#------------------------------------------------------------------------------ #$Date: 2017-04-20 05:33:34 +0300 (Thu, 20 Apr 2017) $ #$Revision: 195613 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/27/7042725.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_7042725 loop_ _publ_author_name 'Casanovas, Berta' 'Zinna, Francesco' 'Di Bari, Lorenzo' 'El Fallah, M. Salah' 'Font-Bard\'ia, Merc\`e' 'Vicente, Ramon' _publ_section_title ; Circularly Polarized Luminescence on dinuclear Tb(III) and Eu(III) complexes with (S-) and (R-) 2-Phenylpropionate ; _journal_name_full 'Dalton Trans.' _journal_paper_doi 10.1039/C6DT04686J _journal_year 2017 _chemical_absolute_configuration rmad _chemical_formula_sum 'C201 H190 Eu4 N8 O34' _chemical_formula_weight 3869.44 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2017-02-24 deposited with the CCDC. 2017-04-19 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 100.137(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 17.5649(9) _cell_length_b 19.2624(10) _cell_length_c 26.7346(12) _cell_measurement_reflns_used 9442 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.02 _cell_measurement_theta_min 2.35 _cell_volume 8904.2(8) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014 (Sheldrick 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0870 _diffrn_reflns_av_unetI/netI 0.0886 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_number 54543 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.572 _diffrn_reflns_theta_min 2.103 _exptl_absorpt_coefficient_mu 1.467 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.6625 _exptl_absorpt_correction_type multi-scan' _exptl_absorpt_process_details sadabs _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.443 _exptl_crystal_description prism _exptl_crystal_F_000 3952 _exptl_crystal_preparation ', Magnetic properties,Luminescent' _exptl_crystal_size_max 0.669 _exptl_crystal_size_mid 0.240 _exptl_crystal_size_min 0.209 _refine_diff_density_max 1.132 _refine_diff_density_min -0.837 _refine_diff_density_rms 0.088 _refine_ls_abs_structure_details ; Flack x determined using 16039 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.0032(19) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.941 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 2186 _refine_ls_number_reflns 54543 _refine_ls_number_restraints 960 _refine_ls_restrained_S_all 0.941 _refine_ls_R_factor_all 0.0596 _refine_ls_R_factor_gt 0.0283 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0095P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0457 _refine_ls_wR_factor_ref 0.0493 _reflns_Friedel_coverage 0.946 _reflns_Friedel_fraction_full 0.999 _reflns_Friedel_fraction_max 0.997 _reflns_number_gt 39990 _reflns_number_total 54543 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c6dt04686j2.cif _cod_data_source_block S-2 _cod_database_code 7042725 _shelx_shelxl_version_number 2016/6 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; TITL mo_IBBTB140_0m_a.res in P2( New: P21 mo_ibbtb140_0m_aA.res created by SHELXL-2016/6 at 15:12:11 on 22-Feb-2017 CELL 0.71073 17.5649 19.2624 26.7346 90.000 100.137 90.000 ZERR 2 0.0009 0.0010 0.0012 0.000 0.002 0.000 LATT -1 SYMM - X , 0.50000 + Y , - Z SFAC C H Eu N O UNIT 402 380 8 16 68 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! L.S. 10 FMAP 2 PLAN 200 OMIT -4 3 2 OMIT -2 0 1 OMIT -4 -3 2 EQIV $1 X, 1 + Y, Z EQIV $2 1+X, Y, Z DFIX 1.55 0.01 C19K C20K DFIX 1.48 0.01 C20K C21K DFIX 0.8 0.001 O1L H1OL DFIX 1.8 0.01 H1OL O9A_$1 DFIX 0.8 0.001 O3L H3OL DFIX 1.8 0.01 H3OL O11A DFIX 0.8 0.001 O5L H5OL DFIX 1.8 0.01 H5OL O9B DFIX 0.8 0.001 O5K H5OK DFIX 1.8 0.1 H5OK O9B DFIX 0.8 0.001 O7L H7OL DFIX 1.8 0.01 H7OL O11B DFIX 0.8 0.001 O9L H9OL DFIX 1.8 0.01 H9OL O12B_$2 DFIX 2.2 0.01 H55B H5OK EADP C52D C53D EADP C22L C22K EADP C20L C20K EADP C21L C21K DELU DELU 0.001 o2l c1l C2A C3A C29B C30B C38L C39L C20L C21L ACTA WGHT 0.009500 FVAR 9.73089 0.79327 0.66502 EU1A 3 0.694123 -0.011587 0.184004 11.00000 0.01737 0.01575 = 0.01278 0.00045 0.00248 -0.00005 EU2A 3 0.809443 0.025202 0.071906 11.00000 0.01720 0.01672 = 0.01251 0.00124 0.00262 -0.00039 O1A 5 0.804192 -0.081918 0.190872 11.00000 0.03784 0.03704 = 0.02851 0.00673 0.00935 0.00324 O2A 5 0.864510 -0.069072 0.124565 11.00000 0.03527 0.03648 = 0.02385 0.00164 0.00640 -0.00237 O3A 5 0.816461 0.064713 0.156564 11.00000 0.03716 0.03292 = 0.02575 -0.00121 0.00363 -0.00216 O4A 5 0.790656 0.059060 0.234268 11.00000 0.04064 0.03831 = 0.02891 -0.00311 0.00834 -0.00833 O5A 5 0.642802 0.082111 0.131589 11.00000 0.04009 0.03359 = 0.02428 0.00419 0.00743 0.00566 O6A 5 0.698963 0.095317 0.063325 11.00000 0.03359 0.03386 = 0.03112 -0.00007 0.00526 0.00259 O7A 5 0.697776 -0.044705 0.099902 11.00000 0.03536 0.02917 = 0.02679 0.00035 0.00377 0.00198 O8A 5 0.718109 -0.056464 0.021948 11.00000 0.03845 0.03746 = 0.02767 0.00146 0.00865 -0.00444 O9A 5 0.637421 -0.130152 0.181579 11.00000 0.03545 0.03199 = 0.02838 -0.00005 0.00301 -0.00069 O10A 5 0.556567 -0.043622 0.177077 11.00000 0.03542 0.03184 = 0.04174 -0.00025 0.00534 -0.00022 O11A 5 0.856752 0.145045 0.063555 11.00000 0.03514 0.03530 = 0.02857 0.00018 0.00664 -0.00162 O12A 5 0.945141 0.062472 0.079559 11.00000 0.03544 0.03769 = 0.03510 -0.00167 0.00863 -0.00374 N1A 4 0.697161 -0.057253 0.275316 11.00000 0.03149 0.02893 = 0.02998 0.00186 0.00328 -0.00179 N2A 4 0.635997 0.068869 0.244463 11.00000 0.03438 0.03151 = 0.03048 -0.00009 0.00542 0.00014 N3A 4 0.877408 -0.050939 0.011312 11.00000 0.03261 0.03708 = 0.02690 0.00519 0.00397 0.00734 N4A 4 0.794373 0.064533 -0.021878 11.00000 0.03383 0.02799 = 0.02594 0.00034 0.00586 0.00312 C1A 1 0.859558 -0.091995 0.168164 11.00000 0.03381 0.03411 = 0.03159 0.00427 0.00451 -0.00250 C2A 1 0.926087 -0.135304 0.196189 11.00000 0.04485 0.04026 = 0.04052 0.01088 0.00850 0.00352 AFIX 13 H2A 2 0.901598 -0.171754 0.213436 11.00000 -1.20000 AFIX 0 C3A 1 0.972420 -0.173191 0.162606 11.00000 0.04494 0.04541 = 0.04687 0.00488 0.00157 0.01147 AFIX 137 H3AA 2 0.938316 -0.200123 0.138014 11.00000 -1.50000 H3AB 2 1.008845 -0.203425 0.182940 11.00000 -1.50000 H3AC 2 0.999699 -0.140228 0.145411 11.00000 -1.50000 AFIX 0 PART 1 C4A 1 0.972009 -0.098822 0.234610 21.00000 0.03422 0.04897 = 0.02963 -0.00184 0.00548 0.00441 C5A 1 0.989658 -0.028238 0.230955 21.00000 0.05040 0.05552 = 0.04453 0.00870 -0.00945 0.00009 AFIX 43 H5A 2 0.971849 -0.004766 0.200763 21.00000 -1.20000 AFIX 0 C6A 1 1.032299 0.006903 0.270567 21.00000 0.04903 0.04007 = 0.06266 -0.00333 -0.00168 0.00132 AFIX 43 H6A 2 1.041961 0.053953 0.267008 21.00000 -1.20000 AFIX 0 C7A 1 1.060561 -0.024909 0.314492 21.00000 0.05379 0.04990 = 0.04378 -0.01577 0.00914 -0.00305 AFIX 43 H7A 2 1.089547 -0.000397 0.341227 21.00000 -1.20000 AFIX 0 C8A 1 1.045901 -0.094403 0.319274 21.00000 0.05188 0.06247 = 0.03365 0.00224 0.00437 -0.00228 AFIX 43 H8A 2 1.065671 -0.117159 0.349449 21.00000 -1.20000 AFIX 0 C9A 1 1.002300 -0.130933 0.279993 21.00000 0.04585 0.04374 = 0.04137 0.00816 0.00557 -0.01076 AFIX 43 H9A 2 0.993120 -0.177960 0.284104 21.00000 -1.20000 AFIX 66 PART 2 EADP C4C C5C C6C C7C C8C C9C C4C 1 0.989355 -0.073258 0.225590 -21.00000 0.04444 0.06541 = 0.06102 0.00071 -0.01556 0.00324 C5C 1 1.020955 -0.021848 0.199021 -21.00000 0.04444 0.06541 = 0.06102 0.00071 -0.01556 0.00324 AFIX 43 H5C 2 1.008276 -0.019936 0.163777 -21.00000 -1.20000 AFIX 65 C6C 1 1.071505 0.026705 0.225128 -21.00000 0.04444 0.06541 = 0.06102 0.00071 -0.01556 0.00324 AFIX 43 H6C 2 1.092648 0.061102 0.207352 -21.00000 -1.20000 AFIX 65 C7C 1 1.090456 0.023849 0.277805 -21.00000 0.04444 0.06541 = 0.06102 0.00071 -0.01556 0.00324 AFIX 43 H7C 2 1.124278 0.056334 0.295272 -21.00000 -1.20000 AFIX 65 C8C 1 1.058856 -0.027561 0.304375 -21.00000 0.04444 0.06541 = 0.06102 0.00071 -0.01556 0.00324 AFIX 43 H8C 2 1.071535 -0.029472 0.339619 -21.00000 -1.20000 AFIX 65 C9C 1 1.008306 -0.076115 0.278268 -21.00000 0.04444 0.06541 = 0.06102 0.00071 -0.01556 0.00324 AFIX 43 H9C 2 0.987163 -0.110512 0.296045 -21.00000 -1.20000 AFIX 0 PART 0 C10A 1 0.827337 0.085181 0.202962 11.00000 0.04093 0.03425 = 0.03029 0.00053 0.00556 -0.00142 C11A 1 0.881689 0.143810 0.222401 11.00000 0.03902 0.04102 = 0.02473 0.00139 0.00017 -0.00734 AFIX 13 H11A 2 0.911082 0.129641 0.255433 11.00000 -1.20000 AFIX 0 C12A 1 0.940228 0.163059 0.188123 11.00000 0.04487 0.04922 = 0.04416 -0.00675 0.00888 -0.00468 AFIX 137 H12A 2 0.913485 0.183880 0.157368 11.00000 -1.50000 H12B 2 0.966463 0.121946 0.180021 11.00000 -1.50000 H12C 2 0.977268 0.195364 0.205588 11.00000 -1.50000 AFIX 66 C13A 1 0.833526 0.207225 0.231173 11.00000 0.03820 0.04626 = 0.02981 -0.00188 0.00521 -0.00772 C14A 1 0.773467 0.229652 0.193678 11.00000 0.05271 0.04793 = 0.04734 -0.00833 0.00577 -0.00748 AFIX 43 H14A 2 0.762778 0.206375 0.162760 11.00000 -1.20000 AFIX 65 C15A 1 0.729384 0.286870 0.202393 11.00000 0.04644 0.04071 = 0.05902 -0.00119 -0.00226 -0.00258 AFIX 43 H15A 2 0.689201 0.301875 0.177306 11.00000 -1.20000 AFIX 65 C16A 1 0.745360 0.321661 0.248603 11.00000 0.05761 0.03408 = 0.06683 -0.00431 0.02131 0.00387 AFIX 43 H16A 2 0.715866 0.359944 0.254434 11.00000 -1.20000 AFIX 65 C17A 1 0.805419 0.299235 0.286099 11.00000 0.05476 0.03958 = 0.04291 -0.00426 0.01417 0.00180 AFIX 43 H17A 2 0.816108 0.322513 0.317016 11.00000 -1.20000 AFIX 65 C18A 1 0.849502 0.242017 0.277384 11.00000 0.04186 0.04156 = 0.03644 0.00184 0.00409 -0.00297 AFIX 43 H18A 2 0.889685 0.227013 0.302471 11.00000 -1.20000 AFIX 0 C19A 1 0.642852 0.103228 0.087557 11.00000 0.03712 0.03483 = 0.03137 0.00295 0.00916 -0.00255 C20A 1 0.570834 0.139108 0.059779 11.00000 0.03827 0.04591 = 0.03127 0.00335 0.00444 -0.00030 AFIX 13 H20A 2 0.586024 0.163744 0.031004 11.00000 -1.20000 AFIX 0 C21A 1 0.513153 0.083081 0.037295 11.00000 0.05401 0.06707 = 0.05472 -0.00966 0.00150 0.01236 AFIX 137 H21A 2 0.465796 0.104571 0.021256 11.00000 -1.50000 H21B 2 0.503009 0.052851 0.063907 11.00000 -1.50000 H21C 2 0.534440 0.056646 0.012607 11.00000 -1.50000 AFIX 66 C22A 1 0.538403 0.192014 0.090527 11.00000 0.03941 0.05033 = 0.03517 0.00016 -0.00285 0.00706 C23A 1 0.564518 0.259528 0.086357 11.00000 0.05162 0.05550 = 0.05409 -0.00623 -0.00112 0.00586 AFIX 43 H23A 2 0.600110 0.269076 0.065316 11.00000 -1.20000 AFIX 65 C24A 1 0.537436 0.312771 0.113637 11.00000 0.07017 0.06358 = 0.06921 -0.00997 -0.00601 0.01312 AFIX 43 H24A 2 0.554909 0.357942 0.110847 11.00000 -1.20000 AFIX 65 C25A 1 0.484240 0.298500 0.145086 11.00000 0.05830 0.08327 = 0.05933 -0.02128 -0.01019 0.02873 AFIX 43 H25A 2 0.466121 0.334124 0.163337 11.00000 -1.20000 AFIX 65 C26A 1 0.458124 0.230987 0.149256 11.00000 0.05208 0.08814 = 0.05631 0.00627 0.01118 0.02153 AFIX 43 H26A 2 0.422533 0.221439 0.170297 11.00000 -1.20000 AFIX 65 C27A 1 0.485205 0.177743 0.121977 11.00000 0.05313 0.08215 = 0.04647 0.00266 0.00689 0.01100 AFIX 43 H27A 2 0.467732 0.132572 0.124767 11.00000 -1.20000 AFIX 0 C28A 1 0.686888 -0.077900 0.058874 11.00000 0.03252 0.03934 = 0.03107 0.00138 0.00448 0.00187 C29A 1 0.638038 -0.143140 0.051093 11.00000 0.03643 0.03923 = 0.03338 0.00655 0.00834 -0.00128 AFIX 13 H29A 2 0.629071 -0.157626 0.084713 11.00000 -1.20000 AFIX 0 C30A 1 0.558166 -0.122630 0.019941 11.00000 0.04701 0.04291 = 0.04307 -0.00728 0.01085 -0.00735 AFIX 137 H30A 2 0.563127 -0.114437 -0.014760 11.00000 -1.50000 H30B 2 0.540016 -0.081179 0.033957 11.00000 -1.50000 H30C 2 0.521929 -0.159581 0.021348 11.00000 -1.50000 AFIX 0 C31A 1 0.681093 -0.201540 0.030829 11.00000 0.03626 0.03819 = 0.03470 0.00195 0.00790 -0.00484 C32A 1 0.756396 -0.216099 0.054069 11.00000 0.05316 0.03710 = 0.03755 -0.00575 0.00288 -0.00399 AFIX 43 H32A 2 0.779747 -0.189350 0.081479 11.00000 -1.20000 AFIX 0 C33A 1 0.796708 -0.269391 0.037110 11.00000 0.03864 0.04197 = 0.05739 0.00106 -0.00110 0.00185 AFIX 43 H33A 2 0.847147 -0.278457 0.053103 11.00000 -1.20000 AFIX 0 C34A 1 0.763315 -0.309719 -0.003404 11.00000 0.04806 0.03845 = 0.06372 -0.01192 0.01428 -0.00081 AFIX 43 H34A 2 0.790333 -0.346667 -0.014282 11.00000 -1.20000 AFIX 0 C35A 1 0.689692 -0.294593 -0.027447 11.00000 0.05275 0.04488 = 0.05112 -0.01857 0.00217 -0.00339 AFIX 43 H35A 2 0.667163 -0.320042 -0.055773 11.00000 -1.20000 AFIX 0 C36A 1 0.649325 -0.241876 -0.009660 11.00000 0.03108 0.04335 = 0.04541 -0.00434 0.00158 -0.00480 AFIX 43 H36A 2 0.598760 -0.233237 -0.025599 11.00000 -1.20000 AFIX 0 C37A 1 0.570351 -0.107028 0.183247 11.00000 0.03847 0.03657 = 0.02574 -0.00095 0.00304 -0.00267 C38A 1 0.507097 -0.156392 0.192449 11.00000 0.04629 0.04746 = 0.03368 0.00537 0.00596 -0.00647 AFIX 13 H38A 2 0.532528 -0.197003 0.210121 11.00000 -1.20000 AFIX 0 C39A 1 0.457369 -0.124052 0.227309 11.00000 0.05987 0.07985 = 0.04090 -0.00753 0.01589 -0.02190 AFIX 137 H39A 2 0.433794 -0.082424 0.212040 11.00000 -1.50000 H39B 2 0.489043 -0.113005 0.259370 11.00000 -1.50000 H39C 2 0.417836 -0.156283 0.232555 11.00000 -1.50000 AFIX 0 C40A 1 0.460129 -0.182406 0.141169 11.00000 0.04356 0.03364 = 0.03515 -0.00086 0.00538 -0.00787 C41A 1 0.394071 -0.150231 0.117418 11.00000 0.04867 0.04763 = 0.04531 -0.00341 0.00765 0.00028 AFIX 43 H41A 2 0.376108 -0.111381 0.132417 11.00000 -1.20000 AFIX 0 C42A 1 0.353621 -0.174058 0.071843 11.00000 0.04450 0.06727 = 0.04471 0.00356 0.00212 -0.00044 AFIX 43 H42A 2 0.308237 -0.152162 0.056611 11.00000 -1.20000 AFIX 0 C43A 1 0.380850 -0.230168 0.049256 11.00000 0.05494 0.05923 = 0.03423 -0.00082 0.00390 -0.01572 AFIX 43 H43A 2 0.353867 -0.246333 0.018389 11.00000 -1.20000 AFIX 0 C44A 1 0.447263 -0.262854 0.071455 11.00000 0.06474 0.03982 = 0.04266 -0.00916 0.01406 -0.00649 AFIX 43 H44A 2 0.465477 -0.301048 0.055840 11.00000 -1.20000 AFIX 0 C45A 1 0.487179 -0.238632 0.117372 11.00000 0.03676 0.04290 = 0.04840 0.00567 0.00285 0.00059 AFIX 43 H45A 2 0.532737 -0.260429 0.132401 11.00000 -1.20000 AFIX 0 C46A 1 0.925914 0.124064 0.066984 11.00000 0.04965 0.04349 = 0.03247 -0.00777 0.01501 -0.01038 C47A 1 0.985777 0.173733 0.051745 11.00000 0.04297 0.03660 = 0.04153 -0.00685 0.00840 -0.00183 AFIX 13 H47A 2 0.965972 0.221201 0.052605 11.00000 -1.20000 AFIX 0 C48A 1 1.063570 0.169341 0.088832 11.00000 0.05435 0.07080 = 0.04246 -0.00657 0.01950 -0.01559 AFIX 137 H48A 2 1.080699 0.121951 0.091715 11.00000 -1.50000 H48B 2 1.057019 0.186135 0.121616 11.00000 -1.50000 H48C 2 1.101397 0.197206 0.076240 11.00000 -1.50000 AFIX 0 C49A 1 0.991408 0.155734 -0.004057 11.00000 0.04668 0.03426 = 0.03913 -0.00316 0.01191 -0.01048 C50A 1 1.039087 0.103329 -0.014109 11.00000 0.04118 0.05488 = 0.03697 0.00165 0.00595 0.00431 AFIX 43 H50A 2 1.067633 0.078158 0.012437 11.00000 -1.20000 AFIX 0 C51A 1 1.044795 0.087697 -0.064417 11.00000 0.04888 0.05780 = 0.05929 -0.01205 0.02096 0.00123 AFIX 43 H51A 2 1.077039 0.052187 -0.071670 11.00000 -1.20000 AFIX 0 C52A 1 1.001982 0.125663 -0.102949 11.00000 0.05490 0.06716 = 0.03974 0.00033 0.01570 -0.00985 AFIX 43 H52A 2 1.005731 0.116017 -0.136514 11.00000 -1.20000 AFIX 0 C53A 1 0.954057 0.177332 -0.092496 11.00000 0.05229 0.05184 = 0.04767 0.00635 0.00596 -0.01173 AFIX 43 H53A 2 0.924473 0.202344 -0.118704 11.00000 -1.20000 AFIX 0 C54A 1 0.950097 0.191883 -0.042846 11.00000 0.04250 0.04000 = 0.04029 0.00112 0.00389 -0.00323 AFIX 43 H54A 2 0.918082 0.227629 -0.035683 11.00000 -1.20000 AFIX 0 C55A 1 0.728739 -0.117164 0.290480 11.00000 0.04163 0.03506 = 0.02950 -0.00175 0.00878 -0.00253 AFIX 43 H55A 2 0.750331 -0.143636 0.267456 11.00000 -1.20000 AFIX 0 C56A 1 0.731384 -0.142810 0.339274 11.00000 0.04479 0.03942 = 0.03760 0.00647 0.00165 -0.00116 AFIX 43 H56A 2 0.753080 -0.186120 0.348063 11.00000 -1.20000 AFIX 0 C57A 1 0.701864 -0.104049 0.374570 11.00000 0.04844 0.05021 = 0.02917 0.00686 0.00422 -0.00639 AFIX 43 H57A 2 0.703865 -0.120410 0.407503 11.00000 -1.20000 AFIX 0 C58A 1 0.668820 -0.039633 0.359999 11.00000 0.03291 0.04102 = 0.03283 -0.00185 0.00421 -0.00417 C59A 1 0.668745 -0.019339 0.309881 11.00000 0.03495 0.04079 = 0.03136 0.00070 0.00248 -0.00265 C60A 1 0.636322 0.049240 0.294012 11.00000 0.04076 0.03382 = 0.03407 -0.00051 0.00887 -0.00118 C61A 1 0.639089 0.004058 0.393861 11.00000 0.05297 0.05636 = 0.02771 -0.00146 0.00968 -0.00071 AFIX 43 H61A 2 0.640281 -0.010515 0.427154 11.00000 -1.20000 AFIX 0 C62A 1 0.608677 0.066993 0.379197 11.00000 0.05292 0.05716 = 0.03515 -0.00720 0.01257 0.00962 AFIX 43 H62A 2 0.588430 0.094583 0.402222 11.00000 -1.20000 AFIX 0 C63A 1 0.607524 0.091267 0.328483 11.00000 0.04985 0.04452 = 0.02790 -0.00807 0.00430 0.00194 C64A 1 0.578911 0.156215 0.313330 11.00000 0.06561 0.05457 = 0.03163 -0.00690 0.01225 0.01576 AFIX 43 H64A 2 0.559628 0.185465 0.335807 11.00000 -1.20000 AFIX 0 C65A 1 0.579746 0.176238 0.264425 11.00000 0.06757 0.04701 = 0.05079 0.00385 0.01190 0.01914 AFIX 43 H65A 2 0.561030 0.219576 0.252850 11.00000 -1.20000 AFIX 0 C66A 1 0.608913 0.130910 0.232468 11.00000 0.05777 0.04189 = 0.03220 0.00050 0.01017 0.00401 AFIX 43 H66A 2 0.609282 0.145950 0.199456 11.00000 -1.20000 AFIX 0 C67A 1 0.916489 -0.108549 0.025957 11.00000 0.05720 0.05449 = 0.03133 0.00784 0.01133 0.01114 AFIX 43 H67A 2 0.921114 -0.120959 0.059976 11.00000 -1.20000 AFIX 0 C68A 1 0.951096 -0.151968 -0.004949 11.00000 0.06960 0.04883 = 0.04351 0.01088 0.01685 0.02615 AFIX 43 H68A 2 0.977958 -0.191523 0.007956 11.00000 -1.20000 AFIX 0 C69A 1 0.944098 -0.134180 -0.055462 11.00000 0.05389 0.04655 = 0.03783 0.00256 0.01622 0.01740 AFIX 43 H69A 2 0.965951 -0.162124 -0.077531 11.00000 -1.20000 AFIX 0 C70A 1 0.903428 -0.073079 -0.073639 11.00000 0.04023 0.04356 = 0.02780 0.00402 0.00599 0.00685 C71A 1 0.872059 -0.034083 -0.037924 11.00000 0.03488 0.04093 = 0.02725 0.00181 0.00554 0.00412 C72A 1 0.827791 0.025984 -0.056440 11.00000 0.03690 0.03300 = 0.03057 0.00050 0.00683 -0.00529 C73A 1 0.893829 -0.053266 -0.125108 11.00000 0.03947 0.04008 = 0.03492 -0.00361 0.00754 0.00157 AFIX 43 H73A 2 0.915790 -0.079950 -0.147842 11.00000 -1.20000 AFIX 0 C74A 1 0.853714 0.003143 -0.141363 11.00000 0.03752 0.04337 = 0.03023 0.00424 0.00944 -0.00300 AFIX 43 H74A 2 0.848346 0.015413 -0.175448 11.00000 -1.20000 AFIX 0 C75A 1 0.818848 0.045194 -0.108332 11.00000 0.03349 0.03763 = 0.03223 0.00106 0.00467 -0.00266 C76A 1 0.776070 0.105501 -0.124324 11.00000 0.04544 0.04113 = 0.02659 0.00841 0.00741 0.00006 AFIX 43 H76A 2 0.769859 0.119986 -0.157982 11.00000 -1.20000 AFIX 0 C77A 1 0.743706 0.142564 -0.089617 11.00000 0.04192 0.03398 = 0.03187 0.00811 0.00792 0.01093 AFIX 43 H77A 2 0.714411 0.182038 -0.099504 11.00000 -1.20000 AFIX 0 C78A 1 0.755360 0.120232 -0.039483 11.00000 0.04034 0.03244 = 0.02977 -0.00414 0.01250 0.00377 AFIX 43 H78A 2 0.733833 0.146815 -0.016489 11.00000 -1.20000 AFIX 0 EU1B 3 0.304454 0.476169 0.313537 11.00000 0.01975 0.01741 = 0.01477 -0.00136 0.00438 -0.00102 EU2B 3 0.207661 0.528246 0.429076 11.00000 0.01982 0.01689 = 0.01307 -0.00020 0.00358 0.00062 O1B 5 0.198338 0.403412 0.318085 11.00000 0.03878 0.03116 = 0.03409 -0.00302 0.01214 -0.00334 O2B 5 0.146166 0.428460 0.387332 11.00000 0.03925 0.03150 = 0.02935 -0.00148 0.01017 -0.00008 O3B 5 0.195758 0.546140 0.341639 11.00000 0.03449 0.03038 = 0.02807 0.00269 0.00367 -0.00006 O4B 5 0.204331 0.549336 0.260510 11.00000 0.03455 0.04058 = 0.02701 -0.00254 0.00710 -0.00016 O5B 5 0.358789 0.578284 0.351327 11.00000 0.03861 0.03305 = 0.02735 -0.00277 0.00434 -0.00235 O6B 5 0.314516 0.600630 0.423600 11.00000 0.03473 0.03289 = 0.02909 -0.00159 0.00710 0.00083 O7B 5 0.315212 0.455536 0.402401 11.00000 0.03828 0.03550 = 0.02574 -0.00042 0.00449 -0.00022 O8B 5 0.312770 0.467627 0.483516 11.00000 0.03621 0.04026 = 0.02816 -0.00246 0.00685 0.00839 O9B 5 0.365791 0.358548 0.325822 11.00000 0.03765 0.03070 = 0.03907 -0.00008 0.01147 0.00094 O10B 5 0.443019 0.447163 0.327206 11.00000 0.03959 0.03460 = 0.04191 0.00015 0.00847 0.00108 O11B 5 0.157261 0.651271 0.416691 11.00000 0.04118 0.03533 = 0.02710 0.00038 0.01143 0.00486 O12B 5 0.076417 0.572118 0.435634 11.00000 0.03682 0.03394 = 0.03306 -0.00146 0.00638 0.00273 N1B 4 0.287684 0.410090 0.227920 11.00000 0.04120 0.03537 = 0.02790 -0.00702 0.00795 -0.00494 N2B 4 0.362853 0.533383 0.239541 11.00000 0.03535 0.04008 = 0.02976 0.00342 0.00844 -0.00050 N3B 4 0.156206 0.459105 0.499768 11.00000 0.03519 0.03596 = 0.02640 -0.00045 0.00606 -0.00429 N4B 4 0.217940 0.588214 0.516571 11.00000 0.03511 0.03358 = 0.02717 -0.00090 0.00639 0.00030 C1B 1 0.143630 0.401264 0.343874 11.00000 0.03852 0.03434 = 0.03122 0.00022 0.00081 -0.00256 C2B 1 0.068952 0.364809 0.320392 11.00000 0.04373 0.03273 = 0.03441 -0.00562 0.00976 -0.00096 AFIX 13 H2B 2 0.028372 0.400299 0.316711 11.00000 -1.20000 AFIX 0 C3B 1 0.070821 0.337242 0.265771 11.00000 0.05003 0.04357 = 0.04059 -0.00238 0.00777 -0.01252 AFIX 137 H3BA 2 0.019879 0.322625 0.250235 11.00000 -1.50000 H3BB 2 0.105726 0.298601 0.267655 11.00000 -1.50000 H3BC 2 0.088006 0.373533 0.245799 11.00000 -1.50000 AFIX 66 C4B 1 0.044533 0.308670 0.354627 11.00000 0.03976 0.03401 = 0.03883 0.00044 0.00742 -0.00313 C5B 1 0.070483 0.240740 0.352521 11.00000 0.05014 0.04468 = 0.05097 0.00613 0.01905 -0.00041 AFIX 43 H5B 2 0.106113 0.229656 0.331836 11.00000 -1.20000 AFIX 65 C6B 1 0.043180 0.189379 0.381331 11.00000 0.06091 0.03416 = 0.06583 0.00830 0.01195 0.00111 AFIX 43 H6B 2 0.060542 0.143929 0.379922 11.00000 -1.20000 AFIX 65 C7B 1 -0.010074 0.205946 0.412247 11.00000 0.06075 0.05452 = 0.04085 0.00672 0.00614 -0.02103 AFIX 43 H7B 2 -0.028341 0.171581 0.431523 11.00000 -1.20000 AFIX 65 C8B 1 -0.036024 0.273875 0.414353 11.00000 0.05272 0.05666 = 0.04331 -0.00918 0.01541 -0.00925 AFIX 43 H8B 2 -0.071654 0.284959 0.435038 11.00000 -1.20000 AFIX 65 C9B 1 -0.008721 0.325237 0.385543 11.00000 0.04445 0.04100 = 0.04350 0.00077 0.01412 -0.00514 AFIX 43 H9B 2 -0.026084 0.370686 0.386953 11.00000 -1.20000 AFIX 0 C10B 1 0.169784 0.566818 0.295836 11.00000 0.03891 0.02949 = 0.02692 0.00010 0.00432 -0.00609 C11B 1 0.095302 0.608326 0.287063 11.00000 0.03765 0.04078 = 0.03098 0.00428 0.00240 -0.00311 AFIX 13 H11B 2 0.092687 0.634346 0.318216 11.00000 -1.20000 AFIX 0 C12B 1 0.092532 0.660187 0.244118 11.00000 0.04101 0.04181 = 0.04437 -0.00245 0.00838 -0.00062 AFIX 137 H12D 2 0.098408 0.636190 0.213555 11.00000 -1.50000 H12E 2 0.133680 0.693223 0.252698 11.00000 -1.50000 H12F 2 0.043753 0.683984 0.238908 11.00000 -1.50000 AFIX 66 C13B 1 0.026846 0.557957 0.277943 11.00000 0.03967 0.03542 = 0.03464 0.00599 0.00795 0.00246 C14B 1 0.013315 0.517886 0.234034 11.00000 0.03644 0.04559 = 0.03886 0.00067 0.01034 -0.00230 AFIX 43 H14B 2 0.046346 0.521110 0.210498 11.00000 -1.20000 AFIX 65 C15B 1 -0.049585 0.472994 0.225303 11.00000 0.04415 0.04734 = 0.04390 0.00042 0.00839 -0.00277 AFIX 43 H15B 2 -0.058638 0.446184 0.195924 11.00000 -1.20000 AFIX 65 C16B 1 -0.098954 0.468174 0.260480 11.00000 0.03620 0.04210 = 0.06020 0.00569 0.00534 -0.01112 AFIX 43 H16B 2 -0.141038 0.438139 0.254637 11.00000 -1.20000 AFIX 65 C17B 1 -0.085423 0.508246 0.304389 11.00000 0.04777 0.04828 = 0.04025 0.00892 0.01347 0.00247 AFIX 43 H17B 2 -0.118454 0.505020 0.327924 11.00000 -1.20000 AFIX 65 C18B 1 -0.022524 0.553137 0.313121 11.00000 0.03971 0.04459 = 0.03660 -0.00157 0.00679 0.00206 AFIX 43 H18B 2 -0.013471 0.579948 0.342499 11.00000 -1.20000 AFIX 0 C19B 1 0.364133 0.605428 0.395485 11.00000 0.04317 0.03655 = 0.02836 0.00179 0.00279 0.00163 C20B 1 0.438800 0.644398 0.417006 11.00000 0.04359 0.04301 = 0.03101 -0.00891 0.00011 0.00284 AFIX 13 H20B 2 0.424565 0.683815 0.436629 11.00000 -1.20000 AFIX 0 C21B 1 0.487641 0.593249 0.455425 11.00000 0.04594 0.06121 = 0.04207 -0.00084 0.00819 -0.00459 AFIX 137 H21D 2 0.498577 0.551989 0.437832 11.00000 -1.50000 H21E 2 0.458981 0.581216 0.481619 11.00000 -1.50000 H21F 2 0.535311 0.615182 0.470381 11.00000 -1.50000 AFIX 66 C22B 1 0.484065 0.672826 0.378539 11.00000 0.03343 0.03889 = 0.04519 0.00174 -0.00042 -0.00528 C23B 1 0.488539 0.744427 0.373276 11.00000 0.04859 0.05367 = 0.05319 -0.00292 0.00526 -0.00752 AFIX 43 H23B 2 0.460988 0.773460 0.391420 11.00000 -1.20000 AFIX 65 C24B 1 0.534193 0.772634 0.340895 11.00000 0.06764 0.05471 = 0.06204 0.01105 0.00472 -0.01613 AFIX 43 H24B 2 0.537187 0.820540 0.337373 11.00000 -1.20000 AFIX 65 C25B 1 0.575373 0.729240 0.313776 11.00000 0.05433 0.06942 = 0.04570 0.01579 0.00578 -0.02032 AFIX 43 H25B 2 0.605918 0.748113 0.292111 11.00000 -1.20000 AFIX 65 C26B 1 0.570899 0.657639 0.319039 11.00000 0.04507 0.06848 = 0.05076 0.00137 0.01068 -0.00221 AFIX 43 H26B 2 0.598450 0.628606 0.300895 11.00000 -1.20000 AFIX 65 C27B 1 0.525245 0.629431 0.351420 11.00000 0.04772 0.04671 = 0.05079 0.00754 0.01634 0.00023 AFIX 43 H27B 2 0.522251 0.581525 0.354941 11.00000 -1.20000 AFIX 0 C28B 1 0.340671 0.438172 0.448585 11.00000 0.03572 0.04485 = 0.03502 0.00080 0.00420 0.00015 C29B 1 0.395229 0.379325 0.461165 11.00000 0.04818 0.04794 = 0.02976 -0.00208 0.01291 0.01028 AFIX 13 H29B 2 0.416677 0.368122 0.430689 11.00000 -1.20000 AFIX 0 C30B 1 0.463864 0.401735 0.503868 11.00000 0.04841 0.04341 = 0.05451 0.00192 0.00380 0.00782 AFIX 137 H30D 2 0.495494 0.362065 0.514873 11.00000 -1.50000 H30E 2 0.443663 0.420539 0.532113 11.00000 -1.50000 H30F 2 0.494455 0.436322 0.490763 11.00000 -1.50000 AFIX 66 C31B 1 0.350408 0.316633 0.474209 11.00000 0.04184 0.04283 = 0.03276 -0.00273 0.00748 0.01511 C32B 1 0.362098 0.289018 0.522997 11.00000 0.05425 0.04502 = 0.03973 0.00136 0.00538 0.00644 AFIX 43 H32B 2 0.400611 0.307013 0.547982 11.00000 -1.20000 AFIX 65 C33B 1 0.316227 0.234508 0.534441 11.00000 0.06625 0.05156 = 0.05016 0.00882 0.01596 0.00763 AFIX 43 H33B 2 0.324048 0.216032 0.567083 11.00000 -1.20000 AFIX 65 C34B 1 0.258665 0.207612 0.497098 11.00000 0.06392 0.04011 = 0.06704 0.00872 0.01855 -0.00592 AFIX 43 H34B 2 0.227973 0.171141 0.504755 11.00000 -1.20000 AFIX 65 C35B 1 0.246974 0.235225 0.448310 11.00000 0.07133 0.04040 = 0.05302 0.00044 -0.00040 -0.00437 AFIX 43 H35B 2 0.208461 0.217230 0.423324 11.00000 -1.20000 AFIX 65 C36B 1 0.292845 0.289736 0.436865 11.00000 0.05994 0.04314 = 0.03940 -0.00075 0.00710 0.00479 AFIX 43 H36B 2 0.285023 0.308211 0.404222 11.00000 -1.20000 AFIX 0 C37B 1 0.096089 0.635748 0.432021 11.00000 0.04188 0.03642 = 0.02745 -0.00091 0.00474 0.00697 C38B 1 0.043071 0.690021 0.447612 11.00000 0.04695 0.03828 = 0.03538 0.00364 0.01731 0.00431 AFIX 13 H38B 2 0.029306 0.675364 0.479975 11.00000 -1.20000 AFIX 0 C39B 1 0.082846 0.762521 0.455999 11.00000 0.04761 0.05304 = 0.04207 -0.01005 0.00478 0.00654 AFIX 137 H39D 2 0.091951 0.780374 0.424048 11.00000 -1.50000 H39E 2 0.131213 0.757953 0.478914 11.00000 -1.50000 H39F 2 0.049851 0.793851 0.470197 11.00000 -1.50000 AFIX 0 C40B 1 -0.030763 0.693225 0.408616 11.00000 0.04170 0.03046 = 0.04297 -0.00415 0.00877 0.00596 C41B 1 -0.096732 0.662613 0.418282 11.00000 0.04495 0.04658 = 0.05044 0.00163 0.01279 0.00244 AFIX 43 H41B 2 -0.096069 0.642985 0.450137 11.00000 -1.20000 AFIX 0 C42B 1 -0.163826 0.659346 0.383448 11.00000 0.04654 0.05148 = 0.06990 -0.00034 0.01300 0.00305 AFIX 43 H42B 2 -0.207576 0.637780 0.391350 11.00000 -1.20000 AFIX 0 C43B 1 -0.164875 0.688849 0.336350 11.00000 0.03877 0.05136 = 0.06743 -0.00975 -0.00720 0.00536 AFIX 43 H43B 2 -0.209673 0.686938 0.311967 11.00000 -1.20000 AFIX 0 C44B 1 -0.100441 0.720874 0.325318 11.00000 0.05498 0.05179 = 0.04409 0.00281 -0.00008 0.00542 AFIX 43 H44B 2 -0.101721 0.741275 0.293653 11.00000 -1.20000 AFIX 0 C45B 1 -0.033830 0.722995 0.360877 11.00000 0.04364 0.04934 = 0.04064 -0.00165 0.00286 -0.00044 AFIX 43 H45B 2 0.009874 0.744630 0.352963 11.00000 -1.20000 AFIX 0 C46B 1 0.432442 0.382678 0.326584 11.00000 0.04466 0.03649 = 0.03581 0.00524 0.01402 0.00175 C47B 1 0.501630 0.334073 0.327881 11.00000 0.04558 0.04208 = 0.05591 0.00049 0.02364 0.00561 AFIX 13 H47B 2 0.482160 0.290427 0.311622 11.00000 -1.20000 AFIX 0 C48B 1 0.557059 0.365277 0.296373 11.00000 0.05540 0.04771 = 0.05997 0.00139 0.02323 0.00614 AFIX 137 H48D 2 0.603244 0.337693 0.300234 11.00000 -1.50000 H48E 2 0.570025 0.411767 0.307726 11.00000 -1.50000 H48F 2 0.532939 0.366091 0.261246 11.00000 -1.50000 AFIX 0 PART 1 C49B 1 0.537764 0.317270 0.384437 31.00000 0.05056 0.04174 = 0.04339 0.00733 0.02252 0.01180 C50B 1 0.515621 0.260962 0.409485 31.00000 0.06018 0.03538 = 0.03651 0.00651 0.00784 0.00901 AFIX 43 H50B 2 0.476055 0.232445 0.393372 31.00000 -1.20000 AFIX 0 C51B 1 0.551293 0.246127 0.458245 31.00000 0.05315 0.04415 = 0.04488 0.01276 0.01894 0.00472 AFIX 43 H51B 2 0.535841 0.207077 0.474308 31.00000 -1.20000 AFIX 0 C52B 1 0.607736 0.286269 0.483381 31.00000 0.06158 0.04385 = 0.03655 -0.00376 0.01197 0.01231 AFIX 43 H52B 2 0.630616 0.275534 0.516544 31.00000 -1.20000 AFIX 0 C53B 1 0.630867 0.342422 0.459909 31.00000 0.04387 0.04771 = 0.04649 0.00267 0.01013 0.00529 AFIX 43 H53B 2 0.669957 0.370699 0.476914 31.00000 -1.20000 AFIX 0 C54B 1 0.596217 0.358171 0.410116 31.00000 0.05689 0.04087 = 0.04686 0.00503 0.02411 0.00145 AFIX 43 H54B 2 0.612801 0.396755 0.394083 31.00000 -1.20000 AFIX 66 PART 2 EADP C49D C50D C51D C52D C53D C54D C49D 1 0.534600 0.315994 0.376851 -31.00000 0.06086 0.06086 = 0.05734 0.01506 0.02183 0.01803 C50D 1 0.499301 0.261989 0.398614 -31.00000 0.06086 0.06086 = 0.05734 0.01506 0.02183 0.01803 AFIX 43 H50D 2 0.454798 0.241429 0.380731 -31.00000 -1.20000 AFIX 65 C51D 1 0.530515 0.238714 0.447106 -31.00000 0.06086 0.06086 = 0.05734 0.01506 0.02183 0.01803 AFIX 43 H51D 2 0.506897 0.202581 0.461667 -31.00000 -1.20000 AFIX 65 C52D 1 0.597029 0.269442 0.473835 -31.00000 0.06086 0.06086 = 0.05734 0.01506 0.02183 0.01803 AFIX 43 H52D 2 0.617913 0.253869 0.506279 -31.00000 -1.20000 AFIX 65 C53D 1 0.632330 0.323447 0.452073 -31.00000 0.06086 0.06086 = 0.05734 0.01506 0.02183 0.01803 AFIX 43 H53D 2 0.676832 0.344006 0.469957 -31.00000 -1.20000 AFIX 65 C54D 1 0.601116 0.346723 0.403581 -31.00000 0.06086 0.06086 = 0.05734 0.01506 0.02183 0.01803 AFIX 43 H54D 2 0.624735 0.382856 0.389021 -31.00000 -1.20000 AFIX 0 PART 0 C55B 1 0.250804 0.349463 0.220455 11.00000 0.05370 0.04376 = 0.03910 -0.00686 0.01740 -0.00241 AFIX 43 H55B 2 0.230792 0.331020 0.247569 11.00000 -1.20000 AFIX 0 C56B 1 0.239858 0.311826 0.175890 11.00000 0.05182 0.04412 = 0.04863 -0.01441 0.01022 -0.01041 AFIX 43 H56B 2 0.213375 0.269812 0.173404 11.00000 -1.20000 AFIX 0 C57B 1 0.269099 0.337917 0.135033 11.00000 0.05150 0.05246 = 0.03092 -0.01212 0.00564 0.00350 AFIX 43 H57B 2 0.262463 0.313718 0.104472 11.00000 -1.20000 AFIX 0 C58B 1 0.308693 0.400977 0.140144 11.00000 0.03875 0.04850 = 0.03352 -0.00238 0.00596 0.00880 C59B 1 0.317426 0.434956 0.187720 11.00000 0.03883 0.03658 = 0.03255 -0.00159 0.00568 0.00405 C60B 1 0.357765 0.498492 0.193891 11.00000 0.03803 0.05023 = 0.03058 -0.00005 0.00445 0.00881 C61B 1 0.339868 0.430909 0.100343 11.00000 0.04783 0.05958 = 0.02715 -0.00570 0.00522 0.01572 AFIX 43 H61B 2 0.333122 0.408178 0.069185 11.00000 -1.20000 AFIX 0 C62B 1 0.379213 0.491328 0.105515 11.00000 0.04807 0.06191 = 0.03126 0.00832 0.01719 0.00969 AFIX 43 H62B 2 0.398782 0.509804 0.078236 11.00000 -1.20000 AFIX 0 C63B 1 0.390787 0.527248 0.153826 11.00000 0.03892 0.05127 = 0.02976 -0.00003 0.00749 0.00022 C64B 1 0.428934 0.589965 0.161360 11.00000 0.04795 0.05357 = 0.03292 0.01060 0.01389 0.00739 AFIX 43 H64B 2 0.451228 0.609341 0.135526 11.00000 -1.20000 AFIX 0 C65B 1 0.433971 0.623760 0.207005 11.00000 0.04726 0.03833 = 0.05219 0.00465 0.01201 -0.00980 AFIX 43 H65B 2 0.460268 0.665720 0.212664 11.00000 -1.20000 AFIX 0 C66B 1 0.398843 0.593943 0.244827 11.00000 0.04379 0.05435 = 0.03551 -0.00244 0.01048 -0.00044 AFIX 43 H66B 2 0.400876 0.617886 0.275241 11.00000 -1.20000 AFIX 0 C67B 1 0.131294 0.393535 0.493532 11.00000 0.05009 0.04531 = 0.03289 -0.00224 0.00725 -0.00722 AFIX 43 H67B 2 0.132532 0.372073 0.462524 11.00000 -1.20000 AFIX 0 C68B 1 0.103309 0.355224 0.531309 11.00000 0.04778 0.03518 = 0.04593 0.00661 0.00518 -0.00678 AFIX 43 H68B 2 0.088317 0.309149 0.525827 11.00000 -1.20000 AFIX 0 C69B 1 0.098737 0.387190 0.575960 11.00000 0.03963 0.05357 = 0.03643 0.01414 0.01010 0.00008 AFIX 43 H69B 2 0.078796 0.363513 0.601091 11.00000 -1.20000 AFIX 0 C70B 1 0.124187 0.456113 0.584140 11.00000 0.03742 0.04530 = 0.03037 0.00243 0.00563 0.00048 C71B 1 0.153581 0.489658 0.545394 11.00000 0.04055 0.03366 = 0.02665 0.00312 0.00700 0.00411 C72B 1 0.187019 0.558094 0.554281 11.00000 0.03795 0.03882 = 0.02904 0.00169 0.00787 0.00334 C73B 1 0.125511 0.491552 0.631886 11.00000 0.04835 0.05924 = 0.02968 0.00813 0.01405 0.00465 AFIX 43 H73B 2 0.105713 0.469443 0.657746 11.00000 -1.20000 AFIX 0 C74B 1 0.154175 0.554474 0.639479 11.00000 0.05528 0.05723 = 0.02949 -0.00434 0.01175 0.00496 AFIX 43 H74B 2 0.153435 0.576202 0.670454 11.00000 -1.20000 AFIX 0 C75B 1 0.186600 0.590501 0.601148 11.00000 0.04213 0.04097 = 0.03279 -0.00025 0.00478 0.00124 C76B 1 0.219284 0.655378 0.608409 11.00000 0.05458 0.05183 = 0.02669 -0.01152 0.00609 0.00866 AFIX 43 H76B 2 0.219274 0.678393 0.638987 11.00000 -1.20000 AFIX 0 C77B 1 0.251439 0.686203 0.571741 11.00000 0.05207 0.04603 = 0.04050 -0.00464 0.01106 -0.00447 AFIX 43 H77B 2 0.273554 0.730116 0.576415 11.00000 -1.20000 AFIX 0 C78B 1 0.250092 0.648698 0.525615 11.00000 0.04238 0.04391 = 0.03133 0.00115 0.00876 -0.00205 AFIX 43 H78B 2 0.273593 0.668700 0.500559 11.00000 -1.20000 AFIX 0 O1L 5 0.675856 0.743898 0.161873 11.00000 0.06490 0.04131 = 0.05552 -0.00813 0.00319 0.01909 H1OL 2 0.664985 0.779774 0.173961 11.00000 -1.50000 O2L 5 0.776889 0.747126 0.219223 11.00000 0.08257 0.06841 = 0.07412 -0.01669 -0.02314 0.01610 C1L 1 0.738706 0.718560 0.184353 11.00000 0.03604 0.03801 = 0.03838 0.00659 0.00286 0.01136 C2L 1 0.761937 0.652002 0.160747 11.00000 0.04077 0.03625 = 0.02987 0.00607 0.00799 0.00890 AFIX 13 H2L 2 0.760211 0.660862 0.124468 11.00000 -1.20000 AFIX 0 C3L 1 0.843704 0.632443 0.183278 11.00000 0.05469 0.04896 = 0.06821 -0.00438 0.01925 0.00613 AFIX 137 H3LA 2 0.859030 0.592793 0.165684 11.00000 -1.50000 H3LB 2 0.846748 0.621381 0.218588 11.00000 -1.50000 H3LC 2 0.877516 0.670672 0.179942 11.00000 -1.50000 AFIX 66 C4L 1 0.703863 0.595888 0.165259 11.00000 0.02781 0.02971 = 0.03423 0.00013 0.00566 0.00949 C5L 1 0.701517 0.565039 0.211965 11.00000 0.04674 0.03983 = 0.05095 0.00162 0.01148 -0.00153 AFIX 43 H5L 2 0.735647 0.579332 0.240747 11.00000 -1.20000 AFIX 65 C6L 1 0.648162 0.512826 0.215653 11.00000 0.06670 0.05660 = 0.06952 0.00323 0.01840 -0.00029 AFIX 43 H6L 2 0.646593 0.492186 0.246903 11.00000 -1.20000 AFIX 65 C7L 1 0.597151 0.491462 0.172635 11.00000 0.06119 0.05466 = 0.09444 -0.00497 0.00927 -0.01018 AFIX 43 H7L 2 0.561453 0.456529 0.175103 11.00000 -1.20000 AFIX 65 C8L 1 0.599496 0.522311 0.125929 11.00000 0.05465 0.06456 = 0.08185 -0.00432 0.00498 -0.00520 AFIX 43 H8L 2 0.565366 0.508017 0.097147 11.00000 -1.20000 AFIX 65 C9L 1 0.652851 0.574524 0.122240 11.00000 0.05240 0.05283 = 0.05587 -0.00697 0.00776 0.00464 AFIX 43 H9L 2 0.654419 0.595164 0.090991 11.00000 -1.20000 AFIX 0 O3L 5 0.783214 0.264327 0.056752 11.00000 0.04515 0.04168 = 0.05681 -0.00872 -0.00173 0.01011 H3OL 2 0.810254 0.231089 0.055760 11.00000 -1.50000 O4L 5 0.890490 0.313139 0.098390 11.00000 0.04022 0.04918 = 0.05506 -0.00718 0.00749 -0.00498 C10L 1 0.823601 0.318239 0.077461 11.00000 0.04366 0.03600 = 0.05729 -0.01266 0.01089 -0.00562 C11L 1 0.776452 0.382220 0.074602 11.00000 0.04470 0.05193 = 0.06710 -0.02063 0.00353 -0.00207 AFIX 13 H11L 2 0.722679 0.369200 0.075181 11.00000 -1.20000 AFIX 0 C12L 1 0.803600 0.431631 0.118740 11.00000 0.06819 0.06579 = 0.08151 -0.01123 0.01057 0.00063 AFIX 137 H12G 2 0.857927 0.440396 0.121151 11.00000 -1.50000 H12H 2 0.794287 0.411021 0.149798 11.00000 -1.50000 H12I 2 0.775669 0.474567 0.113045 11.00000 -1.50000 AFIX 66 C13L 1 0.779618 0.419868 0.024587 11.00000 0.08340 0.04658 = 0.07275 -0.01002 -0.01226 0.00693 C14L 1 0.842175 0.412098 -0.000350 11.00000 0.09099 0.09078 = 0.09259 -0.00137 -0.00877 -0.00894 AFIX 43 H14L 2 0.882665 0.382600 0.012854 11.00000 -1.20000 AFIX 65 C15L 1 0.844216 0.448418 -0.045022 11.00000 0.14600 0.11788 = 0.09075 0.00970 -0.01347 -0.01874 AFIX 43 H15L 2 0.886071 0.443220 -0.061706 11.00000 -1.20000 AFIX 65 C16L 1 0.783700 0.492507 -0.064757 11.00000 0.15714 0.08915 = 0.08491 0.01487 -0.02434 -0.04307 AFIX 43 H16L 2 0.785065 0.516807 -0.094645 11.00000 -1.20000 AFIX 65 C17L 1 0.721142 0.500277 -0.039820 11.00000 0.16191 0.08400 = 0.13537 0.00800 -0.02307 0.00843 AFIX 43 H17L 2 0.680653 0.529776 -0.053024 11.00000 -1.20000 AFIX 65 C18L 1 0.719101 0.463958 0.004851 11.00000 0.11898 0.07289 = 0.12080 -0.01767 -0.00745 0.02051 AFIX 43 H18L 2 0.677246 0.469156 0.021535 11.00000 -1.20000 AFIX 0 PART 1 O5L 5 0.361703 0.222701 0.325894 10.80000 0.09042 0.06403 = 0.10201 -0.00705 0.02192 -0.00950 H5OL 2 0.360698 0.264235 0.325675 10.80000 -1.50000 O6L 5 0.236029 0.224473 0.307664 10.80000 0.06767 0.06441 = 0.08815 -0.00113 0.02122 0.00648 C19L 1 0.295261 0.193230 0.318292 10.80000 0.06765 0.07080 = 0.07497 -0.00481 0.01336 -0.00431 C20L 1 0.305793 0.109187 0.318953 10.80000 0.05502 0.05621 = 0.08029 -0.00423 -0.00388 -0.01313 AFIX 13 H20L 2 0.356326 0.101547 0.340458 10.80000 -1.20000 AFIX 0 C21L 1 0.251733 0.084702 0.348888 10.80000 0.15516 0.05294 = 0.14929 0.00282 0.08889 0.00754 AFIX 137 H21G 2 0.207853 0.064891 0.327072 10.80000 -1.50000 H21H 2 0.235082 0.122707 0.367545 10.80000 -1.50000 H21I 2 0.275858 0.050017 0.372208 10.80000 -1.50000 AFIX 66 EADP c22l c23l c24l c25l c26l c27l C22L 1 0.319121 0.094387 0.267210 10.80000 0.06860 0.08928 = 0.08733 -0.01050 0.01180 0.00576 C23L 1 0.390074 0.065784 0.262275 10.80000 0.06860 0.08928 = 0.08733 -0.01050 0.01180 0.00576 AFIX 43 H23L 2 0.427118 0.057274 0.291023 10.80000 -1.20000 AFIX 65 C24L 1 0.405663 0.049901 0.214373 10.80000 0.06860 0.08928 = 0.08733 -0.01050 0.01180 0.00576 AFIX 43 H24L 2 0.453136 0.030764 0.211071 10.80000 -1.20000 AFIX 65 C25L 1 0.350298 0.062621 0.171405 10.80000 0.06860 0.08928 = 0.08733 -0.01050 0.01180 0.00576 AFIX 43 H25L 2 0.360728 0.051994 0.139355 10.80000 -1.20000 AFIX 65 C26L 1 0.279344 0.091224 0.176339 10.80000 0.06860 0.08928 = 0.08733 -0.01050 0.01180 0.00576 AFIX 43 H26L 2 0.242302 0.099734 0.147591 10.80000 -1.20000 AFIX 65 C27L 1 0.263755 0.107107 0.224242 10.80000 0.06860 0.08928 = 0.08733 -0.01050 0.01180 0.00576 AFIX 43 H27L 2 0.216282 0.126244 0.227543 10.80000 -1.20000 AFIX 0 PART 2 O5K 5 0.290642 0.241373 0.304106 10.20000 0.02006 0.02201 = 0.04706 0.02111 0.01025 -0.00300 H5OK 2 0.294039 0.279653 0.315898 10.20000 -1.50000 O6K 5 0.369620 0.214742 0.245990 10.20000 0.09091 0.05631 = 0.05098 -0.02529 0.03423 -0.01191 C19K 1 0.320746 0.196455 0.271645 10.20000 0.07229 0.06764 = 0.02082 -0.01215 0.01733 -0.01645 C20K 1 0.290145 0.121274 0.273625 10.20000 0.05502 0.05621 = 0.08029 -0.00423 -0.00388 -0.01313 AFIX 13 H20K 2 0.234267 0.123245 0.273132 10.20000 -1.20000 AFIX 0 C21K 1 0.304179 0.077478 0.231455 10.20000 0.15516 0.05294 = 0.14929 0.00282 0.08889 0.00754 AFIX 33 H21J 2 0.283820 0.031863 0.235093 10.20000 -1.50000 H21K 2 0.279126 0.097387 0.199903 10.20000 -1.50000 H21L 2 0.358798 0.074451 0.231703 10.20000 -1.50000 AFIX 66 EADP C22K C23K C24K C25K C26K C27K C22K 1 0.329285 0.087266 0.324392 10.20000 0.06860 0.08928 = 0.08733 -0.01050 0.01180 0.00576 C23K 1 0.308196 0.101039 0.371134 10.20000 0.06860 0.08928 = 0.08733 -0.01050 0.01180 0.00576 AFIX 43 H23K 2 0.265684 0.129125 0.372897 10.20000 -1.20000 AFIX 65 C24K 1 0.350648 0.072836 0.415240 10.20000 0.06860 0.08928 = 0.08733 -0.01050 0.01180 0.00576 AFIX 43 H24K 2 0.336539 0.082051 0.446513 10.20000 -1.20000 AFIX 65 C25K 1 0.414189 0.030859 0.412605 10.20000 0.06860 0.08928 = 0.08733 -0.01050 0.01180 0.00576 AFIX 43 H25K 2 0.442592 0.011989 0.442115 10.20000 -1.20000 AFIX 65 C26K 1 0.435278 0.017085 0.365864 10.20000 0.06860 0.08928 = 0.08733 -0.01050 0.01180 0.00576 AFIX 43 H26K 2 0.477791 -0.011000 0.364101 10.20000 -1.20000 AFIX 65 C27K 1 0.392827 0.045288 0.321757 10.20000 0.06860 0.08928 = 0.08733 -0.01050 0.01180 0.00576 AFIX 43 H27K 2 0.406937 0.036072 0.290484 10.20000 -1.20000 AFIX 0 PART 0 O7L 5 0.187588 0.756220 0.356709 11.00000 0.06165 0.05850 = 0.04697 0.01308 0.01562 -0.00372 H7OL 2 0.180241 0.724625 0.374740 11.00000 -1.50000 O8L 5 0.300701 0.777663 0.403644 11.00000 0.09078 0.07968 = 0.09082 0.02664 -0.01176 -0.01135 C28L 1 0.251452 0.791329 0.368673 11.00000 0.05813 0.04027 = 0.04715 -0.00375 0.01113 -0.00625 C29L 1 0.253304 0.851744 0.331791 11.00000 0.05700 0.03159 = 0.04797 0.00440 0.01841 0.00783 AFIX 13 H29L 2 0.210028 0.882558 0.334999 11.00000 -1.20000 AFIX 0 C30L 1 0.329522 0.893402 0.349396 11.00000 0.09895 0.05544 = 0.06658 -0.00464 0.01231 -0.01146 AFIX 137 H30G 2 0.331243 0.932293 0.327168 11.00000 -1.50000 H30H 2 0.373192 0.863804 0.348367 11.00000 -1.50000 H30I 2 0.331012 0.909731 0.383481 11.00000 -1.50000 AFIX 0 C31L 1 0.244114 0.830332 0.276980 11.00000 0.03079 0.03634 = 0.04184 -0.00090 0.01199 0.00274 C32L 1 0.283496 0.774615 0.261044 11.00000 0.03997 0.03550 = 0.04206 0.00015 0.00131 -0.00230 AFIX 43 H32L 2 0.315329 0.747760 0.285019 11.00000 -1.20000 AFIX 0 C33L 1 0.276342 0.758291 0.210326 11.00000 0.05732 0.04059 = 0.05274 -0.01222 0.02053 -0.00362 AFIX 43 H33L 2 0.303345 0.720786 0.200226 11.00000 -1.20000 AFIX 0 C34L 1 0.229824 0.797006 0.175078 11.00000 0.05699 0.05672 = 0.04939 -0.00533 0.01514 -0.00778 AFIX 43 H34L 2 0.225428 0.786129 0.140797 11.00000 -1.20000 AFIX 0 C35L 1 0.189931 0.851110 0.189351 11.00000 0.05546 0.07500 = 0.04618 0.00929 0.00792 0.00763 AFIX 43 H35L 2 0.157478 0.876831 0.164955 11.00000 -1.20000 AFIX 0 C36L 1 0.197146 0.868602 0.240471 11.00000 0.05446 0.05918 = 0.05247 0.00861 0.02049 0.01423 AFIX 43 H36L 2 0.170045 0.906408 0.250022 11.00000 -1.20000 AFIX 0 O9L 5 0.968127 0.489070 0.455347 11.00000 0.03645 0.03341 = 0.04489 -0.00365 0.01103 -0.00426 H9OL 2 0.999664 0.518332 0.453020 11.00000 -1.50000 O10L 5 0.948465 0.547252 0.523985 11.00000 0.05702 0.04494 = 0.04267 -0.00659 0.00588 -0.00602 C37L 1 0.932633 0.500614 0.494112 11.00000 0.03112 0.03852 = 0.03257 0.00266 0.00165 0.00432 C38L 1 0.867869 0.447509 0.494992 11.00000 0.04904 0.02627 = 0.04706 -0.00077 0.01189 0.00275 AFIX 13 H38L 2 0.886788 0.402005 0.486266 11.00000 -1.20000 AFIX 0 C39L 1 0.845578 0.442005 0.547110 11.00000 0.07257 0.05770 = 0.04763 0.00569 0.01321 -0.00715 AFIX 137 H39G 2 0.832449 0.487199 0.558123 11.00000 -1.50000 H39H 2 0.888317 0.423682 0.570789 11.00000 -1.50000 H39I 2 0.801853 0.411650 0.545423 11.00000 -1.50000 AFIX 0 C40L 1 0.801539 0.468841 0.452604 11.00000 0.03749 0.03300 = 0.03191 0.00018 0.01172 -0.00323 C41L 1 0.800667 0.443239 0.404499 11.00000 0.03095 0.04550 = 0.04261 -0.00130 0.01227 -0.00020 AFIX 43 H41L 2 0.838508 0.411933 0.398758 11.00000 -1.20000 AFIX 0 C42L 1 0.743454 0.463871 0.364249 11.00000 0.03694 0.05352 = 0.03982 -0.00693 0.00638 0.00217 AFIX 43 H42L 2 0.742697 0.445571 0.331975 11.00000 -1.20000 AFIX 0 C43L 1 0.688852 0.510599 0.372045 11.00000 0.03867 0.05556 = 0.04619 0.00018 0.00172 0.00599 AFIX 43 H43L 2 0.650723 0.524701 0.345303 11.00000 -1.20000 AFIX 0 C44L 1 0.690857 0.536763 0.420189 11.00000 0.04422 0.04192 = 0.06482 -0.00607 0.01137 0.00592 AFIX 43 H44L 2 0.653865 0.568957 0.425894 11.00000 -1.20000 AFIX 0 C45L 1 0.746390 0.516067 0.459602 11.00000 0.04664 0.04848 = 0.03650 -0.00508 0.00638 -0.00156 AFIX 43 H45L 2 0.746716 0.534432 0.491811 11.00000 -1.20000 AFIX 0 HKLF 4 REM mo_IBBTB140_0m_a.res in P2( New: P21 REM R1 = 0.0283 for 39990 Fo > 4sig(Fo) and 0.0596 for all 54543 data REM 2186 parameters refined using 960 restraints END WGHT 0.0094 0.0000 REM Highest difference peak 1.132, deepest hole -0.837, 1-sigma level 0.088 Q1 1 0.7789 0.0488 0.0724 11.00000 0.05 1.13 Q2 1 0.2164 0.4811 0.4297 11.00000 0.05 1.04 Q3 1 0.2980 0.5261 0.3104 11.00000 0.05 1.01 Q4 1 0.7787 -0.0028 0.0720 11.00000 0.05 1.00 Q5 1 0.6887 -0.0556 0.1833 11.00000 0.05 0.98 Q6 1 0.3030 0.4735 0.3286 11.00000 0.05 0.97 Q7 1 0.8077 0.0241 0.0574 11.00000 0.05 0.95 Q8 1 0.5833 0.0261 0.2908 11.00000 0.05 0.95 Q9 1 0.6913 -0.0090 0.1689 11.00000 0.05 0.94 Q10 1 0.7236 0.0200 0.1847 11.00000 0.05 0.90 Q11 1 0.8017 0.0742 0.0704 11.00000 0.05 0.89 Q12 1 0.7190 -0.0238 0.1910 11.00000 0.05 0.83 Q13 1 0.6869 0.0364 0.1854 11.00000 0.05 0.82 Q14 1 0.1829 0.5216 0.4269 11.00000 0.05 0.81 Q15 1 0.6941 0.0583 0.1825 11.00000 0.05 0.72 Q16 1 0.8220 0.0130 0.0893 11.00000 0.05 0.70 Q17 1 0.3091 0.4260 0.3106 11.00000 0.05 0.70 Q18 1 0.2032 0.5840 0.4261 11.00000 0.05 0.70 Q19 1 0.2789 0.4821 0.3083 11.00000 0.05 0.70 Q20 1 0.3401 0.4577 0.3079 11.00000 0.05 0.65 Q21 1 0.8424 0.0402 0.0803 11.00000 0.05 0.65 Q22 1 0.2612 0.5061 0.3182 11.00000 0.05 0.63 Q23 1 0.9126 -0.0193 -0.0504 11.00000 0.05 0.62 Q24 1 0.7984 -0.0586 0.0662 11.00000 0.05 0.62 Q25 1 0.2995 0.5798 0.3147 11.00000 0.05 0.62 Q26 1 0.0855 0.4877 0.5479 11.00000 0.05 0.61 Q27 1 0.8128 -0.0302 0.0720 11.00000 0.05 0.60 Q28 1 0.1976 0.5556 0.4095 11.00000 0.05 0.56 Q29 1 0.6410 0.0140 0.2969 11.00000 0.05 0.56 Q30 1 0.3216 0.5222 0.3378 11.00000 0.05 0.54 Q31 1 0.7589 -0.0009 0.1693 11.00000 0.05 0.53 Q32 1 0.7395 -0.0411 0.1800 11.00000 0.05 0.52 Q33 1 0.1392 0.5305 0.4136 11.00000 0.05 0.52 Q34 1 0.1420 0.5233 0.4427 11.00000 0.05 0.51 Q35 1 0.1766 0.4800 0.4522 11.00000 0.05 0.50 Q36 1 0.1639 0.4892 0.4335 11.00000 0.05 0.49 Q37 1 0.2996 0.4644 0.2910 11.00000 0.05 0.49 Q38 1 0.8576 0.0290 0.1186 11.00000 0.05 0.48 Q39 1 0.3623 0.4604 0.3375 11.00000 0.05 0.48 Q40 1 1.0740 -0.0078 0.1322 11.00000 0.05 0.47 Q41 1 0.4019 0.5309 0.2034 11.00000 0.05 0.47 Q42 1 0.2657 0.4521 0.3089 11.00000 0.05 0.46 Q43 1 0.7396 0.0198 0.0563 11.00000 0.05 0.46 Q44 1 0.7402 -0.0086 0.2293 11.00000 0.05 0.45 Q45 1 0.7629 0.0989 0.0577 11.00000 0.05 0.44 Q46 1 0.2788 0.5716 0.4528 11.00000 0.05 0.43 Q47 1 0.2411 0.4704 0.3310 11.00000 0.05 0.43 Q48 1 0.7611 -0.0033 0.1964 11.00000 0.05 0.43 Q49 1 0.8180 0.1301 0.0750 11.00000 0.05 0.42 Q50 1 0.7619 0.0518 0.1749 11.00000 0.05 0.41 Q51 1 0.7607 0.0225 0.0347 11.00000 0.05 0.41 Q52 1 0.2215 0.0788 0.3203 11.00000 0.05 0.40 Q53 1 0.6576 0.0499 0.2117 11.00000 0.05 0.40 Q54 1 0.8835 -0.0679 -0.0559 11.00000 0.05 0.40 Q55 1 0.8418 0.0744 0.0451 11.00000 0.05 0.40 Q56 1 0.3417 0.5602 0.3129 11.00000 0.05 0.39 Q57 1 0.3380 0.5899 0.4149 11.00000 0.05 0.39 Q58 1 0.1620 0.5270 0.3828 11.00000 0.05 0.39 Q59 1 0.3196 0.4806 0.1923 11.00000 0.05 0.39 Q60 1 0.0783 0.4819 0.2894 11.00000 0.05 0.39 Q61 1 0.8003 0.1359 0.0656 11.00000 0.05 0.39 Q62 1 0.7235 0.0747 0.2017 11.00000 0.05 0.38 Q63 1 0.7457 0.0610 0.0479 11.00000 0.05 0.38 Q64 1 0.5794 0.1517 0.0500 11.00000 0.05 0.38 Q65 1 0.4612 0.2501 0.1504 11.00000 0.05 0.38 Q66 1 0.3575 0.5967 0.3360 11.00000 0.05 0.38 Q67 1 0.2145 0.4173 0.4274 11.00000 0.05 0.38 Q68 1 0.1583 0.4525 0.4111 11.00000 0.05 0.38 Q69 1 0.3610 0.6045 0.3816 11.00000 0.05 0.37 Q70 1 0.3796 0.4751 0.3238 11.00000 0.05 0.37 Q71 1 0.3797 0.0330 0.4258 11.00000 0.05 0.37 Q72 1 0.2381 0.5230 0.2866 11.00000 0.05 0.37 Q73 1 0.6577 -0.0641 0.2157 11.00000 0.05 0.37 Q74 1 0.6172 -0.0141 0.1742 11.00000 0.05 0.37 Q75 1 0.4197 0.5041 0.1929 11.00000 0.05 0.37 Q76 1 0.6436 -0.0063 0.2083 11.00000 0.05 0.37 Q77 1 0.1793 0.5276 0.5629 11.00000 0.05 0.36 Q78 1 0.4221 0.0299 0.3934 11.00000 0.05 0.36 Q79 1 0.8630 0.0139 0.0498 11.00000 0.05 0.36 Q80 1 0.7592 -0.0494 0.2084 11.00000 0.05 0.36 Q81 1 0.0971 0.5509 0.4005 11.00000 0.05 0.36 Q82 1 0.3622 0.4498 0.2047 11.00000 0.05 0.36 Q83 1 0.3205 0.5396 0.4604 11.00000 0.05 0.36 Q84 1 0.6344 -0.0490 0.2991 11.00000 0.05 0.36 Q85 1 0.0005 0.6670 0.4358 11.00000 0.05 0.36 Q86 1 0.5341 0.2422 0.0988 11.00000 0.05 0.36 Q87 1 0.6231 -0.0323 0.2982 11.00000 0.05 0.36 Q88 1 0.1205 0.5645 0.4520 11.00000 0.05 0.36 Q89 1 0.4001 0.4325 0.1926 11.00000 0.05 0.36 Q90 1 0.1198 0.4904 0.4527 11.00000 0.05 0.35 Q91 1 0.7393 0.0730 0.0717 11.00000 0.05 0.35 Q92 1 0.1227 0.4666 0.5499 11.00000 0.05 0.35 Q93 1 0.4976 0.2962 0.1288 11.00000 0.05 0.35 Q94 1 0.6785 -0.0541 0.1566 11.00000 0.05 0.35 Q95 1 0.2590 0.0703 0.2419 11.00000 0.05 0.35 Q96 1 0.8601 -0.0077 -0.0681 11.00000 0.05 0.35 Q97 1 0.3788 0.5504 0.2940 11.00000 0.05 0.35 Q98 1 0.2577 0.5545 0.3053 11.00000 0.05 0.35 Q99 1 0.4396 0.4033 0.3079 11.00000 0.05 0.34 Q100 1 0.2831 0.5302 0.4378 11.00000 0.05 0.34 Q101 1 0.2584 0.4495 0.4333 11.00000 0.05 0.34 Q102 1 0.2757 0.5316 0.3369 11.00000 0.05 0.34 Q103 1 0.3830 -0.1377 0.1202 11.00000 0.05 0.34 Q104 1 0.1580 0.6089 0.4178 11.00000 0.05 0.34 Q105 1 0.6973 0.5946 0.1782 11.00000 0.05 0.33 Q106 1 0.7037 0.0280 0.0549 11.00000 0.05 0.33 Q107 1 0.3322 0.4184 0.0876 11.00000 0.05 0.33 Q108 1 0.2296 0.4778 0.2995 11.00000 0.05 0.33 Q109 1 0.6775 -0.1046 0.1698 11.00000 0.05 0.33 Q110 1 0.8615 -0.0632 0.0741 11.00000 0.05 0.33 Q111 1 0.7471 0.0234 0.0921 11.00000 0.05 0.33 Q112 1 0.7442 0.1296 -0.0327 11.00000 0.05 0.33 Q113 1 0.6399 -0.0370 0.1551 11.00000 0.05 0.33 Q114 1 0.8744 -0.0175 0.1016 11.00000 0.05 0.33 Q115 1 0.5974 -0.0315 0.1390 11.00000 0.05 0.33 Q116 1 1.0573 0.2525 0.1792 11.00000 0.05 0.33 Q117 1 0.6599 0.0224 0.0586 11.00000 0.05 0.33 Q118 1 0.8018 0.1029 -0.0390 11.00000 0.05 0.33 Q119 1 0.6610 0.0594 0.1439 11.00000 0.05 0.33 Q120 1 -0.0590 0.5425 0.2871 11.00000 0.05 0.33 Q121 1 0.2372 0.5921 0.2899 11.00000 0.05 0.33 Q122 1 0.2390 0.4526 0.4574 11.00000 0.05 0.33 Q123 1 0.4354 0.0543 0.3939 11.00000 0.05 0.33 Q124 1 -0.0368 0.2519 0.4045 11.00000 0.05 0.33 Q125 1 0.4033 0.3714 0.4507 11.00000 0.05 0.32 Q126 1 0.7586 -0.1075 0.0574 11.00000 0.05 0.32 Q127 1 0.2828 0.4838 0.4559 11.00000 0.05 0.32 Q128 1 0.2205 0.4469 0.3870 11.00000 0.05 0.32 Q129 1 0.2798 0.4766 0.4189 11.00000 0.05 0.32 Q130 1 0.3446 0.2012 0.2811 11.00000 0.05 0.32 Q131 1 0.7799 0.0389 0.1584 11.00000 0.05 0.32 Q132 1 0.1993 0.6308 0.4215 11.00000 0.05 0.32 Q133 1 0.6614 -0.0314 0.0646 11.00000 0.05 0.32 Q134 1 0.3204 0.4461 0.3889 11.00000 0.05 0.32 Q135 1 0.1368 0.2305 0.2036 11.00000 0.05 0.32 Q136 1 0.8010 0.0507 -0.0284 11.00000 0.05 0.32 Q137 1 0.1781 0.4117 0.3264 11.00000 0.05 0.32 Q138 1 0.6584 -0.0209 0.2768 11.00000 0.05 0.32 Q139 1 0.5581 0.6845 0.3238 11.00000 0.05 0.32 Q140 1 0.6775 0.5259 0.1856 11.00000 0.05 0.31 Q141 1 0.6542 0.0021 0.4027 11.00000 0.05 0.31 Q142 1 0.2593 0.4704 0.2669 11.00000 0.05 0.31 Q143 1 0.7402 -0.0900 0.1941 11.00000 0.05 0.31 Q144 1 0.8979 0.0737 -0.0495 11.00000 0.05 0.31 Q145 1 0.7576 0.0332 0.2098 11.00000 0.05 0.31 Q146 1 0.2207 0.5612 0.5872 11.00000 0.05 0.31 Q147 1 0.6511 -0.0907 0.1761 11.00000 0.05 0.31 Q148 1 0.6993 0.1161 0.0635 11.00000 0.05 0.31 Q149 1 0.4023 0.1889 0.2400 11.00000 0.05 0.31 Q150 1 0.9009 0.2134 0.1136 11.00000 0.05 0.31 Q151 1 0.7824 -0.0495 0.1638 11.00000 0.05 0.31 Q152 1 0.5766 -0.0267 0.1528 11.00000 0.05 0.31 Q153 1 0.1822 0.6187 0.7196 11.00000 0.05 0.31 Q154 1 0.2972 0.5275 0.4830 11.00000 0.05 0.31 Q155 1 -0.0447 0.5580 0.2020 11.00000 0.05 0.30 Q156 1 0.6603 0.0941 0.1174 11.00000 0.05 0.30 Q157 1 0.2378 0.4270 0.2882 11.00000 0.05 0.30 Q158 1 0.5638 0.2699 0.0963 11.00000 0.05 0.30 Q159 1 0.1415 0.7992 0.2770 11.00000 0.05 0.30 Q160 1 0.5192 -0.1783 0.2047 11.00000 0.05 0.30 Q161 1 0.0799 0.5276 0.5532 11.00000 0.05 0.30 Q162 1 0.6377 -0.1320 0.1655 11.00000 0.05 0.30 Q163 1 0.5190 -0.0468 0.3867 11.00000 0.05 0.30 Q164 1 0.1444 0.5983 0.4117 11.00000 0.05 0.30 Q165 1 0.4188 0.3032 0.2085 11.00000 0.05 0.30 Q166 1 0.0981 0.5258 0.4599 11.00000 0.05 0.30 Q167 1 0.2610 0.7155 0.4692 11.00000 0.05 0.30 Q168 1 0.8172 -0.2568 0.0464 11.00000 0.05 0.30 Q169 1 0.6373 -0.2266 -0.0205 11.00000 0.05 0.30 Q170 1 0.2549 0.3920 0.2129 11.00000 0.05 0.30 Q171 1 0.1599 0.6101 0.3118 11.00000 0.05 0.30 Q172 1 0.1378 0.8133 0.3510 11.00000 0.05 0.30 Q173 1 0.1406 0.4608 0.4492 11.00000 0.05 0.30 Q174 1 0.2155 0.6325 0.4365 11.00000 0.05 0.30 Q175 1 0.6672 0.6987 0.2236 11.00000 0.05 0.30 Q176 1 0.3153 0.3595 0.3177 11.00000 0.05 0.30 Q177 1 0.7654 -0.0719 0.1709 11.00000 0.05 0.30 Q178 1 0.5621 0.0734 0.2993 11.00000 0.05 0.30 Q179 1 0.9354 0.0732 0.0681 11.00000 0.05 0.30 Q180 1 0.6800 0.6269 0.3482 11.00000 0.05 0.30 Q181 1 -0.0029 0.5033 0.2484 11.00000 0.05 0.30 Q182 1 0.6036 0.1334 0.2177 11.00000 0.05 0.30 Q183 1 0.1041 0.4388 0.5710 11.00000 0.05 0.30 Q184 1 0.3240 0.1029 0.3298 11.00000 0.05 0.30 Q185 1 0.3773 0.4172 0.3072 11.00000 0.05 0.30 Q186 1 0.8200 0.4520 0.4744 11.00000 0.05 0.29 Q187 1 0.3411 0.4184 0.2806 11.00000 0.05 0.29 Q188 1 0.2806 0.1080 0.3579 11.00000 0.05 0.29 Q189 1 0.8000 -0.0519 -0.0306 11.00000 0.05 0.29 Q190 1 0.7418 0.5414 0.3705 11.00000 0.05 0.29 Q191 1 0.7011 0.0108 0.0356 11.00000 0.05 0.29 Q192 1 0.6145 0.4967 0.1876 11.00000 0.05 0.29 Q193 1 0.1789 0.2233 0.2205 11.00000 0.05 0.29 Q194 1 0.7016 -0.0428 0.2183 11.00000 0.05 0.29 Q195 1 0.9426 -0.0081 -0.0297 11.00000 0.05 0.29 Q196 1 0.8196 0.4775 0.4360 11.00000 0.05 0.29 Q197 1 0.3231 0.2743 0.5143 11.00000 0.05 0.29 Q198 1 0.7599 -0.2400 0.0434 11.00000 0.05 0.29 Q199 1 0.4549 0.0014 0.1551 11.00000 0.05 0.29 Q200 1 0.3392 0.0173 0.1797 11.00000 0.05 0.29 ; _shelx_res_checksum 15576 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, 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 Eu1A Eu 0.69412(2) -0.01159(2) 0.18400(2) 0.01532(6) Uani 1 1 d . U . . . Eu2A Eu 0.80944(2) 0.02520(2) 0.07191(2) 0.01547(5) Uani 1 1 d . U . . . O1A O 0.80419(19) -0.08192(16) 0.19087(12) 0.0340(8) Uani 1 1 d . U . . . O2A O 0.86451(18) -0.06907(15) 0.12456(11) 0.0317(8) Uani 1 1 d . U . . . O3A O 0.81646(19) 0.06471(16) 0.15656(12) 0.0322(8) Uani 1 1 d . U . . . O4A O 0.79066(18) 0.05906(15) 0.23427(11) 0.0357(8) Uani 1 1 d . U . . . O5A O 0.64280(19) 0.08211(15) 0.13159(11) 0.0324(8) Uani 1 1 d . U . . . O6A O 0.6990(2) 0.09532(16) 0.06332(12) 0.0329(8) Uani 1 1 d . U . . . O7A O 0.69778(18) -0.04471(15) 0.09990(11) 0.0306(8) Uani 1 1 d . U . . . O8A O 0.71811(18) -0.05646(15) 0.02195(11) 0.0342(8) Uani 1 1 d . U . . . O9A O 0.63742(19) -0.13015(15) 0.18158(11) 0.0323(8) Uani 1 1 d . U . . . O10A O 0.55657(18) -0.04362(16) 0.17708(11) 0.0365(8) Uani 1 1 d . U . . . O11A O 0.8568(2) 0.14505(16) 0.06356(11) 0.0329(8) Uani 1 1 d D U . . . O12A O 0.94514(18) 0.06247(17) 0.07956(12) 0.0358(8) Uani 1 1 d . U . . . N1A N 0.6972(2) -0.05725(19) 0.27532(14) 0.0304(9) Uani 1 1 d . U . . . N2A N 0.6360(2) 0.06887(19) 0.24446(14) 0.0322(9) Uani 1 1 d . U . . . N3A N 0.8774(2) -0.05094(18) 0.01131(13) 0.0324(9) Uani 1 1 d . U . . . N4A N 0.7944(2) 0.06453(19) -0.02188(14) 0.0292(9) Uani 1 1 d . U . . . C1A C 0.8596(3) -0.0920(2) 0.16816(18) 0.0333(12) Uani 1 1 d . U . . . C2A C 0.9261(3) -0.1353(3) 0.19619(19) 0.0418(12) Uani 1 1 d . U . . . H2A H 0.901598 -0.171754 0.213436 0.050 Uiso 1 1 calc R U . A 1 C3A C 0.9724(3) -0.1732(2) 0.16261(18) 0.0465(13) Uani 1 1 d . U . . . H3AA H 0.938316 -0.200123 0.138014 0.070 Uiso 1 1 calc R U . . . H3AB H 1.008845 -0.203425 0.182940 0.070 Uiso 1 1 calc R U . . . H3AC H 0.999699 -0.140228 0.145411 0.070 Uiso 1 1 calc R U . . . C4A C 0.9720(4) -0.0988(3) 0.2346(2) 0.0376(15) Uani 0.793(5) 1 d . U P B 1 C5A C 0.9897(4) -0.0282(3) 0.2310(3) 0.0523(19) Uani 0.793(5) 1 d . U P B 1 H5A H 0.971849 -0.004766 0.200763 0.063 Uiso 0.793(5) 1 calc R U P B 1 C6A C 1.0323(4) 0.0069(3) 0.2706(3) 0.0520(19) Uani 0.793(5) 1 d . U P B 1 H6A H 1.041961 0.053953 0.267008 0.062 Uiso 0.793(5) 1 calc R U P B 1 C7A C 1.0606(5) -0.0249(4) 0.3145(3) 0.0491(18) Uani 0.793(5) 1 d . U P B 1 H7A H 1.089547 -0.000397 0.341227 0.059 Uiso 0.793(5) 1 calc R U P B 1 C8A C 1.0459(4) -0.0944(3) 0.3193(2) 0.0497(18) Uani 0.793(5) 1 d . U P B 1 H8A H 1.065671 -0.117159 0.349449 0.060 Uiso 0.793(5) 1 calc R U P B 1 C9A C 1.0023(3) -0.1309(3) 0.2800(2) 0.0439(17) Uani 0.793(5) 1 d . U P B 1 H9A H 0.993120 -0.177960 0.284104 0.053 Uiso 0.793(5) 1 calc R U P B 1 C4C C 0.9894(10) -0.0733(9) 0.2256(8) 0.060(4) Uani 0.207(5) 1 d G U P B 2 C5C C 1.0210(11) -0.0218(10) 0.1990(5) 0.060(4) Uani 0.207(5) 1 d G U P B 2 H5C H 1.008276 -0.019936 0.163777 0.072 Uiso 0.207(5) 1 calc R U P B 2 C6C C 1.0715(9) 0.0267(8) 0.2251(6) 0.060(4) Uani 0.207(5) 1 d G U P B 2 H6C H 1.092648 0.061102 0.207352 0.072 Uiso 0.207(5) 1 calc R U P B 2 C7C C 1.0905(10) 0.0238(9) 0.2778(6) 0.060(4) Uani 0.207(5) 1 d G U P B 2 H7C H 1.124278 0.056334 0.295272 0.072 Uiso 0.207(5) 1 calc R U P B 2 C8C C 1.0589(13) -0.0276(11) 0.3044(5) 0.060(4) Uani 0.207(5) 1 d G U P B 2 H8C H 1.071535 -0.029472 0.339619 0.072 Uiso 0.207(5) 1 calc R U P B 2 C9C C 1.0083(12) -0.0761(10) 0.2783(8) 0.060(4) Uani 0.207(5) 1 d G U P B 2 H9C H 0.987163 -0.110512 0.296045 0.072 Uiso 0.207(5) 1 calc R U P B 2 C10A C 0.8273(3) 0.0852(2) 0.20296(18) 0.0352(12) Uani 1 1 d . U . . . C11A C 0.8817(3) 0.1438(2) 0.22240(17) 0.0356(12) Uani 1 1 d . U . . . H11A H 0.911082 0.129641 0.255433 0.043 Uiso 1 1 calc R U . . . C12A C 0.9402(3) 0.1631(2) 0.18812(17) 0.0460(13) Uani 1 1 d . U . . . H12A H 0.913485 0.183880 0.157368 0.069 Uiso 1 1 calc R U . . . H12B H 0.966463 0.121946 0.180021 0.069 Uiso 1 1 calc R U . . . H12C H 0.977268 0.195364 0.205588 0.069 Uiso 1 1 calc R U . . . C13A C 0.83353(18) 0.20723(13) 0.23117(12) 0.0382(12) Uani 1 1 d G U . . . C14A C 0.7735(2) 0.22965(16) 0.19368(10) 0.0497(14) Uani 1 1 d G U . . . H14A H 0.762778 0.206375 0.162760 0.060 Uiso 1 1 calc R U . . . C15A C 0.72938(17) 0.28687(17) 0.20239(12) 0.0501(15) Uani 1 1 d G U . . . H15A H 0.689201 0.301875 0.177306 0.060 Uiso 1 1 calc R U . . . C16A C 0.74536(18) 0.32166(14) 0.24860(14) 0.0516(15) Uani 1 1 d G U . . . H16A H 0.715866 0.359944 0.254434 0.062 Uiso 1 1 calc R U . . . C17A C 0.8054(2) 0.29924(15) 0.28610(10) 0.0451(13) Uani 1 1 d G U . . . H17A H 0.816108 0.322513 0.317016 0.054 Uiso 1 1 calc R U . . . C18A C 0.84950(16) 0.24202(16) 0.27738(10) 0.0403(12) Uani 1 1 d G U . . . H18A H 0.889685 0.227013 0.302471 0.048 Uiso 1 1 calc R U . . . C19A C 0.6429(3) 0.1032(2) 0.08756(19) 0.0341(12) Uani 1 1 d . U . . . C20A C 0.5708(3) 0.1391(3) 0.05978(18) 0.0387(13) Uani 1 1 d . U . . . H20A H 0.586024 0.163744 0.031004 0.046 Uiso 1 1 calc R U . . . C21A C 0.5132(3) 0.0831(3) 0.0373(2) 0.0596(15) Uani 1 1 d . U . . . H21A H 0.465796 0.104571 0.021256 0.089 Uiso 1 1 calc R U . . . H21B H 0.503009 0.052851 0.063907 0.089 Uiso 1 1 calc R U . . . H21C H 0.534440 0.056646 0.012607 0.089 Uiso 1 1 calc R U . . . C22A C 0.5384(2) 0.19201(15) 0.09053(12) 0.0428(13) Uani 1 1 d G U . . . C23A C 0.56452(18) 0.25953(18) 0.08636(12) 0.0550(15) Uani 1 1 d G U . . . H23A H 0.600110 0.269076 0.065316 0.066 Uiso 1 1 calc R U . . . C24A C 0.5374(2) 0.31277(14) 0.11364(14) 0.0699(17) Uani 1 1 d G U . . . H24A H 0.554909 0.357942 0.110847 0.084 Uiso 1 1 calc R U . . . C25A C 0.4842(2) 0.29850(19) 0.14509(13) 0.0695(18) Uani 1 1 d G U . . . H25A H 0.466121 0.334124 0.163337 0.083 Uiso 1 1 calc R U . . . C26A C 0.45812(19) 0.2310(2) 0.14926(12) 0.0653(17) Uani 1 1 d G U . . . H26A H 0.422533 0.221439 0.170297 0.078 Uiso 1 1 calc R U . . . C27A C 0.4852(2) 0.17774(16) 0.12198(13) 0.0608(16) Uani 1 1 d G U . . . H27A H 0.467732 0.132572 0.124767 0.073 Uiso 1 1 calc R U . . . C28A C 0.6869(3) -0.0779(2) 0.05887(18) 0.0344(11) Uani 1 1 d . U . . . C29A C 0.6380(3) -0.1431(2) 0.05109(17) 0.0361(11) Uani 1 1 d . U . . . H29A H 0.629071 -0.157626 0.084713 0.043 Uiso 1 1 calc R U . . . C30A C 0.5582(3) -0.1226(2) 0.01994(18) 0.0440(12) Uani 1 1 d . U . . . H30A H 0.563127 -0.114437 -0.014760 0.066 Uiso 1 1 calc R U . . . H30B H 0.540016 -0.081179 0.033957 0.066 Uiso 1 1 calc R U . . . H30C H 0.521929 -0.159581 0.021348 0.066 Uiso 1 1 calc R U . . . C31A C 0.6811(3) -0.2015(2) 0.03083(17) 0.0362(11) Uani 1 1 d . U . . . C32A C 0.7564(3) -0.2161(2) 0.05407(18) 0.0432(13) Uani 1 1 d . U . . . H32A H 0.779747 -0.189350 0.081479 0.052 Uiso 1 1 calc R U . . . C33A C 0.7967(3) -0.2694(2) 0.0371(2) 0.0472(13) Uani 1 1 d . U . . . H33A H 0.847147 -0.278457 0.053103 0.057 Uiso 1 1 calc R U . . . C34A C 0.7633(3) -0.3097(2) -0.0034(2) 0.0495(14) Uani 1 1 d . U . . . H34A H 0.790333 -0.346667 -0.014282 0.059 Uiso 1 1 calc R U . . . C35A C 0.6897(3) -0.2946(2) -0.02745(19) 0.0504(14) Uani 1 1 d . U . . . H35A H 0.667163 -0.320042 -0.055773 0.061 Uiso 1 1 calc R U . . . C36A C 0.6493(3) -0.2419(2) -0.00966(18) 0.0406(12) Uani 1 1 d . U . . . H36A H 0.598760 -0.233237 -0.025599 0.049 Uiso 1 1 calc R U . . . C37A C 0.5704(3) -0.1070(3) 0.18325(18) 0.0339(12) Uani 1 1 d . U . . . C38A C 0.5071(3) -0.1564(3) 0.19245(18) 0.0426(13) Uani 1 1 d . U . . . H38A H 0.532528 -0.197003 0.210121 0.051 Uiso 1 1 calc R U . . . C39A C 0.4574(3) -0.1241(3) 0.22731(19) 0.0594(15) Uani 1 1 d . U . . . H39A H 0.433794 -0.082424 0.212040 0.089 Uiso 1 1 calc R U . . . H39B H 0.489043 -0.113005 0.259370 0.089 Uiso 1 1 calc R U . . . H39C H 0.417836 -0.156283 0.232555 0.089 Uiso 1 1 calc R U . . . C40A C 0.4601(3) -0.1824(2) 0.14117(19) 0.0376(12) Uani 1 1 d . U . . . C41A C 0.3941(3) -0.1502(2) 0.11742(19) 0.0473(13) Uani 1 1 d . U . . . H41A H 0.376108 -0.111381 0.132417 0.057 Uiso 1 1 calc R U . . . C42A C 0.3536(3) -0.1741(3) 0.07184(19) 0.0529(14) Uani 1 1 d . U . . . H42A H 0.308237 -0.152162 0.056611 0.063 Uiso 1 1 calc R U . . . C43A C 0.3809(3) -0.2302(3) 0.04926(18) 0.0499(13) Uani 1 1 d . U . . . H43A H 0.353867 -0.246333 0.018389 0.060 Uiso 1 1 calc R U . . . C44A C 0.4473(3) -0.2629(2) 0.07146(18) 0.0485(13) Uani 1 1 d . U . . . H44A H 0.465477 -0.301048 0.055840 0.058 Uiso 1 1 calc R U . . . C45A C 0.4872(3) -0.2386(2) 0.11737(19) 0.0432(13) Uani 1 1 d . U . . . H45A H 0.532737 -0.260429 0.132401 0.052 Uiso 1 1 calc R U . . . C46A C 0.9259(3) 0.1241(3) 0.06698(19) 0.0409(13) Uani 1 1 d . U . . . C47A C 0.9858(3) 0.1737(2) 0.05175(18) 0.0403(12) Uani 1 1 d . U . . . H47A H 0.965972 0.221201 0.052605 0.048 Uiso 1 1 calc R U . . . C48A C 1.0636(3) 0.1693(3) 0.08883(18) 0.0545(15) Uani 1 1 d . U . . . H48A H 1.080699 0.121951 0.091715 0.082 Uiso 1 1 calc R U . . . H48B H 1.057019 0.186135 0.121616 0.082 Uiso 1 1 calc R U . . . H48C H 1.101397 0.197206 0.076240 0.082 Uiso 1 1 calc R U . . . C49A C 0.9914(3) 0.1557(2) -0.00406(18) 0.0395(11) Uani 1 1 d . U . . . C50A C 1.0391(3) 0.1033(2) -0.01411(18) 0.0445(12) Uani 1 1 d . U . . . H50A H 1.067633 0.078158 0.012437 0.053 Uiso 1 1 calc R U . . . C51A C 1.0448(3) 0.0877(3) -0.0644(2) 0.0539(14) Uani 1 1 d . U . . . H51A H 1.077039 0.052187 -0.071670 0.065 Uiso 1 1 calc R U . . . C52A C 1.0020(3) 0.1257(3) -0.1029(2) 0.0530(14) Uani 1 1 d . U . . . H52A H 1.005731 0.116017 -0.136514 0.064 Uiso 1 1 calc R U . . . C53A C 0.9541(3) 0.1773(3) -0.0925(2) 0.0509(13) Uani 1 1 d . U . . . H53A H 0.924473 0.202344 -0.118704 0.061 Uiso 1 1 calc R U . . . C54A C 0.9501(3) 0.1919(2) -0.04285(18) 0.0413(12) Uani 1 1 d . U . . . H54A H 0.918082 0.227629 -0.035683 0.050 Uiso 1 1 calc R U . . . C55A C 0.7287(3) -0.1172(2) 0.29048(17) 0.0351(12) Uani 1 1 d . U . . . H55A H 0.750331 -0.143636 0.267456 0.042 Uiso 1 1 calc R U . . . C56A C 0.7314(3) -0.1428(2) 0.33927(18) 0.0413(13) Uani 1 1 d . U . . . H56A H 0.753080 -0.186120 0.348063 0.050 Uiso 1 1 calc R U . . . C57A C 0.7019(3) -0.1040(2) 0.37457(18) 0.0429(13) Uani 1 1 d . U . . . H57A H 0.703865 -0.120410 0.407503 0.052 Uiso 1 1 calc R U . . . C58A C 0.6688(3) -0.0396(2) 0.36000(17) 0.0358(11) Uani 1 1 d . U . . . C59A C 0.6687(3) -0.0193(3) 0.30988(17) 0.0361(12) Uani 1 1 d . U . . . C60A C 0.6363(3) 0.0492(2) 0.29401(18) 0.0359(12) Uani 1 1 d . U . . . C61A C 0.6391(3) 0.0041(3) 0.39386(18) 0.0454(15) Uani 1 1 d . U . . . H61A H 0.640281 -0.010515 0.427154 0.054 Uiso 1 1 calc R U . . . C62A C 0.6087(3) 0.0670(3) 0.37920(19) 0.0478(14) Uani 1 1 d . U . . . H62A H 0.588430 0.094583 0.402222 0.057 Uiso 1 1 calc R U . . . C63A C 0.6075(3) 0.0913(3) 0.32848(18) 0.0411(13) Uani 1 1 d . U . . . C64A C 0.5789(3) 0.1562(3) 0.31333(18) 0.0502(15) Uani 1 1 d . U . . . H64A H 0.559628 0.185465 0.335807 0.060 Uiso 1 1 calc R U . . . C65A C 0.5797(3) 0.1762(3) 0.2644(2) 0.0549(15) Uani 1 1 d . U . . . H65A H 0.561030 0.219576 0.252850 0.066 Uiso 1 1 calc R U . . . C66A C 0.6089(3) 0.1309(2) 0.23247(18) 0.0437(13) Uani 1 1 d . U . . . H66A H 0.609282 0.145950 0.199456 0.052 Uiso 1 1 calc R U . . . C67A C 0.9165(3) -0.1085(3) 0.02596(19) 0.0472(13) Uani 1 1 d . U . . . H67A H 0.921114 -0.120959 0.059976 0.057 Uiso 1 1 calc R U . . . C68A C 0.9511(3) -0.1520(3) -0.00495(19) 0.0531(15) Uani 1 1 d . U . . . H68A H 0.977958 -0.191523 0.007956 0.064 Uiso 1 1 calc R U . . . C69A C 0.9441(3) -0.1342(3) -0.05546(19) 0.0451(14) Uani 1 1 d . U . . . H69A H 0.965951 -0.162124 -0.077531 0.054 Uiso 1 1 calc R U . . . C70A C 0.9034(3) -0.0731(2) -0.07364(17) 0.0372(12) Uani 1 1 d . U . . . C71A C 0.8721(3) -0.0341(3) -0.03792(17) 0.0343(11) Uani 1 1 d . U . . . C72A C 0.8278(2) 0.0260(3) -0.05644(16) 0.0334(10) Uani 1 1 d . U . . . C73A C 0.8938(3) -0.0533(2) -0.12511(18) 0.0380(13) Uani 1 1 d . U . . . H73A H 0.915790 -0.079950 -0.147842 0.046 Uiso 1 1 calc R U . . . C74A C 0.8537(3) 0.0031(2) -0.14136(17) 0.0366(12) Uani 1 1 d . U . . . H74A H 0.848346 0.015413 -0.175448 0.044 Uiso 1 1 calc R U . . . C75A C 0.8188(3) 0.0452(2) -0.10833(17) 0.0346(11) Uani 1 1 d . U . . . C76A C 0.7761(3) 0.1055(2) -0.12432(17) 0.0376(12) Uani 1 1 d . U . . . H76A H 0.769859 0.119986 -0.157982 0.045 Uiso 1 1 calc R U . . . C77A C 0.7437(3) 0.1426(2) -0.08962(17) 0.0358(12) Uani 1 1 d . U . . . H77A H 0.714411 0.182038 -0.099504 0.043 Uiso 1 1 calc R U . . . C78A C 0.7554(3) 0.1202(2) -0.03948(17) 0.0334(11) Uani 1 1 d . U . . . H78A H 0.733833 0.146815 -0.016489 0.040 Uiso 1 1 calc R U . . . Eu1B Eu 0.30445(2) 0.47617(2) 0.31354(2) 0.01715(6) Uani 1 1 d . U . . . Eu2B Eu 0.20766(2) 0.52825(2) 0.42908(2) 0.01651(5) Uani 1 1 d . U . . . O1B O 0.1983(2) 0.40341(16) 0.31808(12) 0.0340(8) Uani 1 1 d . U . . . O2B O 0.14617(18) 0.42846(15) 0.38733(11) 0.0329(8) Uani 1 1 d . U . . . O3B O 0.19576(18) 0.54614(14) 0.34164(11) 0.0312(8) Uani 1 1 d . U . . . O4B O 0.20433(17) 0.54934(15) 0.26051(11) 0.0338(8) Uani 1 1 d . U . . . O5B O 0.35879(18) 0.57828(15) 0.35133(11) 0.0332(8) Uani 1 1 d . U . . . O6B O 0.3145(2) 0.60063(16) 0.42360(12) 0.0321(8) Uani 1 1 d . U . . . O7B O 0.31521(19) 0.45554(16) 0.40240(11) 0.0333(8) Uani 1 1 d . U . . . O8B O 0.31277(17) 0.46763(16) 0.48352(11) 0.0347(7) Uani 1 1 d . U . . . O9B O 0.36579(19) 0.35855(15) 0.32582(12) 0.0352(8) Uani 1 1 d D U . . . O10B O 0.44302(19) 0.44716(16) 0.32721(12) 0.0385(8) Uani 1 1 d . U . . . O11B O 0.15726(19) 0.65127(15) 0.41669(11) 0.0339(8) Uani 1 1 d D U . . . O12B O 0.07642(18) 0.57212(16) 0.43563(11) 0.0346(8) Uani 1 1 d . U . . . N1B N 0.2877(2) 0.41009(19) 0.22792(14) 0.0346(10) Uani 1 1 d . U . . . N2B N 0.3629(2) 0.5334(2) 0.23954(13) 0.0347(8) Uani 1 1 d . U . . . N3B N 0.1562(2) 0.45910(19) 0.49977(13) 0.0324(9) Uani 1 1 d . U . . . N4B N 0.2179(2) 0.58821(19) 0.51657(14) 0.0318(9) Uani 1 1 d . U . . . C1B C 0.1436(3) 0.4013(3) 0.34387(19) 0.0353(12) Uani 1 1 d . U . . . C2B C 0.0690(3) 0.3648(2) 0.32039(17) 0.0366(12) Uani 1 1 d . U . . . H2B H 0.028372 0.400299 0.316711 0.044 Uiso 1 1 calc R U . . . C3B C 0.0708(3) 0.3372(2) 0.26577(17) 0.0448(13) Uani 1 1 d . U . . . H3BA H 0.019879 0.322625 0.250235 0.067 Uiso 1 1 calc R U . . . H3BB H 0.105726 0.298601 0.267655 0.067 Uiso 1 1 calc R U . . . H3BC H 0.088006 0.373533 0.245799 0.067 Uiso 1 1 calc R U . . . C4B C 0.04453(18) 0.30867(13) 0.35463(11) 0.0375(12) Uani 1 1 d G U . . . C5B C 0.07048(17) 0.24074(15) 0.35252(11) 0.0474(13) Uani 1 1 d G U . . . H5B H 0.106113 0.229656 0.331836 0.057 Uiso 1 1 calc R U . . . C6B C 0.04318(19) 0.18938(12) 0.38133(12) 0.0535(14) Uani 1 1 d G U . . . H6B H 0.060542 0.143929 0.379922 0.064 Uiso 1 1 calc R U . . . C7B C -0.01007(19) 0.20595(14) 0.41225(11) 0.0524(14) Uani 1 1 d G U . . . H7B H -0.028341 0.171581 0.431523 0.063 Uiso 1 1 calc R U . . . C8B C -0.03602(17) 0.27387(17) 0.41435(11) 0.0501(14) Uani 1 1 d G U . . . H8B H -0.071654 0.284959 0.435038 0.060 Uiso 1 1 calc R U . . . C9B C -0.00872(18) 0.32524(12) 0.38554(12) 0.0422(13) Uani 1 1 d G U . . . H9B H -0.026084 0.370686 0.386953 0.051 Uiso 1 1 calc R U . . . C10B C 0.1698(3) 0.5668(2) 0.29584(17) 0.0320(11) Uani 1 1 d . U . . . C11B C 0.0953(3) 0.6083(2) 0.28706(17) 0.0369(11) Uani 1 1 d . U . . . H11B H 0.092687 0.634346 0.318216 0.044 Uiso 1 1 calc R U . . . C12B C 0.0925(3) 0.6602(2) 0.24412(17) 0.0423(12) Uani 1 1 d . U . . . H12D H 0.098408 0.636190 0.213555 0.063 Uiso 1 1 calc R U . . . H12E H 0.133680 0.693223 0.252698 0.063 Uiso 1 1 calc R U . . . H12F H 0.043753 0.683984 0.238908 0.063 Uiso 1 1 calc R U . . . C13B C 0.02685(14) 0.55796(13) 0.27794(11) 0.0364(11) Uani 1 1 d G U . . . C14B C 0.01331(15) 0.51789(15) 0.23403(10) 0.0398(11) Uani 1 1 d G U . . . H14B H 0.046346 0.521110 0.210498 0.048 Uiso 1 1 calc R U . . . C15B C -0.04958(17) 0.47299(14) 0.22530(9) 0.0451(12) Uani 1 1 d G U . . . H15B H -0.058638 0.446184 0.195924 0.054 Uiso 1 1 calc R U . . . C16B C -0.09895(14) 0.46817(14) 0.26048(11) 0.0465(12) Uani 1 1 d G U . . . H16B H -0.141038 0.438139 0.254637 0.056 Uiso 1 1 calc R U . . . C17B C -0.08542(16) 0.50825(15) 0.30439(10) 0.0447(12) Uani 1 1 d G U . . . H17B H -0.118454 0.505020 0.327924 0.054 Uiso 1 1 calc R U . . . C18B C -0.02252(17) 0.55314(13) 0.31312(9) 0.0403(11) Uani 1 1 d G U . . . H18B H -0.013471 0.579948 0.342499 0.048 Uiso 1 1 calc R U . . . C19B C 0.3641(3) 0.6054(2) 0.39549(18) 0.0365(12) Uani 1 1 d . U . . . C20B C 0.4388(3) 0.6444(2) 0.41701(17) 0.0400(12) Uani 1 1 d . U . . . H20B H 0.424565 0.683815 0.436629 0.048 Uiso 1 1 calc R U . . . C21B C 0.4876(3) 0.5932(2) 0.45543(18) 0.0497(13) Uani 1 1 d . U . . . H21D H 0.498577 0.551989 0.437832 0.075 Uiso 1 1 calc R U . . . H21E H 0.458981 0.581216 0.481619 0.075 Uiso 1 1 calc R U . . . H21F H 0.535311 0.615182 0.470381 0.075 Uiso 1 1 calc R U . . . C22B C 0.48406(17) 0.67283(16) 0.37854(11) 0.0401(12) Uani 1 1 d G U . . . C23B C 0.48854(18) 0.74443(15) 0.37328(12) 0.0523(14) Uani 1 1 d G U . . . H23B H 0.460988 0.773460 0.391420 0.063 Uiso 1 1 calc R U . . . C24B C 0.5342(2) 0.77263(12) 0.34089(13) 0.0623(16) Uani 1 1 d G U . . . H24B H 0.537187 0.820540 0.337373 0.075 Uiso 1 1 calc R U . . . C25B C 0.57537(18) 0.72924(18) 0.31378(11) 0.0568(15) Uani 1 1 d G U . . . H25B H 0.605918 0.748113 0.292111 0.068 Uiso 1 1 calc R U . . . C26B C 0.57090(18) 0.65764(17) 0.31904(11) 0.0545(14) Uani 1 1 d G U . . . H26B H 0.598450 0.628606 0.300895 0.065 Uiso 1 1 calc R U . . . C27B C 0.52524(19) 0.62943(12) 0.35142(12) 0.0475(13) Uani 1 1 d G U . . . H27B H 0.522251 0.581525 0.354941 0.057 Uiso 1 1 calc R U . . . C28B C 0.3407(3) 0.4382(3) 0.44859(19) 0.0388(12) Uani 1 1 d . U . . . C29B C 0.3952(3) 0.3793(2) 0.46117(18) 0.0412(12) Uani 1 1 d . U . . . H29B H 0.416677 0.368122 0.430689 0.049 Uiso 1 1 calc R U . . . C30B C 0.4639(3) 0.4017(2) 0.50387(19) 0.0494(13) Uani 1 1 d . U . . . H30D H 0.495494 0.362065 0.514873 0.074 Uiso 1 1 calc R U . . . H30E H 0.443663 0.420539 0.532113 0.074 Uiso 1 1 calc R U . . . H30F H 0.494455 0.436322 0.490763 0.074 Uiso 1 1 calc R U . . . C31B C 0.35041(17) 0.31663(14) 0.47421(12) 0.0390(12) Uani 1 1 d G U . . . C32B C 0.36210(17) 0.28902(16) 0.52300(10) 0.0467(13) Uani 1 1 d G U . . . H32B H 0.400611 0.307013 0.547982 0.056 Uiso 1 1 calc R U . . . C33B C 0.3162(2) 0.23451(16) 0.53444(10) 0.0553(15) Uani 1 1 d G U . . . H33B H 0.324048 0.216032 0.567083 0.066 Uiso 1 1 calc R U . . . C34B C 0.25866(19) 0.20761(14) 0.49710(14) 0.0562(15) Uani 1 1 d G U . . . H34B H 0.227973 0.171141 0.504755 0.067 Uiso 1 1 calc R U . . . C35B C 0.24697(17) 0.23523(16) 0.44831(12) 0.0563(16) Uani 1 1 d G U . . . H35B H 0.208461 0.217230 0.423324 0.068 Uiso 1 1 calc R U . . . C36B C 0.29284(19) 0.28974(16) 0.43686(9) 0.0477(14) Uani 1 1 d G U . . . H36B H 0.285023 0.308211 0.404222 0.057 Uiso 1 1 calc R U . . . C37B C 0.0961(3) 0.6357(2) 0.43202(17) 0.0354(12) Uani 1 1 d . U . . . C38B C 0.0431(3) 0.6900(2) 0.44761(17) 0.0390(11) Uani 1 1 d . U . . . H38B H 0.029306 0.675364 0.479975 0.047 Uiso 1 1 calc R U . . . C39B C 0.0828(3) 0.7625(2) 0.45600(17) 0.0479(13) Uani 1 1 d . U . . . H39D H 0.091951 0.780374 0.424048 0.072 Uiso 1 1 calc R U . . . H39E H 0.131213 0.757953 0.478914 0.072 Uiso 1 1 calc R U . . . H39F H 0.049851 0.793851 0.470197 0.072 Uiso 1 1 calc R U . . . C40B C -0.0308(3) 0.6932(2) 0.40862(19) 0.0382(12) Uani 1 1 d . U . . . C41B C -0.0967(3) 0.6626(2) 0.4183(2) 0.0468(13) Uani 1 1 d . U . . . H41B H -0.096069 0.642985 0.450137 0.056 Uiso 1 1 calc R U . . . C42B C -0.1638(3) 0.6593(3) 0.3834(2) 0.0556(14) Uani 1 1 d . U . . . H42B H -0.207576 0.637780 0.391350 0.067 Uiso 1 1 calc R U . . . C43B C -0.1649(3) 0.6888(3) 0.3363(2) 0.0545(15) Uani 1 1 d . U . . . H43B H -0.209673 0.686938 0.311967 0.065 Uiso 1 1 calc R U . . . C44B C -0.1004(3) 0.7209(2) 0.3253(2) 0.0514(14) Uani 1 1 d . U . . . H44B H -0.101721 0.741275 0.293653 0.062 Uiso 1 1 calc R U . . . C45B C -0.0338(3) 0.7230(2) 0.36088(19) 0.0451(13) Uani 1 1 d . U . . . H45B H 0.009874 0.744630 0.352963 0.054 Uiso 1 1 calc R U . . . C46B C 0.4324(3) 0.3827(3) 0.32658(19) 0.0381(12) Uani 1 1 d . U . . . C47B C 0.5016(3) 0.3341(3) 0.3279(2) 0.0461(13) Uani 1 1 d . U . . . H47B H 0.482160 0.290427 0.311622 0.055 Uiso 1 1 calc R U . C 1 C48B C 0.5571(3) 0.3653(2) 0.2964(2) 0.0528(14) Uani 1 1 d . U . . . H48D H 0.603244 0.337693 0.300234 0.079 Uiso 1 1 calc R U . . . H48E H 0.570025 0.411767 0.307726 0.079 Uiso 1 1 calc R U . . . H48F H 0.532939 0.366091 0.261246 0.079 Uiso 1 1 calc R U . . . C49B C 0.5378(10) 0.3173(9) 0.3844(6) 0.044(3) Uani 0.67(7) 1 d . U P D 1 C50B C 0.5156(13) 0.2610(9) 0.4095(7) 0.044(3) Uani 0.67(7) 1 d . U P D 1 H50B H 0.476055 0.232445 0.393372 0.053 Uiso 0.67(7) 1 calc R U P D 1 C51B C 0.5513(15) 0.2461(8) 0.4582(7) 0.046(4) Uani 0.67(7) 1 d . U P D 1 H51B H 0.535841 0.207077 0.474308 0.055 Uiso 0.67(7) 1 calc R U P D 1 C52B C 0.6077(10) 0.2863(11) 0.4834(6) 0.047(3) Uani 0.67(7) 1 d . U P D 1 H52B H 0.630616 0.275534 0.516544 0.056 Uiso 0.67(7) 1 calc R U P D 1 C53B C 0.6309(9) 0.3424(13) 0.4599(7) 0.046(3) Uani 0.67(7) 1 d . U P D 1 H53B H 0.669957 0.370699 0.476914 0.055 Uiso 0.67(7) 1 calc R U P D 1 C54B C 0.5962(12) 0.3582(9) 0.4101(6) 0.046(3) Uani 0.67(7) 1 d . U P D 1 H54B H 0.612801 0.396755 0.394083 0.056 Uiso 0.67(7) 1 calc R U P D 1 C49D C 0.535(2) 0.316(2) 0.3769(16) 0.058(5) Uani 0.33(7) 1 d G U P D 2 C50D C 0.499(2) 0.262(2) 0.3986(18) 0.058(5) Uani 0.33(7) 1 d G U P D 2 H50D H 0.454798 0.241429 0.380731 0.070 Uiso 0.33(7) 1 calc R U P D 2 C51D C 0.531(2) 0.2387(17) 0.4471(18) 0.058(5) Uani 0.33(7) 1 d G U P D 2 H51D H 0.506897 0.202581 0.461667 0.070 Uiso 0.33(7) 1 calc R U P D 2 C52D C 0.597(2) 0.269(2) 0.4738(17) 0.058(5) Uani 0.33(7) 1 d G U P D 2 H52D H 0.617913 0.253869 0.506279 0.070 Uiso 0.33(7) 1 calc R U P D 2 C53D C 0.6323(18) 0.323(2) 0.4521(16) 0.058(5) Uani 0.33(7) 1 d G U P D 2 H53D H 0.676832 0.344006 0.469957 0.070 Uiso 0.33(7) 1 calc R U P D 2 C54D C 0.601(2) 0.347(2) 0.4036(16) 0.058(5) Uani 0.33(7) 1 d G U P D 2 H54D H 0.624735 0.382856 0.389021 0.070 Uiso 0.33(7) 1 calc R U P D 2 C55B C 0.2508(3) 0.3495(2) 0.22046(19) 0.0444(13) Uani 1 1 d . U . . . H55B H 0.230792 0.331020 0.247569 0.053 Uiso 1 1 calc DR U . . . C56B C 0.2399(3) 0.3118(3) 0.17589(19) 0.0480(14) Uani 1 1 d . U . . . H56B H 0.213375 0.269812 0.173404 0.058 Uiso 1 1 calc R U . . . C57B C 0.2691(3) 0.3379(3) 0.13503(18) 0.0452(13) Uani 1 1 d . U . . . H57B H 0.262463 0.313718 0.104472 0.054 Uiso 1 1 calc R U . . . C58B C 0.3087(3) 0.4010(3) 0.14014(18) 0.0403(12) Uani 1 1 d . U . . . C59B C 0.3174(3) 0.4350(2) 0.18772(18) 0.0361(11) Uani 1 1 d . U . . . C60B C 0.3578(3) 0.4985(3) 0.19389(18) 0.0398(12) Uani 1 1 d . U . . . C61B C 0.3399(3) 0.4309(3) 0.10034(18) 0.0450(13) Uani 1 1 d . U . . . H61B H 0.333122 0.408178 0.069185 0.054 Uiso 1 1 calc R U . . . C62B C 0.3792(3) 0.4913(3) 0.10551(18) 0.0458(14) Uani 1 1 d . U . . . H62B H 0.398782 0.509804 0.078236 0.055 Uiso 1 1 calc R U . . . C63B C 0.3908(2) 0.5272(3) 0.15383(16) 0.0398(10) Uani 1 1 d . U . . . C64B C 0.4289(3) 0.5900(2) 0.16136(18) 0.0440(13) Uani 1 1 d . U . . . H64B H 0.451228 0.609341 0.135526 0.053 Uiso 1 1 calc R U . . . C65B C 0.4340(3) 0.6238(2) 0.2070(2) 0.0455(13) Uani 1 1 d . U . . . H65B H 0.460268 0.665720 0.212664 0.055 Uiso 1 1 calc R U . . . C66B C 0.3988(3) 0.5939(2) 0.24483(18) 0.0441(13) Uani 1 1 d . U . . . H66B H 0.400876 0.617886 0.275241 0.053 Uiso 1 1 calc R U . . . C67B C 0.1313(3) 0.3935(2) 0.49353(18) 0.0428(13) Uani 1 1 d . U . . . H67B H 0.132532 0.372073 0.462524 0.051 Uiso 1 1 calc R U . . . C68B C 0.1033(3) 0.3552(2) 0.53131(18) 0.0433(13) Uani 1 1 d . U . . . H68B H 0.088317 0.309149 0.525827 0.052 Uiso 1 1 calc R U . . . C69B C 0.0987(3) 0.3872(3) 0.57596(18) 0.0428(13) Uani 1 1 d . U . . . H69B H 0.078796 0.363513 0.601091 0.051 Uiso 1 1 calc R U . . . C70B C 0.1242(3) 0.4561(2) 0.58414(17) 0.0377(12) Uani 1 1 d . U . . . C71B C 0.1536(3) 0.4897(2) 0.54539(17) 0.0335(11) Uani 1 1 d . U . . . C72B C 0.1870(3) 0.5581(2) 0.55428(18) 0.0350(12) Uani 1 1 d . U . . . C73B C 0.1255(3) 0.4916(3) 0.63189(18) 0.0449(14) Uani 1 1 d . U . . . H73B H 0.105713 0.469443 0.657746 0.054 Uiso 1 1 calc R U . . . C74B C 0.1542(3) 0.5545(3) 0.63948(19) 0.0468(14) Uani 1 1 d . U . . . H74B H 0.153435 0.576202 0.670454 0.056 Uiso 1 1 calc R U . . . C75B C 0.1866(3) 0.5905(2) 0.60115(18) 0.0388(12) Uani 1 1 d . U . . . C76B C 0.2193(3) 0.6554(3) 0.60841(18) 0.0445(13) Uani 1 1 d . U . . . H76B H 0.219274 0.678393 0.638987 0.053 Uiso 1 1 calc R U . . . C77B C 0.2514(3) 0.6862(3) 0.57174(18) 0.0458(13) Uani 1 1 d . U . . . H77B H 0.273554 0.730116 0.576415 0.055 Uiso 1 1 calc R U . . . C78B C 0.2501(3) 0.6487(2) 0.52562(18) 0.0389(12) Uani 1 1 d . U . . . H78B H 0.273593 0.668700 0.500559 0.047 Uiso 1 1 calc R U . . . O1L O 0.6759(2) 0.74390(17) 0.16187(13) 0.0548(10) Uani 1 1 d D U . . . H1OL H 0.665(3) 0.7798(11) 0.1740(13) 0.082 Uiso 1 1 d D U . . . O2L O 0.7769(2) 0.74713(19) 0.21922(15) 0.0795(13) Uani 1 1 d . U . . . C1L C 0.7387(3) 0.7186(2) 0.18435(18) 0.0379(11) Uani 1 1 d . U . . . C2L C 0.7619(3) 0.6520(2) 0.16075(17) 0.0354(11) Uani 1 1 d . U . . . H2L H 0.760211 0.660862 0.124468 0.042 Uiso 1 1 calc R U . . . C3L C 0.8437(3) 0.6324(2) 0.1833(2) 0.0563(14) Uani 1 1 d . U . . . H3LA H 0.859030 0.592793 0.165684 0.084 Uiso 1 1 calc R U . . . H3LB H 0.846748 0.621381 0.218588 0.084 Uiso 1 1 calc R U . . . H3LC H 0.877516 0.670672 0.179942 0.084 Uiso 1 1 calc R U . . . C4L C 0.70386(16) 0.59589(13) 0.16526(12) 0.0306(10) Uani 1 1 d G U . . . C5L C 0.70152(17) 0.56504(16) 0.21197(10) 0.0455(13) Uani 1 1 d G U . . . H5L H 0.735647 0.579332 0.240747 0.055 Uiso 1 1 calc R U . . . C6L C 0.6482(2) 0.51283(16) 0.21565(11) 0.0635(15) Uani 1 1 d G U . . . H6L H 0.646593 0.492186 0.246903 0.076 Uiso 1 1 calc R U . . . C7L C 0.59715(17) 0.49146(15) 0.17264(15) 0.0706(17) Uani 1 1 d G U . . . H7L H 0.561453 0.456529 0.175103 0.085 Uiso 1 1 calc R U . . . C8L C 0.59950(17) 0.52231(18) 0.12593(12) 0.0679(15) Uani 1 1 d G U . . . H8L H 0.565366 0.508017 0.097147 0.081 Uiso 1 1 calc R U . . . C9L C 0.65285(19) 0.57452(17) 0.12224(9) 0.0539(14) Uani 1 1 d G U . . . H9L H 0.654419 0.595164 0.090991 0.065 Uiso 1 1 calc R U . . . O3L O 0.7832(2) 0.26433(18) 0.05675(14) 0.0492(10) Uani 1 1 d D U . . . H3OL H 0.810(2) 0.2311(12) 0.0558(18) 0.074 Uiso 1 1 d D U . . . O4L O 0.8905(2) 0.31314(16) 0.09839(13) 0.0483(9) Uani 1 1 d . U . . . C10L C 0.8236(3) 0.3182(3) 0.0775(2) 0.0454(13) Uani 1 1 d . U . . . C11L C 0.7765(3) 0.3822(3) 0.0746(2) 0.0553(15) Uani 1 1 d . U . . . H11L H 0.722679 0.369200 0.075181 0.066 Uiso 1 1 calc R U . . . C12L C 0.8036(3) 0.4316(3) 0.1187(2) 0.0721(18) Uani 1 1 d . U . . . H12G H 0.857927 0.440396 0.121151 0.108 Uiso 1 1 calc R U . . . H12H H 0.794287 0.411021 0.149798 0.108 Uiso 1 1 calc R U . . . H12I H 0.775669 0.474567 0.113045 0.108 Uiso 1 1 calc R U . . . C13L C 0.7796(3) 0.4199(2) 0.02459(14) 0.0707(18) Uani 1 1 d G U . . . C14L C 0.8422(2) 0.4121(2) -0.00035(19) 0.094(2) Uani 1 1 d G U . . . H14L H 0.882665 0.382600 0.012854 0.113 Uiso 1 1 calc R U . . . C15L C 0.8442(3) 0.4484(3) -0.04502(19) 0.122(3) Uani 1 1 d G U . . . H15L H 0.886071 0.443220 -0.061706 0.147 Uiso 1 1 calc R U . . . C16L C 0.7837(4) 0.4925(2) -0.06476(15) 0.116(3) Uani 1 1 d G U . . . H16L H 0.785065 0.516807 -0.094645 0.139 Uiso 1 1 calc R U . . . C17L C 0.7211(3) 0.5003(2) -0.0398(2) 0.133(3) Uani 1 1 d G U . . . H17L H 0.680653 0.529776 -0.053024 0.160 Uiso 1 1 calc R U . . . C18L C 0.7191(3) 0.4640(2) 0.0049(2) 0.108(2) Uani 1 1 d G U . . . H18L H 0.677246 0.469156 0.021535 0.129 Uiso 1 1 calc R U . . . O5L O 0.3617(4) 0.2227(3) 0.3259(3) 0.0849(17) Uani 0.8 1 d D U P E 1 H5OL H 0.361(5) 0.2642(3) 0.326(4) 0.127 Uiso 0.8 1 d D U P F 1 O6L O 0.2360(3) 0.2245(3) 0.3077(2) 0.0725(16) Uani 0.8 1 d . U P E 1 C19L C 0.2953(6) 0.1932(5) 0.3183(3) 0.071(2) Uani 0.8 1 d . U P E 1 C20L C 0.3058(5) 0.1092(4) 0.3190(3) 0.0658(19) Uani 0.8 1 d . U P E 1 H20L H 0.356326 0.101547 0.340458 0.079 Uiso 0.8 1 calc R U P E 1 C21L C 0.2517(6) 0.0847(4) 0.3489(4) 0.112(3) Uani 0.8 1 d . U P E 1 H21G H 0.207853 0.064891 0.327072 0.167 Uiso 0.8 1 calc R U P E 1 H21H H 0.235082 0.122707 0.367545 0.167 Uiso 0.8 1 calc R U P E 1 H21I H 0.275858 0.050017 0.372208 0.167 Uiso 0.8 1 calc R U P E 1 C22L C 0.3191(3) 0.0944(3) 0.26721(16) 0.0820(10) Uani 0.8 1 d G U P E 1 C23L C 0.3901(3) 0.0658(3) 0.26228(17) 0.0820(10) Uani 0.8 1 d G U P E 1 H23L H 0.427118 0.057274 0.291023 0.098 Uiso 0.8 1 calc R U P E 1 C24L C 0.4057(2) 0.0499(2) 0.2144(2) 0.0820(10) Uani 0.8 1 d G U P E 1 H24L H 0.453136 0.030764 0.211071 0.098 Uiso 0.8 1 calc R U P E 1 C25L C 0.3503(3) 0.0626(2) 0.17140(16) 0.0820(10) Uani 0.8 1 d G U P E 1 H25L H 0.360728 0.051994 0.139355 0.098 Uiso 0.8 1 calc R U P E 1 C26L C 0.2793(3) 0.0912(3) 0.17634(17) 0.0820(10) Uani 0.8 1 d G U P E 1 H26L H 0.242302 0.099734 0.147591 0.098 Uiso 0.8 1 calc R U P E 1 C27L C 0.2638(2) 0.1071(3) 0.2242(2) 0.0820(10) Uani 0.8 1 d G U P E 1 H27L H 0.216282 0.126244 0.227543 0.098 Uiso 0.8 1 calc R U P E 1 O5K O 0.2906(11) 0.2414(8) 0.3041(6) 0.029(4) Uani 0.2 1 d D U P G 2 H5OK H 0.294(7) 0.2797(12) 0.3159(19) 0.044 Uiso 0.2 1 d D U P H 2 O6K O 0.3696(11) 0.2147(8) 0.2460(7) 0.063(5) Uani 0.2 1 d . U P G 2 C19K C 0.3207(16) 0.1965(11) 0.2716(9) 0.052(6) Uani 0.2 1 d D U P G 2 C20K C 0.2901(18) 0.1213(12) 0.2736(11) 0.0658(19) Uani 0.2 1 d D U P G 2 H20K H 0.234267 0.123245 0.273132 0.079 Uiso 0.2 1 calc R U P G 2 C21K C 0.304(2) 0.0775(16) 0.2315(13) 0.112(3) Uani 0.2 1 d D U P G 2 H21J H 0.283820 0.031863 0.235093 0.167 Uiso 0.2 1 calc R U P G 2 H21K H 0.279126 0.097387 0.199903 0.167 Uiso 0.2 1 calc R U P G 2 H21L H 0.358798 0.074451 0.231703 0.167 Uiso 0.2 1 calc R U P G 2 C22K C 0.3293(13) 0.0873(12) 0.3244(7) 0.0820(10) Uani 0.2 1 d G U P G 2 C23K C 0.3082(11) 0.1010(11) 0.3711(9) 0.0820(10) Uani 0.2 1 d G U P G 2 H23K H 0.265684 0.129125 0.372897 0.098 Uiso 0.2 1 calc R U P G 2 C24K C 0.3506(12) 0.0728(11) 0.4152(7) 0.0820(10) Uani 0.2 1 d G U P G 2 H24K H 0.336539 0.082051 0.446513 0.098 Uiso 0.2 1 calc R U P G 2 C25K C 0.4142(11) 0.0309(10) 0.4126(6) 0.0820(10) Uani 0.2 1 d G U P G 2 H25K H 0.442592 0.011989 0.442115 0.098 Uiso 0.2 1 calc R U P G 2 C26K C 0.4353(9) 0.0171(9) 0.3659(8) 0.0820(10) Uani 0.2 1 d G U P G 2 H26K H 0.477791 -0.011000 0.364101 0.098 Uiso 0.2 1 calc R U P G 2 C27K C 0.3928(12) 0.0453(11) 0.3218(6) 0.0820(10) Uani 0.2 1 d G U P G 2 H27K H 0.406937 0.036072 0.290484 0.098 Uiso 0.2 1 calc R U P G 2 O7L O 0.1876(2) 0.75622(17) 0.35671(13) 0.0550(9) Uani 1 1 d D U . . . H7OL H 0.180(3) 0.7246(16) 0.3747(14) 0.082 Uiso 1 1 d D U . . . O8L O 0.3007(3) 0.7777(2) 0.40364(18) 0.0905(15) Uani 1 1 d . U . . . C28L C 0.2515(3) 0.7913(2) 0.3687(2) 0.0483(13) Uani 1 1 d . U . . . C29L C 0.2533(3) 0.8517(2) 0.33179(18) 0.0444(13) Uani 1 1 d . U . . . H29L H 0.210028 0.882558 0.334999 0.053 Uiso 1 1 calc R U . . . C30L C 0.3295(3) 0.8934(3) 0.3494(2) 0.0739(18) Uani 1 1 d . U . . . H30G H 0.331243 0.932293 0.327168 0.111 Uiso 1 1 calc R U . . . H30H H 0.373192 0.863804 0.348367 0.111 Uiso 1 1 calc R U . . . H30I H 0.331012 0.909731 0.383481 0.111 Uiso 1 1 calc R U . . . C31L C 0.2441(3) 0.8303(2) 0.27698(18) 0.0356(11) Uani 1 1 d . U . . . C32L C 0.2835(3) 0.7746(2) 0.26104(18) 0.0399(12) Uani 1 1 d . U . . . H32L H 0.315329 0.747760 0.285019 0.048 Uiso 1 1 calc R U . . . C33L C 0.2763(3) 0.7583(2) 0.21033(19) 0.0489(13) Uani 1 1 d . U . . . H33L H 0.303345 0.720786 0.200226 0.059 Uiso 1 1 calc R U . . . C34L C 0.2298(3) 0.7970(3) 0.1751(2) 0.0537(14) Uani 1 1 d . U . . . H34L H 0.225428 0.786129 0.140797 0.064 Uiso 1 1 calc R U . . . C35L C 0.1899(3) 0.8511(3) 0.1894(2) 0.0590(15) Uani 1 1 d . U . . . H35L H 0.157478 0.876831 0.164955 0.071 Uiso 1 1 calc R U . . . C36L C 0.1971(3) 0.8686(3) 0.2405(2) 0.0540(14) Uani 1 1 d . U . . . H36L H 0.170045 0.906408 0.250022 0.065 Uiso 1 1 calc R U . . . O9L O 0.96813(17) 0.48907(14) 0.45535(12) 0.0378(7) Uani 1 1 d D U . . . H9OL H 0.9997(16) 0.5183(14) 0.4530(15) 0.057 Uiso 1 1 d D U . . . O10L O 0.94846(18) 0.54725(15) 0.52398(12) 0.0486(9) Uani 1 1 d . U . . . C37L C 0.9326(2) 0.5006(2) 0.49411(17) 0.0345(10) Uani 1 1 d . U . . . C38L C 0.8679(3) 0.4475(2) 0.49499(17) 0.0404(11) Uani 1 1 d . U . . . H38L H 0.886788 0.402005 0.486266 0.048 Uiso 1 1 calc R U . . . C39L C 0.8456(3) 0.4420(3) 0.54711(18) 0.0590(15) Uani 1 1 d . U . . . H39G H 0.832449 0.487199 0.558123 0.088 Uiso 1 1 calc R U . . . H39H H 0.888317 0.423682 0.570789 0.088 Uiso 1 1 calc R U . . . H39I H 0.801853 0.411650 0.545423 0.088 Uiso 1 1 calc R U . . . C40L C 0.8015(2) 0.4688(2) 0.45260(16) 0.0335(10) Uani 1 1 d . U . . . C41L C 0.8007(3) 0.4432(2) 0.40450(17) 0.0390(11) Uani 1 1 d . U . . . H41L H 0.838508 0.411933 0.398758 0.047 Uiso 1 1 calc R U . . . C42L C 0.7435(3) 0.4639(2) 0.36425(18) 0.0435(12) Uani 1 1 d . U . . . H42L H 0.742697 0.445571 0.331975 0.052 Uiso 1 1 calc R U . . . C43L C 0.6889(3) 0.5106(2) 0.37204(19) 0.0475(13) Uani 1 1 d . U . . . H43L H 0.650723 0.524701 0.345303 0.057 Uiso 1 1 calc R U . . . C44L C 0.6909(3) 0.5368(2) 0.42019(19) 0.0501(13) Uani 1 1 d . U . . . H44L H 0.653865 0.568957 0.425894 0.060 Uiso 1 1 calc R U . . . C45L C 0.7464(3) 0.5161(2) 0.45960(17) 0.0440(12) Uani 1 1 d . U . . . H45L H 0.746716 0.534432 0.491811 0.053 Uiso 1 1 calc R U . . . 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 Eu1A 0.01737(11) 0.01575(13) 0.01278(11) 0.00045(8) 0.00248(9) -0.00005(9) Eu2A 0.01720(10) 0.01672(11) 0.01251(10) 0.00124(9) 0.00262(8) -0.00039(12) O1A 0.038(2) 0.0370(19) 0.0285(19) 0.0067(15) 0.0094(16) 0.0032(16) O2A 0.0353(19) 0.0365(18) 0.0238(17) 0.0016(14) 0.0064(15) -0.0024(16) O3A 0.037(2) 0.0329(18) 0.0257(17) -0.0012(14) 0.0036(15) -0.0022(15) O4A 0.041(2) 0.0383(18) 0.0289(18) -0.0031(14) 0.0083(15) -0.0083(15) O5A 0.040(2) 0.0336(18) 0.0243(18) 0.0042(14) 0.0074(15) 0.0057(16) O6A 0.034(2) 0.0339(19) 0.0311(19) -0.0001(15) 0.0053(16) 0.0026(16) O7A 0.035(2) 0.0292(18) 0.0268(17) 0.0003(13) 0.0038(15) 0.0020(15) O8A 0.038(2) 0.0375(18) 0.0277(18) 0.0015(14) 0.0086(15) -0.0044(15) O9A 0.035(2) 0.0320(17) 0.0284(18) -0.0001(13) 0.0030(15) -0.0007(15) O10A 0.035(2) 0.0318(18) 0.042(2) -0.0002(15) 0.0053(16) -0.0002(15) O11A 0.035(2) 0.0353(18) 0.0286(18) 0.0002(14) 0.0066(16) -0.0016(15) O12A 0.035(2) 0.038(2) 0.0351(19) -0.0017(15) 0.0086(16) -0.0037(16) N1A 0.031(2) 0.029(2) 0.030(2) 0.0019(17) 0.0033(18) -0.0018(18) N2A 0.034(2) 0.032(2) 0.030(2) -0.0001(17) 0.0054(18) 0.0001(19) N3A 0.033(2) 0.037(2) 0.027(2) 0.0052(16) 0.0040(17) 0.0073(18) N4A 0.034(2) 0.028(2) 0.026(2) 0.0003(16) 0.0059(18) 0.0031(18) C1A 0.034(3) 0.034(3) 0.032(3) 0.004(2) 0.005(2) -0.003(2) C2A 0.045(3) 0.040(3) 0.041(3) 0.011(2) 0.008(2) 0.004(2) C3A 0.045(3) 0.045(3) 0.047(3) 0.005(2) 0.002(2) 0.011(3) C4A 0.034(4) 0.049(4) 0.030(3) -0.002(3) 0.005(3) 0.004(3) C5A 0.050(4) 0.056(4) 0.045(4) 0.009(3) -0.009(3) 0.000(4) C6A 0.049(4) 0.040(4) 0.063(5) -0.003(3) -0.002(3) 0.001(3) C7A 0.054(5) 0.050(4) 0.044(4) -0.016(3) 0.009(3) -0.003(4) C8A 0.052(5) 0.062(4) 0.034(4) 0.002(3) 0.004(3) -0.002(3) C9A 0.046(4) 0.044(4) 0.041(4) 0.008(3) 0.006(3) -0.011(3) C4C 0.044(8) 0.065(8) 0.061(8) 0.001(6) -0.016(6) 0.003(6) C5C 0.044(8) 0.065(8) 0.061(8) 0.001(6) -0.016(6) 0.003(6) C6C 0.044(8) 0.065(8) 0.061(8) 0.001(6) -0.016(6) 0.003(6) C7C 0.044(8) 0.065(8) 0.061(8) 0.001(6) -0.016(6) 0.003(6) C8C 0.044(8) 0.065(8) 0.061(8) 0.001(6) -0.016(6) 0.003(6) C9C 0.044(8) 0.065(8) 0.061(8) 0.001(6) -0.016(6) 0.003(6) C10A 0.041(3) 0.034(3) 0.030(3) 0.001(2) 0.006(2) -0.001(2) C11A 0.039(3) 0.041(3) 0.025(3) 0.001(2) 0.000(2) -0.007(2) C12A 0.045(3) 0.049(3) 0.044(3) -0.007(2) 0.009(3) -0.005(2) C13A 0.038(3) 0.046(3) 0.030(3) -0.002(2) 0.005(2) -0.008(2) C14A 0.053(4) 0.048(3) 0.047(3) -0.008(3) 0.006(3) -0.007(3) C15A 0.046(4) 0.041(3) 0.059(4) -0.001(3) -0.002(3) -0.003(3) C16A 0.058(4) 0.034(3) 0.067(4) -0.004(3) 0.021(3) 0.004(3) C17A 0.055(4) 0.040(3) 0.043(3) -0.004(2) 0.014(3) 0.002(3) C18A 0.042(3) 0.042(3) 0.036(3) 0.002(2) 0.004(2) -0.003(2) C19A 0.037(3) 0.035(3) 0.031(3) 0.003(2) 0.009(2) -0.003(2) C20A 0.038(3) 0.046(3) 0.031(3) 0.003(2) 0.004(2) 0.000(3) C21A 0.054(4) 0.067(4) 0.055(4) -0.010(3) 0.002(3) 0.012(3) C22A 0.039(3) 0.050(3) 0.035(3) 0.000(2) -0.003(2) 0.007(3) C23A 0.052(4) 0.055(3) 0.054(4) -0.006(3) -0.001(3) 0.006(3) C24A 0.070(5) 0.064(4) 0.069(5) -0.010(3) -0.006(3) 0.013(3) C25A 0.058(4) 0.083(4) 0.059(4) -0.021(3) -0.010(3) 0.029(3) C26A 0.052(4) 0.088(4) 0.056(4) 0.006(3) 0.011(3) 0.022(3) C27A 0.053(4) 0.082(4) 0.046(4) 0.003(3) 0.007(3) 0.011(3) C28A 0.033(3) 0.039(3) 0.031(3) 0.001(2) 0.004(2) 0.002(2) C29A 0.036(3) 0.039(3) 0.033(3) 0.007(2) 0.008(2) -0.001(2) C30A 0.047(3) 0.043(3) 0.043(3) -0.007(2) 0.011(3) -0.007(2) C31A 0.036(3) 0.038(3) 0.035(3) 0.002(2) 0.008(2) -0.005(2) C32A 0.053(4) 0.037(3) 0.038(3) -0.006(2) 0.003(3) -0.004(2) C33A 0.039(3) 0.042(3) 0.057(4) 0.001(3) -0.001(3) 0.002(2) C34A 0.048(4) 0.038(3) 0.064(4) -0.012(3) 0.014(3) -0.001(3) C35A 0.053(4) 0.045(3) 0.051(3) -0.019(3) 0.002(3) -0.003(3) C36A 0.031(3) 0.043(3) 0.045(3) -0.004(2) 0.002(2) -0.005(2) C37A 0.038(3) 0.037(3) 0.026(3) -0.001(2) 0.003(2) -0.003(2) C38A 0.046(3) 0.047(3) 0.034(3) 0.005(2) 0.006(2) -0.006(3) C39A 0.060(4) 0.080(4) 0.041(3) -0.008(3) 0.016(3) -0.022(3) C40A 0.044(3) 0.034(3) 0.035(3) -0.001(2) 0.005(2) -0.008(2) C41A 0.049(3) 0.048(3) 0.045(3) -0.003(2) 0.008(3) 0.000(3) C42A 0.045(4) 0.067(4) 0.045(3) 0.004(3) 0.002(3) 0.000(3) C43A 0.055(4) 0.059(3) 0.034(3) -0.001(2) 0.004(3) -0.016(3) C44A 0.065(4) 0.040(3) 0.043(3) -0.009(2) 0.014(3) -0.006(3) C45A 0.037(3) 0.043(3) 0.048(3) 0.006(2) 0.003(3) 0.001(2) C46A 0.050(4) 0.043(3) 0.032(3) -0.008(2) 0.015(3) -0.010(3) C47A 0.043(3) 0.037(3) 0.042(3) -0.007(2) 0.008(2) -0.002(2) C48A 0.054(4) 0.071(4) 0.042(3) -0.007(3) 0.020(3) -0.016(3) C49A 0.047(3) 0.034(2) 0.039(3) -0.003(2) 0.012(2) -0.010(2) C50A 0.041(3) 0.055(3) 0.037(3) 0.002(2) 0.006(2) 0.004(2) C51A 0.049(4) 0.058(3) 0.059(4) -0.012(3) 0.021(3) 0.001(3) C52A 0.055(4) 0.067(4) 0.040(3) 0.000(3) 0.016(3) -0.010(3) C53A 0.052(4) 0.052(3) 0.048(3) 0.006(3) 0.006(3) -0.012(3) C54A 0.043(3) 0.040(3) 0.040(3) 0.001(2) 0.004(3) -0.003(2) C55A 0.042(3) 0.035(3) 0.030(3) -0.002(2) 0.009(2) -0.003(2) C56A 0.045(3) 0.039(3) 0.038(3) 0.006(2) 0.002(3) -0.001(2) C57A 0.048(3) 0.050(3) 0.029(3) 0.007(2) 0.004(2) -0.006(3) C58A 0.033(3) 0.041(3) 0.033(3) -0.002(2) 0.004(2) -0.004(2) C59A 0.035(3) 0.041(3) 0.031(3) 0.001(2) 0.002(2) -0.003(3) C60A 0.041(3) 0.034(3) 0.034(3) -0.001(2) 0.009(2) -0.001(2) C61A 0.053(4) 0.056(4) 0.028(3) -0.001(2) 0.010(3) -0.001(3) C62A 0.053(4) 0.057(3) 0.035(3) -0.007(3) 0.013(3) 0.010(3) C63A 0.050(4) 0.045(3) 0.028(3) -0.008(2) 0.004(2) 0.002(3) C64A 0.066(4) 0.055(3) 0.032(3) -0.007(2) 0.012(3) 0.016(3) C65A 0.068(4) 0.047(3) 0.051(4) 0.004(3) 0.012(3) 0.019(3) C66A 0.058(4) 0.042(3) 0.032(3) 0.001(2) 0.010(3) 0.004(3) C67A 0.057(4) 0.054(3) 0.031(3) 0.008(2) 0.011(3) 0.011(3) C68A 0.070(4) 0.049(3) 0.044(3) 0.011(2) 0.017(3) 0.026(3) C69A 0.054(4) 0.047(3) 0.038(3) 0.003(2) 0.016(3) 0.017(3) C70A 0.040(3) 0.044(3) 0.028(3) 0.004(2) 0.006(2) 0.007(2) C71A 0.035(3) 0.041(3) 0.027(3) 0.002(2) 0.006(2) 0.004(2) C72A 0.037(3) 0.033(2) 0.031(2) 0.001(2) 0.007(2) -0.005(3) C73A 0.039(3) 0.040(3) 0.035(3) -0.004(2) 0.008(2) 0.002(2) C74A 0.038(3) 0.043(3) 0.030(3) 0.004(2) 0.009(2) -0.003(2) C75A 0.033(3) 0.038(3) 0.032(3) 0.001(2) 0.005(2) -0.003(2) C76A 0.045(3) 0.041(3) 0.027(3) 0.008(2) 0.007(2) 0.000(2) C77A 0.042(3) 0.034(3) 0.032(3) 0.008(2) 0.008(2) 0.011(2) C78A 0.040(3) 0.032(3) 0.030(3) -0.004(2) 0.012(2) 0.004(2) Eu1B 0.01975(11) 0.01741(13) 0.01477(11) -0.00136(8) 0.00438(9) -0.00102(10) Eu2B 0.01982(11) 0.01689(10) 0.01307(10) -0.00020(9) 0.00358(8) 0.00062(11) O1B 0.039(2) 0.0312(18) 0.034(2) -0.0030(15) 0.0121(17) -0.0033(16) O2B 0.039(2) 0.0315(18) 0.0293(18) -0.0015(14) 0.0102(16) -0.0001(16) O3B 0.0345(19) 0.0304(19) 0.0281(17) 0.0027(13) 0.0037(14) -0.0001(15) O4B 0.0345(19) 0.0406(19) 0.0270(17) -0.0025(13) 0.0071(14) -0.0002(14) O5B 0.039(2) 0.0330(17) 0.0273(18) -0.0028(14) 0.0043(15) -0.0024(15) O6B 0.035(2) 0.0329(18) 0.0291(19) -0.0016(14) 0.0071(17) 0.0008(16) O7B 0.038(2) 0.0355(19) 0.0257(17) -0.0004(14) 0.0045(15) -0.0002(15) O8B 0.0362(19) 0.0403(17) 0.0282(17) -0.0025(14) 0.0068(14) 0.0084(16) O9B 0.038(2) 0.0307(17) 0.039(2) -0.0001(14) 0.0115(17) 0.0009(15) O10B 0.040(2) 0.0346(19) 0.042(2) 0.0001(15) 0.0085(17) 0.0011(16) O11B 0.041(2) 0.0353(18) 0.0271(18) 0.0004(13) 0.0114(16) 0.0049(15) O12B 0.037(2) 0.0339(18) 0.0331(19) -0.0015(15) 0.0064(15) 0.0027(15) N1B 0.041(3) 0.035(2) 0.028(2) -0.0070(17) 0.0079(19) -0.0049(19) N2B 0.035(2) 0.040(2) 0.030(2) 0.0034(19) 0.0084(17) -0.001(2) N3B 0.035(2) 0.036(2) 0.026(2) -0.0004(16) 0.0061(18) -0.0043(18) N4B 0.035(3) 0.034(2) 0.027(2) -0.0009(17) 0.0064(18) 0.0003(19) C1B 0.039(3) 0.034(3) 0.031(3) 0.000(2) 0.001(2) -0.003(2) C2B 0.044(3) 0.033(3) 0.034(3) -0.006(2) 0.010(2) -0.001(2) C3B 0.050(3) 0.044(3) 0.041(3) -0.002(2) 0.008(3) -0.013(2) C4B 0.040(3) 0.034(3) 0.039(3) 0.000(2) 0.007(2) -0.003(2) C5B 0.050(3) 0.045(3) 0.051(3) 0.006(2) 0.019(3) 0.000(3) C6B 0.061(4) 0.034(3) 0.066(4) 0.008(2) 0.012(3) 0.001(3) C7B 0.061(4) 0.055(3) 0.041(3) 0.007(3) 0.006(3) -0.021(3) C8B 0.053(4) 0.057(3) 0.043(3) -0.009(3) 0.015(3) -0.009(3) C9B 0.044(3) 0.041(3) 0.044(3) 0.001(2) 0.014(3) -0.005(2) C10B 0.039(3) 0.029(3) 0.027(3) 0.000(2) 0.004(2) -0.006(2) C11B 0.038(3) 0.041(3) 0.031(3) 0.004(2) 0.002(2) -0.003(2) C12B 0.041(3) 0.042(3) 0.044(3) -0.002(2) 0.008(3) -0.001(2) C13B 0.040(3) 0.035(3) 0.035(3) 0.006(2) 0.008(2) 0.002(2) C14B 0.036(3) 0.046(3) 0.039(3) 0.001(2) 0.010(2) -0.002(2) C15B 0.044(3) 0.047(3) 0.044(3) 0.000(2) 0.008(2) -0.003(2) C16B 0.036(3) 0.042(3) 0.060(3) 0.006(2) 0.005(2) -0.011(2) C17B 0.048(3) 0.048(3) 0.040(3) 0.009(2) 0.013(2) 0.002(2) C18B 0.040(3) 0.045(3) 0.037(3) -0.002(2) 0.007(2) 0.002(2) C19B 0.043(3) 0.037(3) 0.028(3) 0.002(2) 0.003(2) 0.002(2) C20B 0.044(3) 0.043(3) 0.031(3) -0.009(2) 0.000(2) 0.003(2) C21B 0.046(3) 0.061(3) 0.042(3) -0.001(2) 0.008(3) -0.005(3) C22B 0.033(3) 0.039(3) 0.045(3) 0.002(2) 0.000(2) -0.005(2) C23B 0.049(4) 0.054(3) 0.053(4) -0.003(3) 0.005(3) -0.008(3) C24B 0.068(4) 0.055(3) 0.062(4) 0.011(3) 0.005(3) -0.016(3) C25B 0.054(4) 0.069(4) 0.046(4) 0.016(3) 0.006(3) -0.020(3) C26B 0.045(4) 0.068(3) 0.051(4) 0.001(3) 0.011(3) -0.002(3) C27B 0.048(4) 0.047(3) 0.051(4) 0.008(3) 0.016(3) 0.000(3) C28B 0.036(3) 0.045(3) 0.035(3) 0.001(2) 0.004(2) 0.000(2) C29B 0.048(3) 0.048(3) 0.030(3) -0.002(2) 0.013(2) 0.010(2) C30B 0.048(3) 0.043(3) 0.055(3) 0.002(2) 0.004(2) 0.008(2) C31B 0.042(3) 0.043(3) 0.033(3) -0.003(2) 0.007(2) 0.015(2) C32B 0.054(4) 0.045(3) 0.040(3) 0.001(2) 0.005(3) 0.006(3) C33B 0.066(4) 0.052(3) 0.050(3) 0.009(3) 0.016(3) 0.008(3) C34B 0.064(4) 0.040(3) 0.067(4) 0.009(3) 0.019(3) -0.006(3) C35B 0.071(4) 0.040(3) 0.053(4) 0.000(3) 0.000(3) -0.004(3) C36B 0.060(4) 0.043(3) 0.039(3) -0.001(2) 0.007(3) 0.005(3) C37B 0.042(3) 0.036(3) 0.027(3) -0.001(2) 0.005(2) 0.007(2) C38B 0.047(3) 0.038(3) 0.035(3) 0.004(2) 0.017(2) 0.004(2) C39B 0.048(3) 0.053(3) 0.042(3) -0.010(2) 0.005(3) 0.007(2) C40B 0.042(3) 0.030(3) 0.043(3) -0.004(2) 0.009(3) 0.006(2) C41B 0.045(3) 0.047(3) 0.050(3) 0.002(2) 0.013(3) 0.002(3) C42B 0.047(4) 0.051(3) 0.070(4) 0.000(3) 0.013(3) 0.003(3) C43B 0.039(3) 0.051(3) 0.067(4) -0.010(3) -0.007(3) 0.005(3) C44B 0.055(4) 0.052(3) 0.044(3) 0.003(2) 0.000(3) 0.005(3) C45B 0.044(3) 0.049(3) 0.041(3) -0.002(2) 0.003(3) 0.000(3) C46B 0.045(3) 0.036(3) 0.036(3) 0.005(2) 0.014(2) 0.002(2) C47B 0.046(3) 0.042(3) 0.056(3) 0.000(2) 0.024(3) 0.006(3) C48B 0.055(4) 0.048(3) 0.060(4) 0.001(3) 0.023(3) 0.006(3) C49B 0.051(6) 0.042(6) 0.043(5) 0.007(4) 0.023(4) 0.012(4) C50B 0.060(8) 0.035(6) 0.037(6) 0.007(4) 0.008(5) 0.009(5) C51B 0.053(10) 0.044(5) 0.045(6) 0.013(5) 0.019(6) 0.005(5) C52B 0.062(7) 0.044(7) 0.037(5) -0.004(5) 0.012(5) 0.012(5) C53B 0.044(6) 0.048(7) 0.046(6) 0.003(5) 0.010(4) 0.005(5) C54B 0.057(7) 0.041(5) 0.047(6) 0.005(4) 0.024(4) 0.001(5) C49D 0.061(9) 0.061(10) 0.057(10) 0.015(8) 0.022(6) 0.018(8) C50D 0.061(9) 0.061(10) 0.057(10) 0.015(8) 0.022(6) 0.018(8) C51D 0.061(9) 0.061(10) 0.057(10) 0.015(8) 0.022(6) 0.018(8) C52D 0.061(9) 0.061(10) 0.057(10) 0.015(8) 0.022(6) 0.018(8) C53D 0.061(9) 0.061(10) 0.057(10) 0.015(8) 0.022(6) 0.018(8) C54D 0.061(9) 0.061(10) 0.057(10) 0.015(8) 0.022(6) 0.018(8) C55B 0.054(4) 0.044(3) 0.039(3) -0.007(2) 0.017(3) -0.002(3) C56B 0.052(4) 0.044(3) 0.049(3) -0.014(2) 0.010(3) -0.010(3) C57B 0.051(4) 0.052(3) 0.031(3) -0.012(2) 0.006(3) 0.004(3) C58B 0.039(3) 0.048(3) 0.034(3) -0.002(2) 0.006(2) 0.009(2) C59B 0.039(3) 0.037(3) 0.033(3) -0.002(2) 0.006(2) 0.004(2) C60B 0.038(3) 0.050(3) 0.031(3) 0.000(2) 0.004(2) 0.009(2) C61B 0.048(3) 0.060(3) 0.027(3) -0.006(2) 0.005(2) 0.016(3) C62B 0.048(3) 0.062(3) 0.031(3) 0.008(3) 0.017(2) 0.010(3) C63B 0.039(3) 0.051(3) 0.030(2) 0.000(2) 0.007(2) 0.000(3) C64B 0.048(3) 0.054(3) 0.033(3) 0.011(2) 0.014(3) 0.007(3) C65B 0.047(4) 0.038(3) 0.052(3) 0.005(2) 0.012(3) -0.010(2) C66B 0.044(3) 0.054(3) 0.036(3) -0.002(2) 0.010(2) 0.000(3) C67B 0.050(3) 0.045(3) 0.033(3) -0.002(2) 0.007(2) -0.007(3) C68B 0.048(3) 0.035(3) 0.046(3) 0.007(2) 0.005(3) -0.007(2) C69B 0.040(3) 0.054(3) 0.036(3) 0.014(2) 0.010(2) 0.000(3) C70B 0.037(3) 0.045(3) 0.030(3) 0.002(2) 0.006(2) 0.000(2) C71B 0.041(3) 0.034(3) 0.027(2) 0.003(2) 0.007(2) 0.004(2) C72B 0.038(3) 0.039(3) 0.029(3) 0.002(2) 0.008(2) 0.003(2) C73B 0.048(3) 0.059(3) 0.030(3) 0.008(3) 0.014(2) 0.005(3) C74B 0.055(4) 0.057(3) 0.029(3) -0.004(2) 0.012(3) 0.005(3) C75B 0.042(3) 0.041(3) 0.033(3) 0.000(2) 0.005(2) 0.001(2) C76B 0.055(4) 0.052(3) 0.027(3) -0.012(2) 0.006(3) 0.009(3) C77B 0.052(4) 0.046(3) 0.041(3) -0.005(2) 0.011(3) -0.004(3) C78B 0.042(3) 0.044(3) 0.031(3) 0.001(2) 0.009(2) -0.002(2) O1L 0.065(3) 0.041(2) 0.056(2) -0.0081(18) 0.003(2) 0.019(2) O2L 0.083(3) 0.068(3) 0.074(3) -0.017(2) -0.023(2) 0.016(2) C1L 0.036(3) 0.038(3) 0.038(3) 0.007(2) 0.003(2) 0.011(2) C2L 0.041(3) 0.036(2) 0.030(3) 0.0061(19) 0.008(2) 0.009(2) C3L 0.055(4) 0.049(3) 0.068(4) -0.004(3) 0.019(3) 0.006(3) C4L 0.028(3) 0.030(2) 0.034(3) 0.0001(19) 0.006(2) 0.0095(19) C5L 0.047(3) 0.040(3) 0.051(3) 0.002(2) 0.011(3) -0.002(2) C6L 0.067(4) 0.057(4) 0.070(4) 0.003(3) 0.018(3) 0.000(3) C7L 0.061(4) 0.055(3) 0.094(5) -0.005(3) 0.009(3) -0.010(3) C8L 0.055(3) 0.065(4) 0.082(4) -0.004(3) 0.005(3) -0.005(3) C9L 0.052(4) 0.053(3) 0.056(4) -0.007(3) 0.008(3) 0.005(3) O3L 0.045(3) 0.042(2) 0.057(2) -0.0087(19) -0.002(2) 0.0101(19) O4L 0.040(2) 0.049(2) 0.055(2) -0.0072(17) 0.0075(18) -0.0050(17) C10L 0.044(3) 0.036(3) 0.057(4) -0.013(2) 0.011(3) -0.006(3) C11L 0.045(3) 0.052(3) 0.067(4) -0.021(3) 0.004(3) -0.002(3) C12L 0.068(4) 0.066(4) 0.082(5) -0.011(3) 0.011(4) 0.001(3) C13L 0.083(5) 0.047(3) 0.073(4) -0.010(3) -0.012(4) 0.007(3) C14L 0.091(6) 0.091(5) 0.093(6) -0.001(4) -0.009(4) -0.009(4) C15L 0.146(8) 0.118(7) 0.091(6) 0.010(5) -0.013(5) -0.019(5) C16L 0.157(8) 0.089(5) 0.085(6) 0.015(4) -0.024(5) -0.043(5) C17L 0.162(8) 0.084(6) 0.135(8) 0.008(5) -0.023(6) 0.008(6) C18L 0.119(6) 0.073(5) 0.121(6) -0.018(4) -0.007(5) 0.021(4) O5L 0.090(4) 0.064(3) 0.102(5) -0.007(4) 0.022(4) -0.010(4) O6L 0.068(4) 0.064(4) 0.088(4) -0.001(3) 0.021(4) 0.006(3) C19L 0.068(6) 0.071(6) 0.075(6) -0.005(5) 0.013(5) -0.004(5) C20L 0.055(5) 0.056(4) 0.080(5) -0.004(4) -0.004(4) -0.013(3) C21L 0.155(9) 0.053(5) 0.149(8) 0.003(5) 0.089(7) 0.008(5) C22L 0.069(2) 0.089(2) 0.087(2) -0.011(2) 0.012(2) 0.0058(19) C23L 0.069(2) 0.089(2) 0.087(2) -0.011(2) 0.012(2) 0.0058(19) C24L 0.069(2) 0.089(2) 0.087(2) -0.011(2) 0.012(2) 0.0058(19) C25L 0.069(2) 0.089(2) 0.087(2) -0.011(2) 0.012(2) 0.0058(19) C26L 0.069(2) 0.089(2) 0.087(2) -0.011(2) 0.012(2) 0.0058(19) C27L 0.069(2) 0.089(2) 0.087(2) -0.011(2) 0.012(2) 0.0058(19) O5K 0.020(10) 0.022(8) 0.047(10) 0.021(7) 0.010(8) -0.003(8) O6K 0.091(15) 0.056(11) 0.051(12) -0.025(9) 0.034(10) -0.012(9) C19K 0.07(2) 0.068(10) 0.021(13) -0.012(8) 0.017(12) -0.016(12) C20K 0.055(5) 0.056(4) 0.080(5) -0.004(4) -0.004(4) -0.013(3) C21K 0.155(9) 0.053(5) 0.149(8) 0.003(5) 0.089(7) 0.008(5) C22K 0.069(2) 0.089(2) 0.087(2) -0.011(2) 0.012(2) 0.0058(19) C23K 0.069(2) 0.089(2) 0.087(2) -0.011(2) 0.012(2) 0.0058(19) C24K 0.069(2) 0.089(2) 0.087(2) -0.011(2) 0.012(2) 0.0058(19) C25K 0.069(2) 0.089(2) 0.087(2) -0.011(2) 0.012(2) 0.0058(19) C26K 0.069(2) 0.089(2) 0.087(2) -0.011(2) 0.012(2) 0.0058(19) C27K 0.069(2) 0.089(2) 0.087(2) -0.011(2) 0.012(2) 0.0058(19) O7L 0.062(3) 0.058(2) 0.047(2) 0.0131(18) 0.0156(19) -0.004(2) O8L 0.091(4) 0.080(3) 0.091(4) 0.027(3) -0.012(3) -0.011(3) C28L 0.058(4) 0.040(3) 0.047(3) -0.004(2) 0.011(3) -0.006(3) C29L 0.057(4) 0.032(3) 0.048(3) 0.004(2) 0.018(3) 0.008(2) C30L 0.099(5) 0.055(4) 0.067(4) -0.005(3) 0.012(4) -0.011(3) C31L 0.031(3) 0.036(3) 0.042(3) -0.001(2) 0.012(2) 0.003(2) C32L 0.040(3) 0.036(3) 0.042(3) 0.000(2) 0.001(2) -0.002(2) C33L 0.057(4) 0.041(3) 0.053(3) -0.012(2) 0.021(3) -0.004(2) C34L 0.057(4) 0.057(3) 0.049(3) -0.005(3) 0.015(3) -0.008(3) C35L 0.055(4) 0.075(4) 0.046(3) 0.009(3) 0.008(3) 0.008(3) C36L 0.054(4) 0.059(3) 0.052(3) 0.009(3) 0.020(3) 0.014(3) O9L 0.0365(19) 0.0334(18) 0.0449(19) -0.0036(15) 0.0110(15) -0.0043(14) O10L 0.057(2) 0.045(2) 0.043(2) -0.0066(16) 0.0059(17) -0.0060(16) C37L 0.031(3) 0.039(2) 0.033(3) 0.003(2) 0.002(2) 0.004(2) C38L 0.049(3) 0.026(2) 0.047(3) -0.001(2) 0.012(2) 0.003(2) C39L 0.073(4) 0.058(3) 0.048(3) 0.006(3) 0.013(3) -0.007(3) C40L 0.037(3) 0.033(2) 0.032(2) 0.000(2) 0.012(2) -0.003(2) C41L 0.031(3) 0.046(3) 0.043(3) -0.001(2) 0.012(2) 0.000(2) C42L 0.037(3) 0.054(3) 0.040(3) -0.007(2) 0.006(2) 0.002(2) C43L 0.039(3) 0.056(3) 0.046(3) 0.000(2) 0.002(2) 0.006(2) C44L 0.044(3) 0.042(3) 0.065(3) -0.006(3) 0.011(3) 0.006(3) C45L 0.047(3) 0.048(3) 0.037(3) -0.005(2) 0.006(2) -0.002(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' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O1A Eu1A O7A 75.91(11) O1A Eu1A O5A 135.37(11) O7A Eu1A O5A 73.25(10) O1A Eu1A O4A 77.96(11) O7A Eu1A O4A 123.76(11) O5A Eu1A O4A 93.28(11) O1A Eu1A O10A 130.16(10) O7A Eu1A O10A 92.96(10) O5A Eu1A O10A 83.13(11) O4A Eu1A O10A 140.47(10) O1A Eu1A O9A 78.00(11) O7A Eu1A O9A 78.70(10) O5A Eu1A O9A 125.19(11) O4A Eu1A O9A 141.01(10) O10A Eu1A O9A 52.16(10) O1A Eu1A N2A 135.38(11) O7A Eu1A N2A 147.62(11) O5A Eu1A N2A 76.16(11) O4A Eu1A N2A 68.01(11) O10A Eu1A N2A 72.95(11) O9A Eu1A N2A 111.56(11) O1A Eu1A N1A 81.35(11) O7A Eu1A N1A 144.25(11) O5A Eu1A N1A 139.59(11) O4A Eu1A N1A 76.62(11) O10A Eu1A N1A 80.98(11) O9A Eu1A N1A 69.76(11) N2A Eu1A N1A 63.71(12) O1A Eu1A O3A 70.35(10) O7A Eu1A O3A 74.97(10) O5A Eu1A O3A 71.02(10) O4A Eu1A O3A 49.42(9) O10A Eu1A O3A 153.62(10) O9A Eu1A O3A 142.72(10) N2A Eu1A O3A 104.79(10) N1A Eu1A O3A 122.37(10) O1A Eu1A C37A 104.25(14) O7A Eu1A C37A 88.12(12) O5A Eu1A C37A 106.14(13) O4A Eu1A C37A 146.76(12) O10A Eu1A C37A 26.01(12) O9A Eu1A C37A 26.43(12) N2A Eu1A C37A 90.37(13) N1A Eu1A C37A 71.08(13) O3A Eu1A C37A 163.01(11) O1A Eu1A C10A 74.60(12) O7A Eu1A C10A 100.41(12) O5A Eu1A C10A 80.12(12) O4A Eu1A C10A 24.06(11) O10A Eu1A C10A 154.49(12) O9A Eu1A C10A 151.88(12) N2A Eu1A C10A 84.41(12) N1A Eu1A C10A 99.67(13) O3A Eu1A C10A 25.51(10) C37A Eu1A C10A 170.69(14) O1A Eu1A Eu2A 68.78(7) O7A Eu1A Eu2A 38.87(8) O5A Eu1A Eu2A 66.91(7) O4A Eu1A Eu2A 85.24(7) O10A Eu1A Eu2A 127.69(7) O9A Eu1A Eu2A 113.56(7) N2A Eu1A Eu2A 132.70(8) N1A Eu1A Eu2A 147.74(9) O3A Eu1A Eu2A 36.11(6) C37A Eu1A Eu2A 126.98(10) C10A Eu1A Eu2A 61.58(9) O6A Eu2A O3A 79.12(11) O6A Eu2A O2A 137.45(11) O3A Eu2A O2A 74.60(10) O6A Eu2A O12A 127.81(11) O3A Eu2A O12A 86.57(10) O2A Eu2A O12A 83.53(10) O6A Eu2A O8A 82.30(11) O3A Eu2A O8A 129.92(10) O2A Eu2A O8A 89.52(10) O12A Eu2A O8A 139.37(10) O6A Eu2A O11A 74.87(11) O3A Eu2A O11A 79.92(10) O2A Eu2A O11A 130.73(10) O12A Eu2A O11A 53.18(10) O8A Eu2A O11A 137.95(10) O6A Eu2A N4A 78.15(12) O3A Eu2A N4A 144.13(12) O2A Eu2A N4A 138.88(11) O12A Eu2A N4A 85.85(11) O8A Eu2A N4A 73.51(11) O11A Eu2A N4A 67.58(10) O6A Eu2A O7A 70.87(10) O3A Eu2A O7A 78.83(10) O2A Eu2A O7A 71.62(10) O12A Eu2A O7A 153.71(10) O8A Eu2A O7A 51.13(9) O11A Eu2A O7A 142.38(10) N4A Eu2A O7A 118.53(10) O6A Eu2A N3A 136.15(11) O3A Eu2A N3A 144.72(11) O2A Eu2A N3A 76.02(10) O12A Eu2A N3A 71.05(11) O8A Eu2A N3A 68.42(11) O11A Eu2A N3A 105.61(10) N4A Eu2A N3A 62.96(11) O7A Eu2A N3A 109.70(10) O6A Eu2A C46A 101.64(15) O3A Eu2A C46A 84.91(12) O2A Eu2A C46A 108.59(14) O12A Eu2A C46A 26.63(13) O8A Eu2A C46A 144.62(12) O11A Eu2A C46A 26.77(13) N4A Eu2A C46A 73.02(13) O7A Eu2A C46A 163.08(12) N3A Eu2A C46A 86.32(13) O6A Eu2A C28A 78.39(12) O3A Eu2A C28A 104.30(12) O2A Eu2A C28A 76.48(12) O12A Eu2A C28A 153.54(12) O8A Eu2A C28A 25.95(11) O11A Eu2A C28A 151.62(12) N4A Eu2A C28A 97.86(12) O7A Eu2A C28A 25.59(11) N3A Eu2A C28A 87.24(12) C46A Eu2A C28A 170.54(13) O6A Eu2A Eu1A 69.66(8) O3A Eu2A Eu1A 44.22(8) O2A Eu2A Eu1A 68.12(7) O12A Eu2A Eu1A 127.22(7) O8A Eu2A Eu1A 85.71(7) O11A Eu2A Eu1A 117.31(7) N4A Eu2A Eu1A 143.69(9) O7A Eu2A Eu1A 34.60(6) N3A Eu2A Eu1A 135.67(8) C46A Eu2A Eu1A 128.93(10) C28A Eu2A Eu1A 60.13(10) C1A O1A Eu1A 139.0(3) C1A O2A Eu2A 136.1(3) C10A O3A Eu2A 174.5(3) C10A O3A Eu1A 84.2(3) Eu2A O3A Eu1A 99.67(11) C10A O4A Eu1A 104.5(3) C19A O5A Eu1A 138.2(3) C19A O6A Eu2A 135.8(3) C28A O7A Eu1A 161.7(3) C28A O7A Eu2A 91.1(3) Eu1A O7A Eu2A 106.53(11) C28A O8A Eu2A 96.6(3) C37A O9A Eu1A 92.7(3) C37A O10A Eu1A 94.0(3) C46A O11A Eu2A 91.6(3) C46A O12A Eu2A 92.4(3) C55A N1A C59A 117.0(4) C55A N1A Eu1A 121.8(3) C59A N1A Eu1A 121.1(3) C66A N2A C60A 115.3(4) C66A N2A Eu1A 124.3(3) C60A N2A Eu1A 120.2(3) C67A N3A C71A 115.8(4) C67A N3A Eu2A 123.6(3) C71A N3A Eu2A 120.6(3) C78A N4A C72A 116.8(4) C78A N4A Eu2A 122.9(3) C72A N4A Eu2A 120.2(3) O1A C1A O2A 125.4(5) O1A C1A C2A 116.2(4) O2A C1A C2A 118.3(4) C4A C2A C3A 112.6(5) C4A C2A C1A 112.6(5) C3A C2A C1A 115.0(4) C3A C2A C4C 103.6(8) C1A C2A C4C 102.8(7) C2A C4A C9A 120.6(6) C2A C4A C5A 123.3(6) C9A C4A C5A 116.1(6) C6A C5A C4A 121.7(6) C7A C6A C5A 121.4(6) C6A C7A C8A 118.7(7) C7A C8A C9A 121.0(6) C8A C9A C4A 121.1(6) C5C C4C C9C 120.0 C5C C4C C2A 123.0(12) C9C C4C C2A 117.0(12) C4C C5C C6C 120.0 C5C C6C C7C 120.0 C8C C7C C6C 120.0 C9C C8C C7C 120.0 C8C C9C C4C 120.0 O4A C10A O3A 121.2(5) O4A C10A C11A 116.1(4) O3A C10A C11A 122.7(4) O4A C10A Eu1A 51.4(2) O3A C10A Eu1A 70.3(3) C11A C10A Eu1A 163.9(3) C10A C11A C13A 108.5(4) C10A C11A C12A 115.1(4) C13A C11A C12A 110.2(3) C14A C13A C18A 120.0 C14A C13A C11A 120.6(3) C18A C13A C11A 119.4(3) C13A C14A C15A 120.0 C16A C15A C14A 120.0 C15A C16A C17A 120.0 C18A C17A C16A 120.0 C17A C18A C13A 120.0 O5A C19A O6A 124.6(5) O5A C19A C20A 118.2(4) O6A C19A C20A 117.2(4) C22A C20A C19A 114.2(4) C22A C20A C21A 114.2(4) C19A C20A C21A 108.0(4) C23A C22A C27A 120.0 C23A C22A C20A 115.7(3) C27A C22A C20A 124.3(3) C24A C23A C22A 120.0 C25A C24A C23A 120.0 C24A C25A C26A 120.0 C27A C26A C25A 120.0 C26A C27A C22A 120.0 O7A C28A O8A 119.3(4) O7A C28A C29A 122.6(4) O8A C28A C29A 118.1(4) O7A C28A Eu2A 63.3(3) O8A C28A Eu2A 57.5(2) C29A C28A Eu2A 166.8(3) C31A C29A C28A 111.1(4) C31A C29A C30A 117.4(4) C28A C29A C30A 107.4(4) C36A C31A C32A 117.6(4) C36A C31A C29A 123.2(4) C32A C31A C29A 119.3(4) C33A C32A C31A 120.7(5) C32A C33A C34A 120.7(5) C35A C34A C33A 119.0(5) C34A C35A C36A 119.9(5) C31A C36A C35A 122.1(5) O10A C37A O9A 119.9(5) O10A C37A C38A 120.3(5) O9A C37A C38A 119.9(4) O10A C37A Eu1A 60.0(3) O9A C37A Eu1A 60.9(2) C38A C37A Eu1A 170.4(3) C37A C38A C39A 111.1(4) C37A C38A C40A 110.5(4) C39A C38A C40A 113.6(4) C41A C40A C45A 118.2(5) C41A C40A C38A 122.6(5) C45A C40A C38A 119.1(5) C40A C41A C42A 121.5(5) C43A C42A C41A 119.3(5) C42A C43A C44A 120.8(5) C43A C44A C45A 119.4(5) C40A C45A C44A 120.7(5) O12A C46A O11A 121.8(5) O12A C46A C47A 119.6(5) O11A C46A C47A 118.4(5) O12A C46A Eu2A 61.0(3) O11A C46A Eu2A 61.6(3) C47A C46A Eu2A 167.2(3) C46A C47A C48A 111.5(4) C46A C47A C49A 106.2(4) C48A C47A C49A 114.0(4) C54A C49A C50A 119.6(5) C54A C49A C47A 120.5(4) C50A C49A C47A 119.9(4) C49A C50A C51A 119.8(5) C52A C51A C50A 118.9(5) C53A C52A C51A 120.7(5) C52A C53A C54A 119.1(5) C49A C54A C53A 121.8(5) N1A C55A C56A 123.0(4) C57A C56A C55A 119.8(5) C56A C57A C58A 118.7(5) C59A C58A C57A 116.6(5) C59A C58A C61A 120.9(5) C57A C58A C61A 122.5(5) N1A C59A C58A 124.8(5) N1A C59A C60A 117.5(4) C58A C59A C60A 117.6(5) N2A C60A C63A 122.6(4) N2A C60A C59A 117.4(4) C63A C60A C59A 120.0(4) C62A C61A C58A 121.5(5) C61A C62A C63A 120.4(5) C64A C63A C60A 119.3(5) C64A C63A C62A 121.2(5) C60A C63A C62A 119.5(5) C65A C64A C63A 118.1(5) C64A C65A C66A 118.8(5) N2A C66A C65A 125.8(5) N3A C67A C68A 125.9(5) C69A C68A C67A 117.4(5) C68A C69A C70A 119.7(5) C71A C70A C73A 121.7(5) C71A C70A C69A 116.5(4) C73A C70A C69A 121.7(4) N3A C71A C70A 124.8(5) N3A C71A C72A 118.3(4) C70A C71A C72A 116.9(4) N4A C72A C75A 121.5(5) N4A C72A C71A 117.9(4) C75A C72A C71A 120.6(4) C74A C73A C70A 120.5(5) C73A C74A C75A 121.9(5) C76A C75A C74A 123.3(4) C76A C75A C72A 118.3(4) C74A C75A C72A 118.4(4) C77A C76A C75A 119.1(4) C76A C77A C78A 118.9(4) N4A C78A C77A 125.3(4) O5B Eu1B O1B 138.26(11) O5B Eu1B O7B 75.80(10) O1B Eu1B O7B 76.92(11) O5B Eu1B O10B 78.98(10) O1B Eu1B O10B 128.98(11) O7B Eu1B O10B 84.91(11) O5B Eu1B O4B 87.91(10) O1B Eu1B O4B 83.11(10) O7B Eu1B O4B 125.84(10) O10B Eu1B O4B 142.49(10) O5B Eu1B O9B 124.82(10) O1B Eu1B O9B 77.34(11) O7B Eu1B O9B 76.21(10) O10B Eu1B O9B 51.98(10) O4B Eu1B O9B 146.10(10) O5B Eu1B O3B 72.45(10) O1B Eu1B O3B 70.08(10) O7B Eu1B O3B 74.17(10) O10B Eu1B O3B 147.84(10) O4B Eu1B O3B 51.69(9) O9B Eu1B O3B 139.88(10) O5B Eu1B N1B 140.35(11) O1B Eu1B N1B 77.58(12) O7B Eu1B N1B 140.87(11) O10B Eu1B N1B 88.59(11) O4B Eu1B N1B 79.40(11) O9B Eu1B N1B 69.57(11) O3B Eu1B N1B 122.98(11) O5B Eu1B N2B 77.79(11) O1B Eu1B N2B 135.01(11) O7B Eu1B N2B 148.00(11) O10B Eu1B N2B 72.53(10) O4B Eu1B N2B 70.38(10) O9B Eu1B N2B 105.21(11) O3B Eu1B N2B 114.28(10) N1B Eu1B N2B 62.56(12) O5B Eu1B C46B 103.02(13) O1B Eu1B C46B 103.42(14) O7B Eu1B C46B 81.39(12) O10B Eu1B C46B 26.01(12) O4B Eu1B C46B 152.66(12) O9B Eu1B C46B 26.09(11) O3B Eu1B C46B 155.53(12) N1B Eu1B C46B 76.26(13) N2B Eu1B C46B 87.31(12) O5B Eu1B C10B 79.85(12) O1B Eu1B C10B 74.76(12) O7B Eu1B C10B 100.47(12) O10B Eu1B C10B 156.12(12) O4B Eu1B C10B 25.38(10) O9B Eu1B C10B 151.90(12) O3B Eu1B C10B 26.33(10) N1B Eu1B C10B 100.86(13) N2B Eu1B C10B 92.28(12) C46B Eu1B C10B 176.93(14) O5B Eu1B Eu2B 69.13(7) O1B Eu1B Eu2B 69.72(8) O7B Eu1B Eu2B 39.14(8) O10B Eu1B Eu2B 119.81(7) O4B Eu1B Eu2B 86.72(7) O9B Eu1B Eu2B 111.42(7) O3B Eu1B Eu2B 35.03(6) N1B Eu1B Eu2B 145.75(9) N2B Eu1B Eu2B 140.30(8) C46B Eu1B Eu2B 120.54(10) C10B Eu1B Eu2B 61.36(9) O3B Eu2B O6B 77.47(11) O3B Eu2B O2B 72.37(10) O6B Eu2B O2B 138.25(10) O3B Eu2B O8B 126.38(10) O6B Eu2B O8B 78.07(11) O2B Eu2B O8B 97.26(10) O3B Eu2B O12B 95.71(10) O6B Eu2B O12B 124.01(10) O2B Eu2B O12B 87.58(10) O8B Eu2B O12B 137.19(10) O3B Eu2B O11B 76.31(10) O6B Eu2B O11B 72.71(11) O2B Eu2B O11B 125.06(11) O8B Eu2B O11B 137.49(10) O12B Eu2B O11B 52.02(10) O3B Eu2B O7B 75.02(10) O6B Eu2B O7B 70.82(10) O2B Eu2B O7B 73.94(10) O8B Eu2B O7B 51.97(9) O12B Eu2B O7B 161.06(10) O11B Eu2B O7B 137.42(10) O3B Eu2B N4B 144.98(10) O6B Eu2B N4B 82.11(12) O2B Eu2B N4B 137.50(11) O8B Eu2B N4B 75.47(11) O12B Eu2B N4B 72.72(11) O11B Eu2B N4B 70.57(11) O7B Eu2B N4B 124.09(11) O3B Eu2B N3B 145.24(11) O6B Eu2B N3B 136.76(12) O2B Eu2B N3B 74.96(11) O8B Eu2B N3B 69.17(11) O12B Eu2B N3B 71.23(11) O11B Eu2B N3B 114.60(11) O7B Eu2B N3B 106.92(11) N4B Eu2B N3B 63.22(11) O3B Eu2B C37B 88.83(12) O6B Eu2B C37B 97.47(13) O2B Eu2B C37B 109.89(13) O8B Eu2B C37B 141.30(11) O12B Eu2B C37B 26.57(12) O11B Eu2B C37B 25.92(11) O7B Eu2B C37B 161.62(12) N4B Eu2B C37B 65.86(12) N3B Eu2B C37B 91.34(13) O3B Eu2B C28B 101.35(12) O6B Eu2B C28B 74.88(12) O2B Eu2B C28B 83.42(13) O8B Eu2B C28B 25.76(11) O12B Eu2B C28B 157.25(12) O11B Eu2B C28B 147.22(13) O7B Eu2B C28B 26.38(11) N4B Eu2B C28B 100.36(13) N3B Eu2B C28B 86.25(13) C37B Eu2B C28B 165.37(14) O3B Eu2B Eu1B 38.91(7) O6B Eu2B Eu1B 69.02(8) O2B Eu2B Eu1B 69.36(7) O8B Eu2B Eu1B 87.70(7) O12B Eu2B Eu1B 132.79(7) O11B Eu2B Eu1B 109.12(7) O7B Eu2B Eu1B 36.12(7) N4B Eu2B Eu1B 149.12(9) N3B Eu2B Eu1B 134.25(8) C37B Eu2B Eu1B 127.05(9) C28B Eu2B Eu1B 62.44(10) C1B O1B Eu1B 136.5(3) C1B O2B Eu2B 134.6(3) C10B O3B Eu2B 161.5(3) C10B O3B Eu1B 92.4(3) Eu2B O3B Eu1B 106.05(11) C10B O4B Eu1B 96.3(3) C19B O5B Eu1B 134.5(3) C19B O6B Eu2B 136.6(3) C28B O7B Eu1B 163.1(3) C28B O7B Eu2B 91.4(3) Eu1B O7B Eu2B 104.73(12) C28B O8B Eu2B 97.2(3) C46B O9B Eu1B 92.6(3) C46B O10B Eu1B 94.7(3) C37B O11B Eu2B 92.0(3) C37B O12B Eu2B 93.1(3) C55B N1B C59B 115.7(4) C55B N1B Eu1B 122.6(3) C59B N1B Eu1B 121.7(3) C66B N2B C60B 118.6(4) C66B N2B Eu1B 122.2(3) C60B N2B Eu1B 119.2(3) C67B N3B C71B 117.2(4) C67B N3B Eu2B 122.7(3) C71B N3B Eu2B 120.0(3) C78B N4B C72B 117.6(4) C78B N4B Eu2B 121.9(3) C72B N4B Eu2B 120.5(3) O2B C1B O1B 124.9(5) O2B C1B C2B 117.2(4) O1B C1B C2B 117.9(4) C1B C2B C4B 113.1(4) C1B C2B C3B 112.6(4) C4B C2B C3B 112.0(3) C5B C4B C9B 120.0 C5B C4B C2B 120.9(3) C9B C4B C2B 118.9(3) C6B C5B C4B 120.0 C5B C6B C7B 120.0 C8B C7B C6B 120.0 C9B C8B C7B 120.0 C8B C9B C4B 120.0 O4B C10B O3B 119.6(4) O4B C10B C11B 122.9(4) O3B C10B C11B 117.4(4) O4B C10B Eu1B 58.3(2) O3B C10B Eu1B 61.3(2) C11B C10B Eu1B 174.9(3) C10B C11B C12B 112.1(4) C10B C11B C13B 108.8(3) C12B C11B C13B 112.2(4) C14B C13B C18B 120.0 C14B C13B C11B 119.9(3) C18B C13B C11B 120.0(3) C15B C14B C13B 120.0 C14B C15B C16B 120.0 C17B C16B C15B 120.0 C16B C17B C18B 120.0 C17B C18B C13B 120.0 O6B C19B O5B 125.4(5) O6B C19B C20B 116.8(4) O5B C19B C20B 117.7(4) C22B C20B C19B 116.1(4) C22B C20B C21B 112.4(4) C19B C20B C21B 105.8(4) C23B C22B C27B 120.0 C23B C22B C20B 118.4(3) C27B C22B C20B 121.5(3) C22B C23B C24B 120.0 C25B C24B C23B 120.0 C24B C25B C26B 120.0 C25B C26B C27B 120.0 C26B C27B C22B 120.0 O8B C28B O7B 118.7(5) O8B C28B C29B 119.6(4) O7B C28B C29B 121.3(4) O8B C28B Eu2B 57.0(2) O7B C28B Eu2B 62.2(3) C29B C28B Eu2B 166.2(4) C28B C29B C31B 108.7(4) C28B C29B C30B 109.7(4) C31B C29B C30B 114.6(4) C32B C31B C36B 120.0 C32B C31B C29B 121.6(3) C36B C31B C29B 118.3(3) C31B C32B C33B 120.0 C32B C33B C34B 120.0 C35B C34B C33B 120.0 C36B C35B C34B 120.0 C35B C36B C31B 120.0 O11B C37B O12B 120.8(4) O11B C37B C38B 122.2(4) O12B C37B C38B 117.0(4) O11B C37B Eu2B 62.1(2) O12B C37B Eu2B 60.3(2) C38B C37B Eu2B 165.7(3) C37B C38B C40B 109.5(4) C37B C38B C39B 112.2(4) C40B C38B C39B 111.7(4) C41B C40B C45B 117.0(5) C41B C40B C38B 120.3(5) C45B C40B C38B 122.5(5) C40B C41B C42B 123.3(5) C41B C42B C43B 118.3(5) C44B C43B C42B 120.3(5) C43B C44B C45B 120.1(5) C44B C45B C40B 120.9(5) O10B C46B O9B 120.1(5) O10B C46B C47B 119.3(5) O9B C46B C47B 120.5(4) O10B C46B Eu1B 59.3(3) O9B C46B Eu1B 61.3(3) C47B C46B Eu1B 174.1(3) C49D C47B C48B 115.0(17) C49D C47B C46B 112.0(17) C48B C47B C46B 109.2(4) C48B C47B C49B 115.2(8) C46B C47B C49B 109.5(8) C50B C49B C54B 117.5(8) C50B C49B C47B 122.3(12) C54B C49B C47B 120.2(11) C49B C50B C51B 120.6(8) C52B C51B C50B 122.0(7) C51B C52B C53B 119.1(8) C52B C53B C54B 120.1(8) C49B C54B C53B 120.8(7) C47B C49D C50D 116(2) C47B C49D C54D 124(2) C50D C49D C54D 120.0 C51D C50D C49D 120.0 C52D C51D C50D 120.0 C53D C52D C51D 120.0 C54D C53D C52D 120.0 C53D C54D C49D 120.0 N1B C55B C56B 125.5(5) C55B C56B C57B 118.5(5) C56B C57B C58B 119.2(4) C57B C58B C61B 122.5(5) C57B C58B C59B 117.7(5) C61B C58B C59B 119.8(5) N1B C59B C60B 117.9(4) N1B C59B C58B 123.4(5) C60B C59B C58B 118.7(5) N2B C60B C59B 118.6(4) N2B C60B C63B 120.4(5) C59B C60B C63B 121.0(5) C62B C61B C58B 122.6(5) C61B C62B C63B 119.5(5) C64B C63B C60B 119.0(4) C64B C63B C62B 122.5(4) C60B C63B C62B 118.4(5) C65B C64B C63B 119.9(4) C64B C65B C66B 118.7(5) N2B C66B C65B 123.3(4) N3B C67B C68B 123.6(4) C69B C68B C67B 118.4(4) C68B C69B C70B 119.9(4) C71B C70B C69B 118.1(4) C71B C70B C73B 119.1(5) C69B C70B C73B 122.6(4) N3B C71B C70B 122.7(4) N3B C71B C72B 117.7(4) C70B C71B C72B 119.5(4) N4B C72B C75B 122.7(5) N4B C72B C71B 118.2(4) C75B C72B C71B 119.2(4) C74B C73B C70B 121.2(5) C73B C74B C75B 121.7(5) C76B C75B C72B 117.6(5) C76B C75B C74B 123.2(5) C72B C75B C74B 119.2(5) C77B C76B C75B 121.0(5) C76B C77B C78B 117.3(5) N4B C78B C77B 123.8(5) O2L C1L O1L 121.6(5) O2L C1L C2L 124.3(5) O1L C1L C2L 114.0(4) C3L C2L C4L 113.6(3) C3L C2L C1L 110.7(4) C4L C2L C1L 109.7(4) C5L C4L C9L 120.0 C5L C4L C2L 120.4(3) C9L C4L C2L 119.6(3) C4L C5L C6L 120.0 C7L C6L C5L 120.0 C6L C7L C8L 120.0 C9L C8L C7L 120.0 C8L C9L C4L 120.0 O4L C10L O3L 122.3(5) O4L C10L C11L 125.4(5) O3L C10L C11L 112.2(5) C10L C11L C12L 112.6(5) C10L C11L C13L 109.5(4) C12L C11L C13L 109.0(4) C14L C13L C18L 120.0 C14L C13L C11L 121.4(4) C18L C13L C11L 118.6(4) C15L C14L C13L 120.0 C14L C15L C16L 120.0 C15L C16L C17L 120.0 C18L C17L C16L 120.0 C17L C18L C13L 120.0 O6L C19L O5L 123.1(9) O6L C19L C20L 126.6(9) O5L C19L C20L 109.9(8) C21L C20L C22L 134.1(7) C21L C20L C19L 104.4(7) C22L C20L C19L 102.6(6) C23L C22L C27L 120.0 C23L C22L C20L 117.4(5) C27L C22L C20L 122.6(5) C22L C23L C24L 120.0 C25L C24L C23L 120.0 C24L C25L C26L 120.0 C27L C26L C25L 120.0 C26L C27L C22L 120.0 O6K C19K O5K 122.9(19) O6K C19K C20K 124(2) O5K C19K C20K 113(2) C21K C20K C19K 114(2) C21K C20K C22K 109(3) C19K C20K C22K 109(2) C23K C22K C27K 120.0 C23K C22K C20K 123.9(18) C27K C22K C20K 115.9(18) C24K C23K C22K 120.0 C23K C24K C25K 120.0 C26K C25K C24K 120.0 C25K C26K C27K 120.0 C26K C27K C22K 120.0 O8L C28L O7L 123.8(5) O8L C28L C29L 125.6(5) O7L C28L C29L 110.6(5) C31L C29L C28L 114.1(4) C31L C29L C30L 112.0(4) C28L C29L C30L 108.1(4) C36L C31L C32L 117.8(5) C36L C31L C29L 119.5(4) C32L C31L C29L 122.6(4) C33L C32L C31L 121.1(5) C34L C33L C32L 119.9(5) C35L C34L C33L 120.5(5) C34L C35L C36L 120.2(5) C31L C36L C35L 120.4(5) O10L C37L O9L 124.2(4) O10L C37L C38L 125.0(4) O9L C37L C38L 110.7(4) C39L C38L C40L 114.4(4) C39L C38L C37L 111.9(4) C40L C38L C37L 106.2(3) C45L C40L C41L 118.4(4) C45L C40L C38L 122.9(4) C41L C40L C38L 118.5(4) C40L C41L C42L 120.5(4) C43L C42L C41L 120.2(5) C42L C43L C44L 118.9(5) C45L C44L C43L 120.8(4) C44L C45L C40L 121.1(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Eu1A O1A 2.341(3) Eu1A O7A 2.349(3) Eu1A O5A 2.364(3) Eu1A O4A 2.394(3) Eu1A O10A 2.469(3) Eu1A O9A 2.488(3) Eu1A N2A 2.576(4) Eu1A N1A 2.587(4) Eu1A O3A 2.805(3) Eu1A C37A 2.845(5) Eu1A C10A 2.965(5) Eu1A Eu2A 3.9653(3) Eu2A O6A 2.342(3) Eu2A O3A 2.370(3) Eu2A O2A 2.395(3) Eu2A O12A 2.463(3) Eu2A O8A 2.465(3) Eu2A O11A 2.477(3) Eu2A N4A 2.588(4) Eu2A O7A 2.596(3) Eu2A N3A 2.623(3) Eu2A C46A 2.815(5) Eu2A C28A 2.904(5) O1A C1A 1.249(5) O2A C1A 1.264(5) O3A C10A 1.283(5) O4A C10A 1.248(5) O5A C19A 1.246(5) O6A C19A 1.280(6) O7A C28A 1.255(5) O8A C28A 1.279(5) O9A C37A 1.268(6) O10A C37A 1.250(5) O11A C46A 1.268(6) O12A C46A 1.263(6) N1A C55A 1.313(5) N1A C59A 1.341(6) N2A C66A 1.305(5) N2A C60A 1.377(5) N3A C67A 1.327(6) N3A C71A 1.343(5) N4A C78A 1.315(5) N4A C72A 1.393(5) C1A C2A 1.521(7) C2A C4A 1.381(7) C2A C3A 1.503(6) C2A C4C 1.724(14) C4A C9A 1.382(8) C4A C5A 1.402(8) C5A C6A 1.364(8) C6A C7A 1.340(9) C7A C8A 1.373(8) C8A C9A 1.379(8) C4C C5C 1.3900 C4C C9C 1.3900 C5C C6C 1.3900 C6C C7C 1.3900 C7C C8C 1.3900 C8C C9C 1.3900 C10A C11A 1.511(6) C11A C13A 1.527(5) C11A C12A 1.538(6) C13A C14A 1.3900 C13A C18A 1.3900 C14A C15A 1.3900 C15A C16A 1.3900 C16A C17A 1.3900 C17A C18A 1.3900 C19A C20A 1.516(7) C20A C22A 1.484(5) C20A C21A 1.529(6) C22A C23A 1.3900 C22A C27A 1.3900 C23A C24A 1.3900 C24A C25A 1.3900 C25A C26A 1.3900 C26A C27A 1.3900 C28A C29A 1.515(6) C29A C31A 1.508(6) C29A C30A 1.551(6) C31A C36A 1.369(6) C31A C32A 1.387(6) C32A C33A 1.369(6) C33A C34A 1.377(6) C34A C35A 1.370(6) C35A C36A 1.371(6) C37A C38A 1.515(6) C38A C39A 1.519(6) C38A C40A 1.553(7) C40A C41A 1.369(6) C40A C45A 1.382(6) C41A C42A 1.377(6) C42A C43A 1.365(7) C43A C44A 1.366(6) C44A C45A 1.383(6) C46A C47A 1.529(7) C47A C48A 1.543(6) C47A C49A 1.552(6) C49A C54A 1.350(6) C49A C50A 1.368(6) C50A C51A 1.399(6) C51A C52A 1.374(7) C52A C53A 1.364(7) C53A C54A 1.370(6) C55A C56A 1.388(6) C56A C57A 1.374(6) C57A C58A 1.396(6) C58A C59A 1.396(6) C58A C61A 1.402(6) C59A C60A 1.471(6) C60A C63A 1.387(6) C61A C62A 1.355(7) C62A C63A 1.431(6) C63A C64A 1.382(6) C64A C65A 1.366(6) C65A C66A 1.382(6) C67A C68A 1.389(6) C68A C69A 1.378(6) C69A C70A 1.418(6) C70A C71A 1.402(6) C70A C73A 1.409(6) C71A C72A 1.433(6) C72A C75A 1.418(6) C73A C74A 1.326(6) C74A C75A 1.415(6) C75A C76A 1.408(6) C76A C77A 1.371(6) C77A C78A 1.388(6) Eu1B O5B 2.337(3) Eu1B O1B 2.352(3) Eu1B O7B 2.383(3) Eu1B O10B 2.461(3) Eu1B O4B 2.492(3) Eu1B O9B 2.505(3) Eu1B O3B 2.556(3) Eu1B N1B 2.590(4) Eu1B N2B 2.626(3) Eu1B C46B 2.854(5) Eu1B C10B 2.911(5) Eu1B Eu2B 3.9098(3) Eu2B O3B 2.336(3) Eu2B O6B 2.363(3) Eu2B O2B 2.384(3) Eu2B O8B 2.438(3) Eu2B O12B 2.490(3) Eu2B O11B 2.531(3) Eu2B O7B 2.552(3) Eu2B N4B 2.586(4) Eu2B N3B 2.601(3) Eu2B C37B 2.862(5) Eu2B C28B 2.883(5) O1B C1B 1.278(6) O2B C1B 1.268(5) O3B C10B 1.292(5) O4B C10B 1.255(5) O5B C19B 1.279(5) O6B C19B 1.250(6) O7B C28B 1.281(5) O8B C28B 1.263(5) O9B C46B 1.256(6) O10B C46B 1.256(5) O11B C37B 1.252(6) O12B C37B 1.282(5) N1B C55B 1.333(6) N1B C59B 1.362(6) N2B C66B 1.322(6) N2B C60B 1.382(6) N3B C67B 1.337(5) N3B C71B 1.362(5) N4B C78B 1.299(5) N4B C72B 1.357(6) C1B C2B 1.522(7) C2B C4B 1.526(5) C2B C3B 1.560(6) C4B C5B 1.3900 C4B C9B 1.3900 C5B C6B 1.3900 C6B C7B 1.3900 C7B C8B 1.3900 C8B C9B 1.3900 C10B C11B 1.516(6) C11B C12B 1.516(6) C11B C13B 1.531(5) C13B C14B 1.3900 C13B C18B 1.3900 C14B C15B 1.3900 C15B C16B 1.3900 C16B C17B 1.3900 C17B C18B 1.3900 C19B C20B 1.533(7) C20B C22B 1.509(5) C20B C21B 1.566(6) C22B C23B 1.3900 C22B C27B 1.3900 C23B C24B 1.3900 C24B C25B 1.3900 C25B C26B 1.3900 C26B C27B 1.3900 C28B C29B 1.484(7) C29B C31B 1.515(5) C29B C30B 1.568(6) C31B C32B 1.3900 C31B C36B 1.3900 C32B C33B 1.3900 C33B C34B 1.3900 C34B C35B 1.3900 C35B C36B 1.3900 C37B C38B 1.507(6) C38B C40B 1.515(6) C38B C39B 1.560(6) C40B C41B 1.365(6) C40B C45B 1.392(6) C41B C42B 1.369(7) C42B C43B 1.379(7) C43B C44B 1.366(7) C44B C45B 1.372(6) C46B C47B 1.530(7) C47B C49D 1.38(4) C47B C48B 1.519(6) C47B C49B 1.567(15) C49B C50B 1.367(10) C49B C54B 1.378(10) C50B C51B 1.373(10) C51B C52B 1.341(11) C52B C53B 1.349(10) C53B C54B 1.396(10) C49D C50D 1.3900 C49D C54D 1.3900 C50D C51D 1.3900 C51D C52D 1.3900 C52D C53D 1.3900 C53D C54D 1.3900 C55B C56B 1.379(6) C56B C57B 1.381(6) C57B C58B 1.394(6) C58B C61B 1.403(6) C58B C59B 1.415(6) C59B C60B 1.409(6) C60B C63B 1.417(6) C61B C62B 1.348(6) C62B C63B 1.448(6) C63B C64B 1.379(6) C64B C65B 1.372(6) C65B C66B 1.397(6) C67B C68B 1.407(6) C68B C69B 1.358(6) C69B C70B 1.406(6) C70B C71B 1.395(6) C70B C73B 1.444(6) C71B C72B 1.446(6) C72B C75B 1.401(6) C73B C74B 1.314(6) C74B C75B 1.436(7) C75B C76B 1.375(6) C76B C77B 1.352(7) C77B C78B 1.426(6) O1L C1L 1.259(6) O2L C1L 1.184(5) C1L C2L 1.516(6) C2L C3L 1.504(6) C2L C4L 1.506(5) C4L C5L 1.3900 C4L C9L 1.3900 C5L C6L 1.3900 C6L C7L 1.3900 C7L C8L 1.3900 C8L C9L 1.3900 O3L C10L 1.323(6) O4L C10L 1.213(6) C10L C11L 1.479(7) C11L C12L 1.526(6) C11L C13L 1.531(6) C13L C14L 1.3900 C13L C18L 1.3900 C14L C15L 1.3900 C15L C16L 1.3900 C16L C17L 1.3900 C17L C18L 1.3900 O5L C19L 1.281(11) O6L C19L 1.192(10) C19L C20L 1.629(11) C20L C21L 1.426(10) C20L C22L 1.471(8) C22L C23L 1.3900 C22L C27L 1.3900 C23L C24L 1.3900 C24L C25L 1.3900 C25L C26L 1.3900 C26L C27L 1.3900 O5K C19K 1.39(3) O6K C19K 1.24(3) C19K C20K 1.549(13) C20K C21K 1.463(14) C20K C22K 1.55(3) C22K C23K 1.3900 C22K C27K 1.3900 C23K C24K 1.3900 C24K C25K 1.3900 C25K C26K 1.3900 C26K C27K 1.3900 O7L C28L 1.301(6) O8L C28L 1.186(6) C28L C29L 1.529(6) C29L C31L 1.503(6) C29L C30L 1.561(7) C31L C36L 1.376(6) C31L C32L 1.384(6) C32L C33L 1.376(6) C33L C34L 1.357(6) C34L C35L 1.348(6) C35L C36L 1.392(7) O9L C37L 1.319(5) O10L C37L 1.202(5) C37L C38L 1.533(6) C38L C39L 1.516(6) C38L C40L 1.532(6) C40L C45L 1.366(6) C40L C41L 1.375(6) C41L C42L 1.395(6) C42L C43L 1.358(6) C43L C44L 1.377(6) C44L C45L 1.363(6)