#------------------------------------------------------------------------------ #$Date: 2021-11-11 04:06:34 +0200 (Thu, 11 Nov 2021) $ #$Revision: 270594 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/39/7243901.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_7243901 loop_ _publ_author_name 'Varaksina, Evgeniya A.' 'Kiskin, Mikhail A.' 'Lyssenko, Konstantin A.' 'Puntus, Lada N.' 'Korshunov, Vladislav M.' 'Silva, Gustavo S.' 'Freire, Ricardo O.' 'Taydakov, Ilya V.' _publ_section_title ; Tuning the luminescence efficiency by perfluorination of side chains in Eu3+ complexes with \b-diketones of the thiophene series ; _journal_name_full 'Physical Chemistry Chemical Physics' _journal_paper_doi 10.1039/D1CP02951G _journal_year 2021 _chemical_formula_sum 'C45 H20 Eu F27 N2 O6 S3' _chemical_formula_weight 1445.77 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2021-06-07 deposited with the CCDC. 2021-10-25 downloaded from the CCDC. ; _cell_angle_alpha 78.9390(10) _cell_angle_beta 89.6640(10) _cell_angle_gamma 79.5320(10) _cell_formula_units_Z 4 _cell_length_a 15.2499(8) _cell_length_b 15.6839(8) _cell_length_c 22.6048(11) _cell_measurement_reflns_used 9982 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 27.42 _cell_measurement_theta_min 2.252 _cell_volume 5215.5(5) _computing_cell_refinement 'SAINT (Bruker, 2019)' _computing_data_collection 'APEX3 (Bruker, 2019)' _computing_data_reduction 'SAINT (Bruker, 2019)' _computing_molecular_graphics 'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)' _computing_publication_material 'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)' _computing_structure_refinement 'SHELXL-2018 (Sheldrick, Acta Cryst., 2015, C71, 3-8)' _computing_structure_solution 'SHELXT, SHELXS-2013 (Sheldrick, Acta Cryst., 2015, A71, 3-8)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker D8 Quest with Photon III detector' _diffrn_measurement_method '\f and \w shutterless scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0381 _diffrn_reflns_av_unetI/netI 0.0450 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 66431 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.999 _diffrn_reflns_theta_min 1.346 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 1.469 _exptl_absorpt_correction_T_max 0.658 _exptl_absorpt_correction_T_min 0.495 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.841 _exptl_crystal_description block _exptl_crystal_F_000 2824 _exptl_crystal_preparation Luminescent _exptl_crystal_size_max 0.395 _exptl_crystal_size_mid 0.274 _exptl_crystal_size_min 0.200 _exptl_transmission_factor_max 0.788 _exptl_transmission_factor_min 0.545 _refine_diff_density_max 2.407 _refine_diff_density_min -1.507 _refine_diff_density_rms 0.159 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.997 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1594 _refine_ls_number_reflns 22729 _refine_ls_number_restraints 1199 _refine_ls_restrained_S_all 1.001 _refine_ls_R_factor_all 0.0999 _refine_ls_R_factor_gt 0.0745 _refine_ls_shift/su_max 0.026 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0813P)^2^+49.6280P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1831 _refine_ls_wR_factor_ref 0.2021 _reflns_Friedel_coverage 0.000 _reflns_number_gt 16695 _reflns_number_total 22729 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1cp02951g2.cif _cod_data_source_block thio _cod_database_code 7243901 _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. ; _shelx_estimated_absorpt_t_min 0.595 _shelx_estimated_absorpt_t_max 0.758 _shelx_res_file ; TITL eu_a.res in P-1 thio.res created by SHELXL-2018/3 at 22:30:16 on 07-Jun-2021 REM Old TITL eu in P-1 REM SHELXT solution in P-1 REM R1 0.174, Rweak 0.007, Alpha 0.075, Orientation as input REM Formula found by SHELXT: C99 O23 F22 S6 Eu2 N17 CELL 0.71073 15.2499 15.6839 22.6048 78.939 89.664 79.532 ZERR 4.000 0.0008 0.0008 0.0011 0.001 0.001 0.001 LATT 1 SFAC C H O F S EU N UNIT 180 80 24 108 12 4 8 delu 0.001 F16B C22B delu 0.001 F24b C33a delu 0.001 F24A C33A delu 0.001 F26A C33A delu 0.001 C31B C32B TEMP -173 L.S. 20 acta size 0.395 0.274 0.20 bond $h conf isor 0.003 C33A F19B F20B F19A F21A F20A isor 0.002 F18A F22A F23A F26A F25A C11B isor 0.003 F24A C30B f17a f17' c39a dfix 1.520 0.002 c30b c31b c31b c32b c32b c33b c30b c31x c31x c32x dfix 1.520 0.002 c31a c32a c32x c33x c30a c31a c32a c33a dfix 1.340 0.002 c31b f21b c31b f22b c32b f23b c32b f24b c32x f23x c32x f24x dfix 1.340 0.002 c33b f25b c33b f26b c33b f27b dfix 1.340 0.002 c31x f21x c31x f22x c33x f25x c33x f26x c33x f27x dfix 2.20 0.01 f25b f26b f25b f27b f26b f27b dfix 2.20 0.01 f25x f26x f25x f27x f26x f27x isor omit 3 0 0 omit 2 3 0 omit 3 1 0 omit 6 -1 5 eadp F21X F21b eadp F22X F22b eadp C31X C31b eadp C32X C32b eadp F23X F23b eadp F24X F24b eadp C33X C33b eadp F25x F25b eadp F26x F26b eadp F27x F27b isor 0.001 f25x f26x f27x f21x f22x f21b f22b c32a omit 0 0 1 omit -3 4 4 omit 3 -1 7 omit -5 -4 1 omit 0 -1 6 omit 1 -4 7 omit 2 -1 6 omit 1 0 0 FMAP 2 PLAN 80 eadp F3A' F3a eadp F4A' F4a dfix 1.340 0.005 c8a f1a c8a f1a' c8a f2a c8a f2a' dfix 1.340 0.005 c9a f3a c9a f4a c9a f3a' c9a f4a' dfix 1.340 0.005 c11a f7a c11a f8a c11a f9a dfix 1.340 0.005 c22a f15' c22a f16' c22a f17' dfix 1.340 0.005 c22a f15a c22a f16a c22a f17a dfix 2.22 0.005 f15a f16a f15a f17a f16a f17a dfix 2.22 0.005 f15' f16' f15' f17' f16' f17' omit -1 1 2 omit 0 -2 1 eadp f16a f16' eadp f15a f15' eadp f17a f17' isor 0.005 f15' f16' f15a f16a f15f dfix 1.540 0.004 c8a c9a c9a c10a c10a c11a isor 0.003 c22a f17b f16b c22b isor 0.003 F5A F6A F1A' F2A' F1A F2A F3A F4A F3A' F4A' F7A F8A F9A eadp S6' S6 eadp C26' C26b eadp C27' C27b eadp C28' C28b eadp C29' C29b isor 0.001 c26' c26b c27' c27b c28b c28' c29b c29' c40a omit -2 54 WGHT 0.081349 49.627998 FVAR 0.14711 0.78232 0.79868 0.57548 EU1 6 0.655593 0.190269 0.645595 11.00000 0.03220 0.02960 = 0.05091 -0.00622 -0.00621 -0.00532 N1A 7 0.625862 0.140403 0.547057 11.00000 0.03146 0.04953 = 0.06005 -0.01787 -0.00033 -0.00897 N2A 7 0.626164 0.313062 0.550070 11.00000 0.03932 0.05022 = 0.05223 -0.00136 -0.01124 -0.00427 O1A 3 0.682756 0.145352 0.751192 11.00000 0.04308 0.03186 = 0.05337 -0.00952 -0.00170 -0.00035 O2A 3 0.642205 0.316884 0.689480 11.00000 0.05966 0.02848 = 0.06744 -0.00783 -0.01650 0.00016 O3A 3 0.769781 0.066160 0.646332 11.00000 0.02704 0.03383 = 0.05777 -0.00541 0.00174 -0.00483 O4A 3 0.789607 0.239153 0.616236 11.00000 0.03342 0.03254 = 0.05898 -0.00172 -0.01065 -0.00502 O5A 3 0.586275 0.067088 0.677874 11.00000 0.03026 0.03325 = 0.06889 -0.00794 0.00311 -0.00387 O6A 3 0.498876 0.238105 0.635089 11.00000 0.03339 0.03777 = 0.06909 -0.00930 -0.00119 -0.00181 S1 5 0.694699 0.005162 0.855754 11.00000 0.05925 0.04574 = 0.06208 -0.00465 0.00565 -0.00893 S2 5 0.829671 -0.122464 0.671855 11.00000 0.03887 0.03752 = 0.10650 -0.01033 0.01978 -0.01005 S3 5 0.600249 -0.116682 0.729249 11.00000 0.03868 0.04496 = 0.07726 -0.00785 0.00724 -0.00901 C1A 1 0.668426 0.178231 0.797986 11.00000 0.03873 0.03838 = 0.05384 -0.01141 0.00435 -0.00792 C2A 1 0.645438 0.270261 0.795979 11.00000 0.04883 0.04276 = 0.06873 -0.02139 0.01530 -0.01592 AFIX 43 H2AA 2 0.636468 0.291103 0.832734 11.00000 -1.20000 AFIX 0 C3A 1 0.635638 0.330689 0.742314 11.00000 0.03983 0.03439 = 0.06904 -0.01285 0.00039 -0.00686 C4A 1 0.672897 0.116455 0.855983 11.00000 0.03891 0.04487 = 0.05467 -0.00793 0.00174 -0.00961 C5A 1 0.654526 0.133104 0.914511 11.00000 0.02876 0.04560 = 0.04918 -0.00898 -0.00372 -0.01042 AFIX 43 H5AA 2 0.641110 0.190185 0.924371 11.00000 -1.20000 AFIX 0 C6A 1 0.658942 0.053107 0.956070 11.00000 0.04707 0.08168 = 0.05166 -0.00966 -0.00253 -0.01377 AFIX 43 H6AA 2 0.648664 0.050142 0.997845 11.00000 -1.20000 AFIX 0 C7A 1 0.679466 -0.019908 0.930448 11.00000 0.04614 0.05688 = 0.06818 0.01243 -0.00394 -0.01250 AFIX 43 H7AA 2 0.684603 -0.078696 0.952493 11.00000 -1.20000 AFIX 0 C8A 1 0.616517 0.430674 0.745746 11.00000 0.08740 0.04189 = 0.08017 -0.02231 0.00643 -0.01749 C9A 1 0.705166 0.464264 0.748905 11.00000 0.07109 0.04793 = 0.06242 -0.00833 -0.01121 0.00010 C10A 1 0.694532 0.562518 0.752302 11.00000 0.10728 0.05750 = 0.06906 -0.00438 0.00441 -0.01263 C11A 1 0.781739 0.597550 0.756003 11.00000 0.10719 0.07419 = 0.16532 -0.03122 0.00272 -0.05645 C12A 1 0.850830 0.048581 0.634425 11.00000 0.03595 0.03106 = 0.03158 -0.00500 0.00010 -0.00795 C13A 1 0.902332 0.114614 0.612280 11.00000 0.03526 0.04001 = 0.03288 -0.00363 0.00426 -0.01302 AFIX 43 H13A 2 0.962699 0.096812 0.602476 11.00000 -1.20000 AFIX 0 C14A 1 0.867521 0.202504 0.604763 11.00000 0.04761 0.04216 = 0.03341 0.00540 -0.00530 -0.02028 C15A 1 0.892971 -0.044510 0.645132 11.00000 0.03370 0.03620 = 0.04080 -0.00540 0.00390 -0.01061 C16A 1 0.980830 -0.081971 0.639435 11.00000 0.03854 0.02990 = 0.07472 -0.00991 0.01418 -0.00449 AFIX 43 H16A 2 1.026721 -0.049740 0.626242 11.00000 -1.20000 AFIX 0 C17A 1 0.993399 -0.176785 0.656266 11.00000 0.03974 0.03622 = 0.10439 -0.01383 0.01969 -0.00299 AFIX 43 H17A 2 1.049145 -0.214976 0.655170 11.00000 -1.20000 AFIX 0 C18A 1 0.917800 -0.205264 0.673654 11.00000 0.04355 0.03477 = 0.11776 -0.01139 0.02342 -0.00813 AFIX 43 H18A 2 0.914267 -0.265960 0.685762 11.00000 -1.20000 AFIX 0 C19A 1 0.927030 0.269769 0.580457 11.00000 0.04915 0.04019 = 0.04870 -0.00128 -0.00210 -0.01562 C20A 1 0.909273 0.306210 0.511026 11.00000 0.09270 0.05920 = 0.03996 -0.00886 0.01443 -0.03173 C21A 1 0.935216 0.394044 0.485487 11.00000 0.11691 0.06237 = 0.05937 -0.01846 0.01049 -0.03512 C22A 1 0.925544 0.424076 0.415003 11.00000 0.09562 0.09132 = 0.08971 -0.01063 0.00579 -0.01835 C23A 1 0.509401 0.050207 0.684655 11.00000 0.03574 0.04274 = 0.03919 -0.00890 -0.00007 -0.00726 C24A 1 0.431215 0.112887 0.666306 11.00000 0.03123 0.05532 = 0.10205 0.01201 0.00028 -0.00765 AFIX 43 H24A 2 0.375155 0.094447 0.670861 11.00000 -1.20000 AFIX 0 C25A 1 0.433231 0.199341 0.642170 11.00000 0.03678 0.06473 = 0.08452 0.00002 0.00191 -0.01069 C26A 1 0.502675 -0.041480 0.710648 11.00000 0.03420 0.03598 = 0.04002 -0.00521 0.00503 -0.00605 C27A 1 0.426261 -0.079636 0.724318 11.00000 0.03596 0.04704 = 0.03729 -0.00481 0.00769 -0.01883 AFIX 43 H27A 2 0.366167 -0.049384 0.718157 11.00000 -1.20000 AFIX 0 C28A 1 0.454682 -0.171917 0.749114 11.00000 0.04696 0.04971 = 0.05171 -0.00755 0.00808 -0.01949 AFIX 43 H28A 2 0.414029 -0.210703 0.761507 11.00000 -1.20000 AFIX 0 C29A 1 0.543992 -0.198920 0.753336 11.00000 0.05127 0.04207 = 0.05801 -0.00858 0.00884 -0.00835 AFIX 43 H29A 2 0.572170 -0.258305 0.768376 11.00000 -1.20000 AFIX 0 C34A 1 0.600343 0.203469 0.495679 11.00000 0.02573 0.07832 = 0.05512 -0.01938 0.00485 -0.00780 C35A 1 0.626484 0.057613 0.544329 11.00000 0.04402 0.06468 = 0.07092 -0.02874 0.01041 -0.01755 AFIX 43 H35A 2 0.644446 0.013767 0.579439 11.00000 -1.20000 AFIX 0 C36A 1 0.601864 0.030372 0.491964 11.00000 0.05403 0.08911 = 0.10100 -0.05986 0.02190 -0.02918 AFIX 43 H36A 2 0.603692 -0.030444 0.491774 11.00000 -1.20000 AFIX 0 C37A 1 0.575505 0.092606 0.441832 11.00000 0.05682 0.13806 = 0.06254 -0.05204 0.01127 -0.02742 AFIX 43 H37A 2 0.557705 0.075128 0.406443 11.00000 -1.20000 AFIX 0 C38A 1 0.574120 0.180174 0.441374 11.00000 0.03745 0.10910 = 0.06484 -0.03411 0.00653 -0.01156 C39A 1 0.549863 0.252337 0.389166 11.00000 0.07408 0.08531 = 0.07292 -0.01586 0.00105 -0.01031 AFIX 43 H39A 2 0.529807 0.239233 0.352791 11.00000 -1.20000 AFIX 0 C40A 1 0.554878 0.333239 0.391019 11.00000 0.08464 0.08575 = 0.08463 -0.01596 0.00285 -0.01491 AFIX 43 H40A 2 0.539478 0.377238 0.355639 11.00000 -1.20000 AFIX 0 C41A 1 0.582702 0.359095 0.444245 11.00000 0.04812 0.10309 = 0.05844 0.00335 -0.00084 0.01266 C42A 1 0.591104 0.444414 0.447646 11.00000 0.07484 0.07846 = 0.08642 0.02955 0.00103 0.00424 AFIX 43 H42A 2 0.580138 0.489874 0.412698 11.00000 -1.20000 AFIX 0 C43A 1 0.614164 0.462757 0.498972 11.00000 0.09992 0.05651 = 0.10252 0.01793 -0.00245 -0.00595 AFIX 43 H43A 2 0.619155 0.521561 0.501220 11.00000 -1.20000 AFIX 0 C44A 1 0.631480 0.395523 0.550598 11.00000 0.06316 0.04187 = 0.08435 0.00655 -0.00687 -0.01006 AFIX 43 H44A 2 0.647680 0.410323 0.587354 11.00000 -1.20000 AFIX 0 C45A 1 0.603173 0.292724 0.497637 11.00000 0.02849 0.06597 = 0.05561 -0.00122 0.00188 -0.00021 PART 1 F1A' 4 0.576512 0.441996 0.797705 21.00000 0.08894 0.06133 = 0.10697 -0.03338 0.02614 -0.01166 F2A' 4 0.558657 0.475322 0.701580 21.00000 0.08050 0.06253 = 0.11896 -0.01970 -0.01434 0.00583 F3A' 4 0.756513 0.418807 0.796731 21.00000 0.07438 0.06432 = 0.08426 -0.01122 -0.02146 -0.01030 F4A' 4 0.753199 0.451746 0.700244 21.00000 0.07527 0.07539 = 0.07822 -0.01972 0.02006 -0.01882 PART 2 F1A 4 0.542746 0.445140 0.777438 -21.00000 0.05804 0.04936 = 0.06405 -0.01386 -0.00918 -0.00045 F2A 4 0.590112 0.474256 0.689442 -21.00000 0.03259 0.02651 = 0.04384 -0.00962 -0.00884 -0.00384 F3A 4 0.698547 0.450155 0.809252 -21.00000 0.07438 0.06432 = 0.08426 -0.01122 -0.02146 -0.01030 F4A 4 0.784449 0.419142 0.736831 -21.00000 0.07527 0.07539 = 0.07822 -0.01972 0.02006 -0.01882 PART 0 F5A 4 0.650226 0.611094 0.703677 11.00000 0.12052 0.08611 = 0.12620 -0.00459 -0.02820 -0.01064 F6A 4 0.648551 0.577672 0.798985 11.00000 0.13295 0.09818 = 0.13783 -0.03950 0.04213 -0.02796 F7A 4 0.831853 0.553022 0.804421 11.00000 0.13174 0.12596 = 0.14651 -0.01499 -0.02441 -0.04561 F8A 4 0.761524 0.682933 0.758967 11.00000 0.13035 0.09737 = 0.16119 -0.02756 0.00071 -0.03327 F9A 4 0.835515 0.583656 0.710680 11.00000 0.13112 0.12567 = 0.14371 -0.02103 0.02102 -0.05363 F10A 4 1.014387 0.233786 0.589900 11.00000 0.04877 0.05725 = 0.08349 0.00045 0.00520 -0.02480 F11A 4 0.910454 0.339173 0.608196 11.00000 0.07049 0.04420 = 0.05125 -0.00542 0.00338 -0.02912 F13A 4 0.951279 0.242651 0.482192 11.00000 0.13445 0.05000 = 0.06274 -0.01801 0.02751 -0.02350 F12A 4 0.818377 0.314499 0.495925 11.00000 0.08730 0.09076 = 0.06675 -0.00107 -0.00816 -0.02740 F15F 4 0.877736 0.457221 0.505693 11.00000 0.14951 0.06230 = 0.07947 -0.01443 -0.00578 0.00355 F14A 4 1.017601 0.390275 0.507406 11.00000 0.08705 0.07822 = 0.07087 -0.01751 0.01312 -0.04213 PART 1 F15' 4 0.941714 0.506732 0.402811 31.00000 0.13706 0.07433 = 0.10028 -0.02219 0.00348 -0.01447 F16' 4 0.988365 0.369132 0.391753 31.00000 0.13254 0.08264 = 0.07211 -0.01471 0.02438 -0.02582 F17' 4 0.843890 0.421187 0.393971 31.00000 0.10971 0.10563 = 0.08497 -0.01126 -0.00454 -0.03101 PART 2 F15A 4 0.848796 0.480693 0.417014 -31.00000 0.13706 0.07433 = 0.10028 -0.02219 0.00348 -0.01447 F16A 4 0.992464 0.466464 0.396097 -31.00000 0.13254 0.08264 = 0.07211 -0.01471 0.02438 -0.02582 F17A 4 0.916773 0.362736 0.383089 -31.00000 0.10971 0.10563 = 0.08497 -0.01126 -0.00454 -0.03101 PART 0 EU2 6 0.779790 0.160371 0.156382 11.00000 0.03349 0.03809 = 0.03794 -0.01324 0.00178 -0.00430 S4 5 0.803972 -0.006496 0.370681 11.00000 0.05345 0.04799 = 0.05636 -0.00403 -0.00165 -0.01583 S5 5 0.949700 -0.149032 0.234716 11.00000 0.04495 0.04423 = 0.06454 -0.00389 -0.00377 -0.01176 O1B 3 0.766144 0.124080 0.262211 11.00000 0.04138 0.03683 = 0.03929 -0.01276 0.00340 -0.00984 O2B 3 0.738321 0.292420 0.193586 11.00000 0.04904 0.03676 = 0.03888 -0.01191 0.00365 -0.00148 O3B 3 0.893881 0.037565 0.191581 11.00000 0.03177 0.03851 = 0.04837 -0.01298 0.00132 -0.00686 O4B 3 0.916861 0.209583 0.157737 11.00000 0.03768 0.03998 = 0.04277 -0.00742 0.00163 -0.00678 O5B 3 0.708455 0.038074 0.162296 11.00000 0.02876 0.05047 = 0.06765 -0.02687 0.00495 -0.00913 O6B 3 0.631455 0.210671 0.117707 11.00000 0.04168 0.05772 = 0.06132 -0.01788 -0.00261 -0.00626 N1B 7 0.830968 0.094552 0.062774 11.00000 0.03648 0.04959 = 0.04615 -0.01954 -0.00135 -0.00162 N2B 7 0.785892 0.272065 0.057305 11.00000 0.05767 0.05095 = 0.03393 -0.01070 -0.00089 -0.00313 C1B 1 0.770224 0.161558 0.306490 11.00000 0.03017 0.03996 = 0.04066 -0.01460 0.00724 -0.01350 C2B 1 0.758873 0.254009 0.300447 11.00000 0.05178 0.04262 = 0.03521 -0.01272 0.00519 -0.01371 AFIX 43 H2BA 2 0.761780 0.278170 0.335688 11.00000 -1.20000 AFIX 0 C3B 1 0.743525 0.311440 0.244692 11.00000 0.04223 0.03947 = 0.04330 -0.01710 0.00560 -0.00746 C4B 1 0.788309 0.105386 0.365169 11.00000 0.03335 0.05045 = 0.04126 -0.01341 0.00487 -0.01820 C5B 1 0.804233 0.126208 0.423965 11.00000 0.02507 0.04333 = 0.04093 -0.01578 0.01147 -0.01046 AFIX 43 H5BA 2 0.798884 0.184257 0.431855 11.00000 -1.20000 AFIX 0 C6B 1 0.828457 0.048559 0.466951 11.00000 0.04929 0.08410 = 0.04406 -0.01103 0.00254 -0.02471 AFIX 43 H6BA 2 0.841930 0.048577 0.507927 11.00000 -1.20000 AFIX 0 C7B 1 0.831190 -0.026758 0.445506 11.00000 0.05531 0.06631 = 0.05958 0.01360 -0.00154 -0.02508 AFIX 43 H7BA 2 0.846569 -0.084355 0.469546 11.00000 -1.20000 AFIX 0 C12B 1 0.977742 0.019713 0.200573 11.00000 0.03769 0.04405 = 0.02862 -0.01400 0.00436 -0.00668 C13B 1 1.032032 0.085491 0.187670 11.00000 0.03011 0.04157 = 0.04500 -0.00671 0.00359 -0.00876 AFIX 43 H13B 2 1.094804 0.068100 0.193885 11.00000 -1.20000 AFIX 0 C14B 1 0.996937 0.173514 0.166487 11.00000 0.03985 0.04273 = 0.03620 -0.01032 0.00327 -0.01010 C15B 1 1.017963 -0.071786 0.222723 11.00000 0.03839 0.03829 = 0.03255 -0.00947 0.00114 -0.00915 C16B 1 1.108159 -0.110424 0.235048 11.00000 0.03976 0.04052 = 0.02694 -0.01112 -0.00282 -0.00064 AFIX 43 H16B 2 1.156330 -0.079113 0.231486 11.00000 -1.20000 AFIX 0 C17B 1 1.116477 -0.204072 0.253779 11.00000 0.04573 0.04596 = 0.03867 -0.00845 -0.00534 -0.00154 AFIX 43 H17B 2 1.172046 -0.242715 0.264312 11.00000 -1.20000 AFIX 0 C18B 1 1.037810 -0.232301 0.255058 11.00000 0.06036 0.04578 = 0.04887 -0.00543 -0.00582 -0.01248 AFIX 43 H18B 2 1.032502 -0.292665 0.266225 11.00000 -1.20000 AFIX 0 C23B 1 0.635522 0.021117 0.147391 11.00000 0.03287 0.06209 = 0.09174 -0.05099 -0.00085 -0.00332 C24B 1 0.562279 0.085823 0.120441 11.00000 0.03739 0.07386 = 0.10438 -0.05110 -0.01418 -0.00380 AFIX 43 H24B 2 0.509693 0.067511 0.109321 11.00000 -1.20000 AFIX 0 C25B 1 0.565463 0.173692 0.110090 11.00000 0.04052 0.06289 = 0.07737 -0.02440 -0.01672 0.00361 PART 2 S6' 5 0.708202 -0.138369 0.190750 10.50000 0.03496 0.02999 = 0.15352 -0.00497 -0.01379 0.00133 C26' 1 0.626098 -0.061201 0.149726 10.50000 0.03626 0.03621 = 0.03638 -0.00714 0.00105 -0.00659 C27' 1 0.554084 -0.102175 0.138790 10.50000 0.04813 0.04815 = 0.04865 -0.00950 0.00126 -0.00888 AFIX 43 H27B 2 0.498376 -0.070391 0.121189 10.50000 -1.20000 AFIX 0 C28' 1 0.572841 -0.192506 0.156182 10.50000 0.06565 0.06558 = 0.06611 -0.01286 0.00174 -0.01230 AFIX 43 H28B 2 0.533049 -0.229493 0.148516 10.50000 -1.20000 AFIX 0 C29' 1 0.652112 -0.224057 0.184909 10.50000 0.06059 0.06035 = 0.06075 -0.01180 0.00181 -0.01117 AFIX 43 H29B 2 0.674701 -0.284881 0.200045 10.50000 -1.20000 AFIX 0 PART 1 S6 5 0.716343 -0.157384 0.209825 10.50000 0.03496 0.02999 = 0.15352 -0.00497 -0.01379 0.00133 C26B 1 0.623431 -0.078685 0.177310 10.50000 0.03626 0.03621 = 0.03638 -0.00714 0.00105 -0.00659 C27B 1 0.547703 -0.117485 0.177751 10.50000 0.04813 0.04815 = 0.04865 -0.00950 0.00126 -0.00888 AFIX 43 H27C 2 0.490107 -0.086836 0.162976 10.50000 -1.20000 AFIX 0 C28B 1 0.568357 -0.206733 0.202703 10.50000 0.06565 0.06558 = 0.06611 -0.01286 0.00174 -0.01230 AFIX 43 H28C 2 0.525667 -0.244306 0.204547 10.50000 -1.20000 AFIX 0 C29B 1 0.652591 -0.236966 0.224175 10.50000 0.06059 0.06035 = 0.06075 -0.01180 0.00181 -0.01117 AFIX 43 H29C 2 0.673924 -0.295762 0.244886 10.50000 -1.20000 AFIX 0 PART 0 C34B 1 0.844519 0.149735 0.009839 11.00000 0.04007 0.05744 = 0.03662 -0.01857 0.00027 -0.00794 C35B 1 0.850182 0.007460 0.065101 11.00000 0.04418 0.05019 = 0.05586 -0.02749 -0.00377 -0.00661 AFIX 43 H35B 2 0.841355 -0.031180 0.101598 11.00000 -1.20000 AFIX 0 C36B 1 0.882822 -0.028847 0.015735 11.00000 0.03982 0.06473 = 0.06433 -0.03756 0.00494 -0.00874 AFIX 43 H36B 2 0.894652 -0.091159 0.018809 11.00000 -1.20000 AFIX 0 C37B 1 0.897567 0.024400 -0.036276 11.00000 0.04418 0.08251 = 0.05275 -0.04558 0.00349 -0.00827 AFIX 43 H37B 2 0.920144 -0.000322 -0.069751 11.00000 -1.20000 AFIX 0 C38B 1 0.879430 0.116603 -0.040808 11.00000 0.03993 0.07459 = 0.04856 -0.02915 -0.00211 -0.00781 C39B 1 0.894190 0.178449 -0.093407 11.00000 0.06007 0.08361 = 0.03995 -0.02016 0.00083 -0.00504 AFIX 43 H39B 2 0.920463 0.157254 -0.127267 11.00000 -1.20000 AFIX 0 C40B 1 0.871768 0.265667 -0.095981 11.00000 0.07169 0.08697 = 0.03392 -0.00513 -0.00133 -0.00406 AFIX 43 H40B 2 0.881185 0.304989 -0.132014 11.00000 -1.20000 AFIX 0 C41B 1 0.834247 0.300862 -0.046165 11.00000 0.06220 0.07159 = 0.03994 -0.00675 -0.00137 -0.00506 C42B 1 0.808927 0.391735 -0.047148 11.00000 0.09173 0.06209 = 0.04170 0.00348 0.00916 -0.00254 AFIX 43 H42B 2 0.816575 0.433014 -0.082609 11.00000 -1.20000 AFIX 0 C43B 1 0.773133 0.421625 0.002748 11.00000 0.11453 0.05022 = 0.05115 0.00323 -0.00357 0.01173 AFIX 43 H43B 2 0.756103 0.483019 0.002596 11.00000 -1.20000 AFIX 0 C44B 1 0.762640 0.357513 0.054283 11.00000 0.07742 0.04679 = 0.04219 -0.00480 0.00203 0.00042 AFIX 43 H44B 2 0.737233 0.377559 0.088758 11.00000 -1.20000 AFIX 0 C45B 1 0.821309 0.242532 0.007650 11.00000 0.04809 0.04935 = 0.03409 -0.01073 -0.00235 -0.00207 F1B 4 0.674656 0.456797 0.202846 11.00000 0.08020 0.04726 = 0.09419 -0.01835 0.00219 0.01194 F2B 4 0.718213 0.429864 0.298315 11.00000 0.12813 0.05099 = 0.06933 -0.03143 0.02615 -0.00474 F3B 4 0.892609 0.394873 0.265101 11.00000 0.06761 0.04929 = 0.08012 0.00255 -0.01292 -0.01569 F4B 4 0.851613 0.417953 0.171572 11.00000 0.08855 0.07531 = 0.06656 -0.02645 0.01789 -0.02954 F5B 4 0.797383 0.565264 0.267646 11.00000 0.19389 0.05874 = 0.12568 -0.04111 0.04146 -0.02436 F6B 4 0.780166 0.583483 0.170969 11.00000 0.13765 0.05692 = 0.12907 0.01595 -0.03238 -0.00641 F9B 4 0.967044 0.529868 0.167463 11.00000 0.12873 0.10171 = 0.12122 -0.02054 0.02660 -0.06307 F8B 4 0.972454 0.536480 0.259782 11.00000 0.16171 0.09411 = 0.11183 0.00422 -0.03761 -0.06427 F7B 4 0.913822 0.650884 0.195904 11.00000 0.20675 0.06736 = 0.13096 0.00036 -0.00893 -0.05343 C8B 1 0.739081 0.410167 0.243762 11.00000 0.07417 0.04395 = 0.04815 -0.01110 0.00206 0.00157 C9B 1 0.829326 0.440237 0.225180 11.00000 0.07681 0.04897 = 0.03779 -0.00748 -0.00328 -0.00579 C10B 1 0.832824 0.537302 0.219712 11.00000 0.13130 0.05252 = 0.06757 -0.01647 -0.00964 -0.00227 F10B 4 1.148309 0.197513 0.161622 11.00000 0.04361 0.06636 = 0.13049 0.02741 -0.01220 -0.02361 F11B 4 1.044049 0.304024 0.177579 11.00000 0.07401 0.05159 = 0.10714 -0.01636 -0.01406 -0.02769 F12B 4 0.979160 0.338597 0.068775 11.00000 0.06824 0.08936 = 0.08456 0.03264 -0.00091 -0.00846 F13B 4 1.035053 0.206474 0.046874 11.00000 0.11446 0.05719 = 0.05912 -0.02746 0.02696 -0.04171 F14B 4 1.195749 0.238498 0.045086 11.00000 0.13966 0.11304 = 0.13736 -0.03995 0.02461 0.03287 F15B 4 1.150220 0.363345 0.083305 11.00000 0.19290 0.07882 = 0.10723 -0.01748 -0.02838 -0.07034 F16B 4 1.054789 0.433018 -0.019534 11.00000 0.15318 0.14216 = 0.13944 -0.00027 0.02416 0.00378 F17B 4 1.079653 0.313383 -0.049887 11.00000 0.15994 0.15274 = 0.12636 0.00845 0.00864 -0.07302 F18B 4 1.184938 0.382444 -0.040516 11.00000 0.17516 0.13939 = 0.12879 -0.02678 0.05239 -0.06544 C19B 1 1.062070 0.237148 0.148106 11.00000 0.04892 0.03995 = 0.08047 0.00784 -0.00320 -0.01448 C20B 1 1.053976 0.271824 0.075276 11.00000 0.08295 0.05457 = 0.09766 0.00379 -0.00515 -0.01967 C21B 1 1.131387 0.309376 0.046801 11.00000 0.10682 0.06996 = 0.09447 -0.00273 0.03441 -0.00961 C22B 1 1.120830 0.361409 -0.016029 11.00000 0.11922 0.11674 = 0.10800 -0.02099 0.00722 -0.02579 C30A 1 0.344363 0.255573 0.610682 11.00000 0.04910 0.06802 = 0.13731 0.02650 0.00621 -0.01303 C31A 1 0.338389 0.261367 0.542799 11.00000 0.06484 0.04179 = 0.09760 0.00289 -0.01279 0.00356 C32A 1 0.250069 0.306734 0.510881 11.00000 0.10217 0.10221 = 0.10255 -0.01976 0.00276 -0.01915 C33A 1 0.248699 0.335029 0.442704 11.00000 0.14538 0.15029 = 0.14360 -0.02826 0.00268 -0.02339 PART 1 C31B 1 0.462734 0.293039 0.022416 41.00000 0.08112 0.08448 = 0.06852 -0.02702 0.00581 0.02072 C32B 1 0.527720 0.351770 -0.004672 41.00000 0.12715 0.13294 = 0.10193 -0.06265 0.05973 -0.01963 F23B 4 0.549577 0.397481 0.035667 41.00000 0.12917 0.10143 = 0.10059 -0.01333 0.02677 -0.01514 F24B 4 0.604881 0.298896 -0.012130 41.00000 0.08244 0.08926 = 0.05876 -0.00292 -0.02052 0.03581 C33B 1 0.500915 0.416789 -0.063603 41.00000 0.16259 0.08306 = 0.10335 -0.02454 0.05928 -0.01996 F21B 4 0.384809 0.349130 0.008907 41.00000 0.11371 0.11421 = 0.11377 -0.02117 0.00234 -0.02045 F22B 4 0.464985 0.228528 -0.009142 41.00000 0.10120 0.10230 = 0.10042 -0.01974 0.00253 -0.01816 F25B 4 0.432359 0.482572 -0.060533 41.00000 0.15615 0.15644 = 0.15524 -0.02747 0.00648 -0.02599 F26B 4 0.571048 0.452532 -0.084954 41.00000 0.13934 0.13996 = 0.13845 -0.02491 0.00461 -0.02493 F27B 4 0.476272 0.368553 -0.101354 41.00000 0.11288 0.11376 = 0.11070 -0.02076 0.00156 -0.02010 PART 0 C30B 1 0.478074 0.241315 0.086817 11.00000 0.06539 0.06681 = 0.06673 -0.01052 0.00038 -0.01574 F19B 4 0.404637 0.203625 0.100363 11.00000 0.05183 0.08311 = 0.09738 -0.00559 -0.00740 -0.00698 F20B 4 0.468883 0.308700 0.115544 11.00000 0.06657 0.06521 = 0.07465 0.00564 0.00213 0.00185 F19A 4 0.341301 0.339364 0.622962 11.00000 0.07206 0.09164 = 0.10847 -0.02317 -0.00589 0.01799 F21A 4 0.398022 0.314984 0.516765 11.00000 0.06070 0.08814 = 0.09890 0.00760 0.00693 -0.02054 F20A 4 0.372716 0.183212 0.529290 11.00000 0.12112 0.06485 = 0.09247 -0.02468 -0.00775 0.01153 F18A 4 0.272959 0.220103 0.634507 11.00000 0.08119 0.10668 = 0.12358 0.00740 0.01639 -0.00971 F22A 4 0.214502 0.368264 0.540071 11.00000 0.12195 0.12959 = 0.14204 -0.04120 0.01106 -0.00677 F23A 4 0.196787 0.241675 0.522074 11.00000 0.15410 0.15914 = 0.17387 -0.02409 0.00154 -0.04276 F26A 4 0.166990 0.357915 0.418962 11.00000 0.14902 0.16590 = 0.15491 -0.02331 -0.00354 -0.02628 F25A 4 0.297099 0.264565 0.419876 11.00000 0.16644 0.16038 = 0.15500 -0.03675 -0.00258 -0.02499 C11B 1 0.921860 0.564621 0.209696 11.00000 0.08845 0.08540 = 0.08635 -0.01709 0.00262 -0.01880 F24A 4 0.285897 0.399706 0.428296 11.00000 0.18110 0.17535 = 0.18896 -0.02172 -0.00918 -0.05371 PART 2 F21X 4 0.476969 0.178974 0.000155 -41.00000 0.11371 0.11421 = 0.11377 -0.02117 0.00234 -0.02045 F22X 4 0.557149 0.283025 0.004565 -41.00000 0.10120 0.10230 = 0.10042 -0.01974 0.00253 -0.01816 C31X 1 0.480513 0.254620 0.018498 -41.00000 0.08112 0.08448 = 0.06852 -0.02702 0.00581 0.02072 C32X 1 0.414607 0.337350 -0.009353 -41.00000 0.12715 0.13294 = 0.10193 -0.06265 0.05973 -0.01963 F23X 4 0.438118 0.411330 0.001478 -41.00000 0.12917 0.10143 = 0.10059 -0.01333 0.02677 -0.01514 F24X 4 0.342140 0.348838 0.024084 -41.00000 0.08244 0.08926 = 0.05876 -0.00292 -0.02052 0.03581 C33X 1 0.390721 0.348710 -0.075912 -41.00000 0.16259 0.08306 = 0.10335 -0.02454 0.05928 -0.01996 F25X 4 0.346272 0.431473 -0.094177 -41.00000 0.15615 0.15644 = 0.15524 -0.02747 0.00648 -0.02599 F26X 4 0.338751 0.289873 -0.080498 -41.00000 0.13934 0.13996 = 0.13845 -0.02491 0.00461 -0.02493 F27X 4 0.464954 0.332889 -0.107014 -41.00000 0.11288 0.11376 = 0.11070 -0.02076 0.00156 -0.02010 PART 0 HKLF 4 REM eu_a.res in P-1 REM wR2 = 0.202089, GooF = S = 0.99720, Restrained GooF = 1.00115 for all data REM R1 = 0.074509 for 16695 Fo > 4sig(Fo) and 0.099863 for all 22729 data REM 1594 parameters refined using 1199 restraints END WGHT 0.1114 33.8064 REM Highest difference peak 2.407, deepest hole -1.507, 1-sigma level 0.159 Q1 1 0.2806 0.2631 0.6792 11.00000 0.05 2.41 Q2 1 0.2490 0.1984 0.5865 11.00000 0.05 2.10 Q3 1 0.7553 0.1867 0.1296 11.00000 0.05 1.96 Q4 1 1.0137 0.3682 -0.0378 11.00000 0.05 1.65 Q5 1 0.2306 0.2205 0.4588 11.00000 0.05 1.58 Q6 1 0.6025 0.5869 0.7476 11.00000 0.05 1.52 Q7 1 0.2400 0.3509 0.4495 11.00000 0.05 1.46 Q8 1 1.1205 0.2654 -0.0528 11.00000 0.05 1.44 Q9 1 0.9064 0.3833 0.3917 11.00000 0.05 1.40 Q10 1 1.1549 0.1957 0.0642 11.00000 0.05 1.36 Q11 1 0.3408 0.2557 -0.0191 11.00000 0.05 1.32 Q12 1 0.6947 0.5044 0.6655 11.00000 0.05 1.31 Q13 1 0.3861 0.3520 0.5641 11.00000 0.05 1.28 Q14 1 0.4243 0.4368 -0.0734 11.00000 0.05 1.25 Q15 1 0.6755 0.1492 0.6372 11.00000 0.05 1.24 Q16 1 0.3488 0.3471 0.6734 11.00000 0.05 1.21 Q17 1 0.8167 0.4177 0.5225 11.00000 0.05 1.19 Q18 1 0.7250 -0.1362 0.1551 11.00000 0.05 1.17 Q19 1 0.8484 0.3698 0.4997 11.00000 0.05 1.17 Q20 1 0.2187 0.3344 0.5789 11.00000 0.05 1.15 Q21 1 1.0572 0.3153 0.1041 11.00000 0.05 1.12 Q22 1 0.2805 0.2637 0.5757 11.00000 0.05 1.09 Q23 1 0.2864 0.2765 0.4696 11.00000 0.05 1.04 Q24 1 0.8238 0.1655 0.1458 11.00000 0.05 1.04 Q25 1 0.6371 0.4383 0.2839 11.00000 0.05 1.02 Q26 1 0.5332 0.4758 0.0201 11.00000 0.05 0.98 Q27 1 0.4399 0.5100 -0.1104 11.00000 0.05 0.98 Q28 1 1.1047 0.3644 0.1082 11.00000 0.05 0.98 Q29 1 0.3174 0.3096 0.5788 11.00000 0.05 0.97 Q30 1 0.9168 0.4811 0.4360 11.00000 0.05 0.95 Q31 1 0.3447 0.2699 0.6560 11.00000 0.05 0.95 Q32 1 0.5452 0.2068 0.3969 11.00000 0.05 0.95 Q33 1 0.7863 0.4923 0.0396 11.00000 0.05 0.95 Q34 1 0.8208 -0.1182 0.6315 11.00000 0.05 0.94 Q35 1 0.9699 0.4116 0.4186 11.00000 0.05 0.94 Q36 1 0.5454 0.2984 0.3878 11.00000 0.05 0.91 Q37 1 0.7549 0.6414 0.7107 11.00000 0.05 0.90 Q38 1 1.0504 0.3441 0.4098 11.00000 0.05 0.90 Q39 1 1.0922 0.2562 0.0446 11.00000 0.05 0.90 Q40 1 0.2165 0.3837 0.5212 11.00000 0.05 0.90 Q41 1 0.7215 0.5596 0.2393 11.00000 0.05 0.90 Q42 1 1.0628 0.2866 0.4698 11.00000 0.05 0.88 Q43 1 0.9148 0.4567 0.5523 11.00000 0.05 0.82 Q44 1 0.7995 0.4492 0.3059 11.00000 0.05 0.82 Q45 1 0.8715 0.6074 0.1830 11.00000 0.05 0.82 Q46 1 0.7830 0.4157 0.7681 11.00000 0.05 0.81 Q47 1 0.5898 0.4813 0.6692 11.00000 0.05 0.80 Q48 1 0.5475 0.3391 0.0130 11.00000 0.05 0.79 Q49 1 0.8187 0.4823 0.1517 11.00000 0.05 0.79 Q50 1 0.3763 0.2999 -0.0225 11.00000 0.05 0.77 Q51 1 0.7905 0.4667 0.3999 11.00000 0.05 0.77 Q52 1 1.0853 0.3596 -0.0239 11.00000 0.05 0.77 Q53 1 0.6501 0.2078 0.6201 11.00000 0.05 0.76 Q54 1 0.4705 0.4791 -0.0612 11.00000 0.05 0.75 Q55 1 1.0199 0.3100 0.2125 11.00000 0.05 0.75 Q56 1 0.5643 0.3641 0.3956 11.00000 0.05 0.75 Q57 1 0.3772 0.3837 0.0268 11.00000 0.05 0.75 Q58 1 0.8872 0.1750 0.6459 11.00000 0.05 0.75 Q59 1 1.1392 0.3678 -0.0136 11.00000 0.05 0.74 Q60 1 0.5566 0.2612 0.0030 11.00000 0.05 0.74 Q61 1 0.7722 0.4723 0.2464 11.00000 0.05 0.74 Q62 1 0.8780 0.1563 0.1578 11.00000 0.05 0.73 Q63 1 0.5179 0.1893 -0.0066 11.00000 0.05 0.73 Q64 1 0.9014 0.3865 0.2204 11.00000 0.05 0.72 Q65 1 0.8777 0.5947 0.2095 11.00000 0.05 0.72 Q66 1 0.3343 0.3843 -0.1118 11.00000 0.05 0.71 Q67 1 0.5622 -0.0914 0.1103 11.00000 0.05 0.71 Q68 1 0.3210 0.3892 -0.1013 11.00000 0.05 0.70 Q69 1 0.5558 0.4664 0.7326 11.00000 0.05 0.67 Q70 1 0.6122 0.4254 0.8242 11.00000 0.05 0.66 Q71 1 0.5754 0.4724 -0.0793 11.00000 0.05 0.66 Q72 1 0.8472 0.5549 0.7521 11.00000 0.05 0.66 Q73 1 0.9859 0.4962 0.4021 11.00000 0.05 0.66 Q74 1 0.7803 0.1749 0.2091 11.00000 0.05 0.66 Q75 1 0.4433 0.2890 0.0824 11.00000 0.05 0.65 Q76 1 0.3329 0.2655 0.5162 11.00000 0.05 0.65 Q77 1 0.7421 0.6939 0.7171 11.00000 0.05 0.64 Q78 1 0.6292 0.2898 -0.0087 11.00000 0.05 0.64 Q79 1 1.1771 0.3308 -0.0025 11.00000 0.05 0.63 Q80 1 0.9609 0.5472 0.2101 11.00000 0.05 0.63 ; _shelx_res_checksum 10924 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 Eu1 Eu 0.65559(2) 0.19027(2) 0.64559(2) 0.03780(11) Uani 1 1 d . U . . . N1A N 0.6259(4) 0.1404(5) 0.5471(3) 0.0458(16) Uani 1 1 d . U . . . N2A N 0.6262(4) 0.3131(5) 0.5501(3) 0.0489(16) Uani 1 1 d . U . . . O1A O 0.6828(4) 0.1454(3) 0.7512(3) 0.0434(12) Uani 1 1 d . U . . . O2A O 0.6422(4) 0.3169(3) 0.6895(3) 0.0530(15) Uani 1 1 d . U . . . O3A O 0.7698(3) 0.0662(3) 0.6463(3) 0.0401(12) Uani 1 1 d . U . . . O4A O 0.7896(3) 0.2392(3) 0.6162(3) 0.0427(12) Uani 1 1 d . U . . . O5A O 0.5863(3) 0.0671(3) 0.6779(3) 0.0447(13) Uani 1 1 d . U . . . O6A O 0.4989(3) 0.2381(3) 0.6351(3) 0.0475(13) Uani 1 1 d . U . . . S1 S 0.69470(16) 0.00516(15) 0.85575(11) 0.0566(5) Uani 1 1 d . U . . . S2 S 0.82967(14) -0.12246(14) 0.67185(14) 0.0611(7) Uani 1 1 d . U . . . S3 S 0.60025(14) -0.11668(14) 0.72925(12) 0.0540(5) Uani 1 1 d . U . . . C1A C 0.6684(5) 0.1782(5) 0.7980(4) 0.0432(17) Uani 1 1 d . U . . . C2A C 0.6454(6) 0.2703(5) 0.7960(4) 0.051(2) Uani 1 1 d . U . . . H2AA H 0.636468 0.291103 0.832734 0.061 Uiso 1 1 calc R U . . . C3A C 0.6356(5) 0.3307(5) 0.7423(4) 0.0474(19) Uani 1 1 d . U . . . C4A C 0.6729(5) 0.1165(5) 0.8560(4) 0.0461(18) Uani 1 1 d . U . . . C5A C 0.6545(5) 0.1331(5) 0.9145(4) 0.0407(17) Uani 1 1 d . U . . . H5AA H 0.641110 0.190185 0.924371 0.049 Uiso 1 1 calc R U . . . C6A C 0.6589(6) 0.0531(7) 0.9561(4) 0.060(2) Uani 1 1 d . U . . . H6AA H 0.648664 0.050142 0.997845 0.072 Uiso 1 1 calc R U . . . C7A C 0.6795(6) -0.0199(7) 0.9304(5) 0.060(2) Uani 1 1 d . U . . . H7AA H 0.684603 -0.078696 0.952493 0.072 Uiso 1 1 calc R U . . . C8A C 0.6165(5) 0.4307(5) 0.7457(3) 0.068(3) Uani 1 1 d D U . . . C9A C 0.7052(4) 0.4643(5) 0.7489(3) 0.062(2) Uani 1 1 d D U . . . C10A C 0.6945(7) 0.5625(5) 0.7523(5) 0.079(3) Uani 1 1 d D U . . . C11A C 0.7817(6) 0.5975(6) 0.7560(5) 0.109(5) Uani 1 1 d D U . . . C12A C 0.8508(5) 0.0486(4) 0.6344(3) 0.0328(14) Uani 1 1 d . U . . . C13A C 0.9023(5) 0.1146(5) 0.6123(3) 0.0357(15) Uani 1 1 d . U . . . H13A H 0.962699 0.096812 0.602476 0.043 Uiso 1 1 calc R U . . . C14A C 0.8675(5) 0.2025(5) 0.6048(3) 0.0412(17) Uani 1 1 d . U . . . C15A C 0.8930(5) -0.0445(5) 0.6451(3) 0.0367(15) Uani 1 1 d . U . . . C16A C 0.9808(5) -0.0820(5) 0.6394(4) 0.048(2) Uani 1 1 d . U . . . H16A H 1.026721 -0.049740 0.626242 0.058 Uiso 1 1 calc R U . . . C17A C 0.9934(6) -0.1768(6) 0.6563(5) 0.061(3) Uani 1 1 d . U . . . H17A H 1.049145 -0.214976 0.655170 0.073 Uiso 1 1 calc R U . . . C18A C 0.9178(6) -0.2053(6) 0.6737(5) 0.066(3) Uani 1 1 d . U . . . H18A H 0.914267 -0.265960 0.685762 0.079 Uiso 1 1 calc R U . . . C19A C 0.9270(6) 0.2698(5) 0.5805(4) 0.0460(18) Uani 1 1 d . U . . . C20A C 0.9093(8) 0.3062(7) 0.5110(4) 0.062(3) Uani 1 1 d . U . . . C21A C 0.9352(10) 0.3940(7) 0.4855(5) 0.076(3) Uani 1 1 d . U . . . C22A C 0.9255(5) 0.4241(5) 0.4150(4) 0.093(4) Uani 1 1 d D U . . . C23A C 0.5094(5) 0.0502(5) 0.6847(3) 0.0391(16) Uani 1 1 d . U . . . C24A C 0.4312(6) 0.1129(6) 0.6663(5) 0.067(3) Uani 1 1 d . U . . . H24A H 0.375155 0.094447 0.670861 0.080 Uiso 1 1 calc R U . . . C25A C 0.4332(6) 0.1993(7) 0.6422(5) 0.064(3) Uani 1 1 d . U . . . C26A C 0.5027(5) -0.0415(5) 0.7106(3) 0.0371(15) Uani 1 1 d . U . . . C27A C 0.4263(5) -0.0796(5) 0.7243(3) 0.0391(16) Uani 1 1 d . U . . . H27A H 0.366167 -0.049384 0.718157 0.047 Uiso 1 1 calc R U . . . C28A C 0.4547(6) -0.1719(6) 0.7491(4) 0.0484(19) Uani 1 1 d . U . . . H28A H 0.414029 -0.210703 0.761507 0.058 Uiso 1 1 calc R U . . . C29A C 0.5440(6) -0.1989(6) 0.7533(4) 0.051(2) Uani 1 1 d . U . . . H29A H 0.572170 -0.258305 0.768376 0.061 Uiso 1 1 calc R U . . . C34A C 0.6003(5) 0.2035(7) 0.4957(4) 0.052(2) Uani 1 1 d . U . . . C35A C 0.6265(6) 0.0576(7) 0.5443(5) 0.057(2) Uani 1 1 d . U . . . H35A H 0.644446 0.013767 0.579439 0.068 Uiso 1 1 calc R U . . . C36A C 0.6019(7) 0.0304(8) 0.4920(6) 0.074(3) Uani 1 1 d . U . . . H36A H 0.603692 -0.030444 0.491774 0.089 Uiso 1 1 calc R U . . . C37A C 0.5755(7) 0.0926(10) 0.4418(5) 0.080(4) Uani 1 1 d . U . . . H37A H 0.557705 0.075128 0.406443 0.096 Uiso 1 1 calc R U . . . C38A C 0.5741(6) 0.1802(9) 0.4414(5) 0.068(3) Uani 1 1 d . U . . . C39A C 0.5499(8) 0.2523(8) 0.3892(6) 0.078(3) Uani 1 1 d . U . . . H39A H 0.529807 0.239233 0.352791 0.094 Uiso 1 1 calc R U . . . C40A C 0.5549(9) 0.3332(9) 0.3910(6) 0.085(3) Uani 1 1 d . U . . . H40A H 0.539478 0.377238 0.355639 0.102 Uiso 1 1 calc R U . . . C41A C 0.5827(7) 0.3591(9) 0.4442(5) 0.076(3) Uani 1 1 d . U . . . C42A C 0.5911(8) 0.4444(9) 0.4476(7) 0.088(4) Uani 1 1 d . U . . . H42A H 0.580138 0.489874 0.412698 0.106 Uiso 1 1 calc R U . . . C43A C 0.6142(9) 0.4628(8) 0.4990(7) 0.092(4) Uani 1 1 d . U . . . H43A H 0.619155 0.521561 0.501220 0.110 Uiso 1 1 calc R U . . . C44A C 0.6315(7) 0.3955(6) 0.5506(5) 0.066(3) Uani 1 1 d . U . . . H44A H 0.647680 0.410323 0.587354 0.079 Uiso 1 1 calc R U . . . C45A C 0.6032(5) 0.2927(6) 0.4976(4) 0.053(2) Uani 1 1 d . U . . . F1A' F 0.5765(7) 0.4420(6) 0.7977(4) 0.084(3) Uani 0.782(9) 1 d D U P A 1 F2A' F 0.5587(7) 0.4753(7) 0.7016(5) 0.089(3) Uani 0.782(9) 1 d D U P A 1 F3A' F 0.7565(6) 0.4188(5) 0.7967(4) 0.075(2) Uani 0.782(9) 1 d D U P A 1 F4A' F 0.7532(6) 0.4517(6) 0.7002(4) 0.075(2) Uani 0.782(9) 1 d D U P A 1 F1A F 0.5427(12) 0.445(2) 0.7774(11) 0.058(8) Uani 0.218(9) 1 d D U P A 2 F2A F 0.5901(16) 0.4743(15) 0.6894(6) 0.034(5) Uani 0.218(9) 1 d D U P A 2 F3A F 0.699(2) 0.4502(19) 0.8093(4) 0.075(2) Uani 0.218(9) 1 d D U P A 2 F4A F 0.7844(11) 0.4191(17) 0.7368(15) 0.075(2) Uani 0.218(9) 1 d D U P A 2 F5A F 0.6502(6) 0.6111(5) 0.7037(4) 0.114(3) Uani 1 1 d . U . . . F6A F 0.6486(6) 0.5777(6) 0.7990(4) 0.120(3) Uani 1 1 d . U . . . F7A F 0.8319(7) 0.5530(7) 0.8044(5) 0.133(3) Uani 1 1 d D U . . . F8A F 0.7615(6) 0.6829(5) 0.7590(5) 0.128(3) Uani 1 1 d D U . . . F9A F 0.8355(7) 0.5837(7) 0.7107(5) 0.130(3) Uani 1 1 d D U . . . F10A F 1.0144(3) 0.2338(3) 0.5899(3) 0.0632(14) Uani 1 1 d . U . . . F11A F 0.9105(4) 0.3392(3) 0.6082(2) 0.0535(12) Uani 1 1 d . U . . . F13A F 0.9513(5) 0.2427(4) 0.4822(3) 0.0807(19) Uani 1 1 d . U . . . F12A F 0.8184(5) 0.3145(5) 0.4959(3) 0.0821(18) Uani 1 1 d . U . . . F15F F 0.8777(6) 0.4572(4) 0.5057(3) 0.100(2) Uani 1 1 d . U . . . F14A F 1.0176(4) 0.3903(4) 0.5074(3) 0.0749(17) Uani 1 1 d . U . . . F15' F 0.9417(6) 0.5067(4) 0.4028(4) 0.104(3) Uani 0.799(8) 1 d D U P B 1 F16' F 0.9884(5) 0.3691(5) 0.3918(4) 0.095(3) Uani 0.799(8) 1 d D U P B 1 F17' F 0.8439(5) 0.4212(6) 0.3940(4) 0.100(3) Uani 0.799(8) 1 d D U P B 1 F15A F 0.8488(12) 0.4807(16) 0.4170(15) 0.104(3) Uani 0.201(8) 1 d D U P B 2 F16A F 0.9925(15) 0.4665(18) 0.3961(14) 0.095(3) Uani 0.201(8) 1 d D U P B 2 F17A F 0.917(2) 0.3627(15) 0.3831(13) 0.100(3) Uani 0.201(8) 1 d D U P B 2 Eu2 Eu 0.77979(2) 0.16037(2) 0.15638(2) 0.03601(11) Uani 1 1 d . U . . . S4 S 0.80397(15) -0.00650(15) 0.37068(11) 0.0526(5) Uani 1 1 d . U . . . S5 S 0.94970(14) -0.14903(14) 0.23472(11) 0.0517(5) Uani 1 1 d . U . . . O1B O 0.7661(3) 0.1241(3) 0.2622(2) 0.0381(11) Uani 1 1 d . U . . . O2B O 0.7383(4) 0.2924(3) 0.1936(2) 0.0418(12) Uani 1 1 d . U . . . O3B O 0.8939(3) 0.0376(3) 0.1916(2) 0.0389(11) Uani 1 1 d . U . . . O4B O 0.9169(3) 0.2096(3) 0.1577(2) 0.0403(11) Uani 1 1 d . U . . . O5B O 0.7085(3) 0.0381(4) 0.1623(3) 0.0467(13) Uani 1 1 d . U . . . O6B O 0.6315(4) 0.2107(4) 0.1177(3) 0.0531(14) Uani 1 1 d . U . . . N1B N 0.8310(4) 0.0946(4) 0.0628(3) 0.0435(15) Uani 1 1 d . U . . . N2B N 0.7859(5) 0.2721(5) 0.0573(3) 0.0481(16) Uani 1 1 d . U . . . C1B C 0.7702(5) 0.1616(5) 0.3065(3) 0.0351(15) Uani 1 1 d . U . . . C2B C 0.7589(5) 0.2540(5) 0.3004(3) 0.0419(17) Uani 1 1 d . U . . . H2BA H 0.761780 0.278170 0.335688 0.050 Uiso 1 1 calc R U . . . C3B C 0.7435(5) 0.3114(5) 0.2447(4) 0.0405(16) Uani 1 1 d . U . . . C4B C 0.7883(5) 0.1054(5) 0.3652(3) 0.0398(16) Uani 1 1 d . U . . . C5B C 0.8042(4) 0.1262(5) 0.4240(3) 0.0349(15) Uani 1 1 d . U . . . H5BA H 0.798884 0.184257 0.431855 0.042 Uiso 1 1 calc R U . . . C6B C 0.8285(6) 0.0486(7) 0.4670(4) 0.058(2) Uani 1 1 d . U . . . H6BA H 0.841930 0.048577 0.507927 0.069 Uiso 1 1 calc R U . . . C7B C 0.8312(6) -0.0268(7) 0.4455(4) 0.062(3) Uani 1 1 d . U . . . H7BA H 0.846569 -0.084355 0.469546 0.075 Uiso 1 1 calc R U . . . C12B C 0.9777(5) 0.0197(5) 0.2006(3) 0.0360(15) Uani 1 1 d . U . . . C13B C 1.0320(5) 0.0855(5) 0.1877(3) 0.0389(16) Uani 1 1 d . U . . . H13B H 1.094804 0.068100 0.193885 0.047 Uiso 1 1 calc R U . . . C14B C 0.9969(5) 0.1735(5) 0.1665(3) 0.0389(16) Uani 1 1 d . U . . . C15B C 1.0180(5) -0.0718(5) 0.2227(3) 0.0358(15) Uani 1 1 d . U . . . C16B C 1.1082(5) -0.1104(5) 0.2350(3) 0.0360(15) Uani 1 1 d . U . . . H16B H 1.156330 -0.079113 0.231486 0.043 Uiso 1 1 calc R U . . . C17B C 1.1165(5) -0.2041(5) 0.2538(3) 0.0443(18) Uani 1 1 d . U . . . H17B H 1.172046 -0.242715 0.264312 0.053 Uiso 1 1 calc R U . . . C18B C 1.0378(6) -0.2323(6) 0.2551(4) 0.052(2) Uani 1 1 d . U . . . H18B H 1.032502 -0.292665 0.266225 0.062 Uiso 1 1 calc R U . . . C23B C 0.6355(5) 0.0211(6) 0.1474(5) 0.058(3) Uani 1 1 d . U . . . C24B C 0.5623(6) 0.0858(7) 0.1204(5) 0.068(3) Uani 1 1 d . U . . . H24B H 0.509693 0.067511 0.109321 0.082 Uiso 1 1 calc R U . . . C25B C 0.5655(6) 0.1737(7) 0.1101(5) 0.060(2) Uani 1 1 d . U . . . S6' S 0.7082(13) -0.1384(10) 0.1908(11) 0.075(3) Uani 0.5 1 d . U P C 2 C26' C 0.6261(10) -0.0612(10) 0.1497(7) 0.036(2) Uani 0.5 1 d . U P C 2 C27' C 0.5541(12) -0.1022(11) 0.1388(8) 0.048(3) Uani 0.5 1 d . U P C 2 H27B H 0.498376 -0.070391 0.121189 0.058 Uiso 0.5 1 calc R U P C 2 C28' C 0.5728(14) -0.1925(14) 0.1562(10) 0.066(4) Uani 0.5 1 d . U P C 2 H28B H 0.533049 -0.229493 0.148516 0.079 Uiso 0.5 1 calc R U P C 2 C29' C 0.6521(13) -0.2241(14) 0.1849(10) 0.061(3) Uani 0.5 1 d . U P C 2 H29B H 0.674701 -0.284881 0.200045 0.073 Uiso 0.5 1 calc R U P C 2 S6 S 0.7163(13) -0.1574(10) 0.2098(11) 0.075(3) Uani 0.5 1 d . U P C 1 C26B C 0.6234(10) -0.0787(10) 0.1773(7) 0.036(2) Uani 0.5 1 d . U P C 1 C27B C 0.5477(12) -0.1175(11) 0.1778(8) 0.048(3) Uani 0.5 1 d . U P C 1 H27C H 0.490107 -0.086836 0.162976 0.058 Uiso 0.5 1 calc R U P C 1 C28B C 0.5684(14) -0.2067(14) 0.2027(10) 0.066(4) Uani 0.5 1 d . U P C 1 H28C H 0.525667 -0.244306 0.204547 0.079 Uiso 0.5 1 calc R U P C 1 C29B C 0.6526(13) -0.2370(14) 0.2242(10) 0.061(3) Uani 0.5 1 d . U P C 1 H29C H 0.673924 -0.295762 0.244886 0.073 Uiso 0.5 1 calc R U P C 1 C34B C 0.8445(5) 0.1497(6) 0.0098(3) 0.0436(17) Uani 1 1 d . U . . . C35B C 0.8502(5) 0.0075(6) 0.0651(4) 0.0480(19) Uani 1 1 d . U . . . H35B H 0.841355 -0.031180 0.101598 0.058 Uiso 1 1 calc R U . . . C36B C 0.8828(5) -0.0288(6) 0.0157(4) 0.053(2) Uani 1 1 d . U . . . H36B H 0.894652 -0.091159 0.018809 0.064 Uiso 1 1 calc R U . . . C37B C 0.8976(6) 0.0244(7) -0.0363(4) 0.056(2) Uani 1 1 d . U . . . H37B H 0.920144 -0.000322 -0.069751 0.067 Uiso 1 1 calc R U . . . C38B C 0.8794(5) 0.1166(7) -0.0408(4) 0.052(2) Uani 1 1 d . U . . . C39B C 0.8942(7) 0.1784(7) -0.0934(4) 0.061(2) Uani 1 1 d . U . . . H39B H 0.920463 0.157254 -0.127267 0.073 Uiso 1 1 calc R U . . . C40B C 0.8718(7) 0.2657(8) -0.0960(4) 0.066(3) Uani 1 1 d . U . . . H40B H 0.881185 0.304989 -0.132014 0.080 Uiso 1 1 calc R U . . . C41B C 0.8342(7) 0.3009(7) -0.0462(4) 0.059(2) Uani 1 1 d . U . . . C42B C 0.8089(8) 0.3917(7) -0.0471(4) 0.069(3) Uani 1 1 d . U . . . H42B H 0.816575 0.433014 -0.082609 0.082 Uiso 1 1 calc R U . . . C43B C 0.7731(9) 0.4216(7) 0.0027(5) 0.077(3) Uani 1 1 d . U . . . H43B H 0.756103 0.483019 0.002596 0.093 Uiso 1 1 calc R U . . . C44B C 0.7626(7) 0.3575(6) 0.0543(4) 0.058(2) Uani 1 1 d . U . . . H44B H 0.737233 0.377559 0.088758 0.069 Uiso 1 1 calc R U . . . C45B C 0.8213(5) 0.2425(5) 0.0076(3) 0.0444(18) Uani 1 1 d . U . . . F1B F 0.6747(4) 0.4568(4) 0.2028(3) 0.0763(17) Uani 1 1 d . U . . . F2B F 0.7182(5) 0.4299(4) 0.2983(3) 0.0817(19) Uani 1 1 d . U . . . F3B F 0.8926(4) 0.3949(3) 0.2651(3) 0.0670(15) Uani 1 1 d . U . . . F4B F 0.8516(4) 0.4180(4) 0.1716(3) 0.0733(16) Uani 1 1 d . U . . . F5B F 0.7974(7) 0.5653(5) 0.2676(4) 0.123(3) Uani 1 1 d . U . . . F6B F 0.7802(6) 0.5835(5) 0.1710(4) 0.114(3) Uani 1 1 d . U . . . F9B F 0.9670(6) 0.5299(5) 0.1675(4) 0.112(3) Uani 1 1 d . U . . . F8B F 0.9725(7) 0.5365(5) 0.2598(4) 0.120(3) Uani 1 1 d . U . . . F7B F 0.9138(8) 0.6509(5) 0.1959(4) 0.134(3) Uani 1 1 d . U . . . C8B C 0.7391(7) 0.4102(6) 0.2438(4) 0.057(2) Uani 1 1 d . U . . . C9B C 0.8293(7) 0.4402(6) 0.2252(4) 0.055(2) Uani 1 1 d . U . . . C10B C 0.8328(10) 0.5373(7) 0.2197(6) 0.085(4) Uani 1 1 d . U . . . F10B F 1.1483(4) 0.1975(4) 0.1616(3) 0.085(2) Uani 1 1 d . U . . . F11B F 1.0440(4) 0.3040(4) 0.1776(3) 0.0753(17) Uani 1 1 d . U . . . F12B F 0.9792(4) 0.3386(5) 0.0688(3) 0.088(2) Uani 1 1 d . U . . . F13B F 1.0351(5) 0.2065(4) 0.0469(2) 0.0715(17) Uani 1 1 d . U . . . F14B F 1.1957(7) 0.2385(6) 0.0451(5) 0.135(3) Uani 1 1 d . U . . . F15B F 1.1502(7) 0.3633(5) 0.0833(4) 0.120(3) Uani 1 1 d . U . . . F16B F 1.0548(8) 0.4330(8) -0.0195(5) 0.153(4) Uani 1 1 d . U . . . F17B F 1.0797(8) 0.3134(7) -0.0499(5) 0.146(3) Uani 1 1 d . U . . . F18B F 1.1849(8) 0.3824(7) -0.0405(5) 0.143(4) Uani 1 1 d . U . . . C19B C 1.0621(6) 0.2371(6) 0.1481(5) 0.058(2) Uani 1 1 d . U . . . C20B C 1.0540(8) 0.2718(7) 0.0753(6) 0.080(3) Uani 1 1 d . U . . . C21B C 1.1314(10) 0.3094(9) 0.0468(7) 0.093(4) Uani 1 1 d . U . . . C22B C 1.1208(13) 0.3614(13) -0.0160(8) 0.114(4) Uani 1 1 d . U . . . C30A C 0.3444(7) 0.2556(8) 0.6107(5) 0.091(4) Uani 1 1 d D U . . . C31A C 0.3384(6) 0.2614(6) 0.5428(5) 0.072(3) Uani 1 1 d D U . . . C32A C 0.2501(7) 0.3067(10) 0.5109(6) 0.102(4) Uani 1 1 d D U . . . C33A C 0.2487(16) 0.3350(16) 0.4427(6) 0.147(4) Uani 1 1 d D U . . . C31B C 0.4627(9) 0.2930(8) 0.0224(4) 0.081(5) Uani 0.575(5) 1 d D U P D 1 C32B C 0.5277(7) 0.3518(8) -0.0047(5) 0.116(8) Uani 0.575(5) 1 d D U P D 1 F23B F 0.5496(10) 0.3975(9) 0.0357(6) 0.112(4) Uani 0.575(5) 1 d D U P D 1 F24B F 0.6049(8) 0.2989(8) -0.0121(5) 0.085(3) Uani 0.575(5) 1 d D U P D 1 C33B C 0.5009(9) 0.4168(8) -0.0636(5) 0.116(8) Uani 0.575(5) 1 d D U P D 1 F21B F 0.3848(10) 0.3491(11) 0.0089(8) 0.114(4) Uani 0.575(5) 1 d D U P D 1 F22B F 0.4650(11) 0.2285(10) -0.0091(7) 0.101(4) Uani 0.575(5) 1 d D U P D 1 F25B F 0.4324(10) 0.4826(11) -0.0605(9) 0.157(5) Uani 0.575(5) 1 d D U P D 1 F26B F 0.5710(9) 0.4525(11) -0.0850(8) 0.140(5) Uani 0.575(5) 1 d D U P D 1 F27B F 0.4763(10) 0.3686(9) -0.1014(7) 0.113(4) Uani 0.575(5) 1 d D U P D 1 C30B C 0.4781(7) 0.2413(7) 0.0868(4) 0.066(3) Uani 1 1 d D U . . . F19B F 0.4046(4) 0.2036(4) 0.1004(3) 0.0797(17) Uani 1 1 d . U . . . F20B F 0.4689(4) 0.3087(4) 0.1155(3) 0.0732(16) Uani 1 1 d . U . . . F19A F 0.3413(5) 0.3394(5) 0.6230(4) 0.094(2) Uani 1 1 d . U . . . F21A F 0.3980(4) 0.3150(5) 0.5168(3) 0.0852(19) Uani 1 1 d . U . . . F20A F 0.3727(5) 0.1832(4) 0.5293(3) 0.095(2) Uani 1 1 d . U . . . F18A F 0.2730(5) 0.2201(5) 0.6345(4) 0.109(2) Uani 1 1 d . U . . . F22A F 0.2145(7) 0.3683(7) 0.5401(5) 0.131(3) Uani 1 1 d . U . . . F23A F 0.1968(8) 0.2417(8) 0.5221(6) 0.162(4) Uani 1 1 d . U . . . F26A F 0.1670(8) 0.3579(8) 0.4190(5) 0.158(4) Uani 1 1 d . U . . . F25A F 0.2971(8) 0.2646(8) 0.4199(6) 0.160(4) Uani 1 1 d . U . . . C11B C 0.9219(10) 0.5646(9) 0.2097(7) 0.086(3) Uani 1 1 d . U . . . F24A F 0.2859(9) 0.3997(9) 0.4283(6) 0.181(4) Uani 1 1 d . U . . . F21X F 0.4770(15) 0.1790(13) 0.0002(10) 0.114(4) Uani 0.425(5) 1 d D U P D 2 F22X F 0.5571(13) 0.2830(14) 0.0046(10) 0.101(4) Uani 0.425(5) 1 d D U P D 2 C31X C 0.4805(12) 0.2546(11) 0.0185(4) 0.081(5) Uani 0.425(5) 1 d D U P D 2 C32X C 0.4146(11) 0.3373(12) -0.0094(6) 0.116(8) Uani 0.425(5) 1 d D U P D 2 F23X F 0.4381(14) 0.4113(12) 0.0015(9) 0.112(4) Uani 0.425(5) 1 d D U P D 2 F24X F 0.3421(11) 0.3488(11) 0.0241(6) 0.085(3) Uani 0.425(5) 1 d D U P D 2 C33X C 0.3907(11) 0.3487(11) -0.0759(6) 0.116(8) Uani 0.425(5) 1 d D U P D 2 F25X F 0.3463(14) 0.4315(11) -0.0942(12) 0.157(5) Uani 0.425(5) 1 d D U P D 2 F26X F 0.3388(13) 0.2899(12) -0.0805(11) 0.140(5) Uani 0.425(5) 1 d D U P D 2 F27X F 0.4650(10) 0.3329(13) -0.1070(10) 0.113(4) Uani 0.425(5) 1 d D U P D 2 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 Eu1 0.03220(19) 0.02960(18) 0.0509(2) -0.00622(15) -0.00621(15) -0.00532(14) N1A 0.031(3) 0.050(4) 0.060(4) -0.018(3) 0.000(3) -0.009(3) N2A 0.039(4) 0.050(4) 0.052(4) -0.001(3) -0.011(3) -0.004(3) O1A 0.043(3) 0.032(3) 0.053(3) -0.010(2) -0.002(2) 0.000(2) O2A 0.060(4) 0.028(3) 0.067(4) -0.008(3) -0.017(3) 0.000(2) O3A 0.027(2) 0.034(3) 0.058(3) -0.005(2) 0.002(2) -0.005(2) O4A 0.033(3) 0.033(3) 0.059(3) -0.002(2) -0.011(2) -0.005(2) O5A 0.030(3) 0.033(3) 0.069(4) -0.008(2) 0.003(2) -0.004(2) O6A 0.033(3) 0.038(3) 0.069(4) -0.009(3) -0.001(3) -0.002(2) S1 0.0592(13) 0.0457(12) 0.0621(14) -0.0047(10) 0.0057(11) -0.0089(10) S2 0.0389(11) 0.0375(11) 0.106(2) -0.0103(11) 0.0198(12) -0.0101(8) S3 0.0387(10) 0.0450(11) 0.0773(16) -0.0079(10) 0.0072(10) -0.0090(9) C1A 0.039(4) 0.038(4) 0.054(5) -0.011(3) 0.004(3) -0.008(3) C2A 0.049(5) 0.043(4) 0.069(6) -0.021(4) 0.015(4) -0.016(4) C3A 0.040(4) 0.034(4) 0.069(6) -0.013(4) 0.000(4) -0.007(3) C4A 0.039(4) 0.045(4) 0.055(5) -0.008(4) 0.002(4) -0.010(3) C5A 0.029(3) 0.046(4) 0.049(4) -0.009(3) -0.004(3) -0.010(3) C6A 0.047(5) 0.082(7) 0.052(5) -0.010(5) -0.003(4) -0.014(5) C7A 0.046(5) 0.057(5) 0.068(6) 0.012(5) -0.004(4) -0.012(4) C8A 0.087(8) 0.042(5) 0.080(7) -0.022(5) 0.006(6) -0.017(5) C9A 0.071(6) 0.048(5) 0.062(6) -0.008(4) -0.011(5) 0.000(4) C10A 0.107(9) 0.058(6) 0.069(7) -0.004(5) 0.004(7) -0.013(6) C11A 0.107(11) 0.074(9) 0.165(16) -0.031(10) 0.003(11) -0.056(8) C12A 0.036(4) 0.031(3) 0.032(3) -0.005(3) 0.000(3) -0.008(3) C13A 0.035(4) 0.040(4) 0.033(4) -0.004(3) 0.004(3) -0.013(3) C14A 0.048(4) 0.042(4) 0.033(4) 0.005(3) -0.005(3) -0.020(3) C15A 0.034(4) 0.036(4) 0.041(4) -0.005(3) 0.004(3) -0.011(3) C16A 0.039(4) 0.030(4) 0.075(6) -0.010(4) 0.014(4) -0.004(3) C17A 0.040(4) 0.036(4) 0.104(8) -0.014(5) 0.020(5) -0.003(3) C18A 0.044(5) 0.035(4) 0.118(9) -0.011(5) 0.023(5) -0.008(4) C19A 0.049(5) 0.040(4) 0.049(5) -0.001(3) -0.002(4) -0.016(3) C20A 0.093(8) 0.059(6) 0.040(5) -0.009(4) 0.014(5) -0.032(5) C21A 0.117(10) 0.062(6) 0.059(6) -0.018(5) 0.010(6) -0.035(7) C22A 0.096(5) 0.091(4) 0.090(5) -0.011(3) 0.006(3) -0.018(3) C23A 0.036(4) 0.043(4) 0.039(4) -0.009(3) 0.000(3) -0.007(3) C24A 0.031(4) 0.055(5) 0.102(8) 0.012(5) 0.000(5) -0.008(4) C25A 0.037(4) 0.065(6) 0.085(7) 0.000(5) 0.002(4) -0.011(4) C26A 0.034(4) 0.036(4) 0.040(4) -0.005(3) 0.005(3) -0.006(3) C27A 0.036(4) 0.047(4) 0.037(4) -0.005(3) 0.008(3) -0.019(3) C28A 0.047(4) 0.050(5) 0.052(5) -0.008(4) 0.008(4) -0.019(4) C29A 0.051(5) 0.042(4) 0.058(5) -0.009(4) 0.009(4) -0.008(4) C34A 0.026(4) 0.078(6) 0.055(5) -0.019(5) 0.005(3) -0.008(4) C35A 0.044(5) 0.065(6) 0.071(6) -0.029(5) 0.010(4) -0.018(4) C36A 0.054(6) 0.089(8) 0.101(9) -0.060(7) 0.022(6) -0.029(5) C37A 0.057(6) 0.138(12) 0.063(7) -0.052(8) 0.011(5) -0.027(7) C38A 0.037(5) 0.109(9) 0.065(6) -0.034(6) 0.007(4) -0.012(5) C39A 0.074(4) 0.085(4) 0.073(4) -0.016(3) 0.001(3) -0.010(3) C40A 0.085(3) 0.086(3) 0.085(3) -0.0160(12) 0.0028(10) -0.0149(12) C41A 0.048(5) 0.103(9) 0.058(6) 0.003(6) -0.001(5) 0.013(6) C42A 0.075(8) 0.078(8) 0.086(9) 0.030(7) 0.001(7) 0.004(6) C43A 0.100(10) 0.057(7) 0.103(10) 0.018(7) -0.002(8) -0.006(6) C44A 0.063(6) 0.042(5) 0.084(7) 0.007(5) -0.007(5) -0.010(4) C45A 0.028(4) 0.066(6) 0.056(5) -0.001(4) 0.002(3) 0.000(4) F1A' 0.089(5) 0.061(4) 0.107(5) -0.033(4) 0.026(4) -0.012(4) F2A' 0.081(5) 0.063(4) 0.119(6) -0.020(4) -0.014(4) 0.006(4) F3A' 0.074(4) 0.064(3) 0.084(4) -0.011(3) -0.021(3) -0.010(3) F4A' 0.075(4) 0.075(4) 0.078(4) -0.020(3) 0.020(3) -0.019(3) F1A 0.058(9) 0.049(9) 0.064(9) -0.014(6) -0.009(6) 0.000(6) F2A 0.033(7) 0.027(7) 0.044(7) -0.010(5) -0.009(5) -0.004(5) F3A 0.074(4) 0.064(3) 0.084(4) -0.011(3) -0.021(3) -0.010(3) F4A 0.075(4) 0.075(4) 0.078(4) -0.020(3) 0.020(3) -0.019(3) F5A 0.121(5) 0.086(4) 0.126(5) -0.005(4) -0.028(4) -0.011(4) F6A 0.133(5) 0.098(4) 0.138(5) -0.039(4) 0.042(4) -0.028(4) F7A 0.132(5) 0.126(5) 0.147(5) -0.015(4) -0.024(4) -0.046(4) F8A 0.130(5) 0.097(4) 0.161(6) -0.028(4) 0.001(4) -0.033(4) F9A 0.131(5) 0.126(5) 0.144(5) -0.021(4) 0.021(4) -0.054(4) F10A 0.049(3) 0.057(3) 0.083(4) 0.000(3) 0.005(3) -0.025(2) F11A 0.070(3) 0.044(3) 0.051(3) -0.005(2) 0.003(2) -0.029(2) F13A 0.134(6) 0.050(3) 0.063(4) -0.018(3) 0.028(4) -0.024(3) F12A 0.087(5) 0.091(5) 0.067(4) -0.001(3) -0.008(3) -0.027(4) F15F 0.150(6) 0.062(4) 0.079(4) -0.014(3) -0.006(4) 0.004(4) F14A 0.087(4) 0.078(4) 0.071(4) -0.018(3) 0.013(3) -0.042(3) F15' 0.137(6) 0.074(5) 0.100(5) -0.022(4) 0.003(5) -0.014(4) F16' 0.133(6) 0.083(5) 0.072(4) -0.015(4) 0.024(4) -0.026(4) F17' 0.110(4) 0.106(4) 0.085(4) -0.011(3) -0.005(3) -0.031(3) F15A 0.137(6) 0.074(5) 0.100(5) -0.022(4) 0.003(5) -0.014(4) F16A 0.133(6) 0.083(5) 0.072(4) -0.015(4) 0.024(4) -0.026(4) F17A 0.110(4) 0.106(4) 0.085(4) -0.011(3) -0.005(3) -0.031(3) Eu2 0.03349(19) 0.0381(2) 0.0379(2) -0.01324(15) 0.00178(14) -0.00430(14) S4 0.0534(12) 0.0480(11) 0.0564(13) -0.0040(10) -0.0017(10) -0.0158(9) S5 0.0449(11) 0.0442(11) 0.0645(14) -0.0039(10) -0.0038(10) -0.0118(9) O1B 0.041(3) 0.037(3) 0.039(3) -0.013(2) 0.003(2) -0.010(2) O2B 0.049(3) 0.037(3) 0.039(3) -0.012(2) 0.004(2) -0.001(2) O3B 0.032(3) 0.039(3) 0.048(3) -0.013(2) 0.001(2) -0.007(2) O4B 0.038(3) 0.040(3) 0.043(3) -0.007(2) 0.002(2) -0.007(2) O5B 0.029(3) 0.050(3) 0.068(4) -0.027(3) 0.005(2) -0.009(2) O6B 0.042(3) 0.058(4) 0.061(4) -0.018(3) -0.003(3) -0.006(3) N1B 0.036(3) 0.050(4) 0.046(4) -0.020(3) -0.001(3) -0.002(3) N2B 0.058(4) 0.051(4) 0.034(3) -0.011(3) -0.001(3) -0.003(3) C1B 0.030(3) 0.040(4) 0.041(4) -0.015(3) 0.007(3) -0.014(3) C2B 0.052(4) 0.043(4) 0.035(4) -0.013(3) 0.005(3) -0.014(3) C3B 0.042(4) 0.039(4) 0.043(4) -0.017(3) 0.006(3) -0.007(3) C4B 0.033(4) 0.050(4) 0.041(4) -0.013(3) 0.005(3) -0.018(3) C5B 0.025(3) 0.043(4) 0.041(4) -0.016(3) 0.011(3) -0.010(3) C6B 0.049(5) 0.084(7) 0.044(5) -0.011(5) 0.003(4) -0.025(5) C7B 0.055(5) 0.066(6) 0.060(6) 0.014(5) -0.002(4) -0.025(5) C12B 0.038(4) 0.044(4) 0.029(3) -0.014(3) 0.004(3) -0.007(3) C13B 0.030(3) 0.042(4) 0.045(4) -0.007(3) 0.004(3) -0.009(3) C14B 0.040(4) 0.043(4) 0.036(4) -0.010(3) 0.003(3) -0.010(3) C15B 0.038(4) 0.038(4) 0.033(4) -0.009(3) 0.001(3) -0.009(3) C16B 0.040(4) 0.041(4) 0.027(3) -0.011(3) -0.003(3) -0.001(3) C17B 0.046(4) 0.046(4) 0.039(4) -0.008(3) -0.005(3) -0.002(3) C18B 0.060(5) 0.046(5) 0.049(5) -0.005(4) -0.006(4) -0.012(4) C23B 0.033(4) 0.062(5) 0.092(7) -0.051(5) -0.001(4) -0.003(4) C24B 0.037(4) 0.074(7) 0.104(8) -0.051(6) -0.014(5) -0.004(4) C25B 0.041(5) 0.063(6) 0.077(7) -0.024(5) -0.017(4) 0.004(4) S6' 0.035(3) 0.030(6) 0.154(13) -0.005(5) -0.014(5) 0.001(4) C26' 0.036(2) 0.036(2) 0.036(2) -0.0071(9) 0.0011(7) -0.0066(8) C27' 0.048(3) 0.048(3) 0.049(3) -0.0095(9) 0.0013(7) -0.0089(9) C28' 0.066(4) 0.066(4) 0.066(4) -0.0129(10) 0.0017(7) -0.0123(10) C29' 0.061(3) 0.060(3) 0.061(3) -0.0118(10) 0.0018(7) -0.0112(9) S6 0.035(3) 0.030(6) 0.154(13) -0.005(5) -0.014(5) 0.001(4) C26B 0.036(2) 0.036(2) 0.036(2) -0.0071(9) 0.0011(7) -0.0066(8) C27B 0.048(3) 0.048(3) 0.049(3) -0.0095(9) 0.0013(7) -0.0089(9) C28B 0.066(4) 0.066(4) 0.066(4) -0.0129(10) 0.0017(7) -0.0123(10) C29B 0.061(3) 0.060(3) 0.061(3) -0.0118(10) 0.0018(7) -0.0112(9) C34B 0.040(4) 0.057(5) 0.037(4) -0.019(4) 0.000(3) -0.008(3) C35B 0.044(4) 0.050(5) 0.056(5) -0.027(4) -0.004(4) -0.007(4) C36B 0.040(4) 0.065(6) 0.064(6) -0.038(5) 0.005(4) -0.009(4) C37B 0.044(4) 0.083(7) 0.053(5) -0.046(5) 0.003(4) -0.008(4) C38B 0.040(4) 0.075(6) 0.049(5) -0.029(4) -0.002(4) -0.008(4) C39B 0.060(6) 0.084(7) 0.040(5) -0.020(5) 0.001(4) -0.005(5) C40B 0.072(6) 0.087(8) 0.034(5) -0.005(5) -0.001(4) -0.004(6) C41B 0.062(6) 0.072(6) 0.040(5) -0.007(4) -0.001(4) -0.005(5) C42B 0.092(8) 0.062(6) 0.042(5) 0.003(4) 0.009(5) -0.003(5) C43B 0.115(9) 0.050(6) 0.051(6) 0.003(4) -0.004(6) 0.012(6) C44B 0.077(6) 0.047(5) 0.042(5) -0.005(4) 0.002(4) 0.000(4) C45B 0.048(4) 0.049(4) 0.034(4) -0.011(3) -0.002(3) -0.002(4) F1B 0.080(4) 0.047(3) 0.094(5) -0.018(3) 0.002(3) 0.012(3) F2B 0.128(6) 0.051(3) 0.069(4) -0.031(3) 0.026(4) -0.005(3) F3B 0.068(3) 0.049(3) 0.080(4) 0.003(3) -0.013(3) -0.016(3) F4B 0.089(4) 0.075(4) 0.067(4) -0.026(3) 0.018(3) -0.030(3) F5B 0.194(9) 0.059(4) 0.126(7) -0.041(4) 0.041(6) -0.024(5) F6B 0.138(7) 0.057(4) 0.129(7) 0.016(4) -0.032(5) -0.006(4) F9B 0.129(7) 0.102(6) 0.121(6) -0.021(5) 0.027(5) -0.063(5) F8B 0.162(8) 0.094(5) 0.112(6) 0.004(5) -0.038(6) -0.064(6) F7B 0.207(10) 0.067(5) 0.131(7) 0.000(5) -0.009(7) -0.053(6) C8B 0.074(6) 0.044(5) 0.048(5) -0.011(4) 0.002(4) 0.002(4) C9B 0.077(6) 0.049(5) 0.038(4) -0.007(4) -0.003(4) -0.006(4) C10B 0.131(11) 0.053(6) 0.068(7) -0.016(5) -0.010(7) -0.002(7) F10B 0.044(3) 0.066(4) 0.130(6) 0.027(4) -0.012(3) -0.024(3) F11B 0.074(4) 0.052(3) 0.107(5) -0.016(3) -0.014(3) -0.028(3) F12B 0.068(4) 0.089(5) 0.085(4) 0.033(4) -0.001(3) -0.008(3) F13B 0.114(5) 0.057(3) 0.059(3) -0.027(3) 0.027(3) -0.042(3) F14B 0.140(8) 0.113(7) 0.137(8) -0.040(6) 0.025(6) 0.033(6) F15B 0.193(9) 0.079(5) 0.107(6) -0.017(4) -0.028(6) -0.070(6) F16B 0.153(5) 0.142(5) 0.139(6) 0.000(5) 0.024(5) 0.004(4) F17B 0.160(6) 0.153(6) 0.126(5) 0.008(4) 0.009(4) -0.073(5) F18B 0.175(10) 0.139(8) 0.129(8) -0.027(6) 0.052(7) -0.065(8) C19B 0.049(5) 0.040(4) 0.080(7) 0.008(4) -0.003(4) -0.014(4) C20B 0.083(8) 0.055(6) 0.098(9) 0.004(6) -0.005(7) -0.020(6) C21B 0.107(10) 0.070(8) 0.094(9) -0.003(7) 0.034(8) -0.010(7) C22B 0.119(5) 0.117(4) 0.108(5) -0.021(3) 0.007(3) -0.026(3) C30A 0.049(6) 0.068(7) 0.137(12) 0.026(7) 0.006(7) -0.013(5) C31A 0.065(6) 0.042(5) 0.098(9) 0.003(5) -0.013(6) 0.004(4) C32A 0.102(4) 0.102(4) 0.103(4) -0.0198(13) 0.0028(10) -0.0192(13) C33A 0.145(4) 0.150(5) 0.144(5) -0.028(3) 0.003(3) -0.023(3) C31B 0.081(11) 0.084(15) 0.069(9) -0.027(10) 0.006(8) 0.021(9) C32B 0.127(17) 0.133(18) 0.102(16) -0.063(14) 0.060(13) -0.020(12) F23B 0.129(9) 0.101(8) 0.101(8) -0.013(7) 0.027(7) -0.015(7) F24B 0.082(6) 0.089(7) 0.059(5) -0.003(5) -0.021(5) 0.036(5) C33B 0.16(2) 0.083(13) 0.103(15) -0.025(11) 0.059(15) -0.020(14) F21B 0.114(4) 0.114(4) 0.114(4) -0.0212(16) 0.0023(14) -0.0204(16) F22B 0.101(4) 0.102(4) 0.100(4) -0.0197(16) 0.0025(14) -0.0182(16) F25B 0.156(6) 0.156(6) 0.155(6) -0.027(2) 0.006(2) -0.026(2) F26B 0.139(5) 0.140(5) 0.138(5) -0.025(2) 0.005(2) -0.025(2) F27B 0.113(4) 0.114(4) 0.111(4) -0.021(2) 0.002(2) -0.020(2) C30B 0.065(3) 0.067(3) 0.067(4) -0.011(3) 0.000(3) -0.016(3) F19B 0.052(3) 0.083(4) 0.097(4) -0.006(3) -0.007(3) -0.007(3) F20B 0.067(3) 0.065(3) 0.075(3) 0.006(3) 0.002(3) 0.002(3) F19A 0.072(3) 0.092(4) 0.108(4) -0.023(3) -0.006(3) 0.018(3) F21A 0.061(3) 0.088(4) 0.099(4) 0.008(3) 0.007(3) -0.021(3) F20A 0.121(4) 0.065(3) 0.092(4) -0.025(3) -0.008(3) 0.012(3) F18A 0.081(3) 0.107(4) 0.124(4) 0.007(3) 0.016(3) -0.010(3) F22A 0.122(4) 0.130(4) 0.142(4) -0.041(3) 0.011(3) -0.007(3) F23A 0.154(5) 0.159(5) 0.174(5) -0.024(4) 0.002(4) -0.043(4) F26A 0.149(4) 0.166(5) 0.155(5) -0.023(4) -0.004(3) -0.026(4) F25A 0.166(5) 0.160(5) 0.155(5) -0.037(4) -0.003(4) -0.025(4) C11B 0.088(4) 0.085(4) 0.086(4) -0.017(2) 0.003(2) -0.019(2) F24A 0.181(7) 0.175(6) 0.189(7) -0.022(5) -0.009(5) -0.054(5) F21X 0.114(4) 0.114(4) 0.114(4) -0.0212(16) 0.0023(14) -0.0204(16) F22X 0.101(4) 0.102(4) 0.100(4) -0.0197(16) 0.0025(14) -0.0182(16) C31X 0.081(11) 0.084(15) 0.069(9) -0.027(10) 0.006(8) 0.021(9) C32X 0.127(17) 0.133(18) 0.102(16) -0.063(14) 0.060(13) -0.020(12) F23X 0.129(9) 0.101(8) 0.101(8) -0.013(7) 0.027(7) -0.015(7) F24X 0.082(6) 0.089(7) 0.059(5) -0.003(5) -0.021(5) 0.036(5) C33X 0.16(2) 0.083(13) 0.103(15) -0.025(11) 0.059(15) -0.020(14) F25X 0.156(6) 0.156(6) 0.155(6) -0.027(2) 0.006(2) -0.026(2) F26X 0.139(5) 0.140(5) 0.138(5) -0.025(2) 0.005(2) -0.025(2) F27X 0.113(4) 0.114(4) 0.111(4) -0.021(2) 0.002(2) -0.020(2) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' 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' 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 O4A Eu1 O5A 146.14(17) . . ? O4A Eu1 O2A 79.0(2) . . ? O5A Eu1 O2A 126.3(2) . . ? O4A Eu1 O3A 70.94(17) . . ? O5A Eu1 O3A 75.21(17) . . ? O2A Eu1 O3A 133.77(19) . . ? O4A Eu1 O6A 140.76(18) . . ? O5A Eu1 O6A 71.42(18) . . ? O2A Eu1 O6A 80.8(2) . . ? O3A Eu1 O6A 142.74(18) . . ? O4A Eu1 O1A 100.44(19) . . ? O5A Eu1 O1A 72.78(19) . . ? O2A Eu1 O1A 70.88(19) . . ? O3A Eu1 O1A 80.82(18) . . ? O6A Eu1 O1A 104.2(2) . . ? O4A Eu1 N1A 96.2(2) . . ? O5A Eu1 N1A 76.6(2) . . ? O2A Eu1 N1A 142.4(2) . . ? O3A Eu1 N1A 76.5(2) . . ? O6A Eu1 N1A 80.1(2) . . ? O1A Eu1 N1A 145.6(2) . . ? O4A Eu1 N2A 70.26(19) . . ? O5A Eu1 N2A 130.4(2) . . ? O2A Eu1 N2A 79.8(2) . . ? O3A Eu1 N2A 119.5(2) . . ? O6A Eu1 N2A 73.2(2) . . ? O1A Eu1 N2A 150.5(2) . . ? N1A Eu1 N2A 63.8(2) . . ? C35A N1A C34A 117.9(8) . . ? C35A N1A Eu1 122.7(6) . . ? C34A N1A Eu1 119.1(5) . . ? C44A N2A C45A 118.2(8) . . ? C44A N2A Eu1 122.4(7) . . ? C45A N2A Eu1 119.3(6) . . ? C1A O1A Eu1 138.1(5) . . ? C3A O2A Eu1 134.8(5) . . ? C12A O3A Eu1 139.6(4) . . ? C14A O4A Eu1 135.5(5) . . ? C23A O5A Eu1 138.9(5) . . ? C25A O6A Eu1 134.2(6) . . ? C7A S1 C4A 91.8(5) . . ? C18A S2 C15A 91.8(4) . . ? C29A S3 C26A 91.7(4) . . ? O1A C1A C2A 122.8(8) . . ? O1A C1A C4A 117.2(7) . . ? C2A C1A C4A 119.9(8) . . ? C3A C2A C1A 122.0(8) . . ? C3A C2A H2AA 119.0 . . ? C1A C2A H2AA 119.0 . . ? O2A C3A C2A 128.9(8) . . ? O2A C3A C8A 113.6(7) . . ? C2A C3A C8A 117.5(8) . . ? C5A C4A C1A 130.0(7) . . ? C5A C4A S1 111.5(6) . . ? C1A C4A S1 118.2(6) . . ? C6A C5A C4A 110.3(8) . . ? C6A C5A H5AA 124.8 . . ? C4A C5A H5AA 124.8 . . ? C7A C6A C5A 113.4(9) . . ? C7A C6A H6AA 123.3 . . ? C5A C6A H6AA 123.3 . . ? C6A C7A S1 113.0(7) . . ? C6A C7A H7AA 123.5 . . ? S1 C7A H7AA 123.5 . . ? F2A' C8A F1A' 106.0(9) . . ? F1A C8A F2A 103.3(17) . . ? F2A' C8A C9A 116.1(8) . . ? F1A C8A C9A 129.8(14) . . ? F1A' C8A C9A 104.8(7) . . ? F2A C8A C9A 97.6(11) . . ? F2A' C8A C3A 109.7(8) . . ? F1A C8A C3A 107.4(14) . . ? F1A' C8A C3A 110.0(7) . . ? F2A C8A C3A 105.7(12) . . ? C9A C8A C3A 110.0(6) . . ? F3A' C9A F4A' 105.7(7) . . ? F4A C9A F3A 107.3(19) . . ? F4A C9A C10A 120.3(14) . . ? F3A' C9A C10A 106.7(7) . . ? F4A' C9A C10A 107.5(7) . . ? F3A C9A C10A 85.6(14) . . ? F4A C9A C8A 123.6(14) . . ? F3A' C9A C8A 111.8(6) . . ? F4A' C9A C8A 109.9(6) . . ? F3A C9A C8A 88.0(13) . . ? C10A C9A C8A 114.7(6) . . ? F6A C10A F5A 107.9(9) . . ? F6A C10A C9A 109.7(8) . . ? F5A C10A C9A 109.4(8) . . ? F6A C10A C11A 107.6(9) . . ? F5A C10A C11A 106.2(8) . . ? C9A C10A C11A 115.8(7) . . ? F8A C11A F9A 112.0(10) . . ? F8A C11A F7A 109.7(9) . . ? F9A C11A F7A 102.4(9) . . ? F8A C11A C10A 108.6(7) . . ? F9A C11A C10A 112.8(9) . . ? F7A C11A C10A 111.2(9) . . ? O3A C12A C13A 123.2(6) . . ? O3A C12A C15A 117.1(6) . . ? C13A C12A C15A 119.6(6) . . ? C14A C13A C12A 121.9(7) . . ? C14A C13A H13A 119.0 . . ? C12A C13A H13A 119.0 . . ? O4A C14A C13A 128.4(7) . . ? O4A C14A C19A 112.6(7) . . ? C13A C14A C19A 118.9(7) . . ? C16A C15A C12A 129.3(7) . . ? C16A C15A S2 111.9(6) . . ? C12A C15A S2 118.7(5) . . ? C15A C16A C17A 110.5(7) . . ? C15A C16A H16A 124.7 . . ? C17A C16A H16A 124.7 . . ? C18A C17A C16A 112.6(8) . . ? C18A C17A H17A 123.7 . . ? C16A C17A H17A 123.7 . . ? C17A C18A S2 113.2(7) . . ? C17A C18A H18A 123.4 . . ? S2 C18A H18A 123.4 . . ? F11A C19A F10A 107.6(7) . . ? F11A C19A C14A 110.5(7) . . ? F10A C19A C14A 111.5(6) . . ? F11A C19A C20A 107.4(7) . . ? F10A C19A C20A 108.5(7) . . ? C14A C19A C20A 111.3(7) . . ? F13A C20A F12A 104.4(8) . . ? F13A C20A C21A 110.6(8) . . ? F12A C20A C21A 106.7(9) . . ? F13A C20A C19A 106.9(8) . . ? F12A C20A C19A 110.4(7) . . ? C21A C20A C19A 117.1(8) . . ? F14A C21A F15F 109.7(9) . . ? F14A C21A C20A 106.5(10) . . ? F15F C21A C20A 107.8(10) . . ? F14A C21A C22A 113.6(9) . . ? F15F C21A C22A 103.3(9) . . ? C20A C21A C22A 115.8(8) . . ? F17A C22A F15A 112.1(6) . . ? F17A C22A F16A 112.3(6) . . ? F15A C22A F16A 111.7(6) . . ? F15' C22A F16' 110.7(5) . . ? F15' C22A F17' 110.9(5) . . ? F16' C22A F17' 110.5(5) . . ? F17A C22A C21A 117.3(14) . . ? F15A C22A C21A 93.8(15) . . ? F15' C22A C21A 105.9(8) . . ? F16A C22A C21A 108.3(15) . . ? F16' C22A C21A 106.6(8) . . ? F17' C22A C21A 112.1(8) . . ? O5A C23A C24A 123.6(7) . . ? O5A C23A C26A 116.8(7) . . ? C24A C23A C26A 119.6(7) . . ? C25A C24A C23A 122.3(8) . . ? C25A C24A H24A 118.9 . . ? C23A C24A H24A 118.9 . . ? O6A C25A C24A 129.1(9) . . ? O6A C25A C30A 114.2(8) . . ? C24A C25A C30A 116.0(8) . . ? C27A C26A C23A 129.6(7) . . ? C27A C26A S3 112.5(6) . . ? C23A C26A S3 117.9(5) . . ? C26A C27A C28A 108.4(7) . . ? C26A C27A H27A 125.8 . . ? C28A C27A H27A 125.8 . . ? C29A C28A C27A 114.3(7) . . ? C29A C28A H28A 122.8 . . ? C27A C28A H28A 122.8 . . ? C28A C29A S3 113.0(7) . . ? C28A C29A H29A 123.5 . . ? S3 C29A H29A 123.5 . . ? N1A C34A C45A 118.1(8) . . ? N1A C34A C38A 121.5(9) . . ? C45A C34A C38A 120.4(10) . . ? N1A C35A C36A 123.3(11) . . ? N1A C35A H35A 118.4 . . ? C36A C35A H35A 118.4 . . ? C37A C36A C35A 118.7(11) . . ? C37A C36A H36A 120.6 . . ? C35A C36A H36A 120.6 . . ? C36A C37A C38A 121.1(10) . . ? C36A C37A H37A 119.5 . . ? C38A C37A H37A 119.5 . . ? C37A C38A C34A 117.5(11) . . ? C37A C38A C39A 125.5(11) . . ? C34A C38A C39A 116.9(11) . . ? C40A C39A C38A 122.2(12) . . ? C40A C39A H39A 118.9 . . ? C38A C39A H39A 118.9 . . ? C39A C40A C41A 122.6(13) . . ? C39A C40A H40A 118.7 . . ? C41A C40A H40A 118.7 . . ? C42A C41A C45A 117.5(11) . . ? C42A C41A C40A 124.4(12) . . ? C45A C41A C40A 118.1(12) . . ? C43A C42A C41A 120.2(11) . . ? C43A C42A H42A 119.9 . . ? C41A C42A H42A 119.9 . . ? C42A C43A C44A 120.1(13) . . ? C42A C43A H43A 120.0 . . ? C44A C43A H43A 120.0 . . ? N2A C44A C43A 122.6(12) . . ? N2A C44A H44A 118.7 . . ? C43A C44A H44A 118.7 . . ? N2A C45A C34A 119.0(8) . . ? N2A C45A C41A 121.3(10) . . ? C34A C45A C41A 119.7(10) . . ? O5B Eu2 O4B 146.37(18) . . ? O5B Eu2 O3B 76.09(18) . . ? O4B Eu2 O3B 71.11(17) . . ? O5B Eu2 O2B 130.66(18) . . ? O4B Eu2 O2B 78.12(18) . . ? O3B Eu2 O2B 129.27(18) . . ? O5B Eu2 O1B 80.57(19) . . ? O4B Eu2 O1B 96.85(18) . . ? O3B Eu2 O1B 73.56(18) . . ? O2B Eu2 O1B 71.22(17) . . ? O5B Eu2 O6B 71.1(2) . . ? O4B Eu2 O6B 140.3(2) . . ? O3B Eu2 O6B 146.84(19) . . ? O2B Eu2 O6B 78.0(2) . . ? O1B Eu2 O6B 104.9(2) . . ? O5B Eu2 N2B 122.5(2) . . ? O4B Eu2 N2B 72.7(2) . . ? O3B Eu2 N2B 123.9(2) . . ? O2B Eu2 N2B 81.3(2) . . ? O1B Eu2 N2B 152.18(19) . . ? O6B Eu2 N2B 72.7(2) . . ? O5B Eu2 N1B 75.3(2) . . ? O4B Eu2 N1B 88.67(19) . . ? O3B Eu2 N1B 74.13(19) . . ? O2B Eu2 N1B 144.9(2) . . ? O1B Eu2 N1B 143.34(19) . . ? O6B Eu2 N1B 93.0(2) . . ? N2B Eu2 N1B 63.7(2) . . ? C7B S4 C4B 92.9(5) . . ? C18B S5 C15B 91.7(4) . . ? C1B O1B Eu2 136.8(5) . . ? C3B O2B Eu2 133.5(5) . . ? C12B O3B Eu2 139.6(5) . . ? C14B O4B Eu2 135.7(5) . . ? C23B O5B Eu2 139.3(6) . . ? C25B O6B Eu2 135.1(6) . . ? C35B N1B C34B 118.3(7) . . ? C35B N1B Eu2 121.8(6) . . ? C34B N1B Eu2 119.7(5) . . ? C44B N2B C45B 118.5(7) . . ? C44B N2B Eu2 121.8(6) . . ? C45B N2B Eu2 119.4(5) . . ? O1B C1B C2B 122.9(7) . . ? O1B C1B C4B 117.1(6) . . ? C2B C1B C4B 120.0(7) . . ? C3B C2B C1B 122.5(7) . . ? C3B C2B H2BA 118.7 . . ? C1B C2B H2BA 118.7 . . ? O2B C3B C2B 128.1(7) . . ? O2B C3B C8B 114.3(7) . . ? C2B C3B C8B 117.3(7) . . ? C1B C4B C5B 131.0(7) . . ? C1B C4B S4 118.8(6) . . ? C5B C4B S4 109.9(6) . . ? C6B C5B C4B 110.3(7) . . ? C6B C5B H5BA 124.9 . . ? C4B C5B H5BA 124.9 . . ? C7B C6B C5B 114.6(8) . . ? C7B C6B H6BA 122.7 . . ? C5B C6B H6BA 122.7 . . ? C6B C7B S4 112.3(7) . . ? C6B C7B H7BA 123.8 . . ? S4 C7B H7BA 123.9 . . ? O3B C12B C13B 122.3(7) . . ? O3B C12B C15B 117.4(6) . . ? C13B C12B C15B 120.3(6) . . ? C14B C13B C12B 122.5(7) . . ? C14B C13B H13B 118.8 . . ? C12B C13B H13B 118.8 . . ? O4B C14B C13B 128.3(7) . . ? O4B C14B C19B 113.6(7) . . ? C13B C14B C19B 118.0(7) . . ? C16B C15B C12B 129.6(7) . . ? C16B C15B S5 112.0(6) . . ? C12B C15B S5 118.3(5) . . ? C15B C16B C17B 109.7(7) . . ? C15B C16B H16B 125.2 . . ? C17B C16B H16B 125.2 . . ? C18B C17B C16B 113.6(7) . . ? C18B C17B H17B 123.2 . . ? C16B C17B H17B 123.2 . . ? C17B C18B S5 113.0(7) . . ? C17B C18B H18B 123.5 . . ? S5 C18B H18B 123.5 . . ? O5B C23B C26' 120.4(10) . . ? O5B C23B C24B 124.2(9) . . ? C26' C23B C24B 114.9(10) . . ? O5B C23B C26B 112.6(9) . . ? C24B C23B C26B 121.4(9) . . ? C25B C24B C23B 121.6(8) . . ? C25B C24B H24B 119.2 . . ? C23B C24B H24B 119.2 . . ? O6B C25B C24B 128.5(8) . . ? O6B C25B C30B 113.3(8) . . ? C24B C25B C30B 118.2(8) . . ? C26' S6' C29' 91.9(13) . . ? C23B C26' C27' 134.5(14) . . ? C23B C26' S6' 114.3(13) . . ? C27' C26' S6' 109.2(14) . . ? C28' C27' C26' 113.2(17) . . ? C28' C27' H27B 123.4 . . ? C26' C27' H27B 123.4 . . ? C29' C28' C27' 114(2) . . ? C29' C28' H28B 122.9 . . ? C27' C28' H28B 122.9 . . ? C28' C29' S6' 110.9(17) . . ? C28' C29' H29B 124.6 . . ? S6' C29' H29B 124.6 . . ? C29B S6 C26B 90.8(13) . . ? C27B C26B C23B 129.1(13) . . ? C27B C26B S6 110.6(13) . . ? C23B C26B S6 120.0(11) . . ? C28B C27B C26B 110.6(17) . . ? C28B C27B H27C 124.7 . . ? C26B C27B H27C 124.7 . . ? C29B C28B C27B 116(2) . . ? C29B C28B H28C 122.1 . . ? C27B C28B H28C 122.1 . . ? C28B C29B S6 111.9(17) . . ? C28B C29B H29C 124.0 . . ? S6 C29B H29C 124.0 . . ? N1B C34B C38B 121.7(8) . . ? N1B C34B C45B 117.5(7) . . ? C38B C34B C45B 120.7(8) . . ? N1B C35B C36B 122.3(9) . . ? N1B C35B H35B 118.9 . . ? C36B C35B H35B 118.9 . . ? C37B C36B C35B 120.1(9) . . ? C37B C36B H36B 119.9 . . ? C35B C36B H36B 119.9 . . ? C36B C37B C38B 119.8(8) . . ? C36B C37B H37B 120.1 . . ? C38B C37B H37B 120.1 . . ? C37B C38B C34B 117.7(9) . . ? C37B C38B C39B 124.1(8) . . ? C34B C38B C39B 118.2(9) . . ? C40B C39B C38B 121.3(9) . . ? C40B C39B H39B 119.3 . . ? C38B C39B H39B 119.3 . . ? C39B C40B C41B 121.6(9) . . ? C39B C40B H40B 119.2 . . ? C41B C40B H40B 119.2 . . ? C42B C41B C45B 117.3(8) . . ? C42B C41B C40B 123.5(9) . . ? C45B C41B C40B 119.2(9) . . ? C43B C42B C41B 120.6(9) . . ? C43B C42B H42B 119.7 . . ? C41B C42B H42B 119.7 . . ? C42B C43B C44B 117.5(9) . . ? C42B C43B H43B 121.3 . . ? C44B C43B H43B 121.3 . . ? N2B C44B C43B 123.9(9) . . ? N2B C44B H44B 118.1 . . ? C43B C44B H44B 118.1 . . ? N2B C45B C41B 122.2(8) . . ? N2B C45B C34B 119.0(7) . . ? C41B C45B C34B 118.8(8) . . ? F2B C8B F1B 108.6(8) . . ? F2B C8B C3B 111.1(7) . . ? F1B C8B C3B 108.3(8) . . ? F2B C8B C9B 108.3(8) . . ? F1B C8B C9B 108.3(7) . . ? C3B C8B C9B 112.1(7) . . ? F3B C9B F4B 106.9(8) . . ? F3B C9B C10B 107.4(8) . . ? F4B C9B C10B 107.7(8) . . ? F3B C9B C8B 108.6(7) . . ? F4B C9B C8B 108.3(7) . . ? C10B C9B C8B 117.5(9) . . ? F5B C10B F6B 106.7(11) . . ? F5B C10B C11B 109.0(11) . . ? F6B C10B C11B 105.4(11) . . ? F5B C10B C9B 109.4(10) . . ? F6B C10B C9B 108.0(10) . . ? C11B C10B C9B 117.7(11) . . ? F11B C19B F10B 107.4(8) . . ? F11B C19B C14B 109.6(8) . . ? F10B C19B C14B 112.4(7) . . ? F11B C19B C20B 111.7(7) . . ? F10B C19B C20B 106.9(8) . . ? C14B C19B C20B 109.0(8) . . ? F13B C20B F12B 107.8(10) . . ? F13B C20B C21B 110.6(11) . . ? F12B C20B C21B 108.9(9) . . ? F13B C20B C19B 110.5(8) . . ? F12B C20B C19B 102.3(9) . . ? C21B C20B C19B 116.0(10) . . ? F14B C21B F15B 115.1(14) . . ? F14B C21B C22B 105.7(12) . . ? F15B C21B C22B 107.7(12) . . ? F14B C21B C20B 105.0(11) . . ? F15B C21B C20B 104.6(11) . . ? C22B C21B C20B 119.2(14) . . ? F18B C22B F16B 110.1(17) . . ? F18B C22B F17B 110.5(16) . . ? F16B C22B F17B 98.9(15) . . ? F18B C22B C21B 118.7(17) . . ? F16B C22B C21B 110.3(15) . . ? F17B C22B C21B 106.6(15) . . ? F18A C30A F19A 111.0(10) . . ? F18A C30A C31A 106.8(9) . . ? F19A C30A C31A 109.6(8) . . ? F18A C30A C25A 109.9(8) . . ? F19A C30A C25A 104.9(9) . . ? C31A C30A C25A 114.8(9) . . ? F20A C31A F21A 102.7(9) . . ? F20A C31A C32A 115.2(10) . . ? F21A C31A C32A 103.2(9) . . ? F20A C31A C30A 109.9(8) . . ? F21A C31A C30A 107.2(8) . . ? C32A C31A C30A 117.0(10) . . ? F22A C32A C33A 115.3(14) . . ? F22A C32A F23A 106.0(12) . . ? C33A C32A F23A 105.2(14) . . ? F22A C32A C31A 107.2(11) . . ? C33A C32A C31A 118.1(14) . . ? F23A C32A C31A 103.8(11) . . ? F24A C33A F26A 107.3(19) . . ? F24A C33A C32A 110.2(18) . . ? F26A C33A C32A 112.6(16) . . ? F24A C33A F25A 108.4(19) . . ? F26A C33A F25A 111.0(18) . . ? C32A C33A F25A 107.3(16) . . ? F22B C31B F21B 107.6(14) . . ? F22B C31B C32B 108.6(12) . . ? F21B C31B C32B 100.6(11) . . ? F22B C31B C30B 102.2(10) . . ? F21B C31B C30B 117.5(12) . . ? C32B C31B C30B 119.9(10) . . ? F24B C32B F23B 103.4(12) . . ? F24B C32B C31B 107.6(12) . . ? F23B C32B C31B 110.0(11) . . ? F24B C32B C33B 108.6(10) . . ? F23B C32B C33B 107.7(11) . . ? C31B C32B C33B 118.5(9) . . ? F27B C33B F25B 107.7(7) . . ? F27B C33B F26B 110.4(7) . . ? F25B C33B F26B 108.3(7) . . ? F27B C33B C32B 105.3(12) . . ? F25B C33B C32B 115.4(12) . . ? F26B C33B C32B 109.7(12) . . ? F20B C30B F19B 105.5(8) . . ? F20B C30B C31X 122.0(10) . . ? F19B C30B C31X 103.6(10) . . ? F20B C30B C31B 99.0(9) . . ? F19B C30B C31B 106.3(9) . . ? F20B C30B C25B 109.7(8) . . ? F19B C30B C25B 110.6(8) . . ? C31X C30B C25B 105.0(10) . . ? C31B C30B C25B 123.9(10) . . ? F7B C11B F9B 108.8(12) . . ? F7B C11B F8B 107.6(12) . . ? F9B C11B F8B 105.8(12) . . ? F7B C11B C10B 111.5(12) . . ? F9B C11B C10B 113.0(11) . . ? F8B C11B C10B 109.8(11) . . ? F22X C31X F21X 112.4(17) . . ? F22X C31X C30B 104.7(15) . . ? F21X C31X C30B 110.6(14) . . ? F22X C31X C32X 99.6(15) . . ? F21X C31X C32X 118.7(16) . . ? C30B C31X C32X 109.6(11) . . ? F24X C32X F23X 91.5(16) . . ? F24X C32X C33X 112.2(14) . . ? F23X C32X C33X 109.7(16) . . ? F24X C32X C31X 111.3(13) . . ? F23X C32X C31X 112.6(16) . . ? C33X C32X C31X 116.8(12) . . ? F25X C33X F27X 111.5(8) . . ? F25X C33X F26X 111.0(8) . . ? F27X C33X F26X 110.1(7) . . ? F25X C33X C32X 107.4(16) . . ? F27X C33X C32X 109.9(15) . . ? F26X C33X C32X 106.7(16) . . ? 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 Eu1 O4A 2.359(5) . ? Eu1 O5A 2.361(5) . ? Eu1 O2A 2.361(6) . ? Eu1 O3A 2.362(5) . ? Eu1 O6A 2.370(5) . ? Eu1 O1A 2.372(6) . ? Eu1 N1A 2.567(7) . ? Eu1 N2A 2.584(7) . ? N1A C35A 1.310(11) . ? N1A C34A 1.380(12) . ? N2A C44A 1.313(12) . ? N2A C45A 1.349(12) . ? O1A C1A 1.264(10) . ? O2A C3A 1.254(11) . ? O3A C12A 1.256(8) . ? O4A C14A 1.271(10) . ? O5A C23A 1.250(9) . ? O6A C25A 1.257(10) . ? S1 C7A 1.683(10) . ? S1 C4A 1.718(8) . ? S2 C18A 1.685(9) . ? S2 C15A 1.712(7) . ? S3 C29A 1.680(9) . ? S3 C26A 1.721(7) . ? C1A C2A 1.414(11) . ? C1A C4A 1.467(12) . ? C2A C3A 1.379(13) . ? C2A H2AA 0.9500 . ? C3A C8A 1.559(11) . ? C4A C5A 1.414(12) . ? C5A C6A 1.407(13) . ? C5A H5AA 0.9500 . ? C6A C7A 1.366(14) . ? C6A H6AA 0.9500 . ? C7A H7AA 0.9500 . ? C8A F2A' 1.335(5) . ? C8A F1A 1.338(5) . ? C8A F1A' 1.347(5) . ? C8A F2A 1.350(5) . ? C8A C9A 1.544(4) . ? C9A F4A 1.340(5) . ? C9A F3A' 1.342(5) . ? C9A F4A' 1.344(5) . ? C9A F3A 1.346(5) . ? C9A C10A 1.537(4) . ? C10A F6A 1.300(13) . ? C10A F5A 1.321(13) . ? C10A C11A 1.537(4) . ? C11A F8A 1.333(5) . ? C11A F9A 1.334(5) . ? C11A F7A 1.339(5) . ? C12A C13A 1.426(9) . ? C12A C15A 1.459(10) . ? C13A C14A 1.362(11) . ? C13A H13A 0.9500 . ? C14A C19A 1.536(10) . ? C15A C16A 1.378(10) . ? C16A C17A 1.440(11) . ? C16A H16A 0.9500 . ? C17A C18A 1.341(12) . ? C17A H17A 0.9500 . ? C18A H18A 0.9500 . ? C19A F11A 1.342(10) . ? C19A F10A 1.350(10) . ? C19A C20A 1.571(12) . ? C20A F13A 1.357(11) . ? C20A F12A 1.406(13) . ? C20A C21A 1.509(14) . ? C21A F14A 1.340(14) . ? C21A F15F 1.346(14) . ? C21A C22A 1.572(14) . ? C22A F17A 1.333(5) . ? C22A F15A 1.341(5) . ? C22A F15' 1.340(5) . ? C22A F16A 1.341(5) . ? C22A F16' 1.343(5) . ? C22A F17' 1.347(5) . ? C23A C24A 1.408(11) . ? C23A C26A 1.467(10) . ? C24A C25A 1.367(13) . ? C24A H24A 0.9500 . ? C25A C30A 1.568(14) . ? C26A C27A 1.411(10) . ? C27A C28A 1.435(11) . ? C27A H27A 0.9500 . ? C28A C29A 1.349(12) . ? C28A H28A 0.9500 . ? C29A H29A 0.9500 . ? C34A C45A 1.417(13) . ? C34A C38A 1.425(13) . ? C35A C36A 1.408(14) . ? C35A H35A 0.9500 . ? C36A C37A 1.355(18) . ? C36A H36A 0.9500 . ? C37A C38A 1.368(17) . ? C37A H37A 0.9500 . ? C38A C39A 1.467(16) . ? C39A C40A 1.294(16) . ? C39A H39A 0.9500 . ? C40A C41A 1.431(17) . ? C40A H40A 0.9500 . ? C41A C42A 1.384(18) . ? C41A C45A 1.429(14) . ? C42A C43A 1.312(19) . ? C42A H42A 0.9500 . ? C43A C44A 1.405(15) . ? C43A H43A 0.9500 . ? C44A H44A 0.9500 . ? Eu2 O5B 2.353(5) . ? Eu2 O4B 2.358(5) . ? Eu2 O3B 2.362(5) . ? Eu2 O2B 2.363(5) . ? Eu2 O1B 2.367(5) . ? Eu2 O6B 2.369(6) . ? Eu2 N2B 2.578(7) . ? Eu2 N1B 2.584(6) . ? S4 C7B 1.699(10) . ? S4 C4B 1.708(8) . ? S5 C18B 1.692(9) . ? S5 C15B 1.719(7) . ? O1B C1B 1.261(8) . ? O2B C3B 1.254(9) . ? O3B C12B 1.267(9) . ? O4B C14B 1.249(9) . ? O5B C23B 1.252(9) . ? O6B C25B 1.277(11) . ? N1B C35B 1.335(10) . ? N1B C34B 1.374(11) . ? N2B C44B 1.311(11) . ? N2B C45B 1.367(10) . ? C1B C2B 1.409(10) . ? C1B C4B 1.442(11) . ? C2B C3B 1.395(11) . ? C2B H2BA 0.9500 . ? C3B C8B 1.534(11) . ? C4B C5B 1.460(10) . ? C5B C6B 1.397(12) . ? C5B H5BA 0.9500 . ? C6B C7B 1.354(14) . ? C6B H6BA 0.9500 . ? C7B H7BA 0.9500 . ? C12B C13B 1.424(10) . ? C12B C15B 1.447(10) . ? C13B C14B 1.379(11) . ? C13B H13B 0.9500 . ? C14B C19B 1.533(11) . ? C15B C16B 1.405(10) . ? C16B C17B 1.431(11) . ? C16B H16B 0.9500 . ? C17B C18B 1.350(12) . ? C17B H17B 0.9500 . ? C18B H18B 0.9500 . ? C23B C26' 1.316(17) . ? C23B C24B 1.417(13) . ? C23B C26B 1.624(18) . ? C24B C25B 1.363(14) . ? C24B H24B 0.9500 . ? C25B C30B 1.568(13) . ? S6' C26' 1.710(19) . ? S6' C29' 1.74(3) . ? C26' C27' 1.41(2) . ? C27' C28' 1.37(3) . ? C27' H27B 0.9500 . ? C28' C29' 1.34(3) . ? C28' H28B 0.9500 . ? C29' H29B 0.9500 . ? S6 C29B 1.70(3) . ? S6 C26B 1.76(2) . ? C26B C27B 1.40(2) . ? C27B C28B 1.38(3) . ? C27B H27C 0.9500 . ? C28B C29B 1.34(3) . ? C28B H28C 0.9500 . ? C29B H29C 0.9500 . ? C34B C38B 1.409(11) . ? C34B C45B 1.425(11) . ? C35B C36B 1.397(11) . ? C35B H35B 0.9500 . ? C36B C37B 1.349(14) . ? C36B H36B 0.9500 . ? C37B C38B 1.406(13) . ? C37B H37B 0.9500 . ? C38B C39B 1.428(14) . ? C39B C40B 1.338(15) . ? C39B H39B 0.9500 . ? C40B C41B 1.420(13) . ? C40B H40B 0.9500 . ? C41B C42B 1.403(14) . ? C41B C45B 1.411(12) . ? C42B C43B 1.376(14) . ? C42B H42B 0.9500 . ? C43B C44B 1.414(13) . ? C43B H43B 0.9500 . ? C44B H44B 0.9500 . ? F1B C8B 1.359(11) . ? F2B C8B 1.350(10) . ? F3B C9B 1.329(10) . ? F4B C9B 1.349(10) . ? F5B C10B 1.322(14) . ? F6B C10B 1.370(14) . ? F9B C11B 1.319(15) . ? F8B C11B 1.329(15) . ? F7B C11B 1.312(15) . ? C8B C9B 1.564(14) . ? C9B C10B 1.514(14) . ? C10B C11B 1.500(19) . ? F10B C19B 1.358(10) . ? F11B C19B 1.334(12) . ? F12B C20B 1.389(13) . ? F13B C20B 1.381(13) . ? F14B C21B 1.349(15) . ? F15B C21B 1.356(16) . ? F16B C22B 1.356(19) . ? F17B C22B 1.395(19) . ? F18B C22B 1.188(19) . ? C19B C20B 1.630(16) . ? C20B C21B 1.501(17) . ? C21B C22B 1.49(2) . ? C30A F18A 1.372(12) . ? C30A F19A 1.387(14) . ? C30A C31A 1.522(2) . ? C31A F20A 1.334(11) . ? C31A F21A 1.401(12) . ? C31A C32A 1.519(2) . ? C32A F22A 1.308(16) . ? C32A C33A 1.519(2) . ? C32A F23A 1.402(17) . ? C33A F24A 1.24(2) . ? C33A F26A 1.32(2) . ? C33A F25A 1.40(2) . ? C31B F22B 1.341(2) . ? C31B F21B 1.342(2) . ? C31B C32B 1.521(2) . ? C31B C30B 1.521(2) . ? C32B F24B 1.341(2) . ? C32B F23B 1.341(2) . ? C32B C33B 1.522(2) . ? C33B F27B 1.340(2) . ? C33B F25B 1.341(2) . ? C33B F26B 1.341(2) . ? C30B F20B 1.329(12) . ? C30B F19B 1.365(12) . ? C30B C31X 1.519(2) . ? F21X C31X 1.340(2) . ? F22X C31X 1.340(2) . ? C31X C32X 1.520(2) . ? C32X F24X 1.340(2) . ? C32X F23X 1.340(2) . ? C32X C33X 1.519(2) . ? C33X F25X 1.339(2) . ? C33X F27X 1.339(2) . ? C33X F26X 1.339(2) . ? 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 Eu1 O1A C1A C2A -16.4(12) . . . . ? Eu1 O1A C1A C4A 161.2(5) . . . . ? O1A C1A C2A C3A 1.1(13) . . . . ? C4A C1A C2A C3A -176.4(8) . . . . ? Eu1 O2A C3A C2A 9.2(14) . . . . ? Eu1 O2A C3A C8A -172.8(5) . . . . ? C1A C2A C3A O2A 2.0(14) . . . . ? C1A C2A C3A C8A -176.0(7) . . . . ? O1A C1A C4A C5A -175.4(7) . . . . ? C2A C1A C4A C5A 2.3(13) . . . . ? O1A C1A C4A S1 -1.4(10) . . . . ? C2A C1A C4A S1 176.3(6) . . . . ? C7A S1 C4A C5A 0.4(6) . . . . ? C7A S1 C4A C1A -174.6(7) . . . . ? C1A C4A C5A C6A 174.0(8) . . . . ? S1 C4A C5A C6A -0.3(8) . . . . ? C4A C5A C6A C7A 0.0(10) . . . . ? C5A C6A C7A S1 0.3(10) . . . . ? C4A S1 C7A C6A -0.4(7) . . . . ? O2A C3A C8A F2A' 39.7(10) . . . . ? C2A C3A C8A F2A' -142.0(9) . . . . ? O2A C3A C8A F1A 125.0(15) . . . . ? C2A C3A C8A F1A -56.7(15) . . . . ? O2A C3A C8A F1A' 155.9(8) . . . . ? C2A C3A C8A F1A' -25.9(11) . . . . ? O2A C3A C8A F2A 15.2(14) . . . . ? C2A C3A C8A F2A -166.5(13) . . . . ? O2A C3A C8A C9A -89.2(8) . . . . ? C2A C3A C8A C9A 89.1(8) . . . . ? F1A C8A C9A F4A 149(2) . . . . ? F2A C8A C9A F4A -96(2) . . . . ? C3A C8A C9A F4A 13.6(19) . . . . ? F2A' C8A C9A F3A' 176.2(9) . . . . ? F1A' C8A C9A F3A' 59.7(9) . . . . ? C3A C8A C9A F3A' -58.5(8) . . . . ? F2A' C8A C9A F4A' -66.7(10) . . . . ? F1A' C8A C9A F4A' 176.8(8) . . . . ? C3A C8A C9A F4A' 58.6(8) . . . . ? F1A C8A C9A F3A 40(2) . . . . ? F2A C8A C9A F3A 154.3(17) . . . . ? C3A C8A C9A F3A -95.9(14) . . . . ? F2A' C8A C9A C10A 54.6(11) . . . . ? F1A C8A C9A C10A -44.3(19) . . . . ? F1A' C8A C9A C10A -61.9(9) . . . . ? F2A C8A C9A C10A 70.1(13) . . . . ? C3A C8A C9A C10A 179.9(7) . . . . ? F4A C9A C10A F6A -135.7(19) . . . . ? F3A' C9A C10A F6A -66.7(10) . . . . ? F4A' C9A C10A F6A -179.8(9) . . . . ? F3A C9A C10A F6A -28.1(16) . . . . ? C8A C9A C10A F6A 57.6(11) . . . . ? F4A C9A C10A F5A 106.2(19) . . . . ? F3A' C9A C10A F5A 175.1(9) . . . . ? F4A' C9A C10A F5A 62.1(10) . . . . ? F3A C9A C10A F5A -146.3(16) . . . . ? C8A C9A C10A F5A -60.5(10) . . . . ? F4A C9A C10A C11A -14(2) . . . . ? F3A' C9A C10A C11A 55.2(11) . . . . ? F4A' C9A C10A C11A -57.9(11) . . . . ? F3A C9A C10A C11A 93.8(16) . . . . ? C8A C9A C10A C11A 179.5(8) . . . . ? F6A C10A C11A F8A -56.7(12) . . . . ? F5A C10A C11A F8A 58.6(12) . . . . ? C9A C10A C11A F8A -179.7(9) . . . . ? F6A C10A C11A F9A 178.6(9) . . . . ? F5A C10A C11A F9A -66.1(11) . . . . ? C9A C10A C11A F9A 55.6(13) . . . . ? F6A C10A C11A F7A 64.2(11) . . . . ? F5A C10A C11A F7A 179.5(9) . . . . ? C9A C10A C11A F7A -58.9(12) . . . . ? Eu1 O3A C12A C13A -1.0(12) . . . . ? Eu1 O3A C12A C15A 178.0(5) . . . . ? O3A C12A C13A C14A 2.7(11) . . . . ? C15A C12A C13A C14A -176.2(7) . . . . ? Eu1 O4A C14A C13A -7.6(13) . . . . ? Eu1 O4A C14A C19A 173.5(5) . . . . ? C12A C13A C14A O4A 1.4(12) . . . . ? C12A C13A C14A C19A -179.8(7) . . . . ? O3A C12A C15A C16A -175.9(8) . . . . ? C13A C12A C15A C16A 3.1(12) . . . . ? O3A C12A C15A S2 0.9(9) . . . . ? C13A C12A C15A S2 179.9(5) . . . . ? C18A S2 C15A C16A -1.7(8) . . . . ? C18A S2 C15A C12A -179.0(7) . . . . ? C12A C15A C16A C17A 178.5(8) . . . . ? S2 C15A C16A C17A 1.5(10) . . . . ? C15A C16A C17A C18A -0.5(13) . . . . ? C16A C17A C18A S2 -0.7(14) . . . . ? C15A S2 C18A C17A 1.4(10) . . . . ? O4A C14A C19A F11A 37.2(9) . . . . ? C13A C14A C19A F11A -141.8(7) . . . . ? O4A C14A C19A F10A 156.7(7) . . . . ? C13A C14A C19A F10A -22.3(10) . . . . ? O4A C14A C19A C20A -82.1(9) . . . . ? C13A C14A C19A C20A 98.9(9) . . . . ? F11A C19A C20A F13A 161.5(7) . . . . ? F10A C19A C20A F13A 45.6(9) . . . . ? C14A C19A C20A F13A -77.4(9) . . . . ? F11A C19A C20A F12A -85.4(8) . . . . ? F10A C19A C20A F12A 158.6(7) . . . . ? C14A C19A C20A F12A 35.7(10) . . . . ? F11A C19A C20A C21A 36.9(12) . . . . ? F10A C19A C20A C21A -79.0(11) . . . . ? C14A C19A C20A C21A 158.0(9) . . . . ? F13A C20A C21A F14A -75.9(11) . . . . ? F12A C20A C21A F14A 171.1(8) . . . . ? C19A C20A C21A F14A 46.8(13) . . . . ? F13A C20A C21A F15F 166.4(9) . . . . ? F12A C20A C21A F15F 53.4(11) . . . . ? C19A C20A C21A F15F -70.8(13) . . . . ? F13A C20A C21A C22A 51.4(14) . . . . ? F12A C20A C21A C22A -61.6(12) . . . . ? C19A C20A C21A C22A 174.1(9) . . . . ? F14A C21A C22A F17A 107.9(16) . . . . ? F15F C21A C22A F17A -133.3(15) . . . . ? C20A C21A C22A F17A -15.7(19) . . . . ? F14A C21A C22A F15A -134.8(15) . . . . ? F15F C21A C22A F15A -16.0(15) . . . . ? C20A C21A C22A F15A 101.6(16) . . . . ? F14A C21A C22A F15' -63.3(10) . . . . ? F15F C21A C22A F15' 55.5(10) . . . . ? C20A C21A C22A F15' 173.0(10) . . . . ? F14A C21A C22A F16A -20.5(16) . . . . ? F15F C21A C22A F16A 98.3(15) . . . . ? C20A C21A C22A F16A -144.1(16) . . . . ? F14A C21A C22A F16' 54.6(10) . . . . ? F15F C21A C22A F16' 173.4(8) . . . . ? C20A C21A C22A F16' -69.0(12) . . . . ? F14A C21A C22A F17' 175.6(8) . . . . ? F15F C21A C22A F17' -65.6(9) . . . . ? C20A C21A C22A F17' 51.9(12) . . . . ? Eu1 O5A C23A C24A 6.4(14) . . . . ? Eu1 O5A C23A C26A -176.5(5) . . . . ? O5A C23A C24A C25A -3.5(17) . . . . ? C26A C23A C24A C25A 179.6(10) . . . . ? Eu1 O6A C25A C24A 8.9(19) . . . . ? Eu1 O6A C25A C30A -161.8(6) . . . . ? C23A C24A C25A O6A -4(2) . . . . ? C23A C24A C25A C30A 166.6(10) . . . . ? O5A C23A C26A C27A 178.9(8) . . . . ? C24A C23A C26A C27A -3.9(13) . . . . ? O5A C23A C26A S3 0.0(10) . . . . ? C24A C23A C26A S3 177.1(7) . . . . ? C29A S3 C26A C27A 1.3(6) . . . . ? C29A S3 C26A C23A -179.6(6) . . . . ? C23A C26A C27A C28A 180.0(8) . . . . ? S3 C26A C27A C28A -1.0(8) . . . . ? C26A C27A C28A C29A 0.1(10) . . . . ? C27A C28A C29A S3 0.9(10) . . . . ? C26A S3 C29A C28A -1.2(7) . . . . ? C35A N1A C34A C45A -177.4(7) . . . . ? Eu1 N1A C34A C45A 8.3(9) . . . . ? C35A N1A C34A C38A 0.9(11) . . . . ? Eu1 N1A C34A C38A -173.4(6) . . . . ? C34A N1A C35A C36A -0.5(12) . . . . ? Eu1 N1A C35A C36A 173.6(7) . . . . ? N1A C35A C36A C37A -0.5(14) . . . . ? C35A C36A C37A C38A 1.1(15) . . . . ? C36A C37A C38A C34A -0.7(15) . . . . ? C36A C37A C38A C39A 177.7(10) . . . . ? N1A C34A C38A C37A -0.3(13) . . . . ? C45A C34A C38A C37A 177.9(8) . . . . ? N1A C34A C38A C39A -178.9(8) . . . . ? C45A C34A C38A C39A -0.7(12) . . . . ? C37A C38A C39A C40A -176.0(12) . . . . ? C34A C38A C39A C40A 2.5(16) . . . . ? C38A C39A C40A C41A -1(2) . . . . ? C39A C40A C41A C42A 178.3(12) . . . . ? C39A C40A C41A C45A -1.8(18) . . . . ? C45A C41A C42A C43A -2.2(18) . . . . ? C40A C41A C42A C43A 177.7(12) . . . . ? C41A C42A C43A C44A 1(2) . . . . ? C45A N2A C44A C43A 0.0(15) . . . . ? Eu1 N2A C44A C43A -179.0(9) . . . . ? C42A C43A C44A N2A 0(2) . . . . ? C44A N2A C45A C34A 177.7(8) . . . . ? Eu1 N2A C45A C34A -3.3(10) . . . . ? C44A N2A C45A C41A -1.7(12) . . . . ? Eu1 N2A C45A C41A 177.4(6) . . . . ? N1A C34A C45A N2A -3.3(11) . . . . ? C38A C34A C45A N2A 178.4(7) . . . . ? N1A C34A C45A C41A 176.0(8) . . . . ? C38A C34A C45A C41A -2.3(12) . . . . ? C42A C41A C45A N2A 2.8(14) . . . . ? C40A C41A C45A N2A -177.2(9) . . . . ? C42A C41A C45A C34A -176.6(9) . . . . ? C40A C41A C45A C34A 3.5(14) . . . . ? Eu2 O1B C1B C2B 20.4(11) . . . . ? Eu2 O1B C1B C4B -159.0(5) . . . . ? O1B C1B C2B C3B -1.0(12) . . . . ? C4B C1B C2B C3B 178.3(7) . . . . ? Eu2 O2B C3B C2B -15.7(12) . . . . ? Eu2 O2B C3B C8B 159.4(6) . . . . ? C1B C2B C3B O2B -0.7(13) . . . . ? C1B C2B C3B C8B -175.7(7) . . . . ? O1B C1B C4B C5B 174.5(7) . . . . ? C2B C1B C4B C5B -4.9(12) . . . . ? O1B C1B C4B S4 0.7(9) . . . . ? C2B C1B C4B S4 -178.7(6) . . . . ? C7B S4 C4B C1B 174.4(6) . . . . ? C7B S4 C4B C5B -0.6(6) . . . . ? C1B C4B C5B C6B -173.5(8) . . . . ? S4 C4B C5B C6B 0.7(8) . . . . ? C4B C5B C6B C7B -0.4(10) . . . . ? C5B C6B C7B S4 0.0(11) . . . . ? C4B S4 C7B C6B 0.3(8) . . . . ? Eu2 O3B C12B C13B -0.7(11) . . . . ? Eu2 O3B C12B C15B -178.5(5) . . . . ? O3B C12B C13B C14B 2.3(11) . . . . ? C15B C12B C13B C14B 180.0(7) . . . . ? Eu2 O4B C14B C13B -10.2(13) . . . . ? Eu2 O4B C14B C19B 167.0(6) . . . . ? C12B C13B C14B O4B 3.0(13) . . . . ? C12B C13B C14B C19B -174.0(7) . . . . ? O3B C12B C15B C16B 178.2(7) . . . . ? C13B C12B C15B C16B 0.4(12) . . . . ? O3B C12B C15B S5 0.4(9) . . . . ? C13B C12B C15B S5 -177.5(5) . . . . ? C18B S5 C15B C16B -0.6(6) . . . . ? C18B S5 C15B C12B 177.6(6) . . . . ? C12B C15B C16B C17B -177.5(7) . . . . ? S5 C15B C16B C17B 0.4(8) . . . . ? C15B C16B C17B C18B 0.1(9) . . . . ? C16B C17B C18B S5 -0.5(10) . . . . ? C15B S5 C18B C17B 0.7(7) . . . . ? Eu2 O5B C23B C26' 168.0(10) . . . . ? Eu2 O5B C23B C24B -4.0(16) . . . . ? Eu2 O5B C23B C26B -169.1(7) . . . . ? O5B C23B C24B C25B -1.9(17) . . . . ? C26' C23B C24B C25B -174.2(12) . . . . ? C26B C23B C24B C25B 162.0(11) . . . . ? Eu2 O6B C25B C24B -3.7(17) . . . . ? Eu2 O6B C25B C30B 175.2(5) . . . . ? C23B C24B C25B O6B 5.5(19) . . . . ? C23B C24B C25B C30B -173.3(9) . . . . ? O5B C23B C26' C27' 177.0(17) . . . . ? C24B C23B C26' C27' -10(3) . . . . ? O5B C23B C26' S6' 15(2) . . . . ? C24B C23B C26' S6' -172.1(14) . . . . ? C29' S6' C26' C23B 172.8(14) . . . . ? C29' S6' C26' C27' 6.5(19) . . . . ? C23B C26' C27' C28' -170.5(19) . . . . ? S6' C26' C27' C28' -8(2) . . . . ? C26' C27' C28' C29' 6(3) . . . . ? C27' C28' C29' S6' 0(3) . . . . ? C26' S6' C29' C28' -4(2) . . . . ? O5B C23B C26B C27B 170.8(15) . . . . ? C24B C23B C26B C27B 5(2) . . . . ? O5B C23B C26B S6 -14.9(18) . . . . ? C24B C23B C26B S6 179.5(14) . . . . ? C29B S6 C26B C27B -1.2(19) . . . . ? C29B S6 C26B C23B -176.5(13) . . . . ? C23B C26B C27B C28B 173.7(15) . . . . ? S6 C26B C27B C28B -1(2) . . . . ? C26B C27B C28B C29B 4(3) . . . . ? C27B C28B C29B S6 -5(3) . . . . ? C26B S6 C29B C28B 3(2) . . . . ? C35B N1B C34B C38B -1.3(11) . . . . ? Eu2 N1B C34B C38B 174.7(6) . . . . ? C35B N1B C34B C45B 178.3(7) . . . . ? Eu2 N1B C34B C45B -5.8(9) . . . . ? C34B N1B C35B C36B -0.4(11) . . . . ? Eu2 N1B C35B C36B -176.2(6) . . . . ? N1B C35B C36B C37B 1.2(13) . . . . ? C35B C36B C37B C38B -0.4(13) . . . . ? C36B C37B C38B C34B -1.1(12) . . . . ? C36B C37B C38B C39B 178.9(9) . . . . ? N1B C34B C38B C37B 2.0(12) . . . . ? C45B C34B C38B C37B -177.5(8) . . . . ? N1B C34B C38B C39B -178.0(8) . . . . ? C45B C34B C38B C39B 2.5(12) . . . . ? C37B C38B C39B C40B 176.9(9) . . . . ? C34B C38B C39B C40B -3.1(14) . . . . ? C38B C39B C40B C41B 1.5(16) . . . . ? C39B C40B C41B C42B -179.3(11) . . . . ? C39B C40B C41B C45B 0.8(16) . . . . ? C45B C41B C42B C43B 0.1(17) . . . . ? C40B C41B C42B C43B -179.8(11) . . . . ? C41B C42B C43B C44B -0.4(18) . . . . ? C45B N2B C44B C43B -0.9(15) . . . . ? Eu2 N2B C44B C43B 173.5(9) . . . . ? C42B C43B C44B N2B 0.8(18) . . . . ? C44B N2B C45B C41B 0.6(13) . . . . ? Eu2 N2B C45B C41B -174.0(7) . . . . ? C44B N2B C45B C34B -178.3(8) . . . . ? Eu2 N2B C45B C34B 7.2(10) . . . . ? C42B C41B C45B N2B -0.2(14) . . . . ? C40B C41B C45B N2B 179.7(9) . . . . ? C42B C41B C45B C34B 178.7(9) . . . . ? C40B C41B C45B C34B -1.4(13) . . . . ? N1B C34B C45B N2B -0.9(11) . . . . ? C38B C34B C45B N2B 178.6(7) . . . . ? N1B C34B C45B C41B -179.8(8) . . . . ? C38B C34B C45B C41B -0.3(12) . . . . ? O2B C3B C8B F2B 161.5(8) . . . . ? C2B C3B C8B F2B -22.8(11) . . . . ? O2B C3B C8B F1B 42.3(10) . . . . ? C2B C3B C8B F1B -142.1(8) . . . . ? O2B C3B C8B C9B -77.2(9) . . . . ? C2B C3B C8B C9B 98.5(9) . . . . ? F2B C8B C9B F3B 62.3(9) . . . . ? F1B C8B C9B F3B 179.9(7) . . . . ? C3B C8B C9B F3B -60.6(9) . . . . ? F2B C8B C9B F4B 178.0(7) . . . . ? F1B C8B C9B F4B -64.3(9) . . . . ? C3B C8B C9B F4B 55.2(9) . . . . ? F2B C8B C9B C10B -59.8(10) . . . . ? F1B C8B C9B C10B 57.8(10) . . . . ? C3B C8B C9B C10B 177.3(8) . . . . ? F3B C9B C10B F5B -75.4(13) . . . . ? F4B C9B C10B F5B 169.7(10) . . . . ? C8B C9B C10B F5B 47.3(14) . . . . ? F3B C9B C10B F6B 168.7(10) . . . . ? F4B C9B C10B F6B 53.9(13) . . . . ? C8B C9B C10B F6B -68.6(12) . . . . ? F3B C9B C10B C11B 49.7(13) . . . . ? F4B C9B C10B C11B -65.2(13) . . . . ? C8B C9B C10B C11B 172.4(10) . . . . ? O4B C14B C19B F11B 56.8(10) . . . . ? C13B C14B C19B F11B -125.7(8) . . . . ? O4B C14B C19B F10B 176.1(8) . . . . ? C13B C14B C19B F10B -6.5(12) . . . . ? O4B C14B C19B C20B -65.6(10) . . . . ? C13B C14B C19B C20B 111.8(9) . . . . ? F11B C19B C20B F13B -154.6(8) . . . . ? F10B C19B C20B F13B 88.2(10) . . . . ? C14B C19B C20B F13B -33.4(12) . . . . ? F11B C19B C20B F12B -40.0(10) . . . . ? F10B C19B C20B F12B -157.2(8) . . . . ? C14B C19B C20B F12B 81.2(9) . . . . ? F11B C19B C20B C21B 78.4(12) . . . . ? F10B C19B C20B C21B -38.8(12) . . . . ? C14B C19B C20B C21B -160.4(9) . . . . ? F13B C20B C21B F14B -50.7(14) . . . . ? F12B C20B C21B F14B -169.0(11) . . . . ? C19B C20B C21B F14B 76.3(14) . . . . ? F13B C20B C21B F15B -172.2(10) . . . . ? F12B C20B C21B F15B 69.4(13) . . . . ? C19B C20B C21B F15B -45.3(14) . . . . ? F13B C20B C21B C22B 67.4(16) . . . . ? F12B C20B C21B C22B -51.0(17) . . . . ? C19B C20B C21B C22B -165.6(12) . . . . ? F14B C21B C22B F18B -54(2) . . . . ? F15B C21B C22B F18B 69(2) . . . . ? C20B C21B C22B F18B -171.7(15) . . . . ? F14B C21B C22B F16B 177.8(14) . . . . ? F15B C21B C22B F16B -58.7(19) . . . . ? C20B C21B C22B F16B 60(2) . . . . ? F14B C21B C22B F17B 71.4(17) . . . . ? F15B C21B C22B F17B -165.1(13) . . . . ? C20B C21B C22B F17B -46.3(19) . . . . ? O6A C25A C30A F18A -162.6(10) . . . . ? C24A C25A C30A F18A 25.5(15) . . . . ? O6A C25A C30A F19A -43.2(12) . . . . ? C24A C25A C30A F19A 144.8(10) . . . . ? O6A C25A C30A C31A 77.1(13) . . . . ? C24A C25A C30A C31A -94.9(12) . . . . ? F18A C30A C31A F20A -82.1(11) . . . . ? F19A C30A C31A F20A 157.6(9) . . . . ? C25A C30A C31A F20A 39.9(13) . . . . ? F18A C30A C31A F21A 166.9(8) . . . . ? F19A C30A C31A F21A 46.7(10) . . . . ? C25A C30A C31A F21A -71.0(10) . . . . ? F18A C30A C31A C32A 51.7(14) . . . . ? F19A C30A C31A C32A -68.6(13) . . . . ? C25A C30A C31A C32A 173.7(10) . . . . ? F20A C31A C32A F22A 163.4(11) . . . . ? F21A C31A C32A F22A -85.5(12) . . . . ? C30A C31A C32A F22A 32.0(16) . . . . ? F20A C31A C32A C33A -64.4(19) . . . . ? F21A C31A C32A C33A 46.7(18) . . . . ? C30A C31A C32A C33A 164.2(15) . . . . ? F20A C31A C32A F23A 51.5(14) . . . . ? F21A C31A C32A F23A 162.6(10) . . . . ? C30A C31A C32A F23A -79.9(14) . . . . ? F22A C32A C33A F24A 56(2) . . . . ? F23A C32A C33A F24A 172.5(17) . . . . ? C31A C32A C33A F24A -72(2) . . . . ? F22A C32A C33A F26A -64(2) . . . . ? F23A C32A C33A F26A 53(2) . . . . ? C31A C32A C33A F26A 167.9(16) . . . . ? F22A C32A C33A F25A 174.0(14) . . . . ? F23A C32A C33A F25A -69.7(18) . . . . ? C31A C32A C33A F25A 45(2) . . . . ? F22B C31B C32B F24B -47.8(14) . . . . ? F21B C31B C32B F24B -160.6(13) . . . . ? C30B C31B C32B F24B 69.0(15) . . . . ? F22B C31B C32B F23B -159.7(12) . . . . ? F21B C31B C32B F23B 87.5(14) . . . . ? C30B C31B C32B F23B -43.0(15) . . . . ? F22B C31B C32B C33B 75.8(14) . . . . ? F21B C31B C32B C33B -37.0(15) . . . . ? C30B C31B C32B C33B -167.4(11) . . . . ? F24B C32B C33B F27B 71.2(14) . . . . ? F23B C32B C33B F27B -177.5(11) . . . . ? C31B C32B C33B F27B -51.9(13) . . . . ? F24B C32B C33B F25B -170.2(12) . . . . ? F23B C32B C33B F25B -58.9(13) . . . . ? C31B C32B C33B F25B 66.8(14) . . . . ? F24B C32B C33B F26B -47.6(15) . . . . ? F23B C32B C33B F26B 63.8(13) . . . . ? C31B C32B C33B F26B -170.6(11) . . . . ? F22B C31B C30B F20B -175.9(11) . . . . ? F21B C31B C30B F20B -58.4(15) . . . . ? C32B C31B C30B F20B 64.1(13) . . . . ? F22B C31B C30B F19B -66.8(13) . . . . ? F21B C31B C30B F19B 50.7(16) . . . . ? C32B C31B C30B F19B 173.3(10) . . . . ? F22B C31B C30B C25B 62.9(15) . . . . ? F21B C31B C30B C25B -179.6(13) . . . . ? C32B C31B C30B C25B -57.1(16) . . . . ? O6B C25B C30B F20B -41.5(11) . . . . ? C24B C25B C30B F20B 137.5(10) . . . . ? O6B C25B C30B F19B -157.5(9) . . . . ? C24B C25B C30B F19B 21.5(13) . . . . ? O6B C25B C30B C31X 91.4(12) . . . . ? C24B C25B C30B C31X -89.7(13) . . . . ? O6B C25B C30B C31B 74.6(13) . . . . ? C24B C25B C30B C31B -106.4(13) . . . . ? F5B C10B C11B F7B -65.1(15) . . . . ? F6B C10B C11B F7B 49.1(14) . . . . ? C9B C10B C11B F7B 169.5(10) . . . . ? F5B C10B C11B F9B 171.9(11) . . . . ? F6B C10B C11B F9B -73.9(13) . . . . ? C9B C10B C11B F9B 46.5(16) . . . . ? F5B C10B C11B F8B 54.0(14) . . . . ? F6B C10B C11B F8B 168.2(10) . . . . ? C9B C10B C11B F8B -71.3(14) . . . . ? F20B C30B C31X F22X 67.8(17) . . . . ? F19B C30B C31X F22X -173.8(13) . . . . ? C25B C30B C31X F22X -57.7(16) . . . . ? F20B C30B C31X F21X -170.9(14) . . . . ? F19B C30B C31X F21X -52.5(17) . . . . ? C25B C30B C31X F21X 63.6(18) . . . . ? F20B C30B C31X C32X -38.2(19) . . . . ? F19B C30B C31X C32X 80.2(15) . . . . ? C25B C30B C31X C32X -163.7(13) . . . . ? F22X C31X C32X F24X -143.8(17) . . . . ? F21X C31X C32X F24X 94.0(19) . . . . ? C30B C31X C32X F24X -34(2) . . . . ? F22X C31X C32X F23X -42.7(18) . . . . ? F21X C31X C32X F23X -164.9(17) . . . . ? C30B C31X C32X F23X 66.7(18) . . . . ? F22X C31X C32X C33X 85.5(19) . . . . ? F21X C31X C32X C33X -37(2) . . . . ? C30B C31X C32X C33X -165.0(14) . . . . ? F24X C32X C33X F25X 61.2(18) . . . . ? F23X C32X C33X F25X -39.0(18) . . . . ? C31X C32X C33X F25X -168.6(15) . . . . ? F24X C32X C33X F27X -177.3(15) . . . . ? F23X C32X C33X F27X 82.5(17) . . . . ? C31X C32X C33X F27X -47.1(19) . . . . ? F24X C32X C33X F26X -57.9(18) . . . . ? F23X C32X C33X F26X -158.1(15) . . . . ? C31X C32X C33X F26X 72.3(18) . . . . ?