) 0.098(8) 0.007(7) -0.050(7) 0.020(7) C36 0.088(8) 0.098(10) 0.092(7) -0.004(7) -0.061(6) 0.004(7) C37 0.109(8) 0.076(8) 0.052(5) -0.004(5) -0.041(6) -0.021(6) C38 0.102(8) 0.058(6) 0.065(7) -0.022(6) -0.038(7) -0.027(6) C39 0.071(8) 0.070(8) 0.105(9) -0.044(7) -0.013(7) -0.033(6) C40 0.074(7) 0.037(7) 0.078(7) -0.021(5) 0.014(6) -0.037(6) C41 0.083(8) 0.036(6) 0.098(9) -0.035(6) -0.007(7) -0.015(5) C42 0.120(9) 0.045(7) 0.115(9) -0.009(8) -0.025(8) -0.003(7) C43 0.108(8) 0.046(6) 0.084(8) -0.019(6) -0.012(7) 0.034(6) C44 0.077(7) 0.051(6) 0.070(6) 0.005(5) -0.008(6) 0.027(5) C45 0.085(8) 0.033(6) 0.062(6) 0.010(6) -0.008(6) 0.013(6) C46 0.103(9) 0.056(7) 0.057(8) 0.020(6) -0.019(7) 0.008(7) C47 0.082(7) 0.068(6) 0.075(7) 0.023(6) -0.040(6) 0.005(6) C49 0.128(9) 0.081(7) 0.040(5) -0.001(5) -0.037(6) 0.005(6) C50 0.147(10) 0.055(7) 0.032(6) -0.009(5) -0.025(7) -0.011(8) C51 0.122(9) 0.053(7) 0.053(7) -0.026(6) -0.016(7) -0.011(7) C52 0.157(11) 0.044(7) 0.064(7) -0.027(6) 0.000(9) -0.005(8) C53 0.149(10) 0.043(6) 0.092(8) -0.014(6) -0.003(8) -0.009(7) C54 0.154(10) 0.024(5) 0.096(8) 0.011(7) -0.002(8) 0.003(7) C55 0.165(10) 0.034(6) 0.071(8) 0.004(6) -0.002(8) 0.002(7) C56 0.146(10) 0.066(7) 0.083(8) 0.022(7) 0.006(8) -0.024(8) C57 0.133(9) 0.051(6) 0.038(6) 0.012(5) 0.004(7) -0.029(7) C58 0.115(9) 0.069(7) 0.026(5) 0.026(5) -0.012(7) -0.010(7) C59 0.132(8) 0.084(7) 0.022(4) 0.002(4) -0.003(5) -0.024(6) C60 0.136(8) 0.081(8) 0.058(5) 0.002(7) 0.041(6) -0.028(8) C61 0.138(10) 0.087(8) 0.071(8) -0.031(7) 0.031(8) -0.006(8) C62 0.110(9) 0.072(8) 0.061(8) -0.046(6) 0.003(8) -0.008(8) C63 0.100(8) 0.067(8) 0.076(8) -0.052(7) -0.006(7) 0.007(7) C64 0.099(8) 0.105(8) 0.080(7) -0.045(7) 0.043(6) 0.016(7) C65 0.100(9) 0.078(8) 0.096(9) -0.033(8) 0.006(8) 0.037(7) C66 0.078(8) 0.082(8) 0.096(9) 0.005(7) 0.018(7) 0.038(6) C67 0.060(7) 0.071(9) 0.085(10) 0.013(8) 0.002(8) 0.035(7) C68 0.060(7) 0.075(8) 0.092(8) 0.023(7) -0.003(6) 0.019(6) C69 0.042(5) 0.091(10) 0.098(7) 0.005(7) -0.005(5) 0.009(6) C70 0.057(6) 0.089(7) 0.079(7) -0.015(7) -0.038(6) -0.013(6) C71 0.082(8) 0.089(8) 0.070(7) -0.026(7) -0.019(6) -0.029(7) C72 0.076(8) 0.069(9) 0.068(9) 0.000(7) 0.010(7) -0.035(7) C73 0.114(9) 0.053(7) 0.076(8) -0.001(6) 0.010(7) -0.037(6) C74 0.117(9) 0.063(6) 0.057(7) 0.030(6) -0.008(6) -0.061(7) C75 0.099(8) 0.102(8) 0.047(5) -0.002(6) 0.029(5) -0.062(7) C76 0.110(9) 0.109(9) 0.062(7) 0.010(7) 0.056(7) -0.013(8) C77 0.098(9) 0.103(8) 0.045(7) 0.017(6) 0.030(7) -0.031(7) C78 0.087(8) 0.096(9) 0.073(7) -0.002(6) 0.061(6) 0.031(6) C79 0.114(9) 0.122(9) 0.078(8) -0.038(7) 0.039(8) 0.023(8) C80 0.075(7) 0.070(7) 0.079(7) 0.009(6) 0.042(6) 0.028(6) C82 0.062(7) 0.077(7) 0.070(6) 0.007(6) 0.024(5) -0.029(6) C83 0.030(2) 0.044(2) 0.036(2) 0.0113(18) 0.0019(16) 0.0128(17) N3 0.026(2) 0.0126(17) 0.0197(18) 0.000 -0.0009(15) 0.000 N2 0.0200(14) 0.0141(13) 0.0217(13) 0.0009(10) -0.0018(10) 0.0003(9) N1 0.021(2) 0.0115(17) 0.0202(18) 0.000 0.0010(14) 0.000 Ni 0.0197(3) 0.0099(3) 0.0188(3) 0.000 -0.0007(2) 0.000 C84 0.0267(18) 0.0260(17) 0.0245(17) 0.0034(13) -0.0039(13) 0.0034(13) C85 0.0200(18) 0.0220(17) 0.0213(15) 0.0009(13) -0.0013(12) 0.0013(12) C86 0.0212(16) 0.0172(15) 0.0202(15) 0.0018(12) -0.0009(12) 0.0028(11) C87 0.0244(17) 0.0155(14) 0.0227(15) 0.0037(12) -0.0004(12) 0.0034(12) C88 0.0235(17) 0.0121(14) 0.0253(16) 0.0021(12) 0.0013(12) 0.0025(11) C89 0.0268(18) 0.0133(15) 0.0339(18) 0.0008(13) 0.0002(14) 0.0002(12) C90 0.032(2) 0.0153(16) 0.048(2) 0.0031(15) -0.0048(17) 0.0027(13) C91 0.035(2) 0.0241(19) 0.062(3) -0.0016(18) 0.0018(19) 0.0123(16) C92 0.0265(18) 0.0140(15) 0.0353(19) 0.0002(13) 0.0006(14) 0.0011(12) C93 0.033(2) 0.0146(16) 0.047(2) -0.0035(15) -0.0062(17) -0.0035(13) C94 0.050(3) 0.026(2) 0.051(3) -0.0188(18) -0.004(2) 0.0008(17) C95 0.0247(17) 0.0124(14) 0.0272(16) -0.0024(12) 0.0014(13) -0.0027(11) C96 0.0273(18) 0.0144(14) 0.0243(16) -0.0022(12) -0.0009(13) -0.0031(12) C97 0.0230(17) 0.0179(16) 0.0221(15) -0.0012(12) -0.0021(12) -0.0028(12) C98 0.0244(19) 0.0246(18) 0.0248(17) 0.0003(14) -0.0024(13) -0.0001(13) C99 0.032(2) 0.0249(18) 0.0308(19) -0.0024(14) -0.0097(15) -0.0030(14) C100 0.048(2) 0.033(2) 0.0257(18) -0.0050(15) -0.0065(16) -0.0045(17) C101 0.078(7) 0.238(17) 0.283(19) 0.198(16) 0.069(10) 0.056(8) C102 0.092(8) 0.095(7) 0.239(16) 0.054(9) -0.025(9) 0.001(6) C103 0.057(5) 0.128(9) 0.165(10) -0.071(8) 0.022(5) -0.005(5) C104 0.058(4) 0.060(4) 0.027(3) 0.000 0.013(3) 0.000 C105 0.042(4) 0.045(3) 0.033(3) 0.000 0.004(2) 0.000 C106 0.047(4) 0.037(3) 0.026(3) 0.000 -0.002(2) 0.000 C107 0.044(4) 0.042(3) 0.033(3) 0.000 0.007(2) 0.000 C108 0.042(4) 0.095(7) 0.041(4) 0.000 -0.007(3) 0.000 C109 0.070(6) 0.097(7) 0.023(3) 0.000 -0.007(3) 0.000 Eu1 0.0881(14) 0.162(4) 0.1058(15) -0.0553(18) 0.0668(12) -0.0056(13) Eu2 0.0578(10) 0.0451(8) 0.0778(11) -0.0183(8) 0.0110(8) 0.0146(7) Eu3 0.055(2) 0.211(5) 0.0312(13) 0.000 0.0179(12) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0027 0.0014 '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' N N 0.0053 0.0028 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3436 0.9622 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Eu Eu -0.1666 3.2045 '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 C15 C3 C4 114.3(13) . . C15 C3 C2 128.7(12) . . C4 C3 C2 105.4(11) . . C15 C3 Eu1 94.2(9) . . C4 C3 Eu1 85.0(9) . . C2 C3 Eu1 57.6(8) . . C15 C3 Eu1 98.3(9) . 6 C4 C3 Eu1 71.6(8) . 6 C2 C3 Eu1 64.5(8) . 6 Eu1 C3 Eu1 13.51(13) . 6 C1 C9 C8 117.8(14) . . C1 C9 C10 120.7(17) . . C8 C9 C10 113(2) . . C1 C9 Eu1 77.9(10) . . C8 C9 Eu1 90.0(10) . . C10 C9 Eu1 73.1(7) . . C1 C9 Eu1 72.7(9) . 6 C8 C9 Eu1 79.8(9) . 6 C10 C9 Eu1 88.3(8) . 6 Eu1 C9 Eu1 15.88(15) . 6 C1 C9 Eu3 94.9(10) . . C8 C9 Eu3 69.3(10) . . C10 C9 Eu3 75.6(8) . . Eu1 C9 Eu3 22.25(13) . . Eu1 C9 Eu3 22.24(13) 6 . C27 C26 C25 121.8(14) . . C27 C26 C8 106.4(18) . . C25 C26 C8 122.3(11) . . C27 C26 Eu3 78.5(6) . . C25 C26 Eu3 87.3(6) . . C8 C26 Eu3 72.4(8) . . C27 C26 Eu1 69.1(7) . . C25 C26 Eu1 101.6(6) . . C8 C26 Eu1 66.4(8) . . Eu3 C26 Eu1 14.49(15) . . C27 C26 Eu1 81.8(7) . 6 C25 C26 Eu1 97.5(6) . 6 C8 C26 Eu1 58.1(8) . 6 Eu3 C26 Eu1 14.49(15) . 6 Eu1 C26 Eu1 12.97(12) . 6 C49 C48 C47 114.5(13) . . C49 C48 C70 125.6(10) . . C47 C48 C70 108.3(14) . . C69 C81 C82 113.7(13) . . C69 C81 C80 129.4(11) . . C82 C81 C80 110.4(12) . . C9 C1 C5 127.8(17) . . C9 C1 C2 113.0(15) . . C5 C1 C2 110.0(12) . . C9 C1 Eu1 74.9(10) . . C5 C1 Eu1 91.5(10) . . C2 C1 Eu1 72.7(10) . . C9 C1 Eu3 60.8(10) . . C5 C1 Eu3 90.8(11) . . C2 C1 Eu3 91.1(11) . . Eu1 C1 Eu3 19.40(15) . . C3 C2 C1 106.8(11) . . C3 C2 C12 109.0(15) . . C1 C2 C12 135.1(19) . . C3 C2 Eu1 95.6(9) . . C1 C2 Eu1 76.2(10) . . C12 C2 Eu1 74.4(10) . . C5 C4 C3 112.0(12) . . C5 C4 C18 110.0(15) . . C3 C4 C18 125.3(15) . . C1 C5 C4 105.3(13) . . C1 C5 C6 121.7(17) . . C4 C5 C6 122.2(16) . . C1 C5 Eu1 61.6(9) . . C4 C5 Eu1 87.8(10) . . C6 C5 Eu1 86.9(12) . . C7 C6 C20 125.6(16) . . C7 C6 C5 108.8(16) . . C20 C6 C5 116.9(18) . . C7 C6 Eu3 58.4(10) . . C20 C6 Eu3 100.6(11) . . C5 C6 Eu3 81.1(12) . . C6 C7 C23 113.2(17) . . C6 C7 C8 122(2) . . C23 C7 C8 120(2) . . C6 C7 Eu3 94.7(12) . . C23 C7 Eu3 88.9(11) . . C8 C7 Eu3 65.1(9) . . C6 C7 Eu1 80.3(11) . . C23 C7 Eu1 103.1(10) . . C8 C7 Eu1 66.2(9) . . Eu3 C7 Eu1 17.22(14) . . C9 C8 C7 122(2) . . C9 C8 C26 105.3(18) . . C7 C8 C26 121(2) . . C9 C8 Eu3 80.3(10) . . C7 C8 Eu3 82.7(10) . . C26 C8 Eu3 71.6(8) . . C9 C8 Eu1 62.7(9) . . C7 C8 Eu1 86.7(10) . . C26 C8 Eu1 85.0(9) . . Eu3 C8 Eu1 19.22(19) . . C9 C10 C11 128.9(19) . . C9 C10 C27 104.7(17) . . C11 C10 C27 116.7(16) . . C9 C10 Eu1 76.1(8) . . C11 C10 Eu1 74.7(11) . . C27 C10 Eu1 91.0(7) . . C9 C10 Eu3 74.0(8) . . C11 C10 Eu3 92.2(11) . . C27 C10 Eu3 70.6(7) . . Eu1 C10 Eu3 22.28(14) . . C30 C11 C10 121.9(18) . . C30 C11 C12 115.0(17) . . C10 C11 C12 114.5(19) . . C30 C11 Eu1 92.7(12) . . C10 C11 Eu1 74.0(10) . . C12 C11 Eu1 73.6(11) . . C30 C11 Eu3 89.8(11) . . C10 C11 Eu3 60.5(9) . . C12 C11 Eu3 91.5(12) . . Eu1 C11 Eu3 18.61(17) . . C13 C12 C2 128(2) . . C13 C12 C11 119(2) . . C2 C12 C11 106.0(18) . . C13 C12 Eu1 96.3(10) . . C2 C12 Eu1 74.2(10) . . C11 C12 Eu1 72.2(11) . . C12 C13 C14 116(2) . . C12 C13 C32 126(2) . . C14 C13 C32 109.5(14) . . C12 C13 Eu1 59.9(9) . . C14 C13 Eu1 92.6(9) . . C32 C13 Eu1 92.3(8) . . C15 C14 C13 120.9(19) . . C15 C14 C35 96.8(19) . . C13 C14 C35 134(2) . . C3 C15 C14 116.1(17) . . C3 C15 C16 125.7(15) . . C14 C15 C16 110.0(19) . . C17 C16 C36 122.9(16) . . C17 C16 C15 114.9(17) . . C36 C16 C15 112.1(15) . . C18 C17 C16 125.5(18) . . C18 C17 C39 108.8(12) . . C16 C17 C39 115.4(16) . . C19 C18 C17 105.2(12) . . C19 C18 C4 132.9(18) . . C17 C18 C4 113.3(16) . . C18 C19 C20 115.0(15) . . C18 C19 C40 112.0(11) . . C20 C19 C40 127.2(14) . . C19 C20 C6 122.4(16) . . C19 C20 C21 110.1(11) . . C6 C20 C21 119.4(13) . . C22 C21 C42 116.1(15) . . C22 C21 C20 112.9(14) . . C42 C21 C20 127.2(13) . . C22 C21 Eu2 88.8(9) . . C42 C21 Eu2 65.3(10) . . C20 C21 Eu2 98.1(8) . . C21 C22 C23 124.7(16) . . C21 C22 C45 123.9(16) . . C23 C22 C45 96.1(14) . . C21 C22 Eu2 65.1(8) . . C23 C22 Eu2 97.5(9) . . C45 C22 Eu2 73.7(9) . . C24 C23 C7 110.4(19) . . C24 C23 C22 120.4(17) . . C7 C23 C22 121.8(18) . . C24 C23 Eu3 74.7(11) . . C7 C23 Eu3 62.7(9) . . C22 C23 Eu3 104.5(9) . . C46 C24 C23 99(2) . . C46 C24 C25 116(2) . . C23 C24 C25 133(2) . . C46 C24 Eu3 103.4(11) . . C23 C24 Eu3 78.0(11) . . C25 C24 Eu3 65.4(8) . . C26 C25 C49 123.3(12) . . C26 C25 C24 110.4(17) . . C49 C25 C24 118.8(16) . . C26 C25 Eu3 63.8(7) . . C49 C25 Eu3 93.8(7) . . C24 C25 Eu3 84.5(9) . . C26 C27 C28 123.8(15) . . C26 C27 C10 110.6(16) . . C28 C27 C10 117.2(13) . . C26 C27 Eu3 71.3(6) . . C28 C27 Eu3 92.5(7) . . C10 C27 Eu3 76.5(7) . . C26 C27 Eu1 86.6(7) . . C28 C27 Eu1 93.2(7) . . C10 C27 Eu1 59.4(6) . . Eu3 C27 Eu1 19.01(13) . . C27 C28 C29 123.0(16) . . C27 C28 C50 114.0(15) . . C29 C28 C50 113.3(16) . . C27 C28 Eu3 59.9(6) . . C29 C28 Eu3 93.0(8) . . C50 C28 Eu3 87.2(9) . . C30 C29 C28 118.3(17) . . C30 C29 C52 130.3(17) . . C28 C29 C52 101.2(15) . . C29 C30 C11 122.8(17) . . C29 C30 C31 103.4(16) . . C11 C30 C31 128.6(17) . . C29 C30 Eu1 96.0(9) . . C11 C30 Eu1 59.7(10) . . C31 C30 Eu1 97.2(8) . . C32 C31 C54 110.0(12) . . C32 C31 C30 110.5(15) . . C54 C31 C30 125.7(16) . . C31 C32 C33 111.0(12) . . C31 C32 C13 120.2(15) . . C33 C32 C13 121.7(15) . . C32 C33 C55 105.3(11) . . C32 C33 C34 120.8(16) . . C55 C33 C34 127.0(17) . . C58 C34 C35 113.8(19) . . C58 C34 C33 110.9(17) . . C35 C34 C33 121.9(17) . . C36 C35 C34 116(2) . . C36 C35 C14 124(2) . . C34 C35 C14 111.3(17) . . C35 C36 C37 131.8(18) . . C35 C36 C16 96.4(17) . . C37 C36 C16 121.5(15) . . C36 C37 C38 113.8(14) . . C36 C37 C59 119.3(13) . . C38 C37 C59 117.5(15) . . C39 C38 C37 123.5(16) . . C39 C38 C62 113.8(15) . . C37 C38 C62 114.4(15) . . C40 C39 C17 110.3(11) . . C40 C39 C38 121.2(15) . . C17 C39 C38 122.6(16) . . C39 C40 C19 103.5(11) . . C39 C40 C41 118.1(14) . . C19 C40 C41 128.6(14) . . C63 C41 C40 125.4(17) . . C63 C41 C42 117.7(16) . . C40 C41 C42 109.2(13) . . C63 C41 Eu2 80.9(9) . . C40 C41 Eu2 95.1(9) . . C42 C41 Eu2 65.7(10) . . C43 C42 C21 116.0(17) . . C43 C42 C41 116.3(17) . . C21 C42 C41 116.8(14) . . C43 C42 Eu2 72.6(12) . . C21 C42 Eu2 83.1(11) . . C41 C42 Eu2 80.9(10) . . C42 C43 C65 120.9(18) . . C42 C43 C44 130.4(18) . . C65 C43 C44 97.7(16) . . C42 C43 Eu2 78.4(12) . . C65 C43 Eu2 73.5(14) . . C44 C43 Eu2 85.1(8) . . C45 C44 C67 109.8(18) . . C45 C44 C43 117.9(16) . . C67 C44 C43 119(2) . . C45 C44 Eu2 87.9(9) . . C67 C44 Eu2 82.9(15) . . C43 C44 Eu2 64.6(7) . . C44 C45 C46 129.7(18) . . C44 C45 C22 114.3(17) . . C46 C45 C22 107.5(18) . . C44 C45 Eu2 65.4(9) . . C46 C45 Eu2 98.9(11) . . C22 C45 Eu2 78.0(9) . . C24 C46 C47 123(2) . . C24 C46 C45 117(2) . . C47 C46 C45 112(2) . . C46 C47 C48 124.1(18) . . C46 C47 C68 116.6(18) . . C48 C47 C68 107.2(15) . . C50 C49 C48 114.9(18) . . C50 C49 C25 114.4(19) . . C48 C49 C25 123.6(12) . . C50 C49 Eu3 80.2(10) . . C48 C49 Eu3 104.2(7) . . C25 C49 Eu3 60.0(7) . . C49 C50 C51 117(2) . . C49 C50 C28 123(2) . . C51 C50 C28 111.3(18) . . C71 C51 C50 126(2) . . C71 C51 C52 116(2) . . C50 C51 C52 106(2) . . C53 C52 C51 126(2) . . C53 C52 C29 116(2) . . C51 C52 C29 108(2) . . C52 C53 C54 117(2) . . C52 C53 C73 120.8(19) . . C54 C53 C73 111.5(14) . . C31 C54 C53 125.6(16) . . C31 C54 C55 105.5(11) . . C53 C54 C55 122.3(15) . . C56 C55 C33 116.1(16) . . C56 C55 C54 128.0(16) . . C33 C55 C54 108.1(11) . . C55 C56 C57 116.9(17) . . C55 C56 C74 111.4(16) . . C57 C56 C74 118.5(17) . . C58 C57 C56 134(2) . . C58 C57 C77 104.8(15) . . C56 C57 C77 115.3(17) . . C57 C58 C34 114.9(16) . . C57 C58 C59 108.8(19) . . C34 C58 C59 126.0(17) . . C60 C59 C37 130.4(14) . . C60 C59 C58 106.2(15) . . C37 C59 C58 112.6(15) . . C59 C60 C77 112.9(16) . . C59 C60 C61 112.1(14) . . C77 C60 C61 127.7(15) . . C60 C61 C79 112.7(14) . . C60 C61 C62 124.3(17) . . C79 C61 C62 112.7(12) . . C63 C62 C61 104.6(12) . . C63 C62 C38 123.6(16) . . C61 C62 C38 120.1(16) . . C41 C63 C62 117.6(17) . . C41 C63 C64 127.7(17) . . C62 C63 C64 106.8(12) . . C41 C63 Eu2 75.9(10) . . C62 C63 Eu2 100.4(10) . . C64 C63 Eu2 69.9(7) . . C79 C64 C65 123.1(15) . . C79 C64 C63 112.5(12) . . C65 C64 C63 115.0(16) . . C79 C64 Eu2 92.3(10) . . C65 C64 Eu2 66.5(13) . . C63 C64 Eu2 81.1(8) . . C64 C65 C43 121.6(18) . . C64 C65 C66 115.5(17) . . C43 C65 C66 115.9(17) . . C64 C65 Eu2 83.7(13) . . C43 C65 Eu2 75.0(13) . . C66 C65 Eu2 85.1(14) . . C80 C66 C65 121.6(16) . . C80 C66 C67 122(2) . . C65 C66 C67 106(2) . . C80 C66 Eu2 89.9(9) . . C65 C66 Eu2 64.2(13) . . C67 C66 Eu2 82.7(17) . . C68 C67 C44 130(3) . . C68 C67 C66 124(3) . . C44 C67 C66 100(2) . . C68 C67 Eu2 104(2) . . C44 C67 Eu2 69.0(15) . . C66 C67 Eu2 68.4(15) . . C67 C68 C69 123(3) . . C67 C68 C47 121(3) . . C69 C68 C47 104.8(17) . . C81 C69 C68 114.1(17) . . C81 C69 C70 123.6(17) . . C68 C69 C70 111.4(18) . . C71 C70 C69 125.4(18) . . C71 C70 C48 118.6(18) . . C69 C70 C48 108.3(15) . . C70 C71 C51 117(2) . . C70 C71 C72 119(2) . . C51 C71 C72 116(2) . . C73 C72 C71 127(3) . . C73 C72 C82 107(2) . . C71 C72 C82 111(2) . . C72 C73 C74 115(2) . . C72 C73 C53 113(2) . . C74 C73 C53 124.2(17) . . C56 C74 C75 124.0(16) . . C56 C74 C73 122.6(17) . . C75 C74 C73 100.8(14) . . C74 C75 C76 120.1(16) . . C74 C75 C82 116.7(14) . . C76 C75 C82 119.0(17) . . C78 C76 C77 125.5(17) . . C78 C76 C75 113.0(14) . . C77 C76 C75 113.9(16) . . C60 C77 C76 116.1(15) . . C60 C77 C57 107.2(15) . . C76 C77 C57 126.6(16) . . C76 C78 C80 133.3(13) . . C76 C78 C79 111.8(14) . . C80 C78 C79 112.5(12) . . C76 C78 Eu2 107.1(13) . . C80 C78 Eu2 73.4(8) . . C79 C78 Eu2 72.5(9) . . C64 C79 C61 102.9(11) . . C64 C79 C78 121.0(13) . . C61 C79 C78 125.2(14) . . C64 C79 Eu2 61.9(8) . . C61 C79 Eu2 95.2(12) . . C78 C79 Eu2 80.1(9) . . C66 C80 C78 124.4(15) . . C66 C80 C81 107.6(13) . . C78 C80 C81 119.3(11) . . C66 C80 Eu2 64.3(8) . . C78 C80 Eu2 81.5(9) . . C81 C80 Eu2 96.6(7) . . C81 C82 C75 124.4(15) . . C81 C82 C72 126.9(16) . . C75 C82 C72 99.8(19) . . C97 N3 Ni 127.78(19) . . C97 N3 Ni 127.78(19) 6 . C95 N2 C88 104.3(3) . . C95 N2 Ni 127.8(2) . . C88 N2 Ni 127.9(2) . . C86 N1 Ni 127.83(19) . . C86 N1 Ni 127.83(19) 6 . N1 Ni N3 177.86(17) . . N1 Ni N2 89.99(8) . . N3 Ni N2 89.97(8) . . C85 C84 C83 112.1(3) . . C85 C85 C86 106.65(18) 6 . C85 C85 C84 128.70(19) 6 . C86 C85 C84 124.5(3) . . C87 C86 N1 125.1(3) . . C87 C86 C85 123.7(3) . . N1 C86 C85 111.3(3) . . C86 C87 C88 124.3(3) . . C87 C88 N2 124.8(3) . . C87 C88 C89 123.8(3) . . N2 C88 C89 111.4(3) . . C92 C89 C88 106.7(3) . . C92 C89 C90 129.4(3) . . C88 C89 C90 123.9(3) . . C89 C90 C91 113.1(4) . . C89 C92 C95 106.5(3) . . C89 C92 C93 129.2(3) . . C95 C92 C93 124.2(3) . . C92 C93 C94 113.0(3) . . C96 C95 N2 125.2(3) . . C96 C95 C92 123.6(3) . . N2 C95 C92 111.2(3) . . C95 C96 C97 124.0(3) . . C96 C97 N3 125.1(3) . . C96 C97 C98 123.6(3) . . N3 C97 C98 111.2(3) . . C98 C98 C97 106.6(2) 6 . C98 C98 C99 129.0(2) 6 . C97 C98 C99 124.3(3) . . C98 C99 C100 113.3(3) . . C103 C101 C102 124.0(11) 2_657 . C103 C102 C101 115.9(13) . . C101 C103 C102 119.5(13) 2_657 . C109 C104 C105 118.9(7) . . C106 C105 C104 120.5(6) . . C107 C106 C105 120.1(6) . . C106 C107 C108 119.6(6) . . C109 C108 C107 120.5(7) . . C108 C109 C104 120.4(6) . . Eu1 Eu1 Eu3 69.06(18) 6 . Eu1 Eu1 C10 111.6(5) 6 . Eu3 Eu1 C10 82.5(5) . . Eu1 Eu1 C11 138.9(5) 6 . Eu3 Eu1 C11 106.6(5) . . C10 Eu1 C11 31.3(4) . . Eu1 Eu1 Eu2 114.07(7) 6 6 Eu3 Eu1 Eu2 86.0(2) . 6 C10 Eu1 Eu2 124.7(5) . 6 C11 Eu1 Eu2 106.1(5) . 6 Eu1 Eu1 C2 95.9(4) 6 . Eu3 Eu1 C2 129.3(5) . . C10 Eu1 C2 57.7(6) . . C11 Eu1 C2 53.9(6) . . Eu2 Eu1 C2 141.2(4) 6 . Eu1 Eu1 C12 126.9(6) 6 . Eu3 Eu1 C12 138.9(5) . . C10 Eu1 C12 56.6(6) . . C11 Eu1 C12 34.2(7) . . Eu2 Eu1 C12 112.2(5) 6 . C2 Eu1 C12 31.5(6) . . Eu1 Eu1 C9 82.07(8) 6 . Eu3 Eu1 C9 79.4(5) . . C10 Eu1 C9 30.8(5) . . C11 Eu1 C9 57.5(5) . . Eu2 Eu1 C9 152.7(4) 6 . C2 Eu1 C9 50.2(6) . . C12 Eu1 C9 67.9(5) . . Eu1 Eu1 C1 73.5(4) 6 . Eu3 Eu1 C1 100.1(5) . . C10 Eu1 C1 51.7(6) . . C11 Eu1 C1 67.1(6) . . Eu2 Eu1 C1 171.8(4) 6 . C2 Eu1 C1 31.2(4) . . C12 Eu1 C1 59.6(6) . . C9 Eu1 C1 27.2(5) . . Eu1 Eu1 C8 65.3(4) 6 . Eu3 Eu1 C8 54.2(6) . . C10 Eu1 C8 48.1(6) . . C11 Eu1 C8 79.1(6) . . Eu2 Eu1 C8 138.7(6) 6 . C2 Eu1 C8 75.3(7) . . C12 Eu1 C8 95.1(7) . . C9 Eu1 C8 27.3(6) . . C1 Eu1 C8 46.3(7) . . Eu1 Eu1 Eu2 53.08(7) 6 . Eu3 Eu1 Eu2 66.19(19) . . C10 Eu1 Eu2 148.2(5) . . C11 Eu1 Eu2 164.7(5) . . Eu2 Eu1 Eu2 60.99(9) 6 . C2 Eu1 Eu2 141.3(4) . . C12 Eu1 Eu2 154.9(5) . . C9 Eu1 Eu2 130.2(2) . . C1 Eu1 Eu2 126.4(4) . . C8 Eu1 Eu2 104.9(5) . . Eu1 Eu1 C30 161.9(3) 6 . Eu3 Eu1 C30 100.7(4) . . C10 Eu1 C30 51.1(5) . . C11 Eu1 C30 27.6(4) . . Eu2 Eu1 C30 78.9(4) 6 . C2 Eu1 C30 78.9(5) . . C12 Eu1 C30 51.6(7) . . C9 Eu1 C30 81.4(4) . . C1 Eu1 C30 94.6(5) . . C8 Eu1 C30 96.6(6) . . Eu2 Eu1 C30 137.8(4) . . C65 Eu2 C43 31.5(5) . . C65 Eu2 C42 53.7(7) . . C43 Eu2 C42 29.0(4) . . C65 Eu2 Eu1 164.7(5) . 6 C43 Eu2 Eu1 133.5(4) . 6 C42 Eu2 Eu1 111.6(5) . 6 C65 Eu2 C64 29.8(4) . . C43 Eu2 C64 53.8(5) . . C42 Eu2 C64 62.2(6) . . Eu1 Eu2 C64 152.8(3) 6 . C65 Eu2 Eu3 158.2(5) . . C43 Eu2 Eu3 133.6(4) . . C42 Eu2 Eu3 122.3(5) . . Eu1 Eu2 Eu3 21.75(8) 6 . C64 Eu2 Eu3 171.8(4) . . C65 Eu2 C66 30.7(4) . . C43 Eu2 C66 52.7(5) . . C42 Eu2 C66 80.6(6) . . Eu1 Eu2 C66 156.3(4) 6 . C64 Eu2 C66 50.8(5) . . Eu3 Eu2 C66 134.7(4) . . C65 Eu2 C44 46.1(6) . . C43 Eu2 C44 30.3(4) . . C42 Eu2 C44 53.9(5) . . Eu1 Eu2 C44 124.1(3) 6 . C64 Eu2 C44 75.6(5) . . Eu3 Eu2 C44 112.6(3) . . C66 Eu2 C44 46.2(5) . . C65 Eu2 C41 60.6(6) . . C43 Eu2 C41 53.8(5) . . C42 Eu2 C41 33.4(4) . . Eu1 Eu2 C41 110.2(3) 6 . C64 Eu2 C41 48.8(5) . . Eu3 Eu2 C41 130.3(4) . . C66 Eu2 C41 91.2(5) . . C44 Eu2 C41 83.6(4) . . C65 Eu2 C21 82.2(6) . . C43 Eu2 C21 51.8(6) . . C42 Eu2 C21 31.5(4) . . Eu1 Eu2 C21 82.6(4) 6 . C64 Eu2 C21 93.6(5) . . Eu3 Eu2 C21 90.7(4) . . C66 Eu2 C21 102.8(5) . . C44 Eu2 C21 61.3(5) . . C41 Eu2 C21 55.0(5) . . C65 Eu2 Eu2 129.2(5) . 6 C43 Eu2 Eu2 157.4(4) . 6 C42 Eu2 Eu2 171.5(4) . 6 Eu1 Eu2 Eu2 65.93(7) 6 6 C64 Eu2 Eu2 116.0(3) . 6 Eu3 Eu2 Eu2 58.52(5) . 6 C66 Eu2 Eu2 104.8(3) . 6 C44 Eu2 Eu2 134.4(3) . 6 C41 Eu2 Eu2 138.7(4) . 6 C21 Eu2 Eu2 148.3(4) . 6 C65 Eu2 C63 50.9(5) . . C43 Eu2 C63 59.1(5) . . C42 Eu2 C63 50.3(6) . . Eu1 Eu2 C63 125.4(3) 6 . C64 Eu2 C63 28.9(3) . . Eu3 Eu2 C63 147.1(3) . . C66 Eu2 C63 78.2(5) . . C44 Eu2 C63 88.4(5) . . C41 Eu2 C63 23.2(5) . . C21 Eu2 C63 77.1(5) . . Eu2 Eu2 C63 123.8(4) 6 . Eu1 Eu3 Eu1 41.9(4) 6 . Eu1 Eu3 C26 127.7(5) 6 . Eu1 Eu3 C26 127.6(5) . . Eu1 Eu3 C8 92.1(7) 6 . Eu1 Eu3 C8 106.6(7) . . C26 Eu3 C8 36.0(7) . . Eu1 Eu3 C27 127.6(5) 6 . Eu1 Eu3 C27 105.3(4) . . C26 Eu3 C27 30.2(3) . . C8 Eu3 C27 53.8(6) . . Eu1 Eu3 C9 78.4(5) 6 . Eu1 Eu3 C9 78.3(5) . . C26 Eu3 C9 53.3(6) . . C8 Eu3 C9 30.4(6) . . C27 Eu3 C9 51.7(5) . . Eu1 Eu3 C10 95.6(5) 6 . Eu1 Eu3 C10 75.2(5) . . C26 Eu3 C10 53.2(5) . . C8 Eu3 C10 52.4(6) . . C27 Eu3 C10 32.9(4) . . C9 Eu3 C10 30.4(5) . . Eu1 Eu3 Eu2 93.9(2) 6 6 Eu1 Eu3 Eu2 72.3(2) . 6 C26 Eu3 Eu2 136.1(3) . 6 C8 Eu3 Eu2 168.8(5) . 6 C27 Eu3 Eu2 115.3(3) . 6 C9 Eu3 Eu2 142.8(3) . 6 C10 Eu3 Eu2 117.4(4) . 6 Eu1 Eu3 Eu2 72.3(2) 6 . Eu1 Eu3 Eu2 93.9(2) . . C26 Eu3 Eu2 136.1(3) . . C8 Eu3 Eu2 128.1(5) . . C27 Eu3 Eu2 159.3(4) . . C9 Eu3 Eu2 142.8(3) . . C10 Eu3 Eu2 167.7(5) . . Eu2 Eu3 Eu2 62.96(10) 6 . Eu1 Eu3 C7 76.9(5) 6 . Eu1 Eu3 C7 109.9(5) . . C26 Eu3 C7 60.1(5) . . C8 Eu3 C7 32.2(6) . . C27 Eu3 C7 84.8(6) . . C9 Eu3 C7 54.6(4) . . C10 Eu3 C7 82.7(7) . . Eu2 Eu3 C7 159.0(4) 6 . Eu2 Eu3 C7 96.1(4) . . Eu1 Eu3 C25 143.6(4) 6 . Eu1 Eu3 C25 156.0(5) . . C26 Eu3 C25 28.9(5) . . C8 Eu3 C25 57.0(8) . . C27 Eu3 C25 51.5(5) . . C9 Eu3 C25 81.1(7) . . C10 Eu3 C25 80.8(6) . . Eu2 Eu3 C25 120.0(5) 6 . Eu2 Eu3 C25 110.0(4) . . C7 Eu3 C25 66.7(6) . . Eu1 Eu3 C28 142.3(5) 6 . Eu1 Eu3 C28 104.8(4) . . C26 Eu3 C28 50.8(3) . . C8 Eu3 C28 80.9(6) . . C27 Eu3 C28 27.6(4) . . C9 Eu3 C28 77.2(5) . . C10 Eu3 C28 51.1(6) . . Eu2 Eu3 C28 88.6(3) 6 . Eu2 Eu3 C28 139.4(4) . . C7 Eu3 C28 110.3(5) . . C25 Eu3 C28 58.1(4) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C3 C15 1.30(2) . C3 C4 1.397(15) . C3 C2 1.406(17) . C3 Eu1 3.097(14) . C3 Eu1 3.097(14) 6 C9 C1 1.25(2) . C9 C8 1.36(3) . C9 C10 1.39(2) . C9 Eu1 2.638(12) . C9 Eu1 2.638(12) 6 C9 Eu3 2.647(14) . C26 C27 1.327(15) . C26 C25 1.35(2) . C26 C8 1.55(3) . C26 Eu3 2.501(10) . C26 Eu1 3.226(12) . C26 Eu1 3.226(12) 6 C48 C49 1.42(2) . C48 C47 1.428(17) . C48 C70 1.47(2) . C81 C69 1.302(18) . C81 C82 1.500(19) . C81 C80 1.520(18) . C1 C5 1.370(17) . C1 C2 1.425(16) . C1 Eu1 2.671(16) . C1 Eu3 3.022(18) . C2 C12 1.43(3) . C2 Eu1 2.626(18) . C4 C5 1.384(18) . C4 C18 1.48(3) . C5 C6 1.52(3) . C5 Eu1 3.034(19) . C6 C7 1.458(19) . C6 C20 1.458(16) . C6 Eu3 3.21(2) . C7 C23 1.471(19) . C7 C8 1.48(3) . C7 Eu3 2.746(16) . C7 Eu1 3.238(16) . C8 Eu3 2.512(18) . C8 Eu1 2.968(19) . C10 C11 1.405(19) . C10 C27 1.490(19) . C10 Eu1 2.600(14) . C10 Eu3 2.667(14) . C11 C30 1.40(2) . C11 C12 1.54(3) . C11 Eu1 2.61(2) . C11 Eu3 3.06(2) . C12 C13 1.22(2) . C12 Eu1 2.628(18) . C13 C14 1.48(3) . C13 C32 1.68(2) . C13 Eu1 3.018(14) . C14 C15 1.34(3) . C14 C35 1.52(3) . C15 C16 1.50(2) . C16 C17 1.360(18) . C16 C36 1.422(18) . C17 C18 1.355(16) . C17 C39 1.365(13) . C18 C19 1.331(15) . C19 C20 1.359(16) . C19 C40 1.402(12) . C20 C21 1.582(17) . C21 C22 1.388(16) . C21 C42 1.506(18) . C21 Eu2 2.858(15) . C22 C23 1.517(18) . C22 C45 1.53(2) . C22 Eu2 3.151(13) . C23 C24 1.45(3) . C23 Eu3 3.090(19) . C24 C46 1.36(3) . C24 C25 1.53(3) . C24 Eu3 3.05(2) . C25 C49 1.42(2) . C25 Eu3 2.784(13) . C27 C28 1.386(17) . C27 Eu3 2.587(11) . C27 Eu1 3.020(12) . C28 C29 1.440(15) . C28 C50 1.50(3) . C28 Eu3 2.987(12) . C29 C30 1.313(18) . C29 C52 1.73(4) . C30 C31 1.63(2) . C30 Eu1 3.018(14) . C31 C32 1.322(15) . C31 C54 1.397(16) . C32 C33 1.395(15) . C33 C55 1.416(16) . C33 C34 1.63(3) . C34 C58 1.48(3) . C34 C35 1.50(3) . C35 C36 1.31(3) . C36 C37 1.383(17) . C37 C38 1.398(16) . C37 C59 1.42(2) . C38 C39 1.374(18) . C38 C62 1.51(2) . C39 C40 1.329(15) . C40 C41 1.532(16) . C41 C63 1.15(2) . C41 C42 1.581(18) . C41 Eu2 2.834(13) . C42 C43 1.295(19) . C42 Eu2 2.62(2) . C43 C65 1.38(2) . C43 C44 1.422(17) . C43 Eu2 2.549(14) . C44 C45 1.39(3) . C44 C67 1.42(5) . C44 Eu2 2.812(11) . C45 C46 1.50(3) . C45 Eu2 3.09(2) . C46 C47 1.41(3) . C47 C68 1.59(3) . C49 C50 1.41(2) . C49 Eu3 3.209(15) . C50 C51 1.50(3) . C51 C71 1.39(3) . C51 C52 1.50(3) . C52 C53 1.36(3) . C53 C54 1.420(18) . C53 C73 1.457(18) . C54 C55 1.425(13) . C55 C56 1.390(18) . C56 C57 1.41(2) . C56 C74 1.430(19) . C57 C58 1.39(3) . C57 C77 1.52(3) . C58 C59 1.50(2) . C59 C60 1.35(2) . C60 C77 1.366(17) . C60 C61 1.372(18) . C61 C79 1.395(13) . C61 C62 1.412(16) . C62 C63 1.385(16) . C63 C64 1.413(15) . C63 Eu2 2.886(14) . C64 C79 1.354(13) . C64 C65 1.374(18) . C64 Eu2 2.743(12) . C65 C66 1.436(19) . C65 Eu2 2.53(3) . C66 C80 1.354(16) . C66 C67 1.46(4) . C66 Eu2 2.801(16) . C67 C68 1.20(4) . C67 Eu2 2.99(4) . C68 C69 1.41(3) . C69 C70 1.45(2) . C70 C71 1.37(3) . C71 C72 1.52(3) . C72 C73 1.43(4) . C72 C82 1.53(5) . C73 C74 1.453(17) . C74 C75 1.43(3) . C75 C76 1.46(2) . C75 C82 1.51(2) . C76 C78 1.364(16) . C76 C77 1.401(18) . C78 C80 1.373(16) . C78 C79 1.503(16) . C78 Eu2 3.209(16) . C79 Eu2 3.106(18) . C80 Eu2 3.109(14) . C83 C84 1.523(6) . N3 C97 1.377(4) . N3 C97 1.377(4) 6 N3 Ni 1.956(4) . N2 C95 1.374(4) . N2 C88 1.377(4) . N2 Ni 1.959(3) . N1 C86 1.381(4) . N1 C86 1.381(4) 6 N1 Ni 1.951(4) . C84 C85 1.498(5) . C85 C85 1.352(7) 6 C85 C86 1.442(4) . C86 C87 1.367(5) . C87 C88 1.372(5) . C88 C89 1.442(4) . C89 C92 1.347(5) . C89 C90 1.504(5) . C90 C91 1.528(6) . C92 C95 1.449(5) . C92 C93 1.498(5) . C93 C94 1.530(7) . C95 C96 1.369(5) . C96 C97 1.374(5) . C97 C98 1.442(5) . C98 C98 1.355(7) 6 C98 C99 1.496(5) . C99 C100 1.520(6) . C101 C103 1.29(2) 2_657 C101 C102 1.55(2) . C102 C103 1.362(14) . C104 C109 1.381(12) . C104 C105 1.387(9) . C105 C106 1.374(9) . C106 C107 1.373(9) . C107 C108 1.377(10) . C108 C109 1.369(12) . Eu1 Eu1 0.729(6) 6 Eu1 Eu3 1.020(4) . Eu1 Eu2 2.621(3) 6 Eu1 Eu2 2.993(3) . Eu2 Eu3 2.745(3) . Eu2 Eu2 2.867(3) 6