#------------------------------------------------------------------------------ #$Date: 2021-11-11 04:06:34 +0200 (Thu, 11 Nov 2021) $ #$Revision: 270594 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/38/7243899.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_7243899 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_moiety 'C42 H20 Eu F21 N2 O6 S3' _chemical_formula_sum 'C42 H20 Eu F21 N2 O6 S3' _chemical_formula_weight 1295.74 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens mixed _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 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 20.6112(6) _cell_length_b 17.9832(5) _cell_length_c 25.1758(8) _cell_measurement_reflns_used 8932 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 28.2 _cell_measurement_theta_min 2.25 _cell_volume 9331.5(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 120(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _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 0.0368 _diffrn_reflns_av_unetI/netI 0.0209 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 78170 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.499 _diffrn_reflns_theta_min 1.976 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 1.612 _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 1.845 _exptl_crystal_description block _exptl_crystal_F_000 5072 _exptl_crystal_preparation Luminescent _exptl_crystal_size_max 0.372 _exptl_crystal_size_mid 0.314 _exptl_crystal_size_min 0.158 _refine_diff_density_max 2.020 _refine_diff_density_min -1.503 _refine_diff_density_rms 0.131 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.100 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 743 _refine_ls_number_reflns 10719 _refine_ls_number_restraints 128 _refine_ls_restrained_S_all 1.100 _refine_ls_R_factor_all 0.0778 _refine_ls_R_factor_gt 0.0704 _refine_ls_shift/su_max 0.035 _refine_ls_shift/su_mean 0.002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+78.8996P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1583 _refine_ls_wR_factor_ref 0.1631 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9531 _reflns_number_total 10719 _reflns_threshold_expression I>2\s(I) _cod_data_source_file d1cp02951g2.cif _cod_data_source_block b_a _cod_database_code 7243899 _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 0.585 _shelx_estimated_absorpt_t_max 0.785 _shelx_res_file ; TITL b_a.res in Pbca b_a.res created by SHELXL-2018/3 at 00:35:58 on 08-Jun-2021 CELL 0.71073 20.6112 17.9832 25.1758 90.000 90.000 90.000 ZERR 8.000 0.0006 0.0005 0.0008 0.000 0.000 0.000 LATT 1 SYMM 1/2-X, -Y, 1/2+Z SYMM -X, 1/2+Y, 1/2-Z SYMM 1/2+X, 1/2-Y, -Z SFAC C H N O F S EU UNIT 336 160 16 48 168 24 8 size 0.372 0.314 0.158 TEMP -153.150 L.S. 20 acta BOND $H omit 1 0 2 dfix 1.700 0.005 c4 s1 c4 s1' dfix 1.470 0.004 c4 c5 c4 c5' eadp c5 c5' dfix 1.450 0.01 c5' c7 c5 c6 dfix 31 0.004 c10 f5 c10 f6 c10 f7 dfix 31 0.004 c10 f5 c10 f6 c10 f7 dfix 31 0.004 c10' f6' c10' f7' c10' f5' dfix 41 0.004 f5' f6' f5' f7' f6' f7' eadp c10 c10' eadp f5 f5' eadp f6 f6' eadp f7 f7' eadp F3H F3B eadp F4H F4B eadp F5H F5B eadp F7H F7B eadp C10H C10B isor 0.01 f3h f3b f4h f4b f5h f5b f7h f7b dfix 31 0.004 c9b f3h c9b f4h c10h f5h c10h f7h isor 0.001 c5a c6a eadp c5a c6a c7a eadp c8 c8' eadp c9 c9' eadp f1' f1 eadp f2 f2' eadp f4' f4 eadp f3' f3 dfix 41 0.004 f5 f6 f5 f7 f6 f7 dfix 31 0.004 c10b f5b c10b f6b c10b f7b dfix 41 0.004 f5b f6b f5b f7b f6b f7b dfix 31 0.004 c10a f5a c10a f6a c10a f7a dfix 41 0.004 f5a f6a f5a f7a f6a f7a dfix 61 0.004 c3 c8 c3 c8' c8 c9 c9 c10 c8' c9' c9' c10' c9z c10z dfix 31 0.004 c9 f4 c9 f3 c9a f3a c9a f4a c9b f4b c9b f3b c9' f3' c9' f3' dfix 31 0.004 c8 f1 c8 f2 c8a f1a c8a f2a c8b f1b c8b f2b c8' f1' c8' f2' isor 0.001 c5a eadp F3A F3Z eadp F4A F4Z eadp F5A F5Z eadp F6A F6Z eadp F7A F7Z eadp c9a c9z eadp c10z c10a dfix 41 0.004 f5z f6z f5z f7z f6z f7z dfix 31 0.004 c10z f5z c10z f6z c10z f7z c9z f4z c9z f3z list 4 FMAP 2 omit -2 55 eadp s1 s1' PLAN 40 WGHT 0.052400 78.899612 FVAR 0.13982 0.85928 1.34611 2.15946 0.28699 1.55490 0.66375 FVAR 0.40802 EU1 7 0.619161 0.674685 0.582639 11.00000 0.02304 0.02269 = 0.04666 0.00189 -0.00351 0.00347 O1A 4 0.690579 0.577383 0.560541 11.00000 0.03056 0.02494 = 0.04569 0.00557 -0.00392 0.00768 O2A 4 0.625885 0.592901 0.655362 11.00000 0.03686 0.03732 = 0.05356 0.00939 0.00109 0.00355 S1A 6 0.779562 0.514593 0.487738 11.00000 0.04149 0.03233 = 0.07201 0.00256 0.00528 0.00680 F1A 5 0.595261 0.488066 0.728852 11.00000 0.07067 0.06974 = 0.06802 0.02364 0.00075 -0.03387 F2A 5 0.696293 0.459505 0.737794 11.00000 0.09998 0.05894 = 0.04736 0.01442 -0.01084 0.01976 PART 2 C9Z 1 0.659096 0.575853 0.759316 -71.00000 0.09117 0.05708 = 0.02524 0.00136 -0.00465 -0.00928 C10Z 1 0.668359 0.555077 0.818809 -71.00000 0.10205 0.07019 = 0.03728 0.00242 -0.00394 0.00588 F3Z 5 0.705196 0.627246 0.750038 -71.00000 0.07135 0.09142 = 0.09445 -0.02107 -0.03073 -0.00603 F4Z 5 0.609611 0.624570 0.757189 -71.00000 0.20558 0.12405 = 0.04388 0.01634 0.01411 0.03032 F5Z 5 0.662203 0.614988 0.850456 -71.00000 0.12418 0.07075 = 0.05284 -0.00297 0.01097 -0.02162 F6Z 5 0.726355 0.524494 0.830054 -71.00000 0.08166 0.11911 = 0.07028 -0.00298 0.00755 -0.02163 F7Z 5 0.623043 0.505930 0.834452 -71.00000 0.14324 0.11058 = 0.05493 -0.02417 0.00789 -0.00359 PART 1 C9A 1 0.666905 0.569744 0.775383 71.00000 0.09117 0.05708 = 0.02524 0.00136 -0.00465 -0.00928 C10A 1 0.628098 0.639085 0.776002 71.00000 0.10205 0.07019 = 0.03728 0.00242 -0.00394 0.00588 F3A 5 0.729885 0.589714 0.772602 71.00000 0.07135 0.09142 = 0.09445 -0.02107 -0.03073 -0.00603 F4A 5 0.651214 0.532134 0.819954 71.00000 0.20558 0.12405 = 0.04388 0.01634 0.01411 0.03032 F5A 5 0.649278 0.689565 0.740610 71.00000 0.12418 0.07075 = 0.05284 -0.00297 0.01097 -0.02162 F6A 5 0.564479 0.629057 0.766490 71.00000 0.08166 0.11911 = 0.07028 -0.00298 0.00755 -0.02163 F7A 5 0.632810 0.670801 0.824262 71.00000 0.14324 0.11058 = 0.05493 -0.02417 0.00789 -0.00359 PART 0 C1A 1 0.722020 0.527297 0.583984 11.00000 0.02473 0.02025 = 0.05133 0.00147 -0.00985 -0.00030 C2A 1 0.713951 0.510457 0.638245 11.00000 0.03272 0.02833 = 0.04804 0.00470 -0.01082 -0.00170 AFIX 43 H2AA 2 0.742157 0.475325 0.654397 11.00000 -1.20000 AFIX 0 C3A 1 0.666522 0.543345 0.668419 11.00000 0.03736 0.02846 = 0.04644 0.00799 -0.00998 -0.00565 C4A 1 0.766681 0.483730 0.550579 11.00000 0.02186 0.01999 = 0.05787 0.00187 -0.01024 -0.00061 C5A 1 0.797344 0.410011 0.560651 11.00000 0.03310 0.03440 = 0.03845 -0.00082 -0.00094 -0.00051 AFIX 43 H5AA 2 0.795532 0.381717 0.592483 11.00000 -1.20000 AFIX 0 C6A 1 0.829737 0.390853 0.512975 11.00000 0.03310 0.03440 = 0.03845 -0.00082 -0.00094 -0.00051 AFIX 43 H6AA 2 0.853850 0.346068 0.509687 11.00000 -1.20000 AFIX 0 C7A 1 0.824490 0.439876 0.472251 11.00000 0.03310 0.03440 = 0.03845 -0.00082 -0.00094 -0.00051 AFIX 43 H7AA 2 0.844177 0.432663 0.438522 11.00000 -1.20000 AFIX 0 C8A 1 0.655763 0.515743 0.725350 11.00000 0.05533 0.03538 = 0.05791 0.01268 -0.01335 -0.00862 O1 4 0.681699 0.712416 0.507691 11.00000 0.02629 0.02086 = 0.04615 0.00621 -0.00214 0.00646 O2 4 0.718107 0.720932 0.614665 11.00000 0.02423 0.06449 = 0.04957 -0.01017 -0.00172 -0.00574 PART 1 S1 6 0.707571 0.707358 0.395753 21.00000 0.05992 0.09532 = 0.04849 0.01471 -0.00598 -0.01106 C5 1 0.828259 0.688633 0.424453 21.00000 0.07959 0.03153 = 0.05491 0.00639 0.00615 -0.00680 AFIX 43 H5A 2 0.866234 0.682156 0.445333 21.00000 -1.20000 AFIX 0 PART 2 S1' 6 0.840361 0.689945 0.423730 -21.00000 0.05992 0.09532 = 0.04849 0.01471 -0.00598 -0.01106 C5' 1 0.733819 0.726221 0.393785 -21.00000 0.07959 0.03153 = 0.05491 0.00639 0.00615 -0.00680 AFIX 43 H5'A 2 0.697712 0.758812 0.390926 -21.00000 -1.20000 AFIX 0 PART 0 C1 1 0.741548 0.712128 0.499510 11.00000 0.03430 0.01545 = 0.04851 0.00251 0.00215 0.00311 C2 1 0.789183 0.716357 0.539983 11.00000 0.02331 0.04143 = 0.05105 -0.00197 0.00224 0.00025 AFIX 43 H2A 2 0.833668 0.715268 0.530137 11.00000 -1.20000 AFIX 0 C3 1 0.773667 0.721951 0.592703 11.00000 0.02439 0.07866 = 0.04627 -0.00538 -0.00783 -0.00448 C4 1 0.763512 0.706053 0.444916 11.00000 0.04329 0.03230 = 0.04544 0.00554 -0.00070 -0.00134 C6 1 0.824872 0.682921 0.367302 11.00000 0.07695 0.05825 = 0.08371 0.00149 0.02610 -0.00110 AFIX 3 H6A 2 0.859002 0.671551 0.342662 11.00000 -1.20000 AFIX 0 C7 1 0.764599 0.691889 0.348060 11.00000 0.09332 0.09370 = 0.04624 0.00167 0.00810 -0.01470 AFIX 3 H7A 2 0.747279 0.680899 0.313550 11.00000 -1.20000 AFIX 0 PART 2 C8' 1 0.822739 0.766290 0.627430 51.00000 0.03071 0.03150 = 0.05753 0.00125 -0.00289 0.00309 C9' 1 0.836848 0.715735 0.676152 51.00000 0.04688 0.04641 = 0.03454 0.00666 -0.00437 -0.01166 C10' 1 0.898520 0.737395 0.708071 51.00000 0.05752 0.04510 = 0.05369 0.00082 -0.00701 -0.01628 F1' 5 0.882493 0.777147 0.607202 51.00000 0.02548 0.07517 = 0.06425 -0.01165 -0.00212 -0.00036 F2' 5 0.809527 0.831186 0.651853 51.00000 0.06979 0.04172 = 0.11718 0.04570 -0.02265 -0.00066 F3' 5 0.790750 0.751046 0.704393 51.00000 0.04491 0.11676 = 0.03917 0.02017 0.01573 -0.02283 F4' 5 0.840424 0.642444 0.654474 51.00000 0.06115 0.04139 = 0.09154 -0.04120 -0.03314 0.01677 F5' 5 0.900066 0.700359 0.754420 51.00000 0.06528 0.08852 = 0.05473 0.02184 -0.01566 -0.02567 F6' 5 0.953900 0.721246 0.682326 51.00000 0.06998 0.10521 = 0.03853 0.00631 -0.01080 -0.02142 F7' 5 0.900541 0.810282 0.719853 51.00000 0.06581 0.07455 = 0.08341 0.03435 -0.03431 -0.00349 PART 1 C8 1 0.831590 0.712291 0.631829 -51.00000 0.03071 0.03150 = 0.05753 0.00125 -0.00289 0.00309 C9 1 0.822673 0.767137 0.678958 -51.00000 0.04688 0.04641 = 0.03454 0.00666 -0.00437 -0.01166 C10 1 0.888303 0.781786 0.707413 -51.00000 0.05752 0.04510 = 0.05369 0.00082 -0.00701 -0.01628 F1 5 0.888418 0.729186 0.607971 -51.00000 0.02548 0.07517 = 0.06425 -0.01165 -0.00212 -0.00036 F2 5 0.837259 0.645784 0.656055 -51.00000 0.06979 0.04172 = 0.11718 0.04570 -0.02265 -0.00066 F3 5 0.782537 0.736431 0.715112 -51.00000 0.04491 0.11676 = 0.03917 0.02017 0.01573 -0.02283 F4 5 0.803802 0.832826 0.658392 -51.00000 0.06115 0.04139 = 0.09154 -0.04120 -0.03314 0.01677 F5 5 0.929003 0.825787 0.679898 -51.00000 0.06528 0.08852 = 0.05473 0.02184 -0.01566 -0.02567 F6 5 0.877037 0.816188 0.753874 -51.00000 0.06998 0.10521 = 0.03853 0.00631 -0.01080 -0.02142 F7 5 0.921052 0.719021 0.718400 -51.00000 0.06581 0.07455 = 0.08341 0.03435 -0.03431 -0.00349 PART 0 O1B 4 0.556314 0.763778 0.535242 11.00000 0.02096 0.02217 = 0.05488 -0.00465 -0.00374 0.00378 O2B 4 0.583389 0.764590 0.642698 11.00000 0.02945 0.03760 = 0.04600 -0.00231 0.00058 0.00445 S1B 6 0.520709 0.834228 0.436813 11.00000 0.05338 0.04736 = 0.05818 -0.00525 -0.02063 0.01127 F1B 5 0.532661 0.811028 0.732906 11.00000 0.11739 0.08546 = 0.05674 0.01162 0.04497 0.01429 F2B 5 0.485789 0.904603 0.694351 11.00000 0.06040 0.09814 = 0.07306 -0.03086 0.01715 0.03109 PART 1 F3B 5 0.616594 0.950888 0.662017 81.00000 0.09797 0.07356 = 0.07311 0.00476 -0.01787 -0.02637 F4B 5 0.643820 0.863659 0.724623 81.00000 0.04606 0.08942 = 0.05782 -0.02772 -0.00275 0.01236 F5B 5 0.563017 0.938481 0.787645 81.00000 0.08742 0.16429 = 0.09901 -0.05116 0.01928 0.04734 F7B 5 0.554736 1.029213 0.731964 81.00000 0.15215 0.12887 = 0.07773 -0.01567 -0.01313 0.02056 C10B 1 0.591312 0.970138 0.745181 81.00000 0.12594 0.12766 = 0.03735 -0.02079 0.01320 -0.00095 PART 2 F3H 5 0.595155 0.967806 0.670078 -81.00000 0.09797 0.07356 = 0.07311 0.00476 -0.01787 -0.02637 F4H 5 0.656741 0.876841 0.696012 -81.00000 0.04606 0.08942 = 0.05782 -0.02772 -0.00275 0.01236 F5H 5 0.547395 0.973351 0.776569 -81.00000 0.08742 0.16429 = 0.09901 -0.05116 0.01928 0.04734 F7H 5 0.620095 0.896617 0.794804 -81.00000 0.15215 0.12887 = 0.07773 -0.01567 -0.01313 0.02056 C10H 1 0.605934 0.950600 0.759636 -81.00000 0.12594 0.12766 = 0.03735 -0.02079 0.01320 -0.00095 PART 0 F6B 5 0.649105 0.996615 0.761350 11.00000 0.09562 0.16627 = 0.11360 -0.08008 -0.01816 -0.00796 C1B 1 0.523012 0.820626 0.545110 11.00000 0.01558 0.02244 = 0.05428 0.00462 0.00075 -0.00290 C2B 1 0.514018 0.849186 0.596873 11.00000 0.02463 0.03165 = 0.05391 0.00251 0.00929 0.00645 AFIX 43 H2BA 2 0.485332 0.889930 0.601904 11.00000 -1.20000 AFIX 0 C3B 1 0.545605 0.819714 0.640276 11.00000 0.02587 0.03635 = 0.04716 -0.00177 0.01326 -0.00366 C4B 1 0.496066 0.860466 0.499373 11.00000 0.01925 0.02122 = 0.05499 -0.00051 -0.00137 -0.00049 C5B 1 0.450823 0.923608 0.499578 11.00000 0.03976 0.02407 = 0.06815 0.02024 -0.01981 -0.00550 AFIX 43 H5BA 2 0.430608 0.945749 0.529575 11.00000 -1.20000 AFIX 0 C6B 1 0.443577 0.944840 0.444848 11.00000 0.04262 0.02869 = 0.08423 0.00366 -0.01236 0.00709 AFIX 43 H6BA 2 0.417037 0.985523 0.434490 11.00000 -1.20000 AFIX 0 C7B 1 0.476612 0.903722 0.408923 11.00000 0.05174 0.03922 = 0.06224 0.00660 -0.02447 0.00315 AFIX 43 H7BA 2 0.475274 0.912825 0.371769 11.00000 -1.20000 AFIX 0 C8B 1 0.538929 0.861060 0.693517 11.00000 0.05204 0.05815 = 0.04795 0.00379 0.01644 0.01505 C9B 1 0.599608 0.911703 0.705394 11.00000 0.06341 0.07242 = 0.04274 -0.01092 -0.00263 0.00990 N1 3 0.499551 0.634930 0.599492 11.00000 0.02956 0.03082 = 0.07309 0.00898 -0.00191 -0.00145 N2 3 0.561691 0.604616 0.507533 11.00000 0.03295 0.01847 = 0.05028 -0.00195 -0.01018 0.00228 C1P 1 0.469788 0.643861 0.646022 11.00000 0.04079 0.04937 = 0.08100 0.01441 0.01741 -0.00109 AFIX 43 H1PA 2 0.495154 0.652924 0.676856 11.00000 -1.20000 AFIX 0 C2P 1 0.401487 0.640232 0.650822 11.00000 0.04544 0.06428 = 0.11578 0.02251 0.03162 0.00378 AFIX 43 H2PA 2 0.381646 0.643991 0.684776 11.00000 -1.20000 AFIX 0 C3P 1 0.364870 0.631468 0.607269 11.00000 0.03129 0.04614 = 0.14609 0.01951 0.01636 -0.00094 AFIX 43 H3PA 2 0.318905 0.632280 0.610009 11.00000 -1.20000 AFIX 0 C4P 1 0.394236 0.621175 0.558015 11.00000 0.03049 0.02471 = 0.12354 0.00762 -0.01161 -0.00448 C5P 1 0.360180 0.610076 0.508942 11.00000 0.02951 0.03871 = 0.16226 -0.00177 -0.02791 -0.00311 AFIX 43 H5PA 2 0.314217 0.614029 0.508930 11.00000 -1.20000 AFIX 0 C6P 1 0.390063 0.594515 0.463513 11.00000 0.05186 0.02173 = 0.13368 0.00342 -0.05507 -0.00405 AFIX 43 H6PA 2 0.365231 0.586161 0.432288 11.00000 -1.20000 AFIX 0 C7P 1 0.459750 0.590211 0.461218 11.00000 0.05456 0.01840 = 0.08126 0.00333 -0.02963 -0.00175 C8P 1 0.493374 0.569835 0.416231 11.00000 0.07697 0.03163 = 0.08523 0.00992 -0.05439 -0.00896 AFIX 43 H8PA 2 0.470412 0.558541 0.384522 11.00000 -1.20000 AFIX 0 C9P 1 0.559780 0.565761 0.416954 11.00000 0.07302 0.03748 = 0.05720 -0.00216 -0.02626 0.00478 AFIX 43 H9PA 2 0.583325 0.550415 0.386423 11.00000 -1.20000 AFIX 0 C10P 1 0.592042 0.584986 0.464268 11.00000 0.04522 0.02697 = 0.05623 0.00411 -0.01945 -0.00011 AFIX 43 H10A 2 0.638114 0.583606 0.464727 11.00000 -1.20000 AFIX 0 C11P 1 0.463324 0.621762 0.555764 11.00000 0.02760 0.01812 = 0.09391 0.01266 -0.00935 -0.00436 C12P 1 0.496081 0.605695 0.507654 11.00000 0.03424 0.01358 = 0.07714 0.00259 -0.02343 -0.00075 HKLF 4 REM b_a.res in Pbca REM wR2 = 0.163083, GooF = S = 1.10024, Restrained GooF = 1.10015 for all data REM R1 = 0.070408 for 9531 Fo > 4sig(Fo) and 0.077778 for all 10719 data REM 743 parameters refined using 128 restraints END WGHT 0.0469 69.1851 REM Highest difference peak 2.020, deepest hole -1.503, 1-sigma level 0.131 Q1 1 0.6275 0.6661 0.5543 11.00000 0.05 2.02 Q2 1 0.6372 0.6573 0.6036 11.00000 0.05 1.24 Q3 1 0.6442 0.8336 0.7615 11.00000 0.05 1.23 Q4 1 0.8311 0.3994 0.4887 11.00000 0.05 1.15 Q5 1 0.7984 0.6777 0.7085 11.00000 0.05 0.91 Q6 1 0.5917 0.6930 0.5823 11.00000 0.05 0.82 Q7 1 0.4437 0.9386 0.5204 11.00000 0.05 0.81 Q8 1 0.7279 0.6168 0.4123 11.00000 0.05 0.76 Q9 1 0.6733 0.9414 0.7547 11.00000 0.05 0.76 Q10 1 0.6616 0.7087 0.3915 11.00000 0.05 0.74 Q11 1 0.5602 0.9174 0.7193 11.00000 0.05 0.74 Q12 1 0.8204 0.4386 0.4479 11.00000 0.05 0.72 Q13 1 0.6346 0.9199 0.6708 11.00000 0.05 0.72 Q14 1 0.8101 0.7252 0.4304 11.00000 0.05 0.72 Q15 1 0.6106 0.8239 0.4104 11.00000 0.05 0.69 Q16 1 0.6278 0.5219 0.8411 11.00000 0.05 0.68 Q17 1 0.6245 0.6173 0.8428 11.00000 0.05 0.66 Q18 1 0.7382 0.6121 0.7506 11.00000 0.05 0.65 Q19 1 0.9227 0.6515 0.7395 11.00000 0.05 0.64 Q20 1 0.8995 0.7747 0.7381 11.00000 0.05 0.63 Q21 1 0.6742 0.6365 0.7435 11.00000 0.05 0.62 Q22 1 0.6981 0.6115 0.8527 11.00000 0.05 0.62 Q23 1 0.4465 0.9312 0.4818 11.00000 0.05 0.60 Q24 1 0.4650 0.9030 0.5047 11.00000 0.05 0.58 Q25 1 0.3791 0.6258 0.4205 11.00000 0.05 0.57 Q26 1 0.8909 0.7556 0.7463 11.00000 0.05 0.57 Q27 1 0.6064 0.8003 0.7494 11.00000 0.05 0.56 Q28 1 0.7720 0.7654 0.3289 11.00000 0.05 0.56 Q29 1 0.4631 0.9372 0.4916 11.00000 0.05 0.56 Q30 1 0.5419 0.9281 0.7570 11.00000 0.05 0.55 Q31 1 0.9009 0.7727 0.5991 11.00000 0.05 0.55 Q32 1 0.7406 0.8007 0.4267 11.00000 0.05 0.55 Q33 1 0.5642 0.9639 0.6886 11.00000 0.05 0.54 Q34 1 0.8668 0.8002 0.6242 11.00000 0.05 0.54 Q35 1 0.4510 0.8718 0.7016 11.00000 0.05 0.53 Q36 1 0.6202 0.7158 0.5788 11.00000 0.05 0.53 Q37 1 0.7173 0.5642 0.8315 11.00000 0.05 0.53 Q38 1 0.6234 0.5244 0.7406 11.00000 0.05 0.52 Q39 1 0.8571 0.3240 0.4428 11.00000 0.05 0.52 Q40 1 0.3739 0.6008 0.5858 11.00000 0.05 0.52 ; _shelx_res_checksum 25883 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Eu1 Eu 0.61916(2) 0.67468(2) 0.58264(2) 0.03080(10) Uani 1 1 d . . . . . O1A O 0.6906(2) 0.5774(2) 0.56054(18) 0.0337(9) Uani 1 1 d . . . . . O2A O 0.6259(2) 0.5929(3) 0.6554(2) 0.0426(11) Uani 1 1 d . . . . . S1A S 0.77956(9) 0.51459(10) 0.48774(8) 0.0486(4) Uani 1 1 d . . . . . F1A F 0.5953(2) 0.4881(3) 0.7289(2) 0.0695(14) Uani 1 1 d D . . . . F2A F 0.6963(3) 0.4595(3) 0.73779(18) 0.0688(14) Uani 1 1 d D . . . . C9Z C 0.6591(11) 0.5759(14) 0.7593(6) 0.058(3) Uani 0.336(5) 1 d D . P A 2 C10Z C 0.6684(7) 0.5551(8) 0.8188(5) 0.070(4) Uani 0.336(5) 1 d D . P A 2 F3Z F 0.7052(9) 0.6272(11) 0.7500(8) 0.086(2) Uani 0.336(5) 1 d D . P A 2 F4Z F 0.6096(16) 0.6246(16) 0.7572(8) 0.125(4) Uani 0.336(5) 1 d D . P A 2 F5Z F 0.6622(8) 0.6150(7) 0.8505(6) 0.083(2) Uani 0.336(5) 1 d D . P A 2 F6Z F 0.7264(6) 0.5245(9) 0.8301(7) 0.090(3) Uani 0.336(5) 1 d D . P A 2 F7Z F 0.6230(7) 0.5059(9) 0.8345(8) 0.103(3) Uani 0.336(5) 1 d D . P A 2 C9A C 0.6669(5) 0.5697(8) 0.7754(4) 0.058(3) Uani 0.664(5) 1 d D . P A 1 C10A C 0.6281(4) 0.6391(5) 0.7760(3) 0.070(4) Uani 0.664(5) 1 d D . P A 1 F3A F 0.7299(4) 0.5897(6) 0.7726(4) 0.086(2) Uani 0.664(5) 1 d D . P A 1 F4A F 0.6512(8) 0.5321(7) 0.8200(4) 0.125(4) Uani 0.664(5) 1 d D . P A 1 F5A F 0.6493(4) 0.6896(4) 0.7406(2) 0.083(2) Uani 0.664(5) 1 d D . P A 1 F6A F 0.5645(4) 0.6291(6) 0.7665(3) 0.090(3) Uani 0.664(5) 1 d D . P A 1 F7A F 0.6328(5) 0.6708(6) 0.8243(2) 0.103(3) Uani 0.664(5) 1 d D . P A 1 C1A C 0.7220(3) 0.5273(3) 0.5840(3) 0.0321(12) Uani 1 1 d . . . . . C2A C 0.7140(3) 0.5105(3) 0.6382(3) 0.0364(13) Uani 1 1 d . . . . . H2AA H 0.742157 0.475325 0.654397 0.044 Uiso 1 1 calc R U . . . C3A C 0.6665(3) 0.5433(3) 0.6684(3) 0.0374(14) Uani 1 1 d . . . . . C4A C 0.7667(3) 0.4837(3) 0.5506(3) 0.0332(13) Uani 1 1 d . . . . . C5A C 0.7973(3) 0.4100(3) 0.5607(3) 0.0353(7) Uani 1 1 d . U . . . H5AA H 0.795532 0.381717 0.592483 0.042 Uiso 1 1 calc R U . . . C6A C 0.8297(3) 0.3909(4) 0.5130(2) 0.0353(7) Uani 1 1 d . U . . . H6AA H 0.853850 0.346068 0.509687 0.042 Uiso 1 1 calc R U . . . C7A C 0.8245(3) 0.4399(3) 0.4723(3) 0.0353(7) Uani 1 1 d . . . . . H7AA H 0.844177 0.432663 0.438522 0.042 Uiso 1 1 calc R U . . . C8A C 0.6558(2) 0.5157(3) 0.7254(3) 0.0495(18) Uani 1 1 d D . . . . O1 O 0.68170(19) 0.7124(2) 0.50769(17) 0.0311(9) Uani 1 1 d . . . . . O2 O 0.7181(2) 0.7209(3) 0.61466(19) 0.0461(12) Uani 1 1 d . . . . . S1 S 0.70757(14) 0.70736(19) 0.39575(10) 0.0679(10) Uani 0.859(8) 1 d D . P B 1 C5 C 0.8283(4) 0.6886(10) 0.4245(5) 0.055(3) Uani 0.859(8) 1 d D . P B 1 H5A H 0.866234 0.682156 0.445333 0.066 Uiso 0.859(8) 1 calc R U P B 1 S1' S 0.8404(7) 0.690(3) 0.4237(11) 0.0679(10) Uani 0.141(8) 1 d D . P B 2 C5' C 0.734(2) 0.726(3) 0.3938(4) 0.055(3) Uani 0.141(8) 1 d D . P B 2 H5'A H 0.697712 0.758812 0.390925 0.066 Uiso 0.141(8) 1 calc R U P B 2 C1 C 0.7415(3) 0.7121(3) 0.4995(3) 0.0328(12) Uani 1 1 d . . . . . C2 C 0.7892(3) 0.7164(4) 0.5400(3) 0.0386(14) Uani 1 1 d . . . . . H2A H 0.833668 0.715268 0.530137 0.046 Uiso 1 1 calc R U . . . C3 C 0.7737(3) 0.7220(5) 0.5927(3) 0.0498(18) Uani 1 1 d D . . . . C4 C 0.7635(3) 0.7061(4) 0.4449(2) 0.0403(14) Uani 1 1 d D . . . . C6 C 0.8249(5) 0.6829(5) 0.3673(4) 0.073(3) Uani 1 1 d D . . . . H6A H 0.859002 0.671551 0.342662 0.088 Uiso 1 1 d R U . B . C7 C 0.7646(6) 0.6919(6) 0.3481(4) 0.078(3) Uani 1 1 d D . . . . H7A H 0.747279 0.680899 0.313550 0.093 Uiso 1 1 d R U . B . C8' C 0.8227(6) 0.7663(9) 0.6274(5) 0.0399(19) Uani 0.287(4) 1 d D . P C 2 C9' C 0.8368(8) 0.7157(12) 0.6762(7) 0.043(2) Uani 0.287(4) 1 d D . P C 2 C10' C 0.8985(6) 0.7374(8) 0.7081(5) 0.052(3) Uani 0.287(4) 1 d D . P C 2 F1' F 0.8825(6) 0.7771(11) 0.6072(7) 0.0550(16) Uani 0.287(4) 1 d D . P C 2 F2' F 0.810(2) 0.8312(9) 0.6519(10) 0.076(3) Uani 0.287(4) 1 d D . P C 2 F3' F 0.7907(16) 0.7510(19) 0.7044(13) 0.067(2) Uani 0.287(4) 1 d D . P C 2 F4' F 0.840(2) 0.6424(13) 0.6545(13) 0.065(3) Uani 0.287(4) 1 d . . P C 2 F5' F 0.9001(8) 0.7004(8) 0.7544(5) 0.0695(19) Uani 0.287(4) 1 d D . P C 2 F6' F 0.9539(7) 0.7212(10) 0.6823(5) 0.071(2) Uani 0.287(4) 1 d D . P C 2 F7' F 0.9005(9) 0.8103(7) 0.7199(7) 0.075(2) Uani 0.287(4) 1 d D . P C 2 C8 C 0.8316(3) 0.7123(4) 0.6318(2) 0.0399(19) Uani 0.713(4) 1 d D . P C 1 C9 C 0.8227(3) 0.7671(4) 0.6790(2) 0.043(2) Uani 0.713(4) 1 d D . P C 1 C10 C 0.8883(3) 0.7818(3) 0.7074(2) 0.052(3) Uani 0.713(4) 1 d D . P C 1 F1 F 0.8884(2) 0.7292(4) 0.6080(3) 0.0550(16) Uani 0.713(4) 1 d D . P C 1 F2 F 0.8373(9) 0.6458(6) 0.6561(6) 0.076(3) Uani 0.713(4) 1 d D . P C 1 F3 F 0.7825(6) 0.7364(7) 0.7151(4) 0.067(2) Uani 0.713(4) 1 d D . P C 1 F4 F 0.8038(7) 0.8328(4) 0.6584(4) 0.065(3) Uani 0.713(4) 1 d D . P C 1 F5 F 0.9290(3) 0.8258(3) 0.6799(2) 0.0695(19) Uani 0.713(4) 1 d D . P C 1 F6 F 0.8770(3) 0.8162(4) 0.7539(2) 0.071(2) Uani 0.713(4) 1 d D . P C 1 F7 F 0.9211(3) 0.7190(3) 0.7184(3) 0.075(2) Uani 0.713(4) 1 d D . P C 1 O1B O 0.55631(18) 0.7638(2) 0.53524(18) 0.0327(9) Uani 1 1 d . . . . . O2B O 0.5834(2) 0.7646(2) 0.64270(18) 0.0377(10) Uani 1 1 d . . . . . S1B S 0.52071(10) 0.83423(11) 0.43681(8) 0.0530(5) Uani 1 1 d . . . . . F1B F 0.5327(3) 0.8110(3) 0.7329(2) 0.0865(19) Uani 1 1 d D . . . . F2B F 0.4858(2) 0.9046(3) 0.6944(2) 0.0772(16) Uani 1 1 d D . . . . F3B F 0.6166(14) 0.9509(14) 0.6620(8) 0.082(5) Uani 0.408(7) 1 d D U P D 1 F4B F 0.6438(6) 0.8637(7) 0.7246(5) 0.064(2) Uani 0.408(7) 1 d D U P D 1 F5B F 0.5630(6) 0.9385(9) 0.7876(8) 0.117(4) Uani 0.408(7) 1 d D U P D 1 F7B F 0.5547(6) 1.0292(9) 0.7320(6) 0.120(4) Uani 0.408(7) 1 d D U P D 1 C10B C 0.5913(5) 0.9701(7) 0.7452(6) 0.097(6) Uani 0.408(7) 1 d D . P D 1 F3H F 0.5952(9) 0.9678(8) 0.6701(6) 0.082(5) Uani 0.592(7) 1 d D U P D 2 F4H F 0.6567(3) 0.8768(6) 0.6960(4) 0.064(2) Uani 0.592(7) 1 d D U P D 2 F5H F 0.5474(6) 0.9734(9) 0.7766(7) 0.117(4) Uani 0.592(7) 1 d D U P D 2 F7H F 0.6201(7) 0.8966(8) 0.7948(5) 0.120(4) Uani 0.592(7) 1 d D U P D 2 C10H C 0.6059(7) 0.9506(11) 0.7596(6) 0.097(6) Uani 0.592(7) 1 d D . P D 2 F6B F 0.6491(3) 0.9966(5) 0.7613(3) 0.125(3) Uani 1 1 d D . . . . C1B C 0.5230(2) 0.8206(3) 0.5451(3) 0.0308(12) Uani 1 1 d . . . . . C2B C 0.5140(3) 0.8492(3) 0.5969(3) 0.0367(14) Uani 1 1 d . . . . . H2BA H 0.485332 0.889930 0.601904 0.044 Uiso 1 1 calc R U . . . C3B C 0.5456(3) 0.8197(4) 0.6403(3) 0.0365(13) Uani 1 1 d . . . . . C4B C 0.4961(3) 0.8605(3) 0.4994(3) 0.0318(12) Uani 1 1 d . . . . . C5B C 0.4508(3) 0.9236(3) 0.4996(3) 0.0440(17) Uani 1 1 d . . . . . H5BA H 0.430608 0.945749 0.529575 0.053 Uiso 1 1 calc R U . . . C6B C 0.4436(4) 0.9448(4) 0.4448(4) 0.0518(19) Uani 1 1 d . . . . . H6BA H 0.417037 0.985523 0.434490 0.062 Uiso 1 1 calc R U . . . C7B C 0.4766(4) 0.9037(4) 0.4089(3) 0.0511(18) Uani 1 1 d . . . . . H7BA H 0.475274 0.912825 0.371769 0.061 Uiso 1 1 calc R U . . . C8B C 0.5389(3) 0.8611(4) 0.6935(3) 0.0527(19) Uani 1 1 d D . . . . C9B C 0.5996(3) 0.9117(4) 0.7054(3) 0.060(2) Uani 1 1 d D . . . . N1 N 0.4996(3) 0.6349(3) 0.5995(3) 0.0445(14) Uani 1 1 d . . . . . N2 N 0.5617(2) 0.6046(3) 0.5075(2) 0.0339(11) Uani 1 1 d . . . . . C1P C 0.4698(4) 0.6439(4) 0.6460(4) 0.057(2) Uani 1 1 d . . . . . H1PA H 0.495154 0.652924 0.676856 0.068 Uiso 1 1 calc R U . . . C2P C 0.4015(4) 0.6402(5) 0.6508(5) 0.075(3) Uani 1 1 d . . . . . H2PA H 0.381646 0.643991 0.684776 0.090 Uiso 1 1 calc R U . . . C3P C 0.3649(4) 0.6315(5) 0.6073(5) 0.075(3) Uani 1 1 d . . . . . H3PA H 0.318905 0.632280 0.610009 0.089 Uiso 1 1 calc R U . . . C4P C 0.3942(3) 0.6212(4) 0.5580(4) 0.060(2) Uani 1 1 d . . . . . C5P C 0.3602(4) 0.6101(5) 0.5089(5) 0.077(3) Uani 1 1 d . . . . . H5PA H 0.314217 0.614029 0.508930 0.092 Uiso 1 1 calc R U . . . C6P C 0.3901(4) 0.5945(4) 0.4635(5) 0.069(3) Uani 1 1 d . . . . . H6PA H 0.365231 0.586161 0.432288 0.083 Uiso 1 1 calc R U . . . C7P C 0.4598(4) 0.5902(3) 0.4612(4) 0.051(2) Uani 1 1 d . . . . . C8P C 0.4934(5) 0.5698(4) 0.4162(4) 0.065(3) Uani 1 1 d . . . . . H8PA H 0.470412 0.558541 0.384522 0.078 Uiso 1 1 calc R U . . . C9P C 0.5598(4) 0.5658(4) 0.4170(3) 0.056(2) Uani 1 1 d . . . . . H9PA H 0.583325 0.550415 0.386423 0.067 Uiso 1 1 calc R U . . . C10P C 0.5920(3) 0.5850(3) 0.4643(3) 0.0428(16) Uani 1 1 d . . . . . H10A H 0.638114 0.583606 0.464727 0.051 Uiso 1 1 calc R U . . . C11P C 0.4633(3) 0.6218(3) 0.5558(4) 0.0465(18) Uani 1 1 d . . . . . C12P C 0.4961(3) 0.6057(3) 0.5077(3) 0.0417(16) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Eu1 0.02304(15) 0.02269(15) 0.04666(18) 0.00189(12) -0.00351(12) 0.00347(10) O1A 0.031(2) 0.025(2) 0.046(2) 0.0056(17) -0.0039(18) 0.0077(16) O2A 0.037(2) 0.037(2) 0.054(3) 0.009(2) 0.001(2) 0.0035(19) S1A 0.0415(9) 0.0323(8) 0.0720(12) 0.0026(8) 0.0053(8) 0.0068(7) F1A 0.071(3) 0.070(3) 0.068(3) 0.024(3) 0.001(2) -0.034(3) F2A 0.100(4) 0.059(3) 0.047(3) 0.014(2) -0.011(3) 0.020(3) C9Z 0.091(8) 0.057(6) 0.025(7) 0.001(5) -0.005(6) -0.009(5) C10Z 0.102(11) 0.070(8) 0.037(6) 0.002(6) -0.004(6) 0.006(8) F3Z 0.071(5) 0.091(7) 0.094(6) -0.021(5) -0.031(4) -0.006(4) F4Z 0.206(13) 0.124(9) 0.044(5) 0.016(5) 0.014(6) 0.030(9) F5Z 0.124(7) 0.071(5) 0.053(4) -0.003(3) 0.011(4) -0.022(5) F6Z 0.082(6) 0.119(7) 0.070(5) -0.003(5) 0.008(4) -0.022(5) F7Z 0.143(9) 0.111(8) 0.055(5) -0.024(5) 0.008(5) -0.004(6) C9A 0.091(8) 0.057(6) 0.025(7) 0.001(5) -0.005(6) -0.009(5) C10A 0.102(11) 0.070(8) 0.037(6) 0.002(6) -0.004(6) 0.006(8) F3A 0.071(5) 0.091(7) 0.094(6) -0.021(5) -0.031(4) -0.006(4) F4A 0.206(13) 0.124(9) 0.044(5) 0.016(5) 0.014(6) 0.030(9) F5A 0.124(7) 0.071(5) 0.053(4) -0.003(3) 0.011(4) -0.022(5) F6A 0.082(6) 0.119(7) 0.070(5) -0.003(5) 0.008(4) -0.022(5) F7A 0.143(9) 0.111(8) 0.055(5) -0.024(5) 0.008(5) -0.004(6) C1A 0.025(3) 0.020(2) 0.051(3) 0.001(2) -0.010(2) 0.000(2) C2A 0.033(3) 0.028(3) 0.048(4) 0.005(3) -0.011(3) -0.002(2) C3A 0.037(3) 0.028(3) 0.046(4) 0.008(3) -0.010(3) -0.006(2) C4A 0.022(3) 0.020(3) 0.058(4) 0.002(2) -0.010(2) -0.001(2) C5A 0.0331(9) 0.0344(9) 0.0385(9) -0.0008(7) -0.0009(7) -0.0005(7) C6A 0.0331(9) 0.0344(9) 0.0385(9) -0.0008(7) -0.0009(7) -0.0005(7) C7A 0.0331(9) 0.0344(9) 0.0385(9) -0.0008(7) -0.0009(7) -0.0005(7) C8A 0.055(4) 0.035(3) 0.058(4) 0.013(3) -0.013(4) -0.009(3) O1 0.0263(19) 0.0209(18) 0.046(2) 0.0062(17) -0.0021(17) 0.0065(15) O2 0.024(2) 0.064(3) 0.050(3) -0.010(2) -0.0017(19) -0.006(2) S1 0.0599(16) 0.095(2) 0.0485(14) 0.0147(13) -0.0060(11) -0.0111(14) C5 0.080(8) 0.032(4) 0.055(6) 0.006(4) 0.006(6) -0.007(6) S1' 0.0599(16) 0.095(2) 0.0485(14) 0.0147(13) -0.0060(11) -0.0111(14) C5' 0.080(8) 0.032(4) 0.055(6) 0.006(4) 0.006(6) -0.007(6) C1 0.034(3) 0.015(2) 0.049(3) 0.003(2) 0.002(3) 0.003(2) C2 0.023(3) 0.041(3) 0.051(4) -0.002(3) 0.002(3) 0.000(2) C3 0.024(3) 0.079(5) 0.046(4) -0.005(4) -0.008(3) -0.004(3) C4 0.043(4) 0.032(3) 0.045(4) 0.006(3) -0.001(3) -0.001(3) C6 0.077(6) 0.058(5) 0.084(7) 0.001(5) 0.026(5) -0.001(5) C7 0.093(8) 0.094(8) 0.046(5) 0.002(5) 0.008(5) -0.015(6) C8' 0.031(4) 0.031(4) 0.058(5) 0.001(4) -0.003(4) 0.003(3) C9' 0.047(5) 0.046(5) 0.035(4) 0.007(4) -0.004(4) -0.012(4) C10' 0.058(6) 0.045(6) 0.054(5) 0.001(5) -0.007(5) -0.016(6) F1' 0.025(2) 0.075(5) 0.064(3) -0.012(4) -0.002(2) 0.000(3) F2' 0.070(6) 0.042(4) 0.117(7) 0.046(5) -0.023(5) -0.001(4) F3' 0.045(4) 0.117(7) 0.039(6) 0.020(4) 0.016(3) -0.023(4) F4' 0.061(5) 0.041(4) 0.092(6) -0.041(4) -0.033(4) 0.017(3) F5' 0.065(4) 0.089(5) 0.055(4) 0.022(3) -0.016(3) -0.026(4) F6' 0.070(4) 0.105(6) 0.039(3) 0.006(3) -0.011(3) -0.021(4) F7' 0.066(4) 0.075(5) 0.083(5) 0.034(4) -0.034(4) -0.003(4) C8 0.031(4) 0.031(4) 0.058(5) 0.001(4) -0.003(4) 0.003(3) C9 0.047(5) 0.046(5) 0.035(4) 0.007(4) -0.004(4) -0.012(4) C10 0.058(6) 0.045(6) 0.054(5) 0.001(5) -0.007(5) -0.016(6) F1 0.025(2) 0.075(5) 0.064(3) -0.012(4) -0.002(2) 0.000(3) F2 0.070(6) 0.042(4) 0.117(7) 0.046(5) -0.023(5) -0.001(4) F3 0.045(4) 0.117(7) 0.039(6) 0.020(4) 0.016(3) -0.023(4) F4 0.061(5) 0.041(4) 0.092(6) -0.041(4) -0.033(4) 0.017(3) F5 0.065(4) 0.089(5) 0.055(4) 0.022(3) -0.016(3) -0.026(4) F6 0.070(4) 0.105(6) 0.039(3) 0.006(3) -0.011(3) -0.021(4) F7 0.066(4) 0.075(5) 0.083(5) 0.034(4) -0.034(4) -0.003(4) O1B 0.0210(18) 0.0222(18) 0.055(3) -0.0046(18) -0.0037(17) 0.0038(15) O2B 0.029(2) 0.038(2) 0.046(2) -0.0023(19) 0.0006(18) 0.0045(18) S1B 0.0534(11) 0.0474(10) 0.0582(11) -0.0052(8) -0.0206(9) 0.0113(8) F1B 0.117(5) 0.085(4) 0.057(3) 0.012(3) 0.045(3) 0.014(3) F2B 0.060(3) 0.098(4) 0.073(3) -0.031(3) 0.017(3) 0.031(3) F3B 0.098(11) 0.074(7) 0.073(5) 0.005(6) -0.018(5) -0.026(7) F4B 0.046(4) 0.089(5) 0.058(5) -0.028(5) -0.003(4) 0.012(3) F5B 0.087(6) 0.164(11) 0.099(7) -0.051(8) 0.019(6) 0.047(7) F7B 0.152(9) 0.129(8) 0.078(6) -0.016(6) -0.013(6) 0.021(7) C10B 0.126(15) 0.128(15) 0.037(10) -0.021(10) 0.013(10) -0.001(12) F3H 0.098(11) 0.074(7) 0.073(5) 0.005(6) -0.018(5) -0.026(7) F4H 0.046(4) 0.089(5) 0.058(5) -0.028(5) -0.003(4) 0.012(3) F5H 0.087(6) 0.164(11) 0.099(7) -0.051(8) 0.019(6) 0.047(7) F7H 0.152(9) 0.129(8) 0.078(6) -0.016(6) -0.013(6) 0.021(7) C10H 0.126(15) 0.128(15) 0.037(10) -0.021(10) 0.013(10) -0.001(12) F6B 0.096(5) 0.166(8) 0.114(6) -0.080(6) -0.018(4) -0.008(5) C1B 0.016(2) 0.022(3) 0.054(4) 0.005(2) 0.001(2) -0.003(2) C2B 0.025(3) 0.032(3) 0.054(4) 0.003(3) 0.009(3) 0.006(2) C3B 0.026(3) 0.036(3) 0.047(3) -0.002(3) 0.013(3) -0.004(2) C4B 0.019(2) 0.021(2) 0.055(4) -0.001(2) -0.001(2) 0.000(2) C5B 0.040(3) 0.024(3) 0.068(5) 0.020(3) -0.020(3) -0.006(3) C6B 0.043(4) 0.029(3) 0.084(6) 0.004(3) -0.012(4) 0.007(3) C7B 0.052(4) 0.039(4) 0.062(5) 0.007(3) -0.024(4) 0.003(3) C8B 0.052(4) 0.058(5) 0.048(4) 0.004(4) 0.016(3) 0.015(4) C9B 0.063(5) 0.072(6) 0.043(4) -0.011(4) -0.003(4) 0.010(4) N1 0.030(3) 0.031(3) 0.073(4) 0.009(3) -0.002(3) -0.001(2) N2 0.033(3) 0.018(2) 0.050(3) -0.002(2) -0.010(2) 0.0023(19) C1P 0.041(4) 0.049(4) 0.081(6) 0.014(4) 0.017(4) -0.001(3) C2P 0.045(5) 0.064(6) 0.116(8) 0.023(6) 0.032(5) 0.004(4) C3P 0.031(4) 0.046(5) 0.146(10) 0.020(5) 0.016(5) -0.001(3) C4P 0.030(3) 0.025(3) 0.124(8) 0.008(4) -0.012(4) -0.004(3) C5P 0.030(4) 0.039(4) 0.162(11) -0.002(6) -0.028(5) -0.003(3) C6P 0.052(5) 0.022(3) 0.134(9) 0.003(4) -0.055(6) -0.004(3) C7P 0.055(4) 0.018(3) 0.081(6) 0.003(3) -0.030(4) -0.002(3) C8P 0.077(6) 0.032(4) 0.085(6) 0.010(4) -0.054(5) -0.009(4) C9P 0.073(5) 0.037(4) 0.057(4) -0.002(3) -0.026(4) 0.005(4) C10P 0.045(4) 0.027(3) 0.056(4) 0.004(3) -0.019(3) 0.000(3) C11P 0.028(3) 0.018(3) 0.094(6) 0.013(3) -0.009(3) -0.004(2) C12P 0.034(3) 0.014(2) 0.077(5) 0.003(3) -0.023(3) -0.001(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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' 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 O2B Eu1 O2 78.83(16) . . ? O2B Eu1 O1A 150.01(15) . . ? O2 Eu1 O1A 78.52(16) . . ? O2B Eu1 O2A 86.99(16) . . ? O2 Eu1 O2A 84.43(17) . . ? O1A Eu1 O2A 71.48(15) . . ? O2B Eu1 O1B 71.73(15) . . ? O2 Eu1 O1B 114.00(16) . . ? O1A Eu1 O1B 136.23(15) . . ? O2A Eu1 O1B 147.44(15) . . ? O2B Eu1 O1 119.12(14) . . ? O2 Eu1 O1 72.60(16) . . ? O1A Eu1 O1 71.72(14) . . ? O2A Eu1 O1 139.65(14) . . ? O1B Eu1 O1 72.90(14) . . ? O2B Eu1 N2 132.29(15) . . ? O2 Eu1 N2 146.10(17) . . ? O1A Eu1 N2 75.47(15) . . ? O2A Eu1 N2 107.10(17) . . ? O1B Eu1 N2 73.12(14) . . ? O1 Eu1 N2 78.80(16) . . ? O2B Eu1 N1 77.60(17) . . ? O2 Eu1 N1 149.92(19) . . ? O1A Eu1 N1 115.27(16) . . ? O2A Eu1 N1 75.94(17) . . ? O1B Eu1 N1 75.59(16) . . ? O1 Eu1 N1 136.03(17) . . ? N2 Eu1 N1 63.08(19) . . ? C1A O1A Eu1 138.1(4) . . ? C3A O2A Eu1 132.9(4) . . ? C7A S1A C4A 92.4(3) . . ? F4Z C9Z F3Z 95(2) . . ? F4Z C9Z C8A 116.6(18) . . ? F3Z C9Z C8A 117.7(18) . . ? F4Z C9Z C10Z 106.7(19) . . ? F3Z C9Z C10Z 104.2(17) . . ? C8A C9Z C10Z 114.5(15) . . ? F7Z C10Z F5Z 106.7(5) . . ? F7Z C10Z F6Z 106.7(5) . . ? F5Z C10Z F6Z 106.6(5) . . ? F7Z C10Z C9Z 110.8(14) . . ? F5Z C10Z C9Z 111.5(15) . . ? F6Z C10Z C9Z 114.2(15) . . ? F3A C9A F4A 114.0(12) . . ? F3A C9A C10A 107.2(10) . . ? F4A C9A C10A 106.5(11) . . ? F3A C9A C8A 104.9(9) . . ? F4A C9A C8A 108.3(10) . . ? C10A C9A C8A 116.1(7) . . ? F6A C10A F5A 106.8(5) . . ? F6A C10A F7A 106.7(5) . . ? F5A C10A F7A 106.8(5) . . ? F6A C10A C9A 114.3(8) . . ? F5A C10A C9A 112.7(7) . . ? F7A C10A C9A 109.1(8) . . ? O1A C1A C2A 123.3(6) . . ? O1A C1A C4A 115.8(6) . . ? C2A C1A C4A 120.9(5) . . ? C3A C2A C1A 121.9(6) . . ? C3A C2A H2AA 119.1 . . ? C1A C2A H2AA 119.1 . . ? O2A C3A C2A 129.1(6) . . ? O2A C3A C8A 112.0(6) . . ? C2A C3A C8A 118.8(5) . . ? C1A C4A C5A 129.9(6) . . ? C1A C4A S1A 117.1(4) . . ? C5A C4A S1A 112.5(5) . . ? C6A C5A C4A 105.8(6) . . ? C6A C5A H5AA 127.1 . . ? C4A C5A H5AA 127.1 . . ? C7A C6A C5A 116.4(6) . . ? C7A C6A H6AA 121.8 . . ? C5A C6A H6AA 121.8 . . ? C6A C7A S1A 112.9(5) . . ? C6A C7A H7AA 123.6 . . ? S1A C7A H7AA 123.6 . . ? F1A C8A F2A 106.3(5) . . ? F1A C8A C9Z 107.2(11) . . ? F2A C8A C9Z 114.4(10) . . ? F1A C8A C3A 108.4(5) . . ? F2A C8A C3A 111.7(6) . . ? C9Z C8A C3A 108.6(7) . . ? F1A C8A C9A 107.7(6) . . ? F2A C8A C9A 100.5(6) . . ? C3A C8A C9A 121.1(5) . . ? C1 O1 Eu1 131.5(4) . . ? C3 O2 Eu1 129.7(4) . . ? C4 S1 C7 92.5(4) . . ? C6 C5 C4 108.8(9) . . ? C6 C5 H5A 125.6 . . ? C4 C5 H5A 125.6 . . ? C6 S1' C4 96.7(13) . . ? C7 C5' C4 114.0(10) . . ? C7 C5' H5'A 123.0 . . ? C4 C5' H5'A 123.0 . . ? O1 C1 C2 124.4(6) . . ? O1 C1 C4 117.6(5) . . ? C2 C1 C4 118.0(5) . . ? C3 C2 C1 122.6(6) . . ? C3 C2 H2A 118.7 . . ? C1 C2 H2A 118.7 . . ? O2 C3 C2 129.1(6) . . ? O2 C3 C8' 110.4(7) . . ? C2 C3 C8' 115.5(8) . . ? O2 C3 C8 114.4(6) . . ? C2 C3 C8 115.2(6) . . ? C1 C4 C5 129.3(7) . . ? C1 C4 C5' 132.9(10) . . ? C1 C4 S1 118.6(4) . . ? C5 C4 S1 111.5(7) . . ? C1 C4 S1' 127.0(11) . . ? C5' C4 S1' 98.9(17) . . ? C7 C6 C5 113.3(9) . . ? C7 C6 S1' 122.8(8) . . ? C7 C6 H6A 118.1 . . ? C5 C6 H6A 128.6 . . ? S1' C6 H6A 119.1 . . ? C6 C7 C5' 99.7(15) . . ? C6 C7 S1 113.8(8) . . ? C6 C7 H7A 130.2 . . ? C5' C7 H7A 130.0 . . ? S1 C7 H7A 114.5 . . ? F2' C8' F1' 103(2) . . ? F2' C8' C9' 100.6(16) . . ? F1' C8' C9' 102.2(15) . . ? F2' C8' C3 125(2) . . ? F1' C8' C3 117.1(11) . . ? C9' C8' C3 105.4(9) . . ? F3' C9' F4' 132(3) . . ? F3' C9' C10' 101(2) . . ? F4' C9' C10' 113(2) . . ? F3' C9' C8' 90.5(17) . . ? F4' C9' C8' 104.3(18) . . ? C10' C9' C8' 114.5(12) . . ? F5' C10' F6' 106.9(5) . . ? F5' C10' F7' 106.9(5) . . ? F6' C10' F7' 106.9(5) . . ? F5' C10' C9' 110.1(12) . . ? F6' C10' C9' 113.0(13) . . ? F7' C10' C9' 112.6(14) . . ? F2 C8 F1 109.0(10) . . ? F2 C8 C9 103.2(9) . . ? F1 C8 C9 107.4(5) . . ? F2 C8 C3 116.9(9) . . ? F1 C8 C3 111.0(5) . . ? C9 C8 C3 108.8(6) . . ? F3 C9 F4 116.2(10) . . ? F3 C9 C10 107.0(8) . . ? F4 C9 C10 106.3(7) . . ? F3 C9 C8 109.2(7) . . ? F4 C9 C8 107.3(5) . . ? C10 C9 C8 110.9(6) . . ? F6 C10 F7 107.1(4) . . ? F6 C10 F5 106.6(4) . . ? F7 C10 F5 106.7(4) . . ? F6 C10 C9 109.2(6) . . ? F7 C10 C9 112.9(5) . . ? F5 C10 C9 113.9(5) . . ? C1B O1B Eu1 138.2(4) . . ? C3B O2B Eu1 135.1(4) . . ? C7B S1B C4B 91.1(4) . . ? F5B C10B F7B 106.8(6) . . ? F5B C10B F6B 107.1(6) . . ? F7B C10B F6B 107.0(6) . . ? F5B C10B C9B 106.9(13) . . ? F7B C10B C9B 117.6(11) . . ? F6B C10B C9B 111.0(9) . . ? F6B C10H F5H 116.0(17) . . ? F6B C10H F7H 108.0(14) . . ? F5H C10H F7H 101.9(13) . . ? F6B C10H C9B 113.7(10) . . ? F5H C10H C9B 110.1(14) . . ? F7H C10H C9B 105.9(13) . . ? O1B C1B C2B 123.4(6) . . ? O1B C1B C4B 116.7(6) . . ? C2B C1B C4B 119.8(5) . . ? C3B C2B C1B 122.0(5) . . ? C3B C2B H2BA 119.0 . . ? C1B C2B H2BA 119.0 . . ? O2B C3B C2B 129.2(6) . . ? O2B C3B C8B 113.1(6) . . ? C2B C3B C8B 117.6(5) . . ? C1B C4B C5B 128.0(6) . . ? C1B C4B S1B 118.2(4) . . ? C5B C4B S1B 113.7(5) . . ? C6B C5B C4B 105.5(7) . . ? C6B C5B H5BA 127.2 . . ? C4B C5B H5BA 127.2 . . ? C7B C6B C5B 116.3(6) . . ? C7B C6B H6BA 121.8 . . ? C5B C6B H6BA 121.8 . . ? C6B C7B S1B 113.3(6) . . ? C6B C7B H7BA 123.3 . . ? S1B C7B H7BA 123.3 . . ? F1B C8B F2B 107.4(6) . . ? F1B C8B C3B 109.1(6) . . ? F2B C8B C3B 111.5(6) . . ? F1B C8B C9B 108.8(6) . . ? F2B C8B C9B 107.9(6) . . ? C3B C8B C9B 111.9(5) . . ? F4B C9B F3B 116.9(13) . . ? F3H C9B F4H 106.9(10) . . ? F4B C9B C10B 107.1(9) . . ? F3B C9B C10B 102.1(16) . . ? F3H C9B C10H 104.5(11) . . ? F4H C9B C10H 106.9(7) . . ? F4B C9B C8B 103.6(8) . . ? F3B C9B C8B 110.8(15) . . ? F3H C9B C8B 104.7(10) . . ? F4H C9B C8B 112.9(7) . . ? C10B C9B C8B 116.9(6) . . ? C10H C9B C8B 119.9(8) . . ? C1P N1 C11P 118.9(6) . . ? C1P N1 Eu1 123.1(5) . . ? C11P N1 Eu1 116.0(5) . . ? C10P N2 C12P 119.0(6) . . ? C10P N2 Eu1 121.8(4) . . ? C12P N2 Eu1 117.0(4) . . ? N1 C1P C2P 121.9(9) . . ? N1 C1P H1PA 119.1 . . ? C2P C1P H1PA 119.1 . . ? C3P C2P C1P 119.7(10) . . ? C3P C2P H2PA 120.1 . . ? C1P C2P H2PA 120.1 . . ? C2P C3P C4P 120.0(8) . . ? C2P C3P H3PA 120.0 . . ? C4P C3P H3PA 120.0 . . ? C3P C4P C11P 118.0(9) . . ? C3P C4P C5P 124.9(8) . . ? C11P C4P C5P 117.1(9) . . ? C6P C5P C4P 122.9(8) . . ? C6P C5P H5PA 118.5 . . ? C4P C5P H5PA 118.5 . . ? C5P C6P C7P 120.6(8) . . ? C5P C6P H6PA 119.7 . . ? C7P C6P H6PA 119.7 . . ? C8P C7P C12P 117.7(7) . . ? C8P C7P C6P 123.3(8) . . ? C12P C7P C6P 118.9(9) . . ? C9P C8P C7P 120.4(7) . . ? C9P C8P H8PA 119.8 . . ? C7P C8P H8PA 119.8 . . ? C8P C9P C10P 118.0(9) . . ? C8P C9P H9PA 121.0 . . ? C10P C9P H9PA 121.0 . . ? N2 C10P C9P 123.1(7) . . ? N2 C10P H10A 118.4 . . ? C9P C10P H10A 118.4 . . ? N1 C11P C12P 118.0(6) . . ? N1 C11P C4P 121.4(8) . . ? C12P C11P C4P 120.6(8) . . ? N2 C12P C11P 118.8(6) . . ? N2 C12P C7P 121.6(7) . . ? C11P C12P C7P 119.6(7) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Eu1 O2B 2.333(4) . ? Eu1 O2 2.345(4) . ? Eu1 O1A 2.353(4) . ? Eu1 O2A 2.353(5) . ? Eu1 O1B 2.381(4) . ? Eu1 O1 2.384(4) . ? Eu1 N2 2.562(5) . ? Eu1 N1 2.602(5) . ? O1A C1A 1.257(7) . ? O2A C3A 1.266(7) . ? S1A C7A 1.678(6) . ? S1A C4A 1.697(7) . ? F1A C8A 1.346(4) . ? F2A C8A 1.349(4) . ? C9Z F4Z 1.346(5) . ? C9Z F3Z 1.346(5) . ? C9Z C8A 1.38(3) . ? C9Z C10Z 1.555(7) . ? C10Z F7Z 1.345(5) . ? C10Z F5Z 1.346(5) . ? C10Z F6Z 1.346(5) . ? C9A F3A 1.349(5) . ? C9A F4A 1.350(5) . ? C9A C10A 1.482(18) . ? C9A C8A 1.607(15) . ? C10A F6A 1.345(5) . ? C10A F5A 1.345(5) . ? C10A F7A 1.346(5) . ? C1A C2A 1.409(9) . ? C1A C4A 1.473(8) . ? C2A C3A 1.372(9) . ? C2A H2AA 0.9500 . ? C3A C8A 1.533(9) . ? C4A C5A 1.490(8) . ? C5A C6A 1.416(9) . ? C5A H5AA 0.9500 . ? C6A C7A 1.356(9) . ? C6A H6AA 0.9500 . ? C7A H7AA 0.9500 . ? O1 C1 1.251(7) . ? O2 C3 1.272(8) . ? S1 C4 1.692(4) . ? S1 C7 1.703(10) . ? C5 C6 1.444(10) . ? C5 C4 1.464(4) . ? C5 H5A 0.9500 . ? S1' C6 1.46(4) . ? S1' C4 1.696(5) . ? C5' C7 1.452(10) . ? C5' C4 1.471(4) . ? C5' H5'A 0.9500 . ? C1 C2 1.417(9) . ? C1 C4 1.451(8) . ? C2 C3 1.369(10) . ? C2 H2A 0.9500 . ? C3 C8' 1.557(7) . ? C3 C8 1.557(6) . ? C6 C7 1.343(15) . ? C6 H6A 0.9599 . ? C7 H7A 0.9599 . ? C8' F2' 1.347(5) . ? C8' F1' 1.347(5) . ? C8' C9' 1.554(7) . ? C9' F3' 1.346(4) . ? C9' F4' 1.43(3) . ? C9' C10' 1.553(7) . ? C10' F5' 1.344(5) . ? C10' F6' 1.344(5) . ? C10' F7' 1.345(5) . ? C8 F2 1.348(4) . ? C8 F1 1.351(4) . ? C8 C9 1.554(6) . ? C9 F3 1.348(4) . ? C9 F4 1.347(4) . ? C9 C10 1.553(6) . ? C10 F6 1.343(3) . ? C10 F7 1.344(3) . ? C10 F5 1.345(3) . ? O1B C1B 1.256(7) . ? O2B C3B 1.262(7) . ? S1B C7B 1.697(7) . ? S1B C4B 1.721(7) . ? F1B C8B 1.345(4) . ? F2B C8B 1.347(4) . ? F3B C9B 1.346(5) . ? F4B C9B 1.346(5) . ? F5B C10B 1.344(5) . ? F7B C10B 1.344(5) . ? C10B F6B 1.346(5) . ? C10B C9B 1.462(15) . ? F3H C9B 1.348(5) . ? F4H C9B 1.355(4) . ? F5H C10H 1.343(5) . ? F7H C10H 1.346(5) . ? C10H F6B 1.22(2) . ? C10H C9B 1.54(2) . ? C1B C2B 1.413(9) . ? C1B C4B 1.465(9) . ? C2B C3B 1.378(9) . ? C2B H2BA 0.9500 . ? C3B C8B 1.539(10) . ? C4B C5B 1.469(8) . ? C5B C6B 1.438(11) . ? C5B H5BA 0.9500 . ? C6B C7B 1.352(11) . ? C6B H6BA 0.9500 . ? C7B H7BA 0.9500 . ? C8B C9B 1.576(12) . ? N1 C1P 1.332(10) . ? N1 C11P 1.351(10) . ? N2 C10P 1.305(9) . ? N2 C12P 1.352(8) . ? C1P C2P 1.414(11) . ? C1P H1PA 0.9500 . ? C2P C3P 1.340(15) . ? C2P H2PA 0.9500 . ? C3P C4P 1.392(15) . ? C3P H3PA 0.9500 . ? C4P C11P 1.425(9) . ? C4P C5P 1.435(14) . ? C5P C6P 1.329(15) . ? C5P H5PA 0.9500 . ? C6P C7P 1.440(11) . ? C6P H6PA 0.9500 . ? C7P C8P 1.377(13) . ? C7P C12P 1.416(10) . ? C8P C9P 1.371(12) . ? C8P H8PA 0.9500 . ? C9P C10P 1.407(10) . ? C9P H9PA 0.9500 . ? C10P H10A 0.9500 . ? C11P C12P 1.416(11) . ?