#------------------------------------------------------------------------------ #$Date: 2021-11-10 02:13:04 +0200 (Wed, 10 Nov 2021) $ #$Revision: 270556 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/87/7708767.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_7708767 loop_ _publ_author_name 'Fang, Wei-hui' 'Muller, Rosa' 'Jethwa, Rajesh Bharat' 'Riesgo-Gonz\'alez, Victor' 'Li, Ning' 'Pike, Sebastian D.' 'Bond, Andrew David' 'Luo, He-Kuan' 'Zhang, Chen' 'Wright, Dominic S.' _publ_section_title ; Titanium Compounds Containing Naturally Occurring Dye Molecules ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT03377H _journal_year 2021 _chemical_formula_moiety 'C49 H63 Cl2 Eu O15 Ti2' _chemical_formula_sum 'C49 H63 Cl2 Eu O15 Ti2' _chemical_formula_weight 1210.65 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/1 _audit_update_record ; 2019-07-03 deposited with the CCDC. 2021-11-09 downloaded from the CCDC. ; _cell_angle_alpha 85.4138(12) _cell_angle_beta 79.8656(12) _cell_angle_gamma 86.3382(11) _cell_formula_units_Z 4 _cell_length_a 15.5101(3) _cell_length_b 15.5865(3) _cell_length_c 22.8777(5) _cell_measurement_reflns_used 9988 _cell_measurement_temperature 180(2) _cell_measurement_theta_max 66.72 _cell_measurement_theta_min 2.85 _cell_volume 5419.93(19) _computing_cell_refinement 'SAINT (Bruker, 2016)' _computing_data_collection 'APEX3 (Bruker, 2016)' _computing_data_reduction SAINT _computing_molecular_graphics 'Mercury (Macrae et al., 2008)' _computing_publication_material SHELXL _computing_structure_refinement 'SHELXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 180(2) _diffrn_measured_fraction_theta_full 0.982 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measurement_device_type 'Bruker D8-QUEST PHOTON-100' _diffrn_measurement_method '\w and \f-scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0634 _diffrn_reflns_av_unetI/netI 0.0880 _diffrn_reflns_Laue_measured_fraction_full 0.982 _diffrn_reflns_Laue_measured_fraction_max 0.982 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 43697 _diffrn_reflns_point_group_measured_fraction_full 0.982 _diffrn_reflns_point_group_measured_fraction_max 0.982 _diffrn_reflns_theta_full 66.830 _diffrn_reflns_theta_max 66.830 _diffrn_reflns_theta_min 2.848 _diffrn_source 'Incoatec I\mS Cu microsource' _exptl_absorpt_coefficient_mu 12.051 _exptl_absorpt_correction_T_max 0.7528 _exptl_absorpt_correction_T_min 0.3844 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker, 2014)' _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.484 _exptl_crystal_description block _exptl_crystal_F_000 2472 _exptl_crystal_size_max 0.220 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.160 _refine_diff_density_max 0.921 _refine_diff_density_min -0.686 _refine_diff_density_rms 0.101 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1271 _refine_ls_number_reflns 18923 _refine_ls_number_restraints 824 _refine_ls_restrained_S_all 1.042 _refine_ls_R_factor_all 0.0995 _refine_ls_R_factor_gt 0.0597 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+12.1120P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1277 _refine_ls_wR_factor_ref 0.1466 _reflns_Friedel_coverage 0.000 _reflns_number_gt 12918 _reflns_number_total 18923 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03377h2.cif _cod_data_source_block 2 _cod_database_code 7708767 _cambridge_user_name 'Weihui Fang' _cambridge_user_crsid wf250 _cambridge_supervisor_name 'Dominic Wright' _cambridge_supervisor_crsid dsw1000 _cambridge_crystallographer_name 'Andrew Bond' _cambridge_crystallographer_crsid adb29 _cambridge_sample_id wf048-1-Eu _cambridge_data_id DW_B2_0246 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.177 _shelx_estimated_absorpt_t_max 0.249 _shelx_res_file ; TITL DW_B2_0246 in P-1 DW_B2_0246.res created by SHELXL-2018/1 at 15:32:43 on 02-Jul-2019 CELL 1.54178 15.5101 15.5865 22.8777 85.414 79.866 86.338 ZERR 4.000 0.0003 0.0003 0.0005 0.001 0.001 0.001 LATT 1 SFAC C H O CL TI EU UNIT 196 252 60 8 8 4 SIZE 0.22 0.20 0.16 TEMP -93 REM =================== restraints for iso-propyl groups ==================== DFIX 1.42 0.01 O9 C29 O10 C32 O11 C35 O12 C38 O13 C41 O14 C44 O15 C47 DFIX 1.42 0.01 O24 C78 O25 C81 O26 C84 O27 C87 O28 C90 O29 C93 O30 C96 DFIX 1.48 0.01 C29 C30 C29 C31 C32 C33 C32 C34 C35 C36 C35 C37 DFIX 1.48 0.01 C38 C39 C38 C40 C41 C42 C41 C43 DFIX 1.48 0.01 C44 C45 C44 C46 C47 C48 C47 C49 DFIX 1.48 0.01 C78 C79 C78 C80 C81 C82 C81 C83 C84 C85 C84 C86 DFIX 1.48 0.01 C87 C88 C87 C89 C90 C91 C90 C92 DFIX 1.48 0.01 C93 C94 C93 C95 C96 C97 C96 C98 DFIX 2.52 0.01 C30 C31 C33 C34 C36 C37 C39 C40 C42 C43 C45 C46 C48 C49 DFIX 2.52 0.01 C79 C80 C82 C83 C85 C86 C88 C89 C91 C92 C94 C95 C97 C98 REM =================== control of connectivity table ======================= FREE EU1 C1 FREE EU1 C2 FREE EU1 TI1 FREE EU1 TI2 FREE EU2 C13 FREE EU2 C14 FREE EU2 C51 FREE EU2 TI3 FREE EU2 TI4 REM ========================================================================= ISOR 0.01 $C $O L.S. 20 ACTA BOND $H CONF LIST 4 FMAP 2 PLAN -10 WGHT 0.051000 12.112000 FVAR 0.06758 EU1 6 0.475081 0.755802 0.203153 11.00000 0.03697 0.02056 = 0.02097 -0.00104 -0.01042 -0.00420 EU2 6 0.956628 0.275089 0.242379 11.00000 0.04767 0.03203 = 0.03519 -0.00886 -0.00031 0.00613 TI1 5 0.426290 0.545821 0.176348 11.00000 0.04889 0.02516 = 0.02255 -0.00235 -0.01387 -0.00675 TI2 5 0.591465 0.837138 0.310580 11.00000 0.03935 0.02767 = 0.02333 -0.00334 -0.01041 -0.00530 TI3 5 0.843937 0.301484 0.391166 11.00000 0.04474 0.03039 = 0.03494 -0.01067 -0.00697 0.00879 TI4 5 1.045667 0.080958 0.168990 11.00000 0.04682 0.03574 = 0.04249 -0.01253 0.00602 0.00404 CL1 4 0.313736 0.773609 0.267435 11.00000 0.04357 0.04328 = 0.06133 -0.01443 0.00567 -0.00187 CL2 4 0.632354 0.739106 0.131622 11.00000 0.04589 0.04476 = 0.03001 -0.00707 -0.00298 -0.00021 CL3 4 0.813745 0.263600 0.194848 11.00000 0.05634 0.07430 = 0.07116 -0.03036 -0.01669 0.01119 CL4 4 1.104817 0.299284 0.282701 11.00000 0.04623 0.10961 = 0.07219 -0.02749 -0.01139 0.00209 O1 3 0.541740 0.726681 0.290188 11.00000 0.03869 0.02238 = 0.02455 -0.00079 -0.01093 -0.00447 O2 3 0.472017 0.610434 0.240750 11.00000 0.04498 0.02188 = 0.01811 -0.00088 -0.01246 -0.00527 O3 3 0.416163 0.450640 0.245612 11.00000 0.07100 0.03226 = 0.03203 0.00332 -0.02483 -0.01094 O4 3 0.502438 0.384438 0.461995 11.00000 0.09215 0.03654 = 0.02634 0.00370 -0.02106 -0.00412 O5 3 0.629482 0.953295 0.288953 11.00000 0.05679 0.03606 = 0.03130 -0.00591 -0.01856 -0.01378 O6 3 0.531027 0.876169 0.235215 11.00000 0.03629 0.01952 = 0.02631 0.00125 -0.00896 -0.00388 O7 3 0.443463 0.877698 0.140999 11.00000 0.04211 0.02460 = 0.03013 0.00217 -0.01288 -0.00333 O8 3 0.560992 1.189214 0.062005 11.00000 0.08813 0.04344 = 0.05271 0.01642 -0.02084 -0.01771 O9 3 0.530294 0.507476 0.144588 11.00000 0.04266 0.03354 = 0.03977 -0.00312 -0.01352 0.00233 O10 3 0.300971 0.585143 0.230281 11.00000 0.05293 0.03728 = 0.04629 -0.00842 -0.00146 -0.01611 AFIX 3 H1 2 0.304421 0.635993 0.240321 11.00000 -1.50000 AFIX 0 O11 3 0.361628 0.490539 0.135173 11.00000 0.05172 0.03405 = 0.03006 -0.00758 -0.01685 -0.00805 O12 3 0.424420 0.663267 0.142080 11.00000 0.04599 0.02573 = 0.01736 -0.00268 -0.01132 -0.00458 O13 3 0.500220 0.859599 0.365127 11.00000 0.04576 0.04415 = 0.02960 -0.01023 -0.00127 -0.00253 O14 3 0.668602 0.804446 0.358149 11.00000 0.04765 0.03895 = 0.03002 -0.00160 -0.01700 -0.00815 O15 3 0.696974 0.799367 0.240236 11.00000 0.03731 0.06389 = 0.04675 -0.01666 -0.00712 -0.00864 AFIX 3 H2 2 0.679094 0.782677 0.210176 11.00000 -1.50000 AFIX 0 O16 3 0.968591 0.120028 0.245779 11.00000 0.04113 0.03160 = 0.04068 -0.00978 0.00147 0.00398 O17 3 0.911367 0.205950 0.339017 11.00000 0.05273 0.03244 = 0.03282 -0.00516 0.00078 0.00782 O18 3 0.853508 0.202576 0.456785 11.00000 0.05763 0.03648 = 0.03922 -0.01006 -0.00773 0.00906 O19 3 0.914570 -0.140573 0.474467 11.00000 0.09418 0.03693 = 0.06615 0.00607 -0.01049 -0.00169 O20 3 1.099865 0.102045 0.087078 11.00000 0.05162 0.04539 = 0.04190 -0.01426 0.00495 0.00207 O21 3 1.036371 0.218178 0.155801 11.00000 0.05218 0.03912 = 0.03068 -0.00491 0.00057 -0.00271 O22 3 0.996514 0.390383 0.169774 11.00000 0.05976 0.03916 = 0.03651 -0.00415 -0.00448 0.00103 O23 3 1.163322 0.463311 -0.053982 11.00000 0.07162 0.07417 = 0.05555 0.01335 -0.00277 -0.00638 O24 3 0.977060 0.317170 0.407235 11.00000 0.05132 0.07267 = 0.05532 -0.02225 -0.01981 0.00718 AFIX 3 H3 2 1.011090 0.312360 0.374085 11.00000 -1.50000 AFIX 0 O25 3 0.741787 0.269939 0.382139 11.00000 0.04536 0.04256 = 0.05086 -0.00832 -0.01053 -0.00247 O26 3 0.806675 0.379792 0.443531 11.00000 0.04983 0.03648 = 0.03774 -0.01281 -0.00976 0.01048 O27 3 0.880558 0.365196 0.315377 11.00000 0.05139 0.03184 = 0.03821 -0.00904 -0.00722 0.00761 O28 3 0.919141 0.095056 0.139672 11.00000 0.06619 0.07841 = 0.05990 -0.03639 -0.00673 -0.00400 AFIX 3 H4 2 0.891381 0.139417 0.154232 11.00000 -1.50000 AFIX 0 O29 3 1.142329 0.079413 0.201365 11.00000 0.03952 0.05581 = 0.05820 -0.00557 -0.00063 -0.00328 O30 3 1.040186 -0.032349 0.167261 11.00000 0.06633 0.04145 = 0.07166 -0.01901 0.01720 -0.00166 C1 1 0.529218 0.650277 0.321606 11.00000 0.03217 0.02534 = 0.02177 -0.00027 -0.00227 0.00267 C2 1 0.490715 0.587032 0.293904 11.00000 0.03113 0.02946 = 0.01575 -0.00466 -0.00733 0.00242 C3 1 0.472093 0.506465 0.324123 11.00000 0.03539 0.02716 = 0.02007 -0.00396 -0.00810 -0.00178 C4 1 0.430779 0.442910 0.297275 11.00000 0.03757 0.03072 = 0.02812 -0.00301 -0.00353 0.00484 C5 1 0.402663 0.363207 0.333590 11.00000 0.04371 0.02572 = 0.03238 0.00515 -0.00860 -0.00208 C6 1 0.352746 0.306240 0.310261 11.00000 0.07347 0.04334 = 0.04691 0.00440 -0.01938 -0.01991 AFIX 43 H6 2 0.337804 0.318415 0.271821 11.00000 -1.20000 AFIX 0 C7 1 0.326091 0.232983 0.343908 11.00000 0.09426 0.05629 = 0.06279 0.00934 -0.02759 -0.03434 AFIX 43 H7 2 0.291115 0.195202 0.328682 11.00000 -1.20000 AFIX 0 C8 1 0.348490 0.212432 0.399195 11.00000 0.08637 0.04393 = 0.05521 0.01277 -0.01282 -0.02107 AFIX 43 H8 2 0.329784 0.160945 0.421598 11.00000 -1.20000 AFIX 0 C9 1 0.399175 0.268561 0.421780 11.00000 0.07159 0.04351 = 0.02963 0.00790 -0.01026 -0.00661 AFIX 43 H9 2 0.416392 0.254483 0.459378 11.00000 -1.20000 AFIX 0 C10 1 0.424407 0.344553 0.389635 11.00000 0.04987 0.02750 = 0.03362 -0.00010 -0.00544 -0.00067 C11 1 0.476831 0.404506 0.415023 11.00000 0.04153 0.03219 = 0.02104 0.00163 -0.00211 0.00246 C12 1 0.495365 0.487910 0.381275 11.00000 0.03286 0.02646 = 0.02600 -0.00828 -0.00486 0.00267 C13 1 0.534151 0.549457 0.406425 11.00000 0.05212 0.03385 = 0.02274 0.00143 -0.01117 0.00192 AFIX 43 H13 2 0.550564 0.536667 0.444388 11.00000 -1.20000 AFIX 0 C14 1 0.549688 0.630324 0.376955 11.00000 0.04191 0.03716 = 0.02308 -0.00347 -0.01250 -0.00227 AFIX 43 H14 2 0.574964 0.672280 0.395720 11.00000 -1.20000 AFIX 0 C15 1 0.608019 0.996485 0.241071 11.00000 0.04669 0.03037 = 0.02160 -0.00549 -0.00780 -0.00696 C16 1 0.552446 0.953432 0.209356 11.00000 0.03806 0.02746 = 0.01898 -0.00560 -0.00281 -0.00460 C17 1 0.525460 0.992490 0.158866 11.00000 0.03787 0.02225 = 0.01963 -0.00310 0.00066 -0.00136 C18 1 0.467025 0.952934 0.127293 11.00000 0.03388 0.02821 = 0.01940 0.00288 -0.00344 0.00235 C19 1 0.431348 1.001870 0.078413 11.00000 0.03264 0.03380 = 0.02653 -0.00428 -0.00447 0.00561 C20 1 0.368236 0.966182 0.053287 11.00000 0.04681 0.03633 = 0.03399 0.00560 -0.00695 0.00350 AFIX 43 H20 2 0.349006 0.910392 0.067266 11.00000 -1.20000 AFIX 0 C21 1 0.332962 1.012046 0.007548 11.00000 0.03812 0.05099 = 0.04125 0.00799 -0.00927 -0.00178 AFIX 43 H21 2 0.289590 0.987810 -0.009774 11.00000 -1.20000 AFIX 0 C22 1 0.361808 1.093954 -0.012686 11.00000 0.03809 0.05677 = 0.03680 0.01031 -0.00738 0.00842 AFIX 43 H22 2 0.337903 1.125138 -0.044024 11.00000 -1.20000 AFIX 0 C23 1 0.424098 1.130093 0.011962 11.00000 0.04661 0.04034 = 0.03460 0.01037 0.00198 0.00678 AFIX 43 H23 2 0.442842 1.186056 -0.001992 11.00000 -1.20000 AFIX 0 C24 1 0.459906 1.083890 0.057877 11.00000 0.04293 0.02893 = 0.02708 0.00219 -0.00208 0.00112 C25 1 0.528132 1.121958 0.084320 11.00000 0.05150 0.02916 = 0.03646 -0.00192 -0.00044 -0.00393 C26 1 0.554871 1.077295 0.138116 11.00000 0.04462 0.03077 = 0.03591 -0.00172 -0.00426 -0.00186 C27 1 0.609345 1.116082 0.167895 11.00000 0.06419 0.02336 = 0.04050 -0.00286 -0.00098 -0.01110 AFIX 43 H27 2 0.629723 1.171158 0.153044 11.00000 -1.20000 AFIX 0 C28 1 0.635966 1.076952 0.219661 11.00000 0.05763 0.03411 = 0.03804 -0.00021 -0.01302 -0.01021 AFIX 43 H28 2 0.672994 1.105752 0.239792 11.00000 -1.20000 AFIX 0 C29 1 0.623234 0.490348 0.128335 11.00000 0.05340 0.06396 = 0.05929 -0.00900 -0.01703 0.00318 AFIX 13 H29 2 0.645997 0.537840 0.098745 11.00000 -1.20000 AFIX 0 C30 1 0.666656 0.494166 0.180934 11.00000 0.06454 0.09667 = 0.06699 -0.00866 -0.03069 0.01808 AFIX 137 H30A 2 0.729992 0.482822 0.169306 11.00000 -1.50000 H30B 2 0.643242 0.450663 0.212001 11.00000 -1.50000 H30C 2 0.655379 0.551534 0.196192 11.00000 -1.50000 AFIX 0 C31 1 0.641417 0.408816 0.098058 11.00000 0.06546 0.13334 = 0.14379 -0.09399 -0.02305 0.02328 AFIX 137 H31A 2 0.704918 0.398381 0.086668 11.00000 -1.50000 H31B 2 0.614083 0.413231 0.062364 11.00000 -1.50000 H31C 2 0.617262 0.360973 0.125138 11.00000 -1.50000 AFIX 0 C32 1 0.226332 0.535085 0.252315 11.00000 0.05224 0.06112 = 0.04467 0.00275 -0.01048 -0.01052 AFIX 13 H32 2 0.244566 0.473222 0.246479 11.00000 -1.20000 AFIX 0 C33 1 0.155773 0.560095 0.216234 11.00000 0.07314 0.11261 = 0.08586 0.02200 -0.02877 -0.02427 AFIX 137 H33A 2 0.112584 0.515563 0.222800 11.00000 -1.50000 H33B 2 0.181721 0.565915 0.173931 11.00000 -1.50000 H33C 2 0.126844 0.615175 0.228362 11.00000 -1.50000 AFIX 0 C34 1 0.197582 0.543711 0.317908 11.00000 0.07703 0.12971 = 0.05961 0.00353 0.00382 -0.03062 AFIX 137 H34A 2 0.154756 0.500568 0.334005 11.00000 -1.50000 H34B 2 0.170685 0.601535 0.324464 11.00000 -1.50000 H34C 2 0.248555 0.534656 0.338033 11.00000 -1.50000 AFIX 0 C35 1 0.377820 0.423469 0.095044 11.00000 0.06008 0.04060 = 0.05103 -0.01528 -0.01327 -0.00781 AFIX 13 H35 2 0.432747 0.436059 0.066313 11.00000 -1.20000 AFIX 0 C36 1 0.393413 0.339699 0.128103 11.00000 0.13773 0.03038 = 0.07871 -0.02010 -0.01436 -0.00447 AFIX 137 H36A 2 0.406039 0.294222 0.100151 11.00000 -1.50000 H36B 2 0.341068 0.326391 0.157452 11.00000 -1.50000 H36C 2 0.443431 0.343154 0.148541 11.00000 -1.50000 AFIX 0 C37 1 0.305240 0.426341 0.060706 11.00000 0.08598 0.11798 = 0.09763 -0.06501 -0.04997 -0.00562 AFIX 137 H37A 2 0.318397 0.384287 0.030319 11.00000 -1.50000 H37B 2 0.298504 0.484239 0.041424 11.00000 -1.50000 H37C 2 0.250706 0.412400 0.087612 11.00000 -1.50000 AFIX 0 C38 1 0.413380 0.694542 0.082833 11.00000 0.05011 0.03017 = 0.02843 -0.00094 -0.01375 -0.00093 AFIX 13 H38 2 0.430593 0.755788 0.077084 11.00000 -1.20000 AFIX 0 C39 1 0.318819 0.694570 0.076477 11.00000 0.05964 0.07409 = 0.05162 0.00095 -0.03318 0.00980 AFIX 137 H39A 2 0.311003 0.723305 0.037933 11.00000 -1.50000 H39B 2 0.282694 0.725382 0.108554 11.00000 -1.50000 H39C 2 0.300942 0.635043 0.078790 11.00000 -1.50000 AFIX 0 C40 1 0.474466 0.644930 0.037677 11.00000 0.08330 0.03112 = 0.02207 0.00081 -0.01131 -0.00189 AFIX 137 H40A 2 0.472163 0.671766 -0.002283 11.00000 -1.50000 H40B 2 0.456694 0.585357 0.040069 11.00000 -1.50000 H40C 2 0.534426 0.645272 0.045759 11.00000 -1.50000 AFIX 0 C41 1 0.416400 0.889960 0.392269 11.00000 0.05596 0.07596 = 0.05875 -0.02419 -0.00617 0.00171 AFIX 13 H41 2 0.372348 0.852745 0.381327 11.00000 -1.20000 AFIX 0 C42 1 0.399684 0.978712 0.367097 11.00000 0.07884 0.08678 = 0.17596 -0.01849 -0.01312 0.02407 AFIX 137 H42A 2 0.341194 1.000480 0.385188 11.00000 -1.50000 H42B 2 0.402911 0.978369 0.323948 11.00000 -1.50000 H42C 2 0.443881 1.016038 0.375491 11.00000 -1.50000 AFIX 0 C43 1 0.410923 0.879329 0.457603 11.00000 0.10668 0.22342 = 0.07337 -0.04954 0.01627 0.00127 AFIX 137 H43A 2 0.349686 0.887702 0.476942 11.00000 -1.50000 H43B 2 0.446242 0.922017 0.470290 11.00000 -1.50000 H43C 2 0.433212 0.821220 0.468881 11.00000 -1.50000 AFIX 0 C44 1 0.680203 0.810857 0.417234 11.00000 0.07470 0.05642 = 0.05341 -0.00310 -0.02950 -0.01065 AFIX 13 H44 2 0.625485 0.791140 0.443494 11.00000 -1.20000 AFIX 0 C45 1 0.753591 0.749011 0.430553 11.00000 0.07180 0.07448 = 0.07484 0.00471 -0.04299 0.00991 AFIX 137 H45A 2 0.760126 0.751392 0.472219 11.00000 -1.50000 H45B 2 0.808283 0.764830 0.404527 11.00000 -1.50000 H45C 2 0.740282 0.690428 0.423610 11.00000 -1.50000 AFIX 0 C46 1 0.689889 0.901194 0.430065 11.00000 0.08141 0.07697 = 0.06814 -0.01905 -0.03712 -0.01169 AFIX 137 H46A 2 0.697672 0.902924 0.471539 11.00000 -1.50000 H46B 2 0.637212 0.936232 0.423588 11.00000 -1.50000 H46C 2 0.741181 0.924113 0.403546 11.00000 -1.50000 AFIX 0 C47 1 0.789197 0.809283 0.237315 11.00000 0.07370 0.09853 = 0.07372 0.00400 0.00218 0.00196 AFIX 13 H47 2 0.797432 0.841438 0.271883 11.00000 -1.20000 AFIX 0 C48 1 0.831130 0.722849 0.242925 11.00000 0.10558 0.12199 = 0.18064 0.07335 0.00017 0.00610 AFIX 137 H48A 2 0.891295 0.727318 0.249687 11.00000 -1.50000 H48B 2 0.832177 0.694018 0.206259 11.00000 -1.50000 H48C 2 0.797981 0.689364 0.276585 11.00000 -1.50000 AFIX 0 C49 1 0.820561 0.862338 0.181196 11.00000 0.10611 0.15797 = 0.15125 0.01442 0.00003 -0.02964 AFIX 137 H49A 2 0.878110 0.883660 0.182850 11.00000 -1.50000 H49B 2 0.778747 0.911280 0.176759 11.00000 -1.50000 H49C 2 0.825405 0.826887 0.147154 11.00000 -1.50000 AFIX 0 C50 1 0.950245 0.074013 0.298766 11.00000 0.03706 0.03607 = 0.04050 -0.00656 -0.00251 -0.00292 C51 1 0.920761 0.121240 0.349023 11.00000 0.03005 0.03033 = 0.03899 -0.00271 -0.00488 0.00188 C52 1 0.903355 0.078450 0.406093 11.00000 0.02834 0.03350 = 0.04421 -0.00209 -0.00595 0.00104 C53 1 0.873671 0.123575 0.458819 11.00000 0.03147 0.03165 = 0.04349 -0.00411 -0.00672 0.00181 C54 1 0.866073 0.077081 0.518046 11.00000 0.03475 0.04149 = 0.04208 -0.00016 -0.00976 0.00045 C55 1 0.842764 0.121640 0.568847 11.00000 0.04559 0.05144 = 0.04727 -0.00249 -0.00854 0.00228 AFIX 43 H55 2 0.829722 0.182033 0.565483 11.00000 -1.20000 AFIX 0 C56 1 0.838349 0.078818 0.624418 11.00000 0.06140 0.06533 = 0.04515 -0.00549 -0.00382 0.00735 AFIX 43 H56 2 0.824290 0.110262 0.659032 11.00000 -1.20000 AFIX 0 C57 1 0.854219 -0.009393 0.630056 11.00000 0.06074 0.07472 = 0.04987 0.01551 -0.00129 -0.00225 AFIX 43 H57 2 0.850765 -0.038538 0.668424 11.00000 -1.20000 AFIX 0 C58 1 0.875000 -0.054844 0.580065 11.00000 0.04869 0.04814 = 0.05291 0.00892 -0.00732 -0.00222 AFIX 43 H58 2 0.884661 -0.115667 0.584135 11.00000 -1.20000 AFIX 0 C59 1 0.882114 -0.012875 0.523371 11.00000 0.02980 0.03863 = 0.04574 0.00282 -0.00229 0.00080 C60 1 0.905035 -0.061556 0.470351 11.00000 0.03786 0.03653 = 0.05564 0.00803 -0.01445 -0.00021 C61 1 0.916019 -0.013726 0.411144 11.00000 0.03413 0.03059 = 0.04764 -0.00424 -0.00186 -0.00370 C62 1 0.941405 -0.057689 0.361000 11.00000 0.05728 0.03448 = 0.06064 -0.00394 -0.00623 -0.00473 AFIX 43 H62 2 0.948545 -0.118761 0.364714 11.00000 -1.20000 AFIX 0 C63 1 0.957094 -0.014607 0.304311 11.00000 0.06168 0.03611 = 0.04938 -0.01299 -0.00074 -0.00307 AFIX 43 H63 2 0.972368 -0.046382 0.269911 11.00000 -1.20000 AFIX 0 C64 1 1.107549 0.181940 0.063813 11.00000 0.03359 0.05083 = 0.03966 -0.01059 -0.00208 0.00407 C65 1 1.071198 0.249447 0.101247 11.00000 0.03073 0.03746 = 0.03409 -0.01067 -0.00358 0.00078 C66 1 1.074264 0.335321 0.080821 11.00000 0.03224 0.03757 = 0.03458 -0.00657 -0.01049 -0.00141 C67 1 1.035086 0.404057 0.117142 11.00000 0.03913 0.04101 = 0.03635 -0.00073 -0.01683 -0.00158 C68 1 1.041327 0.494130 0.093087 11.00000 0.04780 0.04083 = 0.04333 -0.00457 -0.01628 -0.00394 C69 1 1.001876 0.560241 0.127527 11.00000 0.06702 0.04132 = 0.05218 -0.00514 -0.01624 0.00009 AFIX 43 H69 2 0.970312 0.547246 0.166408 11.00000 -1.20000 AFIX 0 C70 1 1.008858 0.645087 0.104839 11.00000 0.07961 0.04298 = 0.06865 -0.00319 -0.01874 -0.00287 AFIX 43 H70 2 0.981489 0.690252 0.128155 11.00000 -1.20000 AFIX 0 C71 1 1.055066 0.664383 0.048876 11.00000 0.07271 0.05100 = 0.07813 0.00814 -0.02716 -0.01204 AFIX 43 H71 2 1.060549 0.722917 0.034262 11.00000 -1.20000 AFIX 0 C72 1 1.093581 0.599917 0.013648 11.00000 0.06272 0.05536 = 0.06306 0.00659 -0.01418 -0.00666 AFIX 43 H72 2 1.124540 0.613818 -0.025277 11.00000 -1.20000 AFIX 0 C73 1 1.086778 0.514771 0.035455 11.00000 0.03900 0.04651 = 0.05103 0.00507 -0.01598 -0.00398 C74 1 1.126080 0.444933 -0.003071 11.00000 0.03720 0.06329 = 0.04229 0.00364 -0.01142 -0.00456 C75 1 1.118511 0.354414 0.021743 11.00000 0.03747 0.04690 = 0.04220 -0.00265 -0.00982 -0.00271 C76 1 1.155304 0.290331 -0.013826 11.00000 0.03909 0.06491 = 0.03370 -0.00124 0.00065 -0.00269 AFIX 43 H76 2 1.185410 0.304943 -0.052882 11.00000 -1.20000 AFIX 0 C77 1 1.149009 0.204192 0.006672 11.00000 0.04926 0.05676 = 0.03853 -0.01517 -0.00327 0.00362 AFIX 43 H77 2 1.173403 0.160386 -0.018820 11.00000 -1.20000 AFIX 0 C78 1 1.016098 0.351555 0.450562 11.00000 0.09851 0.12801 = 0.08098 -0.01649 -0.02224 -0.01758 AFIX 13 H78 2 1.003869 0.414745 0.442414 11.00000 -1.20000 AFIX 0 C79 1 0.973891 0.338718 0.512358 11.00000 0.11054 0.15589 = 0.09944 -0.03977 -0.03646 0.00587 AFIX 137 H79A 2 1.000288 0.374886 0.536859 11.00000 -1.50000 H79B 2 0.981794 0.278024 0.526137 11.00000 -1.50000 H79C 2 0.911134 0.354589 0.515740 11.00000 -1.50000 AFIX 0 C80 1 1.112942 0.345362 0.437879 11.00000 0.07402 0.13645 = 0.09865 -0.01144 -0.03757 -0.02869 AFIX 137 H80A 2 1.135978 0.370489 0.469550 11.00000 -1.50000 H80B 2 1.133686 0.376804 0.399671 11.00000 -1.50000 H80C 2 1.133408 0.284684 0.436001 11.00000 -1.50000 AFIX 0 C81 1 0.664124 0.231244 0.375279 11.00000 0.07275 0.05961 = 0.06621 -0.00431 -0.01826 -0.00861 AFIX 13 H81 2 0.619061 0.244428 0.410812 11.00000 -1.20000 AFIX 0 C82 1 0.629846 0.272420 0.321868 11.00000 0.05380 0.06223 = 0.06113 -0.01290 -0.01348 0.00225 AFIX 137 H82A 2 0.576930 0.244330 0.317238 11.00000 -1.50000 H82B 2 0.674593 0.266070 0.286255 11.00000 -1.50000 H82C 2 0.615605 0.333777 0.327193 11.00000 -1.50000 AFIX 0 C83 1 0.677413 0.136864 0.376674 11.00000 0.09434 0.05930 = 0.10602 -0.01199 -0.05295 -0.01072 AFIX 137 H83A 2 0.621980 0.111317 0.374671 11.00000 -1.50000 H83B 2 0.697524 0.115456 0.413694 11.00000 -1.50000 H83C 2 0.721590 0.120939 0.342588 11.00000 -1.50000 AFIX 0 C84 1 0.726372 0.408185 0.479498 11.00000 0.04439 0.05451 = 0.05334 -0.01213 -0.00644 0.01221 AFIX 13 H84 2 0.678587 0.408078 0.455314 11.00000 -1.20000 AFIX 0 C85 1 0.733638 0.498293 0.494317 11.00000 0.09180 0.05259 = 0.09367 -0.04239 -0.00518 0.01782 AFIX 137 H85A 2 0.679801 0.517191 0.520353 11.00000 -1.50000 H85B 2 0.742123 0.536048 0.457622 11.00000 -1.50000 H85C 2 0.783778 0.501042 0.514746 11.00000 -1.50000 AFIX 0 C86 1 0.704998 0.346007 0.532374 11.00000 0.08889 0.08226 = 0.07469 -0.00318 0.01721 0.02722 AFIX 137 H86A 2 0.644962 0.358785 0.552608 11.00000 -1.50000 H86B 2 0.745995 0.351196 0.559823 11.00000 -1.50000 H86C 2 0.709996 0.287189 0.519432 11.00000 -1.50000 AFIX 0 C87 1 0.862688 0.455167 0.298476 11.00000 0.05841 0.03364 = 0.04211 0.00130 -0.00741 0.00807 AFIX 13 H87 2 0.881277 0.463604 0.254366 11.00000 -1.20000 AFIX 0 C88 1 0.918079 0.509777 0.326485 11.00000 0.06337 0.04783 = 0.11091 0.00035 -0.01876 0.00180 AFIX 137 H88A 2 0.912120 0.569780 0.310693 11.00000 -1.50000 H88B 2 0.979609 0.489005 0.317351 11.00000 -1.50000 H88C 2 0.898718 0.506245 0.369719 11.00000 -1.50000 AFIX 0 C89 1 0.766830 0.479781 0.312056 11.00000 0.06093 0.04821 = 0.06727 -0.00191 -0.02002 0.01024 AFIX 137 H89A 2 0.756483 0.539323 0.296609 11.00000 -1.50000 H89B 2 0.746978 0.474968 0.355237 11.00000 -1.50000 H89C 2 0.734231 0.441178 0.293218 11.00000 -1.50000 AFIX 0 C90 1 0.897533 0.092634 0.081068 11.00000 0.10489 0.11658 = 0.11388 -0.06466 -0.03591 0.00046 AFIX 13 H90 2 0.950569 0.116008 0.054793 11.00000 -1.20000 AFIX 0 C91 1 0.827193 0.150541 0.064573 11.00000 0.16173 0.14391 = 0.09497 -0.03063 -0.02934 0.01831 AFIX 137 H91A 2 0.820025 0.141654 0.023809 11.00000 -1.50000 H91B 2 0.841666 0.210327 0.066895 11.00000 -1.50000 H91C 2 0.772453 0.138692 0.091892 11.00000 -1.50000 AFIX 0 C92 1 0.901641 0.003143 0.065506 11.00000 0.27962 0.12166 = 0.19253 -0.04770 -0.13678 0.01957 AFIX 137 H92A 2 0.893781 0.001617 0.024031 11.00000 -1.50000 H92B 2 0.855075 -0.027915 0.091667 11.00000 -1.50000 H92C 2 0.958821 -0.024274 0.070385 11.00000 -1.50000 AFIX 0 C93 1 1.225967 0.098488 0.207653 11.00000 0.08426 0.07662 = 0.10440 0.01672 -0.02066 -0.00908 AFIX 13 H93 2 1.215463 0.130439 0.244664 11.00000 -1.20000 AFIX 0 C94 1 1.281520 0.023152 0.223219 11.00000 0.06147 0.08365 = 0.06832 0.00842 -0.01002 0.01879 AFIX 137 H94A 2 1.333445 0.042467 0.236365 11.00000 -1.50000 H94B 2 1.299847 -0.010348 0.188273 11.00000 -1.50000 H94C 2 1.248310 -0.012900 0.255397 11.00000 -1.50000 AFIX 0 C95 1 1.266001 0.162360 0.162092 11.00000 0.06167 0.08547 = 0.10707 0.01590 -0.01142 -0.00986 AFIX 137 H95A 2 1.324643 0.173348 0.169262 11.00000 -1.50000 H95B 2 1.229522 0.216108 0.163887 11.00000 -1.50000 H95C 2 1.270607 0.140329 0.122663 11.00000 -1.50000 AFIX 0 C96 1 1.099297 -0.103913 0.159040 11.00000 0.12056 0.06987 = 0.11843 -0.01260 0.01656 0.03239 AFIX 13 H96 2 1.152874 -0.078051 0.167362 11.00000 -1.20000 AFIX 0 C97 1 1.092234 -0.174254 0.204754 11.00000 0.11412 0.08128 = 0.08735 -0.00796 0.00131 0.03787 AFIX 137 H97A 2 1.144238 -0.213612 0.197500 11.00000 -1.50000 H97B 2 1.039677 -0.205497 0.203841 11.00000 -1.50000 H97C 2 1.088012 -0.151230 0.243841 11.00000 -1.50000 AFIX 0 C98 1 1.129077 -0.119991 0.097335 11.00000 0.20727 0.10562 = 0.10822 -0.03186 0.01160 0.07385 AFIX 137 H98A 2 1.185281 -0.153361 0.093277 11.00000 -1.50000 H98B 2 1.136507 -0.064984 0.073550 11.00000 -1.50000 H98C 2 1.085672 -0.152548 0.083263 11.00000 -1.50000 AFIX 0 HKLF 4 REM DW_B2_0246 in P-1 REM R1 = 0.0597 for 12918 Fo > 4sig(Fo) and 0.0995 for all 18923 data REM 1271 parameters refined using 824 restraints END WGHT 0.0510 12.1278 REM Highest difference peak 0.921, deepest hole -0.686, 1-sigma level 0.101 Q1 1 0.4804 0.7181 0.1714 11.00000 0.05 0.92 Q2 1 0.3645 0.5596 0.1919 11.00000 0.05 0.90 Q3 1 0.9551 0.3220 0.2704 11.00000 0.05 0.86 Q4 1 0.4336 0.7136 0.2157 11.00000 0.05 0.81 Q5 1 0.8189 0.7017 0.1963 11.00000 0.05 0.77 Q6 1 0.5208 0.7889 0.1839 11.00000 0.05 0.72 Q7 1 0.8560 0.8211 0.2592 11.00000 0.05 0.69 Q8 1 0.7785 0.7499 0.2540 11.00000 0.05 0.68 Q9 1 1.2372 0.0763 0.1712 11.00000 0.05 0.64 Q10 1 0.4604 0.8147 0.2290 11.00000 0.05 0.64 ; _shelx_res_checksum 77140 _shelx_hkl_file ; -1 0 0 7.50 0.29 -1 0 0 7.11 0.29 1 0 0 6.81 0.39 1 0 0 7.54 0.29 1 0 0 7.08 0.29 2 0 0 791.45 29.38 -3 0 0 27.38 1.07 3 0 0 24.94 1.35 3 0 0 27.30 1.06 -4 0 0 71.53 2.88 -4 0 0 82.96 2.86 4 0 0 74.63 3.29 4 0 0 70.99 2.88 -5 0 0 62.30 2.39 -5 0 0 62.98 2.45 5 0 0 60.32 2.97 -6 0 0 12.39 0.71 -6 0 0 13.41 0.62 6 0 0 10.91 1.42 -7 0 0 0.35 0.17 -7 0 0 0.37 0.24 -8 0 0 11.65 0.80 -8 0 0 9.57 0.62 8 0 0 10.87 1.70 -9 0 0 10.37 0.74 -9 0 0 11.86 1.83 -9 0 0 11.56 0.93 -9 0 0 11.85 1.22 9 0 0 10.05 2.10 -10 0 0 12.52 2.14 -10 0 0 16.53 1.46 -10 0 0 13.24 0.97 -10 0 0 14.49 1.36 -10 0 0 15.68 2.43 -11 0 0 10.13 1.12 -12 0 0 9.74 1.27 -12 0 0 11.42 2.08 -13 0 0 3.03 0.99 -13 0 0 0.64 1.67 -14 0 0 17.72 1.88 -14 0 0 15.63 2.46 -15 0 0 0.41 1.67 -15 0 0 2.94 0.96 -16 0 0 5.24 1.11 -16 0 0 8.61 1.99 -17 0 0 0.26 0.78 -17 0 0 1.99 1.54 -18 0 0 3.21 0.86 -18 0 0 3.80 1.27 -18 1 0 4.23 0.90 -18 1 0 4.74 1.28 -17 1 0 0.12 1.30 -17 1 0 0.33 0.83 -16 1 0 1.64 1.40 -16 1 0 0.46 0.86 -15 1 0 0.25 0.93 -15 1 0 -0.33 1.65 -14 1 0 0.69 1.50 -14 1 0 2.90 0.99 -13 1 0 0.20 1.61 -13 1 0 2.70 0.97 -12 1 0 4.51 1.01 -12 1 0 2.28 0.93 -12 1 0 4.35 1.74 -11 1 0 10.00 2.46 -11 1 0 10.67 1.44 -11 1 0 9.50 1.22 -10 1 0 0.96 1.04 -10 1 0 0.38 0.77 -10 1 0 3.98 1.40 9 -1 0 32.97 4.03 -9 1 0 33.35 2.81 -9 1 0 33.22 2.33 -9 1 0 37.51 2.10 8 -1 0 16.20 2.06 -8 1 0 15.40 0.88 -8 1 0 14.85 1.07 7 -1 0 222.26 9.55 -7 1 0 225.08 8.67 -7 1 0 233.03 8.57 6 -1 0 2.58 0.70 -6 1 0 1.96 0.39 -6 1 0 3.04 0.33 5 -1 0 132.98 5.62 -5 1 0 134.17 5.03 -5 1 0 130.53 5.08 4 -1 0 73.85 3.32 -4 1 0 75.25 2.89 -4 1 0 75.90 2.92 3 -1 0 5.70 0.67 -3 1 0 6.43 0.36 2 -1 0 38.00 1.74 -2 1 0 41.11 1.74 -2 1 0 39.83 1.54 1 -1 0 8.11 0.46 -1 1 0 8.62 0.37 -1 1 0 8.68 0.47 0 -1 0 3.75 0.24 0 1 0 4.45 0.19 0 1 0 4.38 0.23 0 1 0 4.22 0.19 -1 -1 0 94.15 3.59 1 1 0 105.03 3.69 1 1 0 92.20 3.59 -2 -1 0 72.25 2.70 2 1 0 69.43 2.70 2 1 0 76.97 2.82 -3 -1 0 27.14 1.06 3 1 0 28.06 1.17 -4 -1 0 105.22 4.01 -4 -1 0 106.85 3.98 4 1 0 108.41 4.44 4 1 0 107.32 4.11 -5 -1 0 22.63 0.95 -5 -1 0 23.11 0.91 5 1 0 22.53 1.05 5 1 0 23.24 1.52 -6 -1 0 30.86 1.19 -6 -1 0 30.08 1.23 6 1 0 29.93 1.33 6 1 0 27.92 1.94 -7 -1 0 115.12 4.40 -7 -1 0 117.70 4.44 7 1 0 119.96 5.45 7 1 0 116.01 4.51 -8 -1 0 0.23 0.21 -8 -1 0 0.03 0.16 8 1 0 0.67 1.25 -9 -1 0 17.20 0.72 -9 -1 0 16.83 2.37 -9 -1 0 18.73 1.58 -9 -1 0 17.80 0.74 9 1 0 16.69 2.33 -10 -1 0 14.36 2.25 -10 -1 0 15.55 1.52 -10 -1 0 15.84 2.25 -11 -1 0 1.43 1.45 -11 -1 0 2.03 0.91 -12 -1 0 15.44 2.57 -12 -1 0 15.70 1.67 -13 -1 0 8.66 2.01 -13 -1 0 4.18 1.02 -14 -1 0 13.24 1.84 -14 -1 0 16.36 2.95 -15 -1 0 -0.39 1.70 -15 -1 0 2.09 0.95 -16 -1 0 4.82 1.65 -16 -1 0 4.12 1.11 -17 -1 0 -0.62 1.20 -17 -1 0 -0.67 0.83 -18 -1 0 2.11 1.22 -18 -1 0 3.65 0.96 -17 2 0 1.38 1.31 -17 2 0 1.13 0.70 -16 2 0 -0.94 1.27 -16 2 0 0.15 0.80 -15 2 0 1.00 1.03 -15 2 0 0.87 1.69 -14 2 0 6.07 1.17 -14 2 0 7.43 1.92 -13 2 0 2.48 1.65 -13 2 0 0.91 0.89 -13 2 0 -0.06 0.88 -12 2 0 1.05 0.81 -12 2 0 0.26 1.49 -12 2 0 -0.20 0.94 -11 2 0 4.28 1.56 -11 2 0 2.68 1.59 -11 2 0 4.87 0.94 -10 2 0 7.68 1.71 -10 2 0 5.68 1.09 -10 2 0 6.97 1.00 9 -2 0 11.33 2.54 -9 2 0 12.26 1.39 -9 2 0 12.25 2.02 -9 2 0 9.72 1.31 8 -2 0 44.21 3.52 -8 2 0 44.21 2.49 -8 2 0 47.25 2.27 7 -2 0 31.89 2.66 -7 2 0 33.04 1.50 -7 2 0 32.73 1.64 6 -2 0 11.44 1.52 -6 2 0 14.19 0.85 -6 2 0 12.85 0.74 5 -2 0 20.49 1.45 -5 2 0 21.97 1.03 -5 2 0 19.77 0.97 4 -2 0 1.73 0.52 -4 2 0 1.63 0.17 -4 2 0 1.85 0.20 -4 2 0 1.37 0.22 -4 2 0 2.02 0.30 3 -2 0 58.40 2.72 -3 2 0 64.51 2.42 -3 2 0 60.27 2.41 -3 2 0 62.77 2.72 2 -2 0 5.57 0.57 -2 2 0 6.18 0.36 -2 2 0 5.94 0.36 -2 2 0 6.31 0.57 1 -2 0 21.42 1.04 -1 2 0 21.87 0.91 -1 2 0 22.02 1.03 -1 2 0 23.13 0.92 0 -2 0 53.94 2.29 0 2 0 58.64 2.27 0 2 0 58.11 2.20 0 2 0 60.77 2.21 1 2 0 59.18 2.40 1 2 0 60.27 2.25 2 2 0 7.49 0.31 2 2 0 7.67 0.52 3 2 0 20.28 1.01 4 2 0 59.31 2.46 5 2 0 1.61 0.53 5 2 0 1.38 0.32 6 2 0 107.63 4.32 6 2 0 108.95 4.80 7 2 0 1.79 0.93 7 2 0 2.61 0.47 8 2 0 2.32 0.54 8 2 0 4.30 1.36 -9 -2 0 16.16 2.11 -9 -2 0 11.39 1.49 9 2 0 11.48 2.20 -10 -2 0 -0.41 1.27 -10 -2 0 0.71 1.31 -10 -2 0 0.70 0.86 10 2 0 2.65 3.35 -11 -2 0 5.58 1.21 -11 -2 0 6.83 2.40 -11 -2 0 3.67 1.28 -12 -2 0 3.50 1.04 -12 -2 0 4.18 1.44 -12 -2 0 4.86 1.69 -13 -2 0 0.02 0.90 -13 -2 0 0.36 1.55 -13 -2 0 1.16 1.52 -14 -2 0 34.17 3.46 -14 -2 0 31.87 2.36 -15 -2 0 1.33 1.68 -15 -2 0 0.66 0.94 -16 -2 0 5.21 1.09 -16 -2 0 6.89 1.74 -17 -2 0 0.70 0.91 -17 -2 0 0.09 1.28 -18 -2 0 4.85 1.25 -18 -2 0 4.86 1.36 -17 3 0 0.30 1.20 -17 3 0 0.57 0.64 -16 3 0 3.37 0.91 -16 3 0 4.36 1.60 -15 3 0 2.32 1.52 -14 3 0 20.10 2.93 -14 3 0 21.29 1.88 -14 3 0 22.34 2.03 -13 3 0 1.45 1.00 -13 3 0 1.14 1.59 -13 3 0 1.05 0.87 -12 3 0 50.36 2.86 -12 3 0 49.94 3.67 -12 3 0 48.48 2.78 -11 3 0 12.19 1.48 -11 3 0 12.84 2.08 -11 3 0 8.92 1.29 -10 3 0 16.68 1.84 -10 3 0 18.43 2.56 -10 3 0 17.48 1.60 9 -3 0 11.69 2.98 -9 3 0 13.77 1.65 -9 3 0 13.54 1.43 -9 3 0 14.84 2.31 8 -3 0 4.10 1.87 -8 3 0 6.47 0.99 -8 3 0 4.40 0.78 -8 3 0 7.61 1.85 -8 3 0 5.61 1.03 7 -3 0 128.14 6.31 -7 3 0 137.13 5.37 6 -3 0 4.74 0.96 -6 3 0 3.01 0.47 5 -3 0 140.77 6.12 -5 3 0 145.03 5.52 -5 3 0 139.58 5.48 -5 3 0 143.05 5.34 4 -3 0 4.74 0.76 -4 3 0 6.00 0.48 -4 3 0 5.56 0.43 -4 3 0 4.72 0.74 -4 3 0 5.95 0.45 3 -3 0 41.37 2.12 -3 3 0 42.68 1.79 -3 3 0 47.29 2.13 -3 3 0 44.31 1.84 -3 3 0 42.91 1.80 2 -3 0 73.19 3.18 -2 3 0 78.52 2.95 -2 3 0 72.88 2.93 -2 3 0 77.50 3.17 1 -3 0 77.81 3.30 -1 3 0 81.55 3.12 -1 3 0 80.06 3.26 -1 3 0 85.45 3.13 0 -3 0 1.14 0.27 0 3 0 1.62 0.25 0 3 0 1.39 0.19 0 3 0 1.55 0.20 1 3 0 131.89 5.10 1 3 0 137.17 5.33 1 3 0 134.22 5.22 1 3 0 141.55 5.10 2 3 0 29.25 1.18 2 3 0 32.05 1.19 2 3 0 30.02 1.45 3 3 0 1.10 0.30 3 3 0 1.42 0.13 3 3 0 1.44 0.11 4 3 0 1.79 0.39 5 3 0 56.02 2.44 5 3 0 52.74 2.62 6 3 0 2.16 0.73 6 3 0 1.98 0.50 7 3 0 90.94 4.42 7 3 0 92.79 3.92 8 3 0 1.54 0.70 8 3 0 0.06 1.25 -9 -3 0 53.91 3.63 -9 -3 0 60.08 2.96 -9 -3 0 56.57 2.93 9 3 0 55.74 4.29 9 3 0 48.73 3.59 -10 -3 0 1.05 1.08 -10 -3 0 0.18 0.89 -10 -3 0 1.57 1.43 10 3 0 6.94 3.63 -11 -3 0 7.43 1.78 -11 -3 0 6.59 1.35 -12 -3 0 3.02 1.03 -12 -3 0 1.76 1.66 -12 -3 0 1.14 1.27 -13 -3 0 4.06 1.38 -13 -3 0 4.68 1.78 -13 -3 0 6.62 1.13 -14 -3 0 3.51 1.81 -14 -3 0 6.57 1.24 -14 -3 0 1.01 1.53 -15 -3 0 -0.49 1.42 -15 -3 0 0.42 1.64 -16 -3 0 3.74 1.04 -16 -3 0 4.49 1.83 -17 -3 0 -0.45 1.32 -17 -3 0 -1.36 0.95 -18 -3 0 4.80 1.18 -18 -3 0 4.90 1.28 -17 4 0 1.65 0.79 -17 4 0 3.01 1.24 -16 4 0 -0.97 1.31 -16 4 0 3.39 1.01 -15 4 0 -1.25 1.44 -15 4 0 1.17 0.89 -14 4 0 2.61 0.99 -14 4 0 3.04 1.02 -14 4 0 2.56 1.73 -13 4 0 1.25 0.87 -13 4 0 3.09 1.67 -13 4 0 -0.59 1.03 -12 4 0 1.39 1.54 -12 4 0 3.35 0.97 -12 4 0 1.94 1.18 -11 4 0 -1.40 0.98 -11 4 0 0.91 1.57 -11 4 0 0.10 0.76 -10 4 0 31.46 2.82 -10 4 0 40.88 3.12 -10 4 0 31.90 2.36 -9 4 0 18.73 1.71 -9 4 0 17.94 2.67 -9 4 0 18.97 1.65 8 -4 0 45.91 4.52 -8 4 0 54.05 2.73 -8 4 0 54.16 2.75 -8 4 0 52.16 2.75 7 -4 0 81.92 4.85 -7 4 0 89.65 3.75 6 -4 0 1.06 1.07 -6 4 0 0.08 0.38 -6 4 0 0.40 0.35 5 -4 0 4.08 0.99 -5 4 0 6.66 0.64 -5 4 0 4.64 0.52 -5 4 0 5.46 0.56 4 -4 0 3.49 0.75 -4 4 0 3.47 0.46 -4 4 0 3.16 0.51 -4 4 0 3.91 0.45 3 -4 0 6.60 0.89 -3 4 0 7.28 0.51 -3 4 0 6.31 0.59 -3 4 0 6.19 0.85 -3 4 0 6.08 0.49 2 -4 0 2.43 0.50 -2 4 0 2.44 0.46 -2 4 0 2.38 0.33 -2 4 0 2.95 0.34 -2 4 0 2.21 0.40 1 -4 0 21.83 1.25 -1 4 0 22.82 1.00 -1 4 0 21.85 1.15 -1 4 0 22.32 1.21 -1 4 0 22.32 1.01 0 -4 0 102.12 4.28 0 4 0 105.79 4.34 0 4 0 108.48 4.20 0 4 0 109.40 4.09 0 4 0 109.38 4.10 1 4 0 9.45 0.48 1 4 0 9.24 0.77 1 4 0 9.07 0.47 1 4 0 8.64 0.61 2 4 0 14.45 0.64 2 4 0 14.09 0.63 2 4 0 14.41 0.99 3 4 0 9.48 0.43 3 4 0 8.59 0.81 3 4 0 8.95 0.42 4 4 0 32.16 1.72 5 4 0 0.36 0.44 6 4 0 96.50 4.18 6 4 0 97.06 4.34 7 4 0 6.55 0.90 7 4 0 5.19 1.10 -8 -4 0 26.79 3.01 8 4 0 28.56 2.70 8 4 0 32.33 2.22 -9 -4 0 10.38 2.00 -9 -4 0 5.84 1.12 -9 -4 0 5.05 1.16 9 4 0 4.15 2.16 -10 -4 0 15.19 2.66 -10 -4 0 14.87 1.68 -10 -4 0 12.43 1.75 10 4 0 12.14 4.10 -11 -4 0 1.55 1.84 -11 -4 0 1.85 1.49 -12 -4 0 13.47 1.84 -12 -4 0 12.70 1.87 -12 -4 0 12.30 2.08 -13 -4 0 3.52 1.13 -13 -4 0 2.11 1.23 -13 -4 0 2.58 1.59 -14 -4 0 13.67 1.98 -14 -4 0 12.15 2.29 -15 -4 0 1.24 1.19 -15 -4 0 -1.18 2.08 -16 -4 0 2.26 1.12 -16 -4 0 0.47 1.48 -17 -4 0 0.33 1.22 -17 -4 0 0.10 1.11 -17 5 0 -1.43 1.08 -16 5 0 7.38 1.10 -16 5 0 5.33 1.33 -15 5 0 1.15 0.93 -15 5 0 2.16 0.88 -15 5 0 0.84 1.48 -14 5 0 16.47 1.97 -14 5 0 19.09 2.76 -14 5 0 21.66 1.98 -13 5 0 2.67 1.19 -13 5 0 3.21 1.72 -13 5 0 3.90 1.01 -12 5 0 17.48 1.83 -12 5 0 14.29 1.97 -12 5 0 17.75 2.71 -11 5 0 2.95 1.56 -11 5 0 2.22 1.10 -11 5 0 3.23 0.85 -10 5 0 46.48 2.56 -10 5 0 38.42 5.00 -10 5 0 47.91 2.70 -9 5 0 9.42 1.37 -9 5 0 8.08 1.23 -9 5 0 5.74 1.68 8 -5 0 9.13 2.83 -8 5 0 5.86 1.05 -8 5 0 4.36 0.95 7 -5 0 4.64 1.81 -7 5 0 7.56 0.99 -7 5 0 6.74 1.11 -7 5 0 7.37 1.05 5 -5 0 98.64 4.70 -5 5 0 92.28 3.90 -5 5 0 94.58 3.89 -5 5 0 97.30 3.96 4 -5 0 37.75 2.37 -4 5 0 45.30 2.39 -4 5 0 41.62 1.86 -4 5 0 40.10 1.85 -4 5 0 38.89 1.93 3 -5 0 5.42 0.84 -3 5 0 7.55 0.98 -3 5 0 5.62 0.55 -3 5 0 4.18 0.62 -3 5 0 6.05 0.54 2 -5 0 6.26 0.90 -2 5 0 8.50 0.92 -2 5 0 8.22 0.80 -2 5 0 7.11 0.57 -2 5 0 8.46 0.58 1 -5 0 156.67 6.38 -1 5 0 156.86 6.36 -1 5 0 167.06 6.08 -1 5 0 156.12 6.09 -1 5 0 158.37 6.24 0 5 0 153.93 5.80 0 5 0 154.03 5.82 0 5 0 151.40 6.13 0 5 0 149.84 5.92 1 5 0 64.16 2.82 1 5 0 58.10 2.43 1 5 0 61.07 2.55 1 5 0 62.39 2.43 2 5 0 58.42 2.48 2 5 0 57.15 2.29 2 5 0 58.79 2.29 2 5 0 58.24 2.71 3 5 0 15.69 0.70 3 5 0 14.78 1.23 3 5 0 15.29 0.70 4 5 0 0.78 0.13 4 5 0 0.78 0.15 4 5 0 0.65 0.52 5 5 0 17.15 1.44 6 5 0 1.72 0.78 6 5 0 3.13 0.90 7 5 0 48.72 2.91 7 5 0 47.27 2.86 -8 -5 0 1.82 1.01 -8 -5 0 2.40 1.82 8 5 0 0.52 1.25 8 5 0 1.34 1.45 -9 -5 0 15.27 1.62 -9 -5 0 12.08 2.70 -9 -5 0 14.35 1.57 -9 -5 0 11.20 2.02 9 5 0 12.54 2.58 -10 -5 0 19.50 1.74 -10 -5 0 12.88 1.97 -10 -5 0 15.75 2.66 -11 -5 0 10.42 1.34 -11 -5 0 8.60 1.32 -11 -5 0 5.98 1.68 -12 -5 0 0.66 1.70 -12 -5 0 0.26 1.05 -12 -5 0 1.26 1.08 -13 -5 0 24.56 2.18 -13 -5 0 25.03 2.31 -13 -5 0 22.91 3.12 -14 -5 0 4.34 1.18 -14 -5 0 8.16 2.02 -14 -5 0 6.28 1.41 -15 -5 0 11.33 1.53 -15 -5 0 11.93 2.21 -16 -5 0 1.99 1.54 -16 -5 0 2.47 1.21 -17 -5 0 -0.56 1.55 -17 -5 0 1.25 1.29 -16 6 0 0.68 1.34 -15 6 0 0.77 1.41 -15 6 0 0.40 0.83 -15 6 0 -1.87 0.88 -14 6 0 1.71 1.08 -14 6 0 3.10 1.53 -14 6 0 1.37 1.38 -13 6 0 3.86 1.59 -13 6 0 0.77 1.11 -13 6 0 0.65 0.91 -12 6 0 20.97 2.16 -12 6 0 16.94 2.74 -12 6 0 23.58 1.96 -11 6 0 5.51 1.72 -11 6 0 8.26 1.24 -11 6 0 8.70 1.35 -10 6 0 43.63 2.58 -10 6 0 47.68 3.44 -10 6 0 47.38 2.74 -9 6 0 10.87 1.69 -9 6 0 14.80 2.16 -8 6 0 57.74 3.05 -8 6 0 62.39 3.11 7 -6 0 61.74 4.92 -7 6 0 59.10 3.01 -7 6 0 62.23 3.16 -7 6 0 58.09 3.15 6 -6 0 -0.59 1.57 -6 6 0 0.82 0.91 -6 6 0 -0.44 0.61 -6 6 0 0.07 0.63 -6 6 0 0.21 0.63 5 -6 0 41.90 2.92 -5 6 0 38.42 2.05 -5 6 0 36.78 1.98 -5 6 0 40.60 1.99 4 -6 0 9.22 1.29 -4 6 0 9.30 0.86 -4 6 0 7.79 1.06 -4 6 0 8.20 1.18 -4 6 0 9.03 0.84 3 -6 0 14.82 1.59 -3 6 0 15.82 0.99 -3 6 0 15.17 0.95 -3 6 0 13.81 1.58 -3 6 0 13.15 1.24 2 -6 0 4.82 0.86 -2 6 0 3.84 0.68 -2 6 0 5.53 0.56 -2 6 0 4.80 0.74 -2 6 0 4.89 0.58 1 -6 0 15.63 1.25 -1 6 0 13.20 1.23 -1 6 0 14.70 0.87 -1 6 0 13.60 1.06 -1 6 0 15.03 0.84 0 6 0 74.22 3.13 0 6 0 73.28 3.44 0 6 0 74.92 3.02 0 6 0 75.21 2.99 1 6 0 25.90 1.68 1 6 0 26.12 1.32 1 6 0 24.41 1.16 1 6 0 25.12 1.18 2 6 0 66.00 3.21 2 6 0 65.23 2.62 2 6 0 66.04 2.78 3 6 0 2.84 0.35 3 6 0 2.19 0.71 3 6 0 1.54 0.50 3 6 0 2.23 0.33 4 6 0 103.04 3.95 4 6 0 101.42 3.94 4 6 0 105.52 4.71 5 6 0 1.98 0.91 6 6 0 116.85 5.38 6 6 0 115.63 5.10 -7 -6 0 1.08 2.97 -7 -6 0 3.50 1.01 7 6 0 4.45 1.29 7 6 0 3.67 1.45 -8 -6 0 31.83 3.48 -8 -6 0 34.33 2.11 -8 -6 0 27.15 3.41 8 6 0 35.37 3.50 8 6 0 32.90 3.52 -9 -6 0 2.40 1.74 -9 -6 0 -0.86 2.16 -9 -6 0 1.51 0.87 -9 -6 0 4.94 1.36 -10 -6 0 -2.41 3.09 -10 -6 0 0.88 1.25 -10 -6 0 0.12 2.07 -11 -6 0 6.25 1.39 -11 -6 0 4.38 1.83 -11 -6 0 4.44 1.02 -11 -6 0 -0.72 2.90 -12 -6 0 17.33 2.29 -12 -6 0 20.05 1.92 -12 -6 0 21.95 3.12 -13 -6 0 2.95 1.18 -13 -6 0 1.51 1.26 -13 -6 0 1.11 1.73 -14 -6 0 4.57 1.57 -14 -6 0 5.33 1.99 -14 -6 0 3.64 2.23 -15 -6 0 -1.04 1.30 -15 -6 0 -1.04 1.42 -15 -6 0 3.47 1.58 -16 -6 0 1.62 1.49 -16 -6 0 -0.09 1.40 -17 -6 0 0.73 1.40 -16 7 0 1.53 1.69 -15 7 0 1.91 0.88 -15 7 0 1.98 1.28 -14 7 0 7.60 1.21 -14 7 0 14.45 2.41 -14 7 0 12.29 1.70 -13 7 0 -0.98 1.01 -13 7 0 -1.01 1.51 -13 7 0 0.35 0.96 -12 7 0 2.98 1.02 -12 7 0 2.96 1.19 -12 7 0 3.39 1.60 -11 7 0 7.07 1.77 -11 7 0 7.91 1.25 -11 7 0 8.71 1.43 -10 7 0 11.36 1.94 -10 7 0 16.12 1.87 -10 7 0 14.20 1.75 -9 7 0 7.28 1.22 -9 7 0 6.34 1.15 -8 7 0 21.37 1.95 -8 7 0 18.77 1.76 7 -7 0 38.44 5.45 7 -7 0 42.11 3.82 -7 7 0 42.95 2.69 -7 7 0 43.83 2.48 6 -7 0 32.08 3.86 -6 7 0 33.32 2.50 -6 7 0 27.78 2.02 -6 7 0 27.67 2.16 5 -7 0 68.88 4.32 -5 7 0 70.35 3.11 -5 7 0 62.82 3.09 -5 7 0 61.28 3.25 -5 7 0 62.69 3.25 -4 7 0 0.29 0.81 -4 7 0 1.09 0.57 -4 7 0 0.98 0.54 3 -7 0 18.64 2.02 -3 7 0 14.97 1.63 -3 7 0 16.68 1.14 -3 7 0 17.19 1.81 -3 7 0 15.46 1.19 2 -7 0 -0.43 0.78 -2 7 0 0.96 0.72 -2 7 0 1.00 0.51 -2 7 0 1.00 0.39 -2 7 0 1.06 0.74 1 -7 0 54.20 2.77 -1 7 0 47.65 2.31 -1 7 0 52.03 2.84 -1 7 0 53.98 2.31 -1 7 0 55.63 2.57 0 7 0 3.95 0.90 0 7 0 4.73 0.65 0 7 0 5.41 0.65 0 7 0 4.78 0.58 1 7 0 18.16 0.99 1 7 0 18.97 1.16 1 7 0 16.74 1.00 2 7 0 0.99 0.28 2 7 0 1.66 0.35 2 7 0 1.29 0.46 2 7 0 -0.01 0.80 3 7 0 18.95 1.00 3 7 0 19.76 1.00 3 7 0 20.05 1.93 3 7 0 19.68 1.30 4 7 0 1.54 0.70 4 7 0 2.08 0.31 4 7 0 1.86 0.31 4 7 0 2.52 1.04 -5 -7 0 13.65 1.93 5 7 0 11.67 1.63 5 7 0 15.34 1.88 -6 -7 0 3.70 1.54 -6 -7 0 6.20 1.03 6 7 0 4.71 1.54 6 7 0 6.02 1.15 -7 -7 0 2.27 2.44 -7 -7 0 1.95 0.87 -7 -7 0 3.71 1.56 7 7 0 -2.53 1.75 7 7 0 0.51 1.46 -8 -7 0 6.88 1.10 -8 -7 0 10.54 2.44 -8 -7 0 5.07 1.74 8 7 0 2.11 2.70 -9 -7 0 25.62 3.23 -9 -7 0 30.12 3.57 -9 -7 0 27.22 1.88 -10 -7 0 6.88 2.08 -10 -7 0 6.79 1.64 -10 -7 0 6.75 1.94 -10 -7 0 7.48 1.10 -11 -7 0 17.68 2.56 -12 -7 0 6.98 1.18 -12 -7 0 8.16 1.97 -13 -7 0 33.44 2.30 -13 -7 0 29.58 3.40 -14 -7 0 -0.03 1.52 -14 -7 0 8.50 1.37 -15 -7 0 0.92 1.40 -15 -7 0 3.66 1.59 -16 -7 0 1.35 1.51 -15 8 0 12.70 2.17 -15 8 0 10.71 1.45 -14 8 0 -0.25 0.88 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1 8 0 56.72 2.50 2 8 0 143.60 5.57 2 8 0 144.39 6.49 2 8 0 136.89 5.49 2 8 0 136.07 5.53 -3 -8 0 36.04 3.19 3 8 0 35.43 1.72 3 8 0 37.12 1.71 3 8 0 35.95 2.84 3 8 0 37.16 1.90 -4 -8 0 183.21 8.00 -4 -8 0 179.44 7.56 4 8 0 202.70 7.25 4 8 0 198.03 7.48 4 8 0 173.27 7.21 4 8 0 196.88 8.47 -5 -8 0 6.11 1.07 -5 -8 0 8.82 1.52 5 8 0 5.91 1.03 5 8 0 7.28 0.61 5 8 0 8.58 1.87 5 8 0 6.61 0.60 5 8 0 8.35 1.95 -6 -8 0 72.73 3.89 -6 -8 0 74.24 3.36 6 8 0 62.09 4.87 -7 -8 0 -0.39 2.35 -7 -8 0 2.39 0.93 -7 -8 0 3.36 1.48 7 8 0 3.09 2.92 -8 -8 0 31.72 2.06 -8 -8 0 32.19 3.93 -8 -8 0 25.73 2.74 -9 -8 0 -0.56 2.72 -9 -8 0 3.00 1.00 -9 -8 0 1.62 1.62 -10 -8 0 1.86 0.96 -10 -8 0 -0.98 1.99 -10 -8 0 -1.57 1.68 -11 -8 0 3.83 1.99 -11 -8 0 5.24 1.92 -11 -8 0 3.38 1.07 -12 -8 0 -1.26 2.39 -12 -8 0 4.16 1.12 -12 -8 0 4.80 1.90 -13 -8 0 -0.47 1.74 -13 -8 0 0.91 1.03 -14 -8 0 15.34 1.97 -14 -8 0 12.22 2.13 -15 -8 0 -1.66 1.54 -15 -8 0 1.97 1.30 -16 -8 0 5.41 1.56 -15 9 0 0.31 0.74 -14 9 0 18.23 2.10 -14 9 0 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-5 -25 34.64 2.19 -1 5 25 34.74 2.21 0 -5 -25 4.11 0.91 0 5 25 4.31 1.19 -1 -5 -25 17.83 1.73 -1 -5 -25 14.71 1.93 1 5 25 13.46 1.66 -2 -5 -25 3.12 1.43 -2 -5 -25 4.22 0.92 -3 -5 -25 3.31 0.95 -3 -5 -25 3.47 1.38 -4 -5 -25 1.02 0.76 -4 -5 -25 -2.33 1.31 -5 -5 -25 11.64 1.48 -5 -5 -25 11.24 1.40 -6 -5 -25 -0.71 1.16 -6 -5 -25 0.39 0.62 -7 -5 -25 9.93 1.40 -7 -5 -25 12.56 1.19 -8 -5 -25 -0.50 1.47 -8 -5 -25 0.33 0.58 -9 -5 -25 4.53 1.08 2 -6 -25 -0.69 0.90 -2 6 25 3.58 0.99 1 -6 -25 0.55 0.77 1 -6 -25 -0.33 1.40 -1 6 25 1.37 1.06 0 -6 -25 3.02 1.67 0 -6 -25 2.83 0.81 0 6 25 3.77 1.56 -1 -6 -25 -0.59 1.17 -1 -6 -25 1.53 0.78 1 6 25 1.90 1.62 -2 -6 -25 1.02 1.16 -2 -6 -25 0.86 0.69 -3 -6 -25 1.73 1.10 -3 -6 -25 3.37 0.86 -4 -6 -25 15.26 1.74 -5 -6 -25 2.61 0.68 -5 -6 -25 3.87 1.08 -6 -6 -25 37.16 2.01 -6 -6 -25 39.90 2.44 -7 -6 -25 1.00 0.99 -7 -6 -25 1.13 0.58 -8 -6 -25 11.03 1.68 -8 -6 -25 11.56 1.92 1 -7 -25 14.26 1.62 1 -7 -25 19.35 1.58 -1 7 25 13.97 1.93 0 -7 -25 0.68 1.33 0 -7 -25 2.27 0.85 0 7 25 3.52 1.39 -1 -7 -25 3.82 1.04 -1 -7 -25 3.90 0.81 -2 -7 -25 4.69 0.87 -2 -7 -25 4.05 1.04 -3 -7 -25 1.50 0.73 -3 -7 -25 -1.49 0.89 -4 -7 -25 9.79 1.58 -4 -7 -25 12.51 1.29 -5 -7 -25 0.84 0.88 -5 -7 -25 0.93 0.62 -6 -7 -25 1.89 0.61 -6 -7 -25 3.03 0.90 -7 -7 -25 0.64 0.87 -7 -7 -25 -0.97 0.91 -1 -8 -25 1.32 0.66 -1 -8 -25 -0.08 1.02 -2 -8 -25 4.96 0.79 -2 -8 -25 3.45 1.00 -3 -8 -25 -0.81 0.82 -3 -8 -25 1.87 0.62 -4 -8 -25 10.92 1.38 -4 -8 -25 6.80 1.02 -5 -8 -25 0.74 0.75 -5 -8 -25 1.09 0.52 -6 -8 -25 19.38 1.46 -6 -8 -25 17.01 1.54 -2 4 -26 1.89 1.55 2 -4 26 1.19 0.89 -3 4 -26 1.05 1.68 3 -4 26 2.51 1.10 -4 4 -26 16.86 2.54 4 -4 26 11.55 1.76 0 3 -26 1.39 2.15 0 -3 26 0.75 0.69 -1 3 -26 5.43 1.68 1 -3 26 7.61 1.03 -2 3 -26 2.85 1.50 2 -3 26 1.98 0.96 -3 3 -26 5.94 1.36 3 -3 26 4.24 1.02 -4 3 -26 1.11 1.11 4 -3 26 5.47 1.65 -5 3 -26 9.36 1.35 -6 3 -26 0.86 0.81 1 2 -26 5.73 2.15 0 2 -26 7.44 1.67 0 -2 26 5.22 0.94 -1 2 -26 1.03 1.40 1 -2 26 0.04 0.81 -2 2 -26 4.09 1.20 2 -2 26 2.06 1.01 -3 2 -26 -0.03 1.01 3 -2 26 -0.42 1.12 -4 2 -26 1.92 1.13 -5 2 -26 0.50 1.01 5 -2 26 -0.72 1.59 -6 2 -26 4.87 0.91 1 1 -26 8.21 1.76 -1 -1 26 14.11 1.32 0 1 -26 0.18 1.64 0 -1 26 0.39 0.75 -1 1 -26 6.99 1.50 1 -1 26 5.05 1.01 -2 1 -26 1.97 1.10 2 -1 26 0.87 0.89 -3 1 -26 5.73 1.09 3 -1 26 3.07 1.04 -4 1 -26 3.76 1.10 4 -1 26 6.45 2.55 -5 1 -26 25.55 2.07 5 -1 26 30.45 3.08 -6 1 -26 2.58 0.85 -7 1 -26 4.97 0.90 2 0 -26 4.39 1.86 -2 0 26 2.51 0.65 1 0 -26 -1.93 1.50 -1 0 26 1.21 0.68 0 0 -26 8.57 1.51 0 0 26 3.71 0.85 -1 0 -26 1.94 1.19 1 0 26 1.91 0.89 -2 0 -26 2.72 1.13 2 0 26 0.46 1.01 -3 0 -26 3.30 1.13 3 0 26 0.93 1.18 -4 0 -26 0.84 0.88 4 0 26 0.72 1.86 -5 0 -26 1.82 0.82 -6 0 -26 10.25 1.41 -7 0 -26 0.97 0.68 -8 0 -26 13.51 1.25 2 -1 -26 3.34 1.62 1 -1 -26 30.76 3.14 -1 1 26 24.78 1.80 0 -1 -26 2.66 1.18 0 1 26 0.57 0.80 -1 -1 -26 26.55 2.11 1 1 26 17.83 1.87 -2 -1 -26 2.10 1.06 2 1 26 1.89 1.05 -3 -1 -26 13.70 1.65 3 1 26 8.41 1.42 -4 -1 -26 2.00 0.89 4 1 26 -0.25 1.93 -5 -1 -26 4.24 0.85 -6 -1 -26 0.75 0.68 -7 -1 -26 1.51 0.68 -8 -1 -26 -0.01 0.57 2 -2 -26 1.09 1.45 -2 2 26 3.17 0.77 1 -2 -26 2.47 1.25 -1 2 26 2.15 0.79 0 -2 -26 1.59 1.18 0 2 26 1.69 0.94 -1 -2 -26 -0.57 0.97 1 2 26 -1.61 1.09 -2 -2 -26 0.17 0.99 2 2 26 0.46 1.17 -3 -2 -26 0.74 0.85 -4 -2 -26 1.55 0.84 -5 -2 -26 0.94 0.74 -6 -2 -26 3.64 0.76 -7 -2 -26 1.30 0.58 -8 -2 -26 4.79 0.68 2 -3 -26 7.33 1.38 -2 3 26 3.53 0.70 1 -3 -26 8.04 1.25 -1 3 26 4.34 0.81 0 -3 -26 3.05 1.09 0 3 26 1.50 0.86 -1 -3 -26 4.78 1.00 1 3 26 3.55 1.03 -2 -3 -26 1.10 0.86 2 3 26 1.05 1.60 -3 -3 -26 2.56 0.90 -4 -3 -26 0.41 0.77 -5 -3 -26 5.36 0.88 -6 -3 -26 0.45 0.60 -7 -3 -26 3.00 0.62 -8 -3 -26 0.62 0.57 1 -4 -26 2.54 0.91 -1 4 26 1.38 0.85 0 4 26 4.90 1.18 -1 -4 -26 2.34 0.95 1 4 26 1.64 1.53 -2 -4 -26 1.89 0.93 2 4 26 -2.16 1.41 -3 -4 -26 1.45 0.75 -4 -4 -26 2.48 0.73 -5 -4 -26 1.18 0.71 -6 -4 -26 10.68 1.19 -7 -4 -26 1.30 0.55 0 -5 -26 6.53 1.00 0 5 26 3.70 1.11 -1 -5 -26 9.29 1.42 1 5 26 6.21 1.48 -2 -5 -26 0.70 0.73 -3 -5 -26 3.91 0.80 -4 -5 -26 2.06 0.64 -6 -5 -26 2.14 0.61 -7 -5 -26 9.07 1.00 -7 -5 -26 7.73 2.82 -1 -6 -26 1.59 0.76 -2 -6 -26 -0.06 2.36 -3 -6 -26 1.16 0.64 -3 -6 -26 1.13 1.32 -4 -6 -26 1.06 0.63 -4 -6 -26 1.74 1.23 -5 -6 -26 4.01 1.29 -5 -6 -26 3.53 0.63 -6 -6 -26 4.62 1.23 -6 -6 -26 7.69 1.00 -3 1 -27 0.32 0.96 3 -1 27 0.94 1.07 -2 0 -27 12.62 1.82 2 0 27 11.17 1.57 -3 0 -27 1.00 0.92 3 0 27 0.64 1.09 -4 0 -27 5.22 0.89 4 0 27 5.38 1.43 -5 0 -27 0.81 0.76 -1 -1 -27 2.47 1.26 1 1 27 0.06 0.80 -2 -1 -27 1.19 0.87 2 1 27 -0.70 1.02 -3 -1 -27 2.83 0.92 3 1 27 -0.20 1.37 -4 -1 -27 0.90 0.66 -5 -1 -27 7.87 1.22 -1 -2 -27 2.87 1.02 1 2 27 0.20 0.92 -2 -2 -27 4.91 0.87 2 2 27 5.65 1.20 -3 -2 -27 0.39 0.78 3 2 27 0.56 1.37 -4 -2 -27 2.47 0.70 -5 -2 -27 3.51 0.74 -2 -3 -27 1.58 0.86 2 3 27 2.28 1.35 -3 -3 -27 0.99 0.70 -4 -3 -27 0.31 0.65 -5 -3 -27 10.96 1.14 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 86809 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Eu1 Eu 0.47508(3) 0.75580(2) 0.20315(2) 0.02541(11) Uani 1 1 d . . . . . Eu2 Eu 0.95663(3) 0.27509(3) 0.24238(2) 0.03912(13) Uani 1 1 d . . . . . Ti1 Ti 0.42629(8) 0.54582(7) 0.17635(5) 0.0310(3) Uani 1 1 d . . . . . Ti2 Ti 0.59147(8) 0.83714(7) 0.31058(5) 0.0293(3) Uani 1 1 d . . . . . Ti3 Ti 0.84394(8) 0.30148(8) 0.39117(6) 0.0367(3) Uani 1 1 d . . . . . Ti4 Ti 1.04567(9) 0.08096(8) 0.16899(6) 0.0431(3) Uani 1 1 d . . . . . Cl1 Cl 0.31374(12) 0.77361(12) 0.26743(9) 0.0506(5) Uani 1 1 d . . . . . Cl2 Cl 0.63235(12) 0.73911(11) 0.13162(7) 0.0405(4) Uani 1 1 d . . . . . Cl3 Cl 0.81375(14) 0.26360(15) 0.19485(10) 0.0658(6) Uani 1 1 d . . . . . Cl4 Cl 1.10482(14) 0.29928(18) 0.28270(11) 0.0750(7) Uani 1 1 d . . . . . O1 O 0.5417(3) 0.7267(2) 0.29019(18) 0.0278(10) Uani 1 1 d . U . . . O2 O 0.4720(3) 0.6104(2) 0.24075(17) 0.0273(10) Uani 1 1 d . U . . . O3 O 0.4162(3) 0.4506(3) 0.2456(2) 0.0431(13) Uani 1 1 d . U . . . O4 O 0.5024(4) 0.3844(3) 0.4620(2) 0.0506(14) Uani 1 1 d . U . . . O5 O 0.6295(3) 0.9533(3) 0.2890(2) 0.0394(12) Uani 1 1 d . U . . . O6 O 0.5310(3) 0.8762(2) 0.23521(18) 0.0270(10) Uani 1 1 d . U . . . O7 O 0.4435(3) 0.8777(3) 0.14100(19) 0.0316(10) Uani 1 1 d . U . . . O8 O 0.5610(4) 1.1892(3) 0.0620(2) 0.0608(16) Uani 1 1 d . U . . . O9 O 0.5303(3) 0.5075(3) 0.1446(2) 0.0380(11) Uani 1 1 d D U . . . O10 O 0.3010(3) 0.5851(3) 0.2303(2) 0.0455(13) Uani 1 1 d D U . . . H1 H 0.304421 0.635993 0.240321 0.068 Uiso 1 1 d R U . . . O11 O 0.3616(3) 0.4905(3) 0.13517(19) 0.0369(11) Uani 1 1 d D U . . . O12 O 0.4244(3) 0.6633(3) 0.14208(17) 0.0288(10) Uani 1 1 d D U . . . O13 O 0.5002(3) 0.8596(3) 0.3651(2) 0.0400(12) Uani 1 1 d D U . . . O14 O 0.6686(3) 0.8044(3) 0.35815(19) 0.0374(11) Uani 1 1 d D U . . . O15 O 0.6970(3) 0.7994(3) 0.2402(2) 0.0484(13) Uani 1 1 d D U . . . H2 H 0.679094 0.782677 0.210176 0.073 Uiso 1 1 d R U . . . O16 O 0.9686(3) 0.1200(3) 0.2458(2) 0.0387(12) Uani 1 1 d . U . . . O17 O 0.9114(3) 0.2060(3) 0.3390(2) 0.0406(12) Uani 1 1 d . U . . . O18 O 0.8535(3) 0.2026(3) 0.4568(2) 0.0446(13) Uani 1 1 d . U . . . O19 O 0.9146(4) -0.1406(3) 0.4745(3) 0.0668(17) Uani 1 1 d . U . . . O20 O 1.0999(3) 0.1020(3) 0.0871(2) 0.0475(13) Uani 1 1 d . U . . . O21 O 1.0364(3) 0.2182(3) 0.1558(2) 0.0414(12) Uani 1 1 d . U . . . O22 O 0.9965(3) 0.3904(3) 0.1698(2) 0.0457(13) Uani 1 1 d . U . . . O23 O 1.1633(4) 0.4633(4) -0.0540(3) 0.0690(18) Uani 1 1 d . U . . . O24 O 0.9771(3) 0.3172(4) 0.4072(2) 0.0580(15) Uani 1 1 d D U . . . H3 H 1.011090 0.312360 0.374085 0.087 Uiso 1 1 d R U . . . O25 O 0.7418(3) 0.2699(3) 0.3821(2) 0.0457(13) Uani 1 1 d D U . . . O26 O 0.8067(3) 0.3798(3) 0.4435(2) 0.0411(12) Uani 1 1 d D U . . . O27 O 0.8806(3) 0.3652(3) 0.3154(2) 0.0406(12) Uani 1 1 d D U . . . O28 O 0.9191(4) 0.0951(4) 0.1397(2) 0.0669(17) Uani 1 1 d D U . . . H4 H 0.891381 0.139417 0.154232 0.100 Uiso 1 1 d R U . . . O29 O 1.1423(3) 0.0794(3) 0.2014(2) 0.0520(14) Uani 1 1 d D U . . . O30 O 1.0402(4) -0.0323(3) 0.1673(3) 0.0626(16) Uani 1 1 d D U . . . C1 C 0.5292(4) 0.6503(4) 0.3216(3) 0.0270(14) Uani 1 1 d . U . . . C2 C 0.4907(4) 0.5870(4) 0.2939(3) 0.0250(14) Uani 1 1 d . U . . . C3 C 0.4721(4) 0.5065(4) 0.3241(3) 0.0270(14) Uani 1 1 d . U . . . C4 C 0.4308(4) 0.4429(4) 0.2973(3) 0.0326(16) Uani 1 1 d . U . . . C5 C 0.4027(5) 0.3632(4) 0.3336(3) 0.0341(16) Uani 1 1 d . U . . . C6 C 0.3527(6) 0.3062(5) 0.3103(4) 0.053(2) Uani 1 1 d . U . . . H6 H 0.337804 0.318415 0.271821 0.064 Uiso 1 1 calc R U . . . C7 C 0.3261(7) 0.2330(6) 0.3439(4) 0.069(3) Uani 1 1 d . U . . . H7 H 0.291115 0.195202 0.328682 0.083 Uiso 1 1 calc R U . . . C8 C 0.3485(6) 0.2124(5) 0.3992(4) 0.062(2) Uani 1 1 d . U . . . H8 H 0.329784 0.160945 0.421598 0.074 Uiso 1 1 calc R U . . . C9 C 0.3992(5) 0.2686(5) 0.4218(3) 0.048(2) Uani 1 1 d . U . . . H9 H 0.416392 0.254483 0.459378 0.058 Uiso 1 1 calc R U . . . C10 C 0.4244(5) 0.3446(4) 0.3896(3) 0.0374(17) Uani 1 1 d . U . . . C11 C 0.4768(4) 0.4045(4) 0.4150(3) 0.0324(16) Uani 1 1 d . U . . . C12 C 0.4954(4) 0.4879(4) 0.3813(3) 0.0283(14) Uani 1 1 d . U . . . C13 C 0.5342(5) 0.5495(4) 0.4064(3) 0.0360(16) Uani 1 1 d . U . . . H13 H 0.550564 0.536667 0.444388 0.043 Uiso 1 1 calc R U . . . C14 C 0.5497(4) 0.6303(4) 0.3770(3) 0.0331(16) Uani 1 1 d . U . . . H14 H 0.574964 0.672280 0.395720 0.040 Uiso 1 1 calc R U . . . C15 C 0.6080(5) 0.9965(4) 0.2411(3) 0.0322(16) Uani 1 1 d . U . . . C16 C 0.5524(4) 0.9534(4) 0.2094(3) 0.0281(14) Uani 1 1 d . U . . . C17 C 0.5255(4) 0.9925(4) 0.1589(3) 0.0272(14) Uani 1 1 d . U . . . C18 C 0.4670(4) 0.9529(4) 0.1273(3) 0.0277(14) Uani 1 1 d . U . . . C19 C 0.4313(4) 1.0019(4) 0.0784(3) 0.0313(15) Uani 1 1 d . U . . . C20 C 0.3682(5) 0.9662(5) 0.0533(3) 0.0397(17) Uani 1 1 d . U . . . H20 H 0.349006 0.910392 0.067266 0.048 Uiso 1 1 calc R U . . . C21 C 0.3330(5) 1.0120(5) 0.0075(3) 0.0438(19) Uani 1 1 d . U . . . H21 H 0.289590 0.987810 -0.009774 0.053 Uiso 1 1 calc R U . . . C22 C 0.3618(5) 1.0940(5) -0.0127(3) 0.0450(19) Uani 1 1 d . U . . . H22 H 0.337903 1.125138 -0.044024 0.054 Uiso 1 1 calc R U . . . C23 C 0.4241(5) 1.1301(5) 0.0120(3) 0.0427(19) Uani 1 1 d . U . . . H23 H 0.442842 1.186056 -0.001992 0.051 Uiso 1 1 calc R U . . . C24 C 0.4599(5) 1.0839(4) 0.0579(3) 0.0338(16) Uani 1 1 d . U . . . C25 C 0.5281(5) 1.1220(4) 0.0843(3) 0.0398(18) Uani 1 1 d . U . . . C26 C 0.5549(5) 1.0773(4) 0.1381(3) 0.0375(17) Uani 1 1 d . U . . . C27 C 0.6093(5) 1.1161(4) 0.1679(3) 0.0432(19) Uani 1 1 d . U . . . H27 H 0.629723 1.171158 0.153044 0.052 Uiso 1 1 calc R U . . . C28 C 0.6360(5) 1.0770(4) 0.2197(3) 0.0425(18) Uani 1 1 d . U . . . H28 H 0.672994 1.105752 0.239792 0.051 Uiso 1 1 calc R U . . . C29 C 0.6232(5) 0.4903(5) 0.1283(4) 0.058(2) Uani 1 1 d D U . . . H29 H 0.645997 0.537840 0.098745 0.070 Uiso 1 1 calc R U . . . C30 C 0.6667(6) 0.4942(6) 0.1809(4) 0.075(3) Uani 1 1 d D U . . . H30A H 0.729992 0.482822 0.169306 0.112 Uiso 1 1 calc R U . . . H30B H 0.643242 0.450663 0.212001 0.112 Uiso 1 1 calc R U . . . H30C H 0.655379 0.551534 0.196192 0.112 Uiso 1 1 calc R U . . . C31 C 0.6414(7) 0.4088(7) 0.0981(5) 0.110(4) Uani 1 1 d D U . . . H31A H 0.704918 0.398381 0.086668 0.165 Uiso 1 1 calc R U . . . H31B H 0.614083 0.413231 0.062364 0.165 Uiso 1 1 calc R U . . . H31C H 0.617262 0.360973 0.125138 0.165 Uiso 1 1 calc R U . . . C32 C 0.2263(4) 0.5351(5) 0.2523(3) 0.052(2) Uani 1 1 d D U . . . H32 H 0.244566 0.473222 0.246479 0.063 Uiso 1 1 calc R U . . . C33 C 0.1558(6) 0.5601(7) 0.2162(4) 0.089(4) Uani 1 1 d D U . . . H33A H 0.112584 0.515563 0.222800 0.134 Uiso 1 1 calc R U . . . H33B H 0.181721 0.565915 0.173931 0.134 Uiso 1 1 calc R U . . . H33C H 0.126844 0.615175 0.228362 0.134 Uiso 1 1 calc R U . . . C34 C 0.1976(6) 0.5437(7) 0.3179(3) 0.090(3) Uani 1 1 d D U . . . H34A H 0.154756 0.500568 0.334005 0.135 Uiso 1 1 calc R U . . . H34B H 0.170685 0.601535 0.324464 0.135 Uiso 1 1 calc R U . . . H34C H 0.248555 0.534656 0.338033 0.135 Uiso 1 1 calc R U . . . C35 C 0.3778(5) 0.4235(4) 0.0950(3) 0.049(2) Uani 1 1 d D U . . . H35 H 0.432747 0.436059 0.066313 0.059 Uiso 1 1 calc R U . . . C36 C 0.3934(7) 0.3397(4) 0.1281(4) 0.082(3) Uani 1 1 d D U . . . H36A H 0.406039 0.294222 0.100151 0.123 Uiso 1 1 calc R U . . . H36B H 0.341068 0.326391 0.157452 0.123 Uiso 1 1 calc R U . . . H36C H 0.443431 0.343154 0.148541 0.123 Uiso 1 1 calc R U . . . C37 C 0.3052(6) 0.4263(6) 0.0607(4) 0.093(4) Uani 1 1 d D U . . . H37A H 0.318397 0.384287 0.030319 0.140 Uiso 1 1 calc R U . . . H37B H 0.298504 0.484239 0.041424 0.140 Uiso 1 1 calc R U . . . H37C H 0.250706 0.412400 0.087612 0.140 Uiso 1 1 calc R U . . . C38 C 0.4134(4) 0.6945(4) 0.0828(2) 0.0355(16) Uani 1 1 d D U . . . H38 H 0.430593 0.755788 0.077084 0.043 Uiso 1 1 calc R U . . . C39 C 0.3188(4) 0.6946(6) 0.0765(4) 0.060(2) Uani 1 1 d D U . . . H39A H 0.311003 0.723305 0.037933 0.090 Uiso 1 1 calc R U . . . H39B H 0.282694 0.725382 0.108554 0.090 Uiso 1 1 calc R U . . . H39C H 0.300942 0.635043 0.078790 0.090 Uiso 1 1 calc R U . . . C40 C 0.4745(5) 0.6449(4) 0.0377(3) 0.045(2) Uani 1 1 d D U . . . H40A H 0.472163 0.671766 -0.002283 0.068 Uiso 1 1 calc R U . . . H40B H 0.456694 0.585357 0.040069 0.068 Uiso 1 1 calc R U . . . H40C H 0.534426 0.645272 0.045759 0.068 Uiso 1 1 calc R U . . . C41 C 0.4164(5) 0.8900(5) 0.3923(4) 0.063(2) Uani 1 1 d D U . . . H41 H 0.372348 0.852745 0.381327 0.076 Uiso 1 1 calc R U . . . C42 C 0.3997(7) 0.9787(6) 0.3671(5) 0.116(4) Uani 1 1 d D U . . . H42A H 0.341194 1.000480 0.385188 0.173 Uiso 1 1 calc R U . . . H42B H 0.402911 0.978369 0.323948 0.173 Uiso 1 1 calc R U . . . H42C H 0.443881 1.016038 0.375491 0.173 Uiso 1 1 calc R U . . . C43 C 0.4109(8) 0.8793(9) 0.4576(4) 0.137(5) Uani 1 1 d D U . . . H43A H 0.349686 0.887702 0.476942 0.205 Uiso 1 1 calc R U . . . H43B H 0.446242 0.922017 0.470290 0.205 Uiso 1 1 calc R U . . . H43C H 0.433212 0.821220 0.468881 0.205 Uiso 1 1 calc R U . . . C44 C 0.6802(6) 0.8109(5) 0.4172(3) 0.059(2) Uani 1 1 d D U . . . H44 H 0.625485 0.791140 0.443494 0.071 Uiso 1 1 calc R U . . . C45 C 0.7536(6) 0.7490(5) 0.4306(4) 0.071(3) Uani 1 1 d D U . . . H45A H 0.760126 0.751392 0.472219 0.107 Uiso 1 1 calc R U . . . H45B H 0.808283 0.764830 0.404527 0.107 Uiso 1 1 calc R U . . . H45C H 0.740282 0.690428 0.423610 0.107 Uiso 1 1 calc R U . . . C46 C 0.6899(6) 0.9012(4) 0.4301(4) 0.071(3) Uani 1 1 d D U . . . H46A H 0.697672 0.902924 0.471539 0.107 Uiso 1 1 calc R U . . . H46B H 0.637212 0.936232 0.423588 0.107 Uiso 1 1 calc R U . . . H46C H 0.741181 0.924113 0.403546 0.107 Uiso 1 1 calc R U . . . C47 C 0.7892(5) 0.8093(7) 0.2373(4) 0.085(3) Uani 1 1 d D U . . . H47 H 0.797432 0.841438 0.271883 0.102 Uiso 1 1 calc R U . . . C48 C 0.8311(8) 0.7228(7) 0.2429(6) 0.144(6) Uani 1 1 d D U . . . H48A H 0.891295 0.727318 0.249687 0.216 Uiso 1 1 calc R U . . . H48B H 0.832177 0.694018 0.206259 0.216 Uiso 1 1 calc R U . . . H48C H 0.797981 0.689364 0.276585 0.216 Uiso 1 1 calc R U . . . C49 C 0.8206(8) 0.8623(8) 0.1812(6) 0.142(6) Uani 1 1 d D U . . . H49A H 0.878110 0.883660 0.182850 0.212 Uiso 1 1 calc R U . . . H49B H 0.778747 0.911280 0.176759 0.212 Uiso 1 1 calc R U . . . H49C H 0.825405 0.826887 0.147154 0.212 Uiso 1 1 calc R U . . . C50 C 0.9502(5) 0.0740(4) 0.2988(3) 0.0381(17) Uani 1 1 d . U . . . C51 C 0.9208(4) 0.1212(4) 0.3490(3) 0.0334(16) Uani 1 1 d . U . . . C52 C 0.9034(4) 0.0784(4) 0.4061(3) 0.0355(16) Uani 1 1 d . U . . . C53 C 0.8737(4) 0.1236(4) 0.4588(3) 0.0356(16) Uani 1 1 d . U . . . C54 C 0.8661(5) 0.0771(5) 0.5180(3) 0.0393(17) Uani 1 1 d . U . . . C55 C 0.8428(5) 0.1216(5) 0.5688(3) 0.048(2) Uani 1 1 d . U . . . H55 H 0.829722 0.182033 0.565483 0.058 Uiso 1 1 calc R U . . . C56 C 0.8383(6) 0.0788(6) 0.6244(4) 0.058(2) Uani 1 1 d . U . . . H56 H 0.824290 0.110262 0.659032 0.070 Uiso 1 1 calc R U . . . C57 C 0.8542(6) -0.0094(6) 0.6301(4) 0.064(2) Uani 1 1 d . U . . . H57 H 0.850765 -0.038538 0.668424 0.077 Uiso 1 1 calc R U . . . C58 C 0.8750(5) -0.0548(5) 0.5801(4) 0.051(2) Uani 1 1 d . U . . . H58 H 0.884661 -0.115667 0.584135 0.061 Uiso 1 1 calc R U . . . C59 C 0.8821(4) -0.0129(5) 0.5234(3) 0.0390(17) Uani 1 1 d . U . . . C60 C 0.9050(5) -0.0616(5) 0.4704(4) 0.0432(18) Uani 1 1 d . U . . . C61 C 0.9160(5) -0.0137(4) 0.4111(3) 0.0379(17) Uani 1 1 d . U . . . C62 C 0.9414(5) -0.0577(5) 0.3610(4) 0.051(2) Uani 1 1 d . U . . . H62 H 0.948545 -0.118761 0.364714 0.061 Uiso 1 1 calc R U . . . C63 C 0.9571(5) -0.0146(5) 0.3043(4) 0.050(2) Uani 1 1 d . U . . . H63 H 0.972368 -0.046382 0.269911 0.059 Uiso 1 1 calc R U . . . C64 C 1.1075(5) 0.1819(5) 0.0638(3) 0.0417(18) Uani 1 1 d . U . . . C65 C 1.0712(4) 0.2494(4) 0.1012(3) 0.0340(16) Uani 1 1 d . U . . . C66 C 1.0743(4) 0.3353(4) 0.0808(3) 0.0340(16) Uani 1 1 d . U . . . C67 C 1.0351(5) 0.4041(5) 0.1171(3) 0.0377(17) Uani 1 1 d . U . . . C68 C 1.0413(5) 0.4941(5) 0.0931(3) 0.0428(18) Uani 1 1 d . U . . . C69 C 1.0019(6) 0.5602(5) 0.1275(4) 0.053(2) Uani 1 1 d . U . . . H69 H 0.970312 0.547246 0.166408 0.063 Uiso 1 1 calc R U . . . C70 C 1.0089(6) 0.6451(5) 0.1048(4) 0.063(2) Uani 1 1 d . U . . . H70 H 0.981489 0.690252 0.128155 0.076 Uiso 1 1 calc R U . . . C71 C 1.0551(6) 0.6644(6) 0.0489(4) 0.066(3) Uani 1 1 d . U . . . H71 H 1.060549 0.722917 0.034262 0.079 Uiso 1 1 calc R U . . . C72 C 1.0936(6) 0.5999(6) 0.0136(4) 0.060(2) Uani 1 1 d . U . . . H72 H 1.124540 0.613818 -0.025277 0.072 Uiso 1 1 calc R U . . . C73 C 1.0868(5) 0.5148(5) 0.0355(4) 0.0449(19) Uani 1 1 d . U . . . C74 C 1.1261(5) 0.4449(5) -0.0031(4) 0.047(2) Uani 1 1 d . U . . . C75 C 1.1185(5) 0.3544(5) 0.0217(3) 0.0418(18) Uani 1 1 d . U . . . C76 C 1.1553(5) 0.2903(5) -0.0138(3) 0.0469(19) Uani 1 1 d . U . . . H76 H 1.185410 0.304943 -0.052882 0.056 Uiso 1 1 calc R U . . . C77 C 1.1490(5) 0.2042(5) 0.0067(3) 0.048(2) Uani 1 1 d . U . . . H77 H 1.173403 0.160386 -0.018820 0.058 Uiso 1 1 calc R U . . . C78 C 1.0161(6) 0.3516(8) 0.4506(4) 0.101(4) Uani 1 1 d D U . . . H78 H 1.003869 0.414745 0.442414 0.121 Uiso 1 1 calc R U . . . C79 C 0.9739(7) 0.3387(9) 0.5124(4) 0.119(5) Uani 1 1 d D U . . . H79A H 1.000288 0.374886 0.536859 0.178 Uiso 1 1 calc R U . . . H79B H 0.981794 0.278024 0.526137 0.178 Uiso 1 1 calc R U . . . H79C H 0.911134 0.354589 0.515740 0.178 Uiso 1 1 calc R U . . . C80 C 1.1129(6) 0.3454(8) 0.4379(4) 0.099(4) Uani 1 1 d D U . . . H80A H 1.135978 0.370489 0.469550 0.149 Uiso 1 1 calc R U . . . H80B H 1.133686 0.376804 0.399671 0.149 Uiso 1 1 calc R U . . . H80C H 1.133408 0.284684 0.436001 0.149 Uiso 1 1 calc R U . . . C81 C 0.6641(5) 0.2312(5) 0.3753(4) 0.065(3) Uani 1 1 d D U . . . H81 H 0.619061 0.244428 0.410812 0.078 Uiso 1 1 calc R U . . . C82 C 0.6298(5) 0.2724(5) 0.3219(3) 0.058(2) Uani 1 1 d D U . . . H82A H 0.576930 0.244330 0.317238 0.088 Uiso 1 1 calc R U . . . H82B H 0.674593 0.266070 0.286255 0.088 Uiso 1 1 calc R U . . . H82C H 0.615605 0.333777 0.327193 0.088 Uiso 1 1 calc R U . . . C83 C 0.6774(7) 0.1369(5) 0.3767(5) 0.082(3) Uani 1 1 d D U . . . H83A H 0.621980 0.111317 0.374671 0.122 Uiso 1 1 calc R U . . . H83B H 0.697524 0.115456 0.413694 0.122 Uiso 1 1 calc R U . . . H83C H 0.721590 0.120939 0.342588 0.122 Uiso 1 1 calc R U . . . C84 C 0.7264(5) 0.4082(4) 0.4795(3) 0.051(2) Uani 1 1 d D U . . . H84 H 0.678587 0.408078 0.455314 0.061 Uiso 1 1 calc R U . . . C85 C 0.7336(7) 0.4983(4) 0.4943(4) 0.080(3) Uani 1 1 d D U . . . H85A H 0.679801 0.517191 0.520353 0.119 Uiso 1 1 calc R U . . . H85B H 0.742123 0.536048 0.457622 0.119 Uiso 1 1 calc R U . . . H85C H 0.783778 0.501042 0.514746 0.119 Uiso 1 1 calc R U . . . C86 C 0.7050(7) 0.3460(5) 0.5324(4) 0.087(3) Uani 1 1 d D U . . . H86A H 0.644962 0.358785 0.552608 0.131 Uiso 1 1 calc R U . . . H86B H 0.745995 0.351196 0.559823 0.131 Uiso 1 1 calc R U . . . H86C H 0.709996 0.287189 0.519432 0.131 Uiso 1 1 calc R U . . . C87 C 0.8627(5) 0.4552(4) 0.2985(3) 0.0455(19) Uani 1 1 d D U . . . H87 H 0.881277 0.463604 0.254366 0.055 Uiso 1 1 calc R U . . . C88 C 0.9181(5) 0.5098(5) 0.3265(5) 0.074(3) Uani 1 1 d D U . . . H88A H 0.912120 0.569780 0.310693 0.111 Uiso 1 1 calc R U . . . H88B H 0.979609 0.489005 0.317351 0.111 Uiso 1 1 calc R U . . . H88C H 0.898718 0.506245 0.369719 0.111 Uiso 1 1 calc R U . . . C89 C 0.7668(4) 0.4798(5) 0.3121(4) 0.058(2) Uani 1 1 d D U . . . H89A H 0.756483 0.539323 0.296609 0.088 Uiso 1 1 calc R U . . . H89B H 0.746978 0.474968 0.355237 0.088 Uiso 1 1 calc R U . . . H89C H 0.734231 0.441178 0.293218 0.088 Uiso 1 1 calc R U . . . C90 C 0.8975(8) 0.0926(7) 0.0811(5) 0.107(4) Uani 1 1 d D U . . . H90 H 0.950569 0.116008 0.054793 0.128 Uiso 1 1 calc R U . . . C91 C 0.8272(9) 0.1505(7) 0.0646(6) 0.133(5) Uani 1 1 d D U . . . H91A H 0.820025 0.141654 0.023809 0.199 Uiso 1 1 calc R U . . . H91B H 0.841666 0.210327 0.066895 0.199 Uiso 1 1 calc R U . . . H91C H 0.772453 0.138692 0.091892 0.199 Uiso 1 1 calc R U . . . C92 C 0.9016(11) 0.0031(7) 0.0655(7) 0.186(7) Uani 1 1 d D U . . . H92A H 0.893781 0.001617 0.024031 0.278 Uiso 1 1 calc R U . . . H92B H 0.855075 -0.027915 0.091667 0.278 Uiso 1 1 calc R U . . . H92C H 0.958821 -0.024274 0.070385 0.278 Uiso 1 1 calc R U . . . C93 C 1.2260(5) 0.0985(6) 0.2077(5) 0.089(3) Uani 1 1 d D U . . . H93 H 1.215463 0.130439 0.244664 0.107 Uiso 1 1 calc R U . . . C94 C 1.2815(6) 0.0232(5) 0.2232(4) 0.073(3) Uani 1 1 d D U . . . H94A H 1.333445 0.042467 0.236365 0.110 Uiso 1 1 calc R U . . . H94B H 1.299847 -0.010348 0.188273 0.110 Uiso 1 1 calc R U . . . H94C H 1.248310 -0.012900 0.255397 0.110 Uiso 1 1 calc R U . . . C95 C 1.2660(6) 0.1624(6) 0.1621(5) 0.086(3) Uani 1 1 d D U . . . H95A H 1.324643 0.173348 0.169262 0.129 Uiso 1 1 calc R U . . . H95B H 1.229522 0.216108 0.163887 0.129 Uiso 1 1 calc R U . . . H95C H 1.270607 0.140329 0.122663 0.129 Uiso 1 1 calc R U . . . C96 C 1.0993(8) -0.1039(6) 0.1590(5) 0.109(4) Uani 1 1 d D U . . . H96 H 1.152874 -0.078051 0.167362 0.131 Uiso 1 1 calc R U . . . C97 C 1.0922(8) -0.1743(7) 0.2048(4) 0.098(4) Uani 1 1 d D U . . . H97A H 1.144238 -0.213612 0.197500 0.147 Uiso 1 1 calc R U . . . H97B H 1.039677 -0.205497 0.203841 0.147 Uiso 1 1 calc R U . . . H97C H 1.088012 -0.151230 0.243841 0.147 Uiso 1 1 calc R U . . . C98 C 1.1291(10) -0.1200(8) 0.0973(4) 0.147(6) Uani 1 1 d D U . . . H98A H 1.185281 -0.153361 0.093277 0.221 Uiso 1 1 calc R U . . . H98B H 1.136507 -0.064984 0.073550 0.221 Uiso 1 1 calc R U . . . H98C H 1.085672 -0.152548 0.083263 0.221 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 Eu1 0.0370(2) 0.02056(19) 0.0210(2) -0.00104(15) -0.01042(17) -0.00420(16) Eu2 0.0477(3) 0.0320(2) 0.0352(3) -0.00886(19) -0.0003(2) 0.0061(2) Ti1 0.0489(8) 0.0252(6) 0.0226(6) -0.0023(5) -0.0139(5) -0.0067(5) Ti2 0.0394(7) 0.0277(6) 0.0233(6) -0.0033(5) -0.0104(5) -0.0053(5) Ti3 0.0447(8) 0.0304(6) 0.0349(7) -0.0107(5) -0.0070(6) 0.0088(6) Ti4 0.0468(8) 0.0357(7) 0.0425(8) -0.0125(6) 0.0060(6) 0.0040(6) Cl1 0.0436(11) 0.0433(10) 0.0613(12) -0.0144(9) 0.0057(9) -0.0019(9) Cl2 0.0459(10) 0.0448(10) 0.0300(9) -0.0071(7) -0.0030(7) -0.0002(8) Cl3 0.0563(13) 0.0743(15) 0.0712(15) -0.0304(12) -0.0167(11) 0.0112(11) Cl4 0.0462(13) 0.110(2) 0.0722(16) -0.0275(14) -0.0114(11) 0.0021(13) O1 0.039(3) 0.022(2) 0.025(2) -0.0008(18) -0.0109(19) -0.0045(19) O2 0.045(3) 0.022(2) 0.018(2) -0.0009(17) -0.0125(19) -0.0053(19) O3 0.071(3) 0.032(3) 0.032(3) 0.003(2) -0.025(2) -0.011(2) O4 0.092(4) 0.037(3) 0.026(3) 0.004(2) -0.021(3) -0.004(3) O5 0.057(3) 0.036(3) 0.031(3) -0.006(2) -0.019(2) -0.014(2) O6 0.036(3) 0.020(2) 0.026(2) 0.0012(18) -0.0090(19) -0.0039(19) O7 0.042(3) 0.025(2) 0.030(2) 0.0022(19) -0.013(2) -0.003(2) O8 0.088(4) 0.043(3) 0.053(4) 0.016(3) -0.021(3) -0.018(3) O9 0.043(3) 0.034(2) 0.040(3) -0.003(2) -0.014(2) 0.002(2) O10 0.053(3) 0.037(3) 0.046(3) -0.008(2) -0.001(2) -0.016(2) O11 0.052(3) 0.034(2) 0.030(2) -0.008(2) -0.017(2) -0.008(2) O12 0.046(3) 0.026(2) 0.017(2) -0.0027(17) -0.0113(19) -0.005(2) O13 0.046(3) 0.044(3) 0.030(3) -0.010(2) -0.001(2) -0.003(2) O14 0.048(3) 0.039(3) 0.030(3) -0.002(2) -0.017(2) -0.008(2) O15 0.037(3) 0.064(3) 0.047(3) -0.017(3) -0.007(2) -0.009(3) O16 0.041(3) 0.032(2) 0.041(3) -0.010(2) 0.001(2) 0.004(2) O17 0.053(3) 0.032(2) 0.033(3) -0.005(2) 0.001(2) 0.008(2) O18 0.058(3) 0.036(3) 0.039(3) -0.010(2) -0.008(2) 0.009(2) O19 0.094(5) 0.037(3) 0.066(4) 0.006(3) -0.010(3) -0.002(3) O20 0.052(3) 0.045(3) 0.042(3) -0.014(2) 0.005(2) 0.002(2) O21 0.052(3) 0.039(3) 0.031(3) -0.005(2) 0.001(2) -0.003(2) O22 0.060(3) 0.039(3) 0.037(3) -0.004(2) -0.004(2) 0.001(2) O23 0.072(4) 0.074(4) 0.056(4) 0.013(3) -0.003(3) -0.006(3) O24 0.051(3) 0.073(4) 0.055(3) -0.022(3) -0.020(3) 0.007(3) O25 0.045(3) 0.043(3) 0.051(3) -0.008(2) -0.011(2) -0.002(2) O26 0.050(3) 0.036(3) 0.038(3) -0.013(2) -0.010(2) 0.010(2) O27 0.051(3) 0.032(2) 0.038(3) -0.009(2) -0.007(2) 0.008(2) O28 0.066(4) 0.078(4) 0.060(4) -0.036(3) -0.007(3) -0.004(3) O29 0.040(3) 0.056(3) 0.058(3) -0.006(3) -0.001(3) -0.003(3) O30 0.066(4) 0.041(3) 0.072(4) -0.019(3) 0.017(3) -0.002(3) C1 0.032(4) 0.025(3) 0.022(3) 0.000(3) -0.002(3) 0.003(3) C2 0.031(3) 0.029(3) 0.016(3) -0.005(2) -0.007(3) 0.002(3) C3 0.035(4) 0.027(3) 0.020(3) -0.004(3) -0.008(3) -0.002(3) C4 0.038(4) 0.031(3) 0.028(4) -0.003(3) -0.004(3) 0.005(3) C5 0.044(4) 0.026(3) 0.032(4) 0.005(3) -0.009(3) -0.002(3) C6 0.073(5) 0.043(4) 0.047(4) 0.004(4) -0.019(4) -0.020(4) C7 0.094(6) 0.056(5) 0.063(5) 0.009(4) -0.028(5) -0.034(5) C8 0.086(6) 0.044(4) 0.055(5) 0.013(4) -0.013(4) -0.021(4) C9 0.072(5) 0.044(4) 0.030(4) 0.008(3) -0.010(4) -0.007(4) C10 0.050(4) 0.027(3) 0.034(4) 0.000(3) -0.005(3) -0.001(3) C11 0.042(4) 0.032(3) 0.021(3) 0.002(3) -0.002(3) 0.002(3) C12 0.033(4) 0.026(3) 0.026(3) -0.008(3) -0.005(3) 0.003(3) C13 0.052(4) 0.034(4) 0.023(3) 0.001(3) -0.011(3) 0.002(3) C14 0.042(4) 0.037(4) 0.023(3) -0.003(3) -0.012(3) -0.002(3) C15 0.047(4) 0.030(3) 0.022(3) -0.005(3) -0.008(3) -0.007(3) C16 0.038(4) 0.027(3) 0.019(3) -0.006(3) -0.003(3) -0.005(3) C17 0.038(4) 0.022(3) 0.020(3) -0.003(2) 0.001(3) -0.001(3) C18 0.034(4) 0.028(3) 0.019(3) 0.003(3) -0.003(3) 0.002(3) C19 0.033(4) 0.034(3) 0.027(3) -0.004(3) -0.004(3) 0.006(3) C20 0.047(4) 0.036(4) 0.034(4) 0.006(3) -0.007(3) 0.003(3) C21 0.038(4) 0.051(4) 0.041(4) 0.008(3) -0.009(3) -0.002(3) C22 0.038(4) 0.057(4) 0.037(4) 0.010(3) -0.007(3) 0.008(4) C23 0.047(4) 0.040(4) 0.035(4) 0.010(3) 0.002(3) 0.007(3) C24 0.043(4) 0.029(3) 0.027(3) 0.002(3) -0.002(3) 0.001(3) C25 0.051(4) 0.029(3) 0.036(4) -0.002(3) 0.000(3) -0.004(3) C26 0.045(4) 0.031(3) 0.036(4) -0.002(3) -0.004(3) -0.002(3) C27 0.064(5) 0.023(3) 0.040(4) -0.003(3) -0.001(4) -0.011(3) C28 0.058(5) 0.034(4) 0.038(4) 0.000(3) -0.013(3) -0.010(3) C29 0.053(5) 0.064(5) 0.059(5) -0.009(4) -0.017(4) 0.003(4) C30 0.065(6) 0.097(7) 0.067(6) -0.009(5) -0.031(5) 0.018(5) C31 0.065(7) 0.133(9) 0.144(10) -0.094(8) -0.023(7) 0.023(6) C32 0.052(5) 0.061(5) 0.045(4) 0.003(4) -0.010(4) -0.011(4) C33 0.073(7) 0.113(8) 0.086(8) 0.022(7) -0.029(6) -0.024(6) C34 0.077(7) 0.130(9) 0.060(6) 0.004(6) 0.004(5) -0.031(7) C35 0.060(5) 0.041(4) 0.051(5) -0.015(4) -0.013(4) -0.008(4) C36 0.138(9) 0.030(4) 0.079(7) -0.020(4) -0.014(6) -0.004(5) C37 0.086(7) 0.118(8) 0.098(8) -0.065(7) -0.050(6) -0.006(6) C38 0.050(4) 0.030(3) 0.028(3) -0.001(3) -0.014(3) -0.001(3) C39 0.060(5) 0.074(6) 0.052(5) 0.001(4) -0.033(4) 0.010(5) C40 0.083(6) 0.031(4) 0.022(4) 0.001(3) -0.011(4) -0.002(4) C41 0.056(5) 0.076(6) 0.059(5) -0.024(4) -0.006(4) 0.002(4) C42 0.079(8) 0.087(8) 0.176(12) -0.018(8) -0.013(8) 0.024(7) C43 0.107(9) 0.223(14) 0.073(8) -0.050(9) 0.016(7) 0.001(9) C44 0.075(6) 0.056(5) 0.053(5) -0.003(4) -0.029(4) -0.011(4) C45 0.072(6) 0.074(6) 0.075(7) 0.005(5) -0.043(5) 0.010(5) C46 0.081(7) 0.077(6) 0.068(6) -0.019(5) -0.037(5) -0.012(5) C47 0.074(6) 0.099(7) 0.074(6) 0.004(5) 0.002(5) 0.002(5) C48 0.106(10) 0.122(10) 0.181(13) 0.073(10) 0.000(9) 0.006(8) C49 0.106(10) 0.158(12) 0.151(12) 0.014(10) 0.000(9) -0.030(9) C50 0.037(4) 0.036(4) 0.040(4) -0.007(3) -0.003(3) -0.003(3) C51 0.030(4) 0.030(3) 0.039(4) -0.003(3) -0.005(3) 0.002(3) C52 0.028(4) 0.034(3) 0.044(4) -0.002(3) -0.006(3) 0.001(3) C53 0.031(4) 0.032(3) 0.043(4) -0.004(3) -0.007(3) 0.002(3) C54 0.035(4) 0.041(4) 0.042(4) 0.000(3) -0.010(3) 0.000(3) C55 0.046(4) 0.051(4) 0.047(4) -0.002(4) -0.009(4) 0.002(4) C56 0.061(5) 0.065(5) 0.045(5) -0.005(4) -0.004(4) 0.007(4) C57 0.061(5) 0.075(6) 0.050(5) 0.016(4) -0.001(4) -0.002(5) C58 0.049(5) 0.048(4) 0.053(5) 0.009(4) -0.007(4) -0.002(4) C59 0.030(4) 0.039(4) 0.046(4) 0.003(3) -0.002(3) 0.001(3) C60 0.038(4) 0.037(4) 0.056(5) 0.008(3) -0.014(3) 0.000(3) C61 0.034(4) 0.031(3) 0.048(4) -0.004(3) -0.002(3) -0.004(3) C62 0.057(5) 0.034(4) 0.061(5) -0.004(4) -0.006(4) -0.005(4) C63 0.062(5) 0.036(4) 0.049(4) -0.013(3) -0.001(4) -0.003(4) C64 0.034(4) 0.051(4) 0.040(4) -0.011(3) -0.002(3) 0.004(3) C65 0.031(4) 0.037(4) 0.034(4) -0.011(3) -0.004(3) 0.001(3) C66 0.032(4) 0.038(4) 0.035(4) -0.007(3) -0.010(3) -0.001(3) C67 0.039(4) 0.041(4) 0.036(4) -0.001(3) -0.017(3) -0.002(3) C68 0.048(4) 0.041(4) 0.043(4) -0.005(3) -0.016(3) -0.004(3) C69 0.067(5) 0.041(4) 0.052(5) -0.005(4) -0.016(4) 0.000(4) C70 0.080(6) 0.043(4) 0.069(5) -0.003(4) -0.019(5) -0.003(4) C71 0.073(6) 0.051(5) 0.078(6) 0.008(5) -0.027(5) -0.012(4) C72 0.063(5) 0.055(5) 0.063(5) 0.007(4) -0.014(4) -0.007(4) C73 0.039(4) 0.047(4) 0.051(4) 0.005(4) -0.016(3) -0.004(3) C74 0.037(4) 0.063(5) 0.042(4) 0.004(4) -0.011(3) -0.005(4) C75 0.037(4) 0.047(4) 0.042(4) -0.003(3) -0.010(3) -0.003(3) C76 0.039(4) 0.065(5) 0.034(4) -0.001(4) 0.001(3) -0.003(4) C77 0.049(4) 0.057(5) 0.039(4) -0.015(4) -0.003(3) 0.004(4) C78 0.099(7) 0.128(8) 0.081(7) -0.016(6) -0.022(6) -0.018(6) C79 0.111(9) 0.156(11) 0.099(9) -0.040(8) -0.036(8) 0.006(8) C80 0.074(7) 0.136(10) 0.099(8) -0.011(7) -0.038(6) -0.029(7) C81 0.073(6) 0.060(5) 0.066(5) -0.004(4) -0.018(5) -0.009(5) C82 0.054(5) 0.062(5) 0.061(6) -0.013(4) -0.013(4) 0.002(4) C83 0.094(8) 0.059(6) 0.106(8) -0.012(6) -0.053(6) -0.011(5) C84 0.044(4) 0.055(5) 0.053(5) -0.012(4) -0.006(4) 0.012(4) C85 0.092(7) 0.053(5) 0.094(7) -0.042(5) -0.005(6) 0.018(5) C86 0.089(7) 0.082(7) 0.075(7) -0.003(6) 0.017(6) 0.027(6) C87 0.058(5) 0.034(4) 0.042(4) 0.001(3) -0.007(4) 0.008(3) C88 0.063(6) 0.048(5) 0.111(8) 0.000(5) -0.019(6) 0.002(5) C89 0.061(6) 0.048(5) 0.067(6) -0.002(4) -0.020(5) 0.010(4) C90 0.105(7) 0.117(8) 0.114(8) -0.065(6) -0.036(6) 0.000(6) C91 0.162(12) 0.144(11) 0.095(9) -0.031(8) -0.029(9) 0.018(10) C92 0.280(16) 0.122(11) 0.193(14) -0.048(10) -0.137(13) 0.020(11) C93 0.084(7) 0.077(6) 0.104(7) 0.017(6) -0.021(6) -0.009(5) C94 0.061(6) 0.084(7) 0.068(6) 0.008(5) -0.010(5) 0.019(5) C95 0.062(6) 0.085(7) 0.107(8) 0.016(6) -0.011(6) -0.010(6) C96 0.121(8) 0.070(6) 0.118(8) -0.013(6) 0.017(6) 0.032(6) C97 0.114(9) 0.081(7) 0.087(8) -0.008(6) 0.001(7) 0.038(7) C98 0.207(13) 0.106(9) 0.108(10) -0.032(8) 0.012(9) 0.074(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O6 Eu1 O12 161.37(13) . . ? O6 Eu1 O2 131.75(14) . . ? O12 Eu1 O2 65.80(13) . . ? O6 Eu1 O7 71.39(14) . . ? O12 Eu1 O7 91.55(14) . . ? O2 Eu1 O7 156.76(14) . . ? O6 Eu1 O1 65.63(13) . . ? O12 Eu1 O1 131.37(13) . . ? O2 Eu1 O1 66.12(13) . . ? O7 Eu1 O1 136.95(14) . . ? O6 Eu1 Cl1 96.58(11) . . ? O12 Eu1 Cl1 90.55(12) . . ? O2 Eu1 Cl1 85.66(11) . . ? O7 Eu1 Cl1 89.62(12) . . ? O1 Eu1 Cl1 92.78(11) . . ? O6 Eu1 Cl2 85.36(11) . . ? O12 Eu1 Cl2 86.58(11) . . ? O2 Eu1 Cl2 95.63(11) . . ? O7 Eu1 Cl2 87.73(12) . . ? O1 Eu1 Cl2 91.16(11) . . ? Cl1 Eu1 Cl2 176.04(6) . . ? O21 Eu2 O27 165.83(16) . . ? O21 Eu2 O22 70.97(16) . . ? O27 Eu2 O22 94.87(16) . . ? O21 Eu2 O17 129.85(15) . . ? O27 Eu2 O17 64.23(15) . . ? O22 Eu2 O17 157.51(16) . . ? O21 Eu2 O16 65.48(16) . . ? O27 Eu2 O16 128.57(16) . . ? O22 Eu2 O16 136.27(16) . . ? O17 Eu2 O16 65.68(15) . . ? O21 Eu2 Cl3 87.02(13) . . ? O27 Eu2 Cl3 91.91(13) . . ? O22 Eu2 Cl3 87.75(14) . . ? O17 Eu2 Cl3 100.53(13) . . ? O16 Eu2 Cl3 86.23(13) . . ? O21 Eu2 Cl4 91.32(13) . . ? O27 Eu2 Cl4 88.43(13) . . ? O22 Eu2 Cl4 86.79(14) . . ? O17 Eu2 Cl4 84.52(13) . . ? O16 Eu2 Cl4 97.81(13) . . ? Cl3 Eu2 Cl4 174.54(8) . . ? O9 Ti1 O11 99.5(2) . . ? O9 Ti1 O12 101.5(2) . . ? O11 Ti1 O12 104.48(19) . . ? O9 Ti1 O3 92.9(2) . . ? O11 Ti1 O3 93.15(19) . . ? O12 Ti1 O3 154.86(18) . . ? O9 Ti1 O2 94.0(2) . . ? O11 Ti1 O2 165.2(2) . . ? O12 Ti1 O2 78.66(16) . . ? O3 Ti1 O2 79.90(17) . . ? O9 Ti1 O10 170.6(2) . . ? O11 Ti1 O10 85.6(2) . . ? O12 Ti1 O10 84.76(18) . . ? O3 Ti1 O10 78.8(2) . . ? O2 Ti1 O10 80.20(18) . . ? O13 Ti2 O14 98.7(2) . . ? O13 Ti2 O5 99.3(2) . . ? O14 Ti2 O5 97.5(2) . . ? O13 Ti2 O1 93.1(2) . . ? O14 Ti2 O1 106.50(19) . . ? O5 Ti2 O1 150.97(18) . . ? O13 Ti2 O6 96.9(2) . . ? O14 Ti2 O6 164.1(2) . . ? O5 Ti2 O6 76.79(17) . . ? O1 Ti2 O6 75.72(16) . . ? O13 Ti2 O15 174.2(2) . . ? O14 Ti2 O15 84.1(2) . . ? O5 Ti2 O15 85.3(2) . . ? O1 Ti2 O15 81.23(18) . . ? O6 Ti2 O15 80.64(18) . . ? O25 Ti3 O26 97.8(2) . . ? O25 Ti3 O27 100.8(2) . . ? O26 Ti3 O27 106.2(2) . . ? O25 Ti3 O18 91.5(2) . . ? O26 Ti3 O18 93.5(2) . . ? O27 Ti3 O18 154.9(2) . . ? O25 Ti3 O17 93.1(2) . . ? O26 Ti3 O17 167.5(2) . . ? O27 Ti3 O17 77.63(18) . . ? O18 Ti3 O17 80.00(18) . . ? O25 Ti3 O24 169.9(2) . . ? O26 Ti3 O24 87.7(2) . . ? O27 Ti3 O24 85.7(2) . . ? O18 Ti3 O24 79.7(2) . . ? O17 Ti3 O24 80.7(2) . . ? O30 Ti4 O29 97.4(3) . . ? O30 Ti4 O20 96.5(2) . . ? O29 Ti4 O20 97.8(2) . . ? O30 Ti4 O16 108.8(2) . . ? O29 Ti4 O16 91.6(2) . . ? O20 Ti4 O16 151.5(2) . . ? O30 Ti4 O21 167.6(3) . . ? O29 Ti4 O21 93.9(2) . . ? O20 Ti4 O21 76.9(2) . . ? O16 Ti4 O21 75.75(18) . . ? O30 Ti4 O28 87.9(3) . . ? O29 Ti4 O28 171.6(2) . . ? O20 Ti4 O28 88.0(2) . . ? O16 Ti4 O28 80.5(2) . . ? O21 Ti4 O28 81.5(2) . . ? C1 O1 Ti2 130.9(4) . . ? C1 O1 Eu1 118.5(4) . . ? Ti2 O1 Eu1 109.58(17) . . ? C2 O2 Ti1 133.9(4) . . ? C2 O2 Eu1 121.1(4) . . ? Ti1 O2 Eu1 104.74(16) . . ? C4 O3 Ti1 136.8(4) . . ? C15 O5 Ti2 120.0(4) . . ? C16 O6 Ti2 114.6(4) . . ? C16 O6 Eu1 133.7(4) . . ? Ti2 O6 Eu1 108.99(16) . . ? C18 O7 Eu1 139.9(4) . . ? C29 O9 Ti1 165.3(4) . . ? C32 O10 Ti1 128.9(4) . . ? C32 O10 H1 122.3 . . ? Ti1 O10 H1 108.5 . . ? C35 O11 Ti1 135.7(4) . . ? C38 O12 Ti1 128.7(4) . . ? C38 O12 Eu1 119.2(3) . . ? Ti1 O12 Eu1 110.79(17) . . ? C41 O13 Ti2 161.0(5) . . ? C44 O14 Ti2 139.7(5) . . ? C47 O15 Ti2 127.0(5) . . ? C47 O15 H2 119.1 . . ? Ti2 O15 H2 113.5 . . ? C50 O16 Ti4 127.5(4) . . ? C50 O16 Eu2 119.6(4) . . ? Ti4 O16 Eu2 109.6(2) . . ? C51 O17 Ti3 131.9(4) . . ? C51 O17 Eu2 121.4(4) . . ? Ti3 O17 Eu2 106.00(19) . . ? C53 O18 Ti3 137.0(5) . . ? C64 O20 Ti4 119.7(4) . . ? C65 O21 Ti4 114.6(4) . . ? C65 O21 Eu2 136.2(4) . . ? Ti4 O21 Eu2 109.01(19) . . ? C67 O22 Eu2 141.0(5) . . ? C78 O24 Ti3 137.2(6) . . ? C78 O24 H3 113.9 . . ? Ti3 O24 H3 106.6 . . ? C81 O25 Ti3 171.3(5) . . ? C84 O26 Ti3 138.6(4) . . ? C87 O27 Ti3 128.8(4) . . ? C87 O27 Eu2 119.0(4) . . ? Ti3 O27 Eu2 112.09(19) . . ? C90 O28 Ti4 130.3(6) . . ? C90 O28 H4 105.9 . . ? Ti4 O28 H4 108.4 . . ? C93 O29 Ti4 158.5(5) . . ? C96 O30 Ti4 137.3(7) . . ? O1 C1 C14 125.0(6) . . ? O1 C1 C2 115.9(5) . . ? C14 C1 C2 119.0(6) . . ? O2 C2 C3 123.8(5) . . ? O2 C2 C1 116.1(5) . . ? C3 C2 C1 120.1(5) . . ? C2 C3 C12 119.1(6) . . ? C2 C3 C4 120.6(6) . . ? C12 C3 C4 120.3(6) . . ? O3 C4 C3 124.3(6) . . ? O3 C4 C5 117.1(6) . . ? C3 C4 C5 118.6(6) . . ? C10 C5 C6 120.0(6) . . ? C10 C5 C4 121.2(6) . . ? C6 C5 C4 118.8(6) . . ? C7 C6 C5 118.9(8) . . ? C7 C6 H6 120.6 . . ? C5 C6 H6 120.6 . . ? C6 C7 C8 122.0(8) . . ? C6 C7 H7 119.0 . . ? C8 C7 H7 119.0 . . ? C7 C8 C9 118.9(7) . . ? C7 C8 H8 120.5 . . ? C9 C8 H8 120.5 . . ? C10 C9 C8 120.3(7) . . ? C10 C9 H9 119.8 . . ? C8 C9 H9 119.8 . . ? C9 C10 C5 119.8(7) . . ? C9 C10 C11 119.6(6) . . ? C5 C10 C11 120.6(6) . . ? O4 C11 C12 122.3(6) . . ? O4 C11 C10 120.5(6) . . ? C12 C11 C10 117.2(6) . . ? C13 C12 C3 119.6(6) . . ? C13 C12 C11 119.2(6) . . ? C3 C12 C11 121.2(6) . . ? C12 C13 C14 121.0(6) . . ? C12 C13 H13 119.5 . . ? C14 C13 H13 119.5 . . ? C1 C14 C13 121.2(6) . . ? C1 C14 H14 119.4 . . ? C13 C14 H14 119.4 . . ? O5 C15 C28 124.8(6) . . ? O5 C15 C16 115.9(6) . . ? C28 C15 C16 119.3(6) . . ? O6 C16 C17 126.5(6) . . ? O6 C16 C15 112.5(5) . . ? C17 C16 C15 121.1(6) . . ? C16 C17 C26 118.2(6) . . ? C16 C17 C18 122.7(5) . . ? C26 C17 C18 119.1(6) . . ? O7 C18 C17 122.0(6) . . ? O7 C18 C19 117.7(6) . . ? C17 C18 C19 120.3(6) . . ? C20 C19 C24 120.1(6) . . ? C20 C19 C18 119.2(6) . . ? C24 C19 C18 120.6(6) . . ? C19 C20 C21 120.0(7) . . ? C19 C20 H20 120.0 . . ? C21 C20 H20 120.0 . . ? C20 C21 C22 119.5(7) . . ? C20 C21 H21 120.3 . . ? C22 C21 H21 120.3 . . ? C23 C22 C21 121.0(7) . . ? C23 C22 H22 119.5 . . ? C21 C22 H22 119.5 . . ? C22 C23 C24 119.5(7) . . ? C22 C23 H23 120.2 . . ? C24 C23 H23 120.2 . . ? C19 C24 C23 119.8(7) . . ? C19 C24 C25 120.3(6) . . ? C23 C24 C25 120.0(6) . . ? O8 C25 C26 121.1(7) . . ? O8 C25 C24 120.6(7) . . ? C26 C25 C24 118.3(6) . . ? C27 C26 C17 119.8(6) . . ? C27 C26 C25 119.7(6) . . ? C17 C26 C25 120.5(6) . . ? C26 C27 C28 122.0(6) . . ? C26 C27 H27 119.0 . . ? C28 C27 H27 119.0 . . ? C15 C28 C27 119.5(7) . . ? C15 C28 H28 120.2 . . ? C27 C28 H28 120.2 . . ? O9 C29 C31 110.3(7) . . ? O9 C29 C30 110.1(6) . . ? C31 C29 C30 114.7(7) . . ? O9 C29 H29 107.1 . . ? C31 C29 H29 107.1 . . ? C30 C29 H29 107.1 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? O10 C32 C33 109.4(6) . . ? O10 C32 C34 110.3(6) . . ? C33 C32 C34 113.7(7) . . ? O10 C32 H32 107.8 . . ? C33 C32 H32 107.8 . . ? C34 C32 H32 107.8 . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C32 C34 H34A 109.5 . . ? C32 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C32 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? O11 C35 C37 108.7(6) . . ? O11 C35 C36 109.9(6) . . ? C37 C35 C36 115.1(6) . . ? O11 C35 H35 107.6 . . ? C37 C35 H35 107.6 . . ? C36 C35 H35 107.6 . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C35 C37 H37A 109.5 . . ? C35 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C35 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? O12 C38 C39 110.4(5) . . ? O12 C38 C40 110.3(5) . . ? C39 C38 C40 114.0(5) . . ? O12 C38 H38 107.3 . . ? C39 C38 H38 107.3 . . ? C40 C38 H38 107.3 . . ? C38 C39 H39A 109.5 . . ? C38 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C38 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C38 C40 H40A 109.5 . . ? C38 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C38 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? O13 C41 C43 108.7(7) . . ? O13 C41 C42 108.5(7) . . ? C43 C41 C42 116.0(7) . . ? O13 C41 H41 107.8 . . ? C43 C41 H41 107.8 . . ? C42 C41 H41 107.8 . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? O14 C44 C46 112.0(6) . . ? O14 C44 C45 109.2(7) . . ? C46 C44 C45 114.6(6) . . ? O14 C44 H44 106.9 . . ? C46 C44 H44 106.9 . . ? C45 C44 H44 106.9 . . ? C44 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C44 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C44 C46 H46A 109.5 . . ? C44 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C44 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? O15 C47 C48 107.4(9) . . ? O15 C47 C49 107.4(8) . . ? C48 C47 C49 116.0(8) . . ? O15 C47 H47 108.6 . . ? C48 C47 H47 108.6 . . ? C49 C47 H47 108.6 . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C47 C49 H49A 109.5 . . ? C47 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C47 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? O16 C50 C63 122.8(7) . . ? O16 C50 C51 116.6(6) . . ? C63 C50 C51 120.5(7) . . ? O17 C51 C50 116.3(6) . . ? O17 C51 C52 123.5(6) . . ? C50 C51 C52 120.2(6) . . ? C51 C52 C53 122.4(6) . . ? C51 C52 C61 118.2(6) . . ? C53 C52 C61 119.4(6) . . ? O18 C53 C52 122.2(7) . . ? O18 C53 C54 117.5(6) . . ? C52 C53 C54 120.3(6) . . ? C55 C54 C59 119.5(7) . . ? C55 C54 C53 120.1(7) . . ? C59 C54 C53 120.4(7) . . ? C56 C55 C54 120.4(8) . . ? C56 C55 H55 119.8 . . ? C54 C55 H55 119.8 . . ? C55 C56 C57 120.5(8) . . ? C55 C56 H56 119.8 . . ? C57 C56 H56 119.8 . . ? C58 C57 C56 119.8(8) . . ? C58 C57 H57 120.1 . . ? C56 C57 H57 120.1 . . ? C57 C58 C59 120.9(8) . . ? C57 C58 H58 119.6 . . ? C59 C58 H58 119.6 . . ? C58 C59 C54 118.9(7) . . ? C58 C59 C60 120.6(7) . . ? C54 C59 C60 120.5(7) . . ? O19 C60 C59 121.0(7) . . ? O19 C60 C61 120.4(7) . . ? C59 C60 C61 118.6(6) . . ? C62 C61 C52 119.9(7) . . ? C62 C61 C60 119.5(7) . . ? C52 C61 C60 120.6(7) . . ? C61 C62 C63 121.4(7) . . ? C61 C62 H62 119.3 . . ? C63 C62 H62 119.3 . . ? C50 C63 C62 119.6(7) . . ? C50 C63 H63 120.2 . . ? C62 C63 H63 120.2 . . ? O20 C64 C77 124.3(7) . . ? O20 C64 C65 117.1(6) . . ? C77 C64 C65 118.6(7) . . ? O21 C65 C66 126.6(6) . . ? O21 C65 C64 111.7(6) . . ? C66 C65 C64 121.7(7) . . ? C65 C66 C75 117.2(6) . . ? C65 C66 C67 122.5(6) . . ? C75 C66 C67 120.3(7) . . ? O22 C67 C66 122.5(7) . . ? O22 C67 C68 117.5(7) . . ? C66 C67 C68 119.9(7) . . ? C69 C68 C73 119.2(7) . . ? C69 C68 C67 120.0(7) . . ? C73 C68 C67 120.8(7) . . ? C70 C69 C68 119.7(8) . . ? C70 C69 H69 120.2 . . ? C68 C69 H69 120.2 . . ? C71 C70 C69 120.5(9) . . ? C71 C70 H70 119.8 . . ? C69 C70 H70 119.8 . . ? C70 C71 C72 120.8(9) . . ? C70 C71 H71 119.6 . . ? C72 C71 H71 119.6 . . ? C71 C72 C73 119.4(9) . . ? C71 C72 H72 120.3 . . ? C73 C72 H72 120.3 . . ? C72 C73 C68 120.3(8) . . ? C72 C73 C74 119.6(8) . . ? C68 C73 C74 120.1(7) . . ? O23 C74 C75 121.9(8) . . ? O23 C74 C73 119.7(8) . . ? C75 C74 C73 118.3(7) . . ? C76 C75 C66 121.4(7) . . ? C76 C75 C74 118.1(7) . . ? C66 C75 C74 120.5(7) . . ? C75 C76 C77 120.7(7) . . ? C75 C76 H76 119.7 . . ? C77 C76 H76 119.7 . . ? C64 C77 C76 120.4(7) . . ? C64 C77 H77 119.8 . . ? C76 C77 H77 119.8 . . ? O24 C78 C79 117.7(9) . . ? O24 C78 C80 113.5(8) . . ? C79 C78 C80 117.4(8) . . ? O24 C78 H78 101.4 . . ? C79 C78 H78 101.4 . . ? C80 C78 H78 101.4 . . ? C78 C79 H79A 109.5 . . ? C78 C79 H79B 109.5 . . ? H79A C79 H79B 109.5 . . ? C78 C79 H79C 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C78 C80 H80A 109.5 . . ? C78 C80 H80B 109.5 . . ? H80A C80 H80B 109.5 . . ? C78 C80 H80C 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? O25 C81 C83 110.9(7) . . ? O25 C81 C82 110.4(6) . . ? C83 C81 C82 115.1(6) . . ? O25 C81 H81 106.7 . . ? C83 C81 H81 106.7 . . ? C82 C81 H81 106.7 . . ? C81 C82 H82A 109.5 . . ? C81 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? C81 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? C81 C83 H83A 109.5 . . ? C81 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? C81 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? O26 C84 C85 109.1(6) . . ? O26 C84 C86 109.5(6) . . ? C85 C84 C86 114.3(6) . . ? O26 C84 H84 107.9 . . ? C85 C84 H84 107.9 . . ? C86 C84 H84 107.9 . . ? C84 C85 H85A 109.5 . . ? C84 C85 H85B 109.5 . . ? H85A C85 H85B 109.5 . . ? C84 C85 H85C 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? C84 C86 H86A 109.5 . . ? C84 C86 H86B 109.5 . . ? H86A C86 H86B 109.5 . . ? C84 C86 H86C 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? O27 C87 C89 111.7(6) . . ? O27 C87 C88 109.5(6) . . ? C89 C87 C88 113.4(6) . . ? O27 C87 H87 107.3 . . ? C89 C87 H87 107.3 . . ? C88 C87 H87 107.3 . . ? C87 C88 H88A 109.5 . . ? C87 C88 H88B 109.5 . . ? H88A C88 H88B 109.5 . . ? C87 C88 H88C 109.5 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.5 . . ? C87 C89 H89A 109.5 . . ? C87 C89 H89B 109.5 . . ? H89A C89 H89B 109.5 . . ? C87 C89 H89C 109.5 . . ? H89A C89 H89C 109.5 . . ? H89B C89 H89C 109.5 . . ? O28 C90 C91 118.7(9) . . ? O28 C90 C92 109.3(10) . . ? C91 C90 C92 118.5(8) . . ? O28 C90 H90 102.5 . . ? C91 C90 H90 102.5 . . ? C92 C90 H90 102.5 . . ? C90 C91 H91A 109.5 . . ? C90 C91 H91B 109.5 . . ? H91A C91 H91B 109.5 . . ? C90 C91 H91C 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? C90 C92 H92A 109.5 . . ? C90 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? C90 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? O29 C93 C95 113.6(8) . . ? O29 C93 C94 114.3(7) . . ? C95 C93 C94 117.4(7) . . ? O29 C93 H93 103.0 . . ? C95 C93 H93 103.0 . . ? C94 C93 H93 103.0 . . ? C93 C94 H94A 109.5 . . ? C93 C94 H94B 109.5 . . ? H94A C94 H94B 109.5 . . ? C93 C94 H94C 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? C93 C95 H95A 109.5 . . ? C93 C95 H95B 109.5 . . ? H95A C95 H95B 109.5 . . ? C93 C95 H95C 109.5 . . ? H95A C95 H95C 109.5 . . ? H95B C95 H95C 109.5 . . ? O30 C96 C98 113.6(9) . . ? O30 C96 C97 118.4(8) . . ? C98 C96 C97 120.7(8) . . ? O30 C96 H96 99.1 . . ? C98 C96 H96 99.1 . . ? C97 C96 H96 99.1 . . ? C96 C97 H97A 109.5 . . ? C96 C97 H97B 109.5 . . ? H97A C97 H97B 109.5 . . ? C96 C97 H97C 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? C96 C98 H98A 109.5 . . ? C96 C98 H98B 109.5 . . ? H98A C98 H98B 109.5 . . ? C96 C98 H98C 109.5 . . ? H98A C98 H98C 109.5 . . ? H98B C98 H98C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Eu1 O6 2.337(4) . ? Eu1 O12 2.346(4) . ? Eu1 O2 2.359(4) . ? Eu1 O7 2.359(4) . ? Eu1 O1 2.400(4) . ? Eu1 Cl1 2.6802(18) . ? Eu1 Cl2 2.6978(17) . ? Eu2 O21 2.349(5) . ? Eu2 O27 2.371(4) . ? Eu2 O22 2.382(5) . ? Eu2 O17 2.390(4) . ? Eu2 O16 2.408(4) . ? Eu2 Cl3 2.656(2) . ? Eu2 Cl4 2.681(2) . ? Ti1 O9 1.738(5) . ? Ti1 O11 1.791(4) . ? Ti1 O12 1.933(4) . ? Ti1 O3 2.074(5) . ? Ti1 O2 2.094(4) . ? Ti1 O10 2.191(5) . ? Ti2 O13 1.751(5) . ? Ti2 O14 1.780(4) . ? Ti2 O5 1.939(4) . ? Ti2 O1 2.050(4) . ? Ti2 O6 2.133(4) . ? Ti2 O15 2.172(5) . ? Ti3 O25 1.739(5) . ? Ti3 O26 1.777(4) . ? Ti3 O27 1.940(5) . ? Ti3 O18 2.081(5) . ? Ti3 O17 2.093(5) . ? Ti3 O24 2.192(5) . ? Ti4 O30 1.777(5) . ? Ti4 O29 1.783(5) . ? Ti4 O20 1.926(5) . ? Ti4 O16 2.056(5) . ? Ti4 O21 2.135(5) . ? Ti4 O28 2.176(6) . ? O1 C1 1.348(7) . ? O2 C2 1.317(7) . ? O3 C4 1.237(7) . ? O4 C11 1.221(7) . ? O5 C15 1.321(7) . ? O6 C16 1.334(7) . ? O7 C18 1.250(7) . ? O8 C25 1.229(8) . ? O9 C29 1.437(7) . ? O10 C32 1.432(6) . ? O10 H1 0.8501 . ? O11 C35 1.427(6) . ? O12 C38 1.439(6) . ? O13 C41 1.409(7) . ? O14 C44 1.407(7) . ? O15 C47 1.438(7) . ? O15 H2 0.8500 . ? O16 C50 1.353(8) . ? O17 C51 1.325(7) . ? O18 C53 1.250(8) . ? O19 C60 1.229(8) . ? O20 C64 1.319(8) . ? O21 C65 1.336(8) . ? O22 C67 1.255(8) . ? O23 C74 1.226(9) . ? O24 C78 1.405(8) . ? O24 H3 0.8500 . ? O25 C81 1.419(7) . ? O26 C84 1.432(6) . ? O27 C87 1.447(6) . ? O28 C90 1.442(8) . ? O28 H4 0.8501 . ? O29 C93 1.383(7) . ? O30 C96 1.401(7) . ? C1 C14 1.366(8) . ? C1 C2 1.428(8) . ? C2 C3 1.406(8) . ? C3 C12 1.420(8) . ? C3 C4 1.444(9) . ? C4 C5 1.483(9) . ? C5 C10 1.386(9) . ? C5 C6 1.408(10) . ? C6 C7 1.369(10) . ? C6 H6 0.9500 . ? C7 C8 1.378(11) . ? C7 H7 0.9500 . ? C8 C9 1.398(11) . ? C8 H8 0.9500 . ? C9 C10 1.384(9) . ? C9 H9 0.9500 . ? C10 C11 1.491(9) . ? C11 C12 1.476(8) . ? C12 C13 1.377(9) . ? C13 C14 1.395(9) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C28 1.377(9) . ? C15 C16 1.446(8) . ? C16 C17 1.380(8) . ? C17 C26 1.443(8) . ? C17 C18 1.448(9) . ? C18 C19 1.472(8) . ? C19 C20 1.384(9) . ? C19 C24 1.398(9) . ? C20 C21 1.392(9) . ? C20 H20 0.9500 . ? C21 C22 1.396(10) . ? C21 H21 0.9500 . ? C22 C23 1.371(10) . ? C22 H22 0.9500 . ? C23 C24 1.401(9) . ? C23 H23 0.9500 . ? C24 C25 1.483(10) . ? C25 C26 1.475(10) . ? C26 C27 1.370(10) . ? C27 C28 1.403(10) . ? C27 H27 0.9500 . ? C28 H28 0.9500 . ? C29 C31 1.483(8) . ? C29 C30 1.486(7) . ? C29 H29 1.0000 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 C33 1.498(7) . ? C32 C34 1.503(7) . ? C32 H32 1.0000 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C37 1.478(7) . ? C35 C36 1.484(7) . ? C35 H35 1.0000 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 C39 1.499(7) . ? C38 C40 1.501(7) . ? C38 H38 1.0000 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 C43 1.479(8) . ? C41 C42 1.480(8) . ? C41 H41 1.0000 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C46 1.483(7) . ? C44 C45 1.501(7) . ? C44 H44 1.0000 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 C48 1.464(8) . ? C47 C49 1.494(8) . ? C47 H47 1.0000 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 C63 1.376(9) . ? C50 C51 1.407(9) . ? C51 C52 1.408(9) . ? C52 C53 1.435(9) . ? C52 C61 1.436(9) . ? C53 C54 1.474(9) . ? C54 C55 1.383(10) . ? C54 C59 1.408(9) . ? C55 C56 1.381(10) . ? C55 H55 0.9500 . ? C56 C57 1.381(11) . ? C56 H56 0.9500 . ? C57 C58 1.373(11) . ? C57 H57 0.9500 . ? C58 C59 1.395(10) . ? C58 H58 0.9500 . ? C59 C60 1.461(10) . ? C60 C61 1.481(10) . ? C61 C62 1.369(10) . ? C62 C63 1.401(10) . ? C62 H62 0.9500 . ? C63 H63 0.9500 . ? C64 C77 1.379(10) . ? C64 C65 1.434(9) . ? C65 C66 1.383(9) . ? C66 C75 1.422(10) . ? C66 C67 1.445(9) . ? C67 C68 1.469(10) . ? C68 C69 1.392(10) . ? C68 C73 1.405(10) . ? C69 C70 1.385(10) . ? C69 H69 0.9500 . ? C70 C71 1.373(12) . ? C70 H70 0.9500 . ? C71 C72 1.378(12) . ? C71 H71 0.9500 . ? C72 C73 1.384(10) . ? C72 H72 0.9500 . ? C73 C74 1.488(11) . ? C74 C75 1.482(10) . ? C75 C76 1.371(10) . ? C76 C77 1.390(10) . ? C76 H76 0.9500 . ? C77 H77 0.9500 . ? C78 C79 1.454(8) . ? C78 C80 1.477(8) . ? C78 H78 1.0000 . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? C80 H80A 0.9800 . ? C80 H80B 0.9800 . ? C80 H80C 0.9800 . ? C81 C83 1.471(7) . ? C81 C82 1.499(7) . ? C81 H81 1.0000 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C84 C85 1.487(7) . ? C84 C86 1.492(7) . ? C84 H84 1.0000 . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C87 C89 1.496(7) . ? C87 C88 1.499(7) . ? C87 H87 1.0000 . ? C88 H88A 0.9800 . ? C88 H88B 0.9800 . ? C88 H88C 0.9800 . ? C89 H89A 0.9800 . ? C89 H89B 0.9800 . ? C89 H89C 0.9800 . ? C90 C91 1.453(8) . ? C90 C92 1.462(8) . ? C90 H90 1.0000 . ? C91 H91A 0.9800 . ? C91 H91B 0.9800 . ? C91 H91C 0.9800 . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C93 C95 1.466(8) . ? C93 C94 1.470(8) . ? C93 H93 1.0000 . ? C94 H94A 0.9800 . ? C94 H94B 0.9800 . ? C94 H94C 0.9800 . ? C95 H95A 0.9800 . ? C95 H95B 0.9800 . ? C95 H95C 0.9800 . ? C96 C98 1.443(8) . ? C96 C97 1.449(8) . ? C96 H96 1.0000 . ? C97 H97A 0.9800 . ? C97 H97B 0.9800 . ? C97 H97C 0.9800 . ? C98 H98A 0.9800 . ? C98 H98B 0.9800 . ? C98 H98C 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O11 Ti1 O9 C29 177.6(19) . . . . ? O12 Ti1 O9 C29 70.6(19) . . . . ? O3 Ti1 O9 C29 -88.7(19) . . . . ? O2 Ti1 O9 C29 -8.7(19) . . . . ? O9 Ti1 O11 C35 9.9(6) . . . . ? O12 Ti1 O11 C35 114.5(6) . . . . ? O3 Ti1 O11 C35 -83.6(6) . . . . ? O2 Ti1 O11 C35 -145.0(7) . . . . ? O10 Ti1 O11 C35 -162.0(6) . . . . ? O14 Ti2 O13 C41 167.9(15) . . . . ? O5 Ti2 O13 C41 68.8(16) . . . . ? O1 Ti2 O13 C41 -84.9(15) . . . . ? O6 Ti2 O13 C41 -8.9(16) . . . . ? O13 Ti2 O14 C44 -18.2(7) . . . . ? O5 Ti2 O14 C44 82.4(7) . . . . ? O1 Ti2 O14 C44 -114.1(7) . . . . ? O6 Ti2 O14 C44 150.2(7) . . . . ? O15 Ti2 O14 C44 166.9(7) . . . . ? O25 Ti3 O26 C84 10.0(7) . . . . ? O27 Ti3 O26 C84 113.7(7) . . . . ? O18 Ti3 O26 C84 -82.0(7) . . . . ? O17 Ti3 O26 C84 -139.9(9) . . . . ? O24 Ti3 O26 C84 -161.5(7) . . . . ? O30 Ti4 O29 C93 126.0(17) . . . . ? O20 Ti4 O29 C93 28.4(17) . . . . ? O16 Ti4 O29 C93 -124.7(17) . . . . ? O21 Ti4 O29 C93 -48.9(17) . . . . ? O29 Ti4 O30 C96 -33.9(9) . . . . ? O20 Ti4 O30 C96 64.9(9) . . . . ? O16 Ti4 O30 C96 -128.2(9) . . . . ? O21 Ti4 O30 C96 121.8(12) . . . . ? O28 Ti4 O30 C96 152.6(9) . . . . ? Ti2 O1 C1 C14 -0.7(9) . . . . ? Eu1 O1 C1 C14 -168.1(5) . . . . ? Ti2 O1 C1 C2 178.6(4) . . . . ? Eu1 O1 C1 C2 11.3(7) . . . . ? Ti1 O2 C2 C3 -8.3(10) . . . . ? Eu1 O2 C2 C3 165.7(5) . . . . ? Ti1 O2 C2 C1 173.9(4) . . . . ? Eu1 O2 C2 C1 -12.1(7) . . . . ? O1 C1 C2 O2 0.2(8) . . . . ? C14 C1 C2 O2 179.6(6) . . . . ? O1 C1 C2 C3 -177.6(5) . . . . ? C14 C1 C2 C3 1.8(10) . . . . ? O2 C2 C3 C12 179.8(6) . . . . ? C1 C2 C3 C12 -2.5(9) . . . . ? O2 C2 C3 C4 0.5(10) . . . . ? C1 C2 C3 C4 178.2(6) . . . . ? Ti1 O3 C4 C3 -6.5(12) . . . . ? Ti1 O3 C4 C5 172.7(5) . . . . ? C2 C3 C4 O3 6.6(11) . . . . ? C12 C3 C4 O3 -172.7(6) . . . . ? C2 C3 C4 C5 -172.7(6) . . . . ? C12 C3 C4 C5 8.0(10) . . . . ? O3 C4 C5 C10 173.1(7) . . . . ? C3 C4 C5 C10 -7.6(10) . . . . ? O3 C4 C5 C6 -7.1(10) . . . . ? C3 C4 C5 C6 172.2(7) . . . . ? C10 C5 C6 C7 0.3(13) . . . . ? C4 C5 C6 C7 -179.5(8) . . . . ? C5 C6 C7 C8 -1.6(15) . . . . ? C6 C7 C8 C9 0.7(16) . . . . ? C7 C8 C9 C10 1.6(14) . . . . ? C8 C9 C10 C5 -2.9(12) . . . . ? C8 C9 C10 C11 178.7(7) . . . . ? C6 C5 C10 C9 2.0(11) . . . . ? C4 C5 C10 C9 -178.3(7) . . . . ? C6 C5 C10 C11 -179.7(7) . . . . ? C4 C5 C10 C11 0.1(11) . . . . ? C9 C10 C11 O4 4.8(11) . . . . ? C5 C10 C11 O4 -173.5(7) . . . . ? C9 C10 C11 C12 -174.8(7) . . . . ? C5 C10 C11 C12 6.8(10) . . . . ? C2 C3 C12 C13 1.2(10) . . . . ? C4 C3 C12 C13 -179.5(6) . . . . ? C2 C3 C12 C11 179.7(6) . . . . ? C4 C3 C12 C11 -1.0(10) . . . . ? O4 C11 C12 C13 -7.5(10) . . . . ? C10 C11 C12 C13 172.2(6) . . . . ? O4 C11 C12 C3 174.0(6) . . . . ? C10 C11 C12 C3 -6.4(9) . . . . ? C3 C12 C13 C14 1.0(10) . . . . ? C11 C12 C13 C14 -177.5(6) . . . . ? O1 C1 C14 C13 179.8(6) . . . . ? C2 C1 C14 C13 0.4(10) . . . . ? C12 C13 C14 C1 -1.8(11) . . . . ? Ti2 O5 C15 C28 -175.8(6) . . . . ? Ti2 O5 C15 C16 3.0(8) . . . . ? Ti2 O6 C16 C17 177.4(5) . . . . ? Eu1 O6 C16 C17 18.5(10) . . . . ? Ti2 O6 C16 C15 -3.9(7) . . . . ? Eu1 O6 C16 C15 -162.9(4) . . . . ? O5 C15 C16 O6 0.9(8) . . . . ? C28 C15 C16 O6 179.8(6) . . . . ? O5 C15 C16 C17 179.7(6) . . . . ? C28 C15 C16 C17 -1.5(10) . . . . ? O6 C16 C17 C26 179.1(6) . . . . ? C15 C16 C17 C26 0.6(9) . . . . ? O6 C16 C17 C18 1.1(10) . . . . ? C15 C16 C17 C18 -177.5(6) . . . . ? Eu1 O7 C18 C17 -8.7(10) . . . . ? Eu1 O7 C18 C19 172.9(4) . . . . ? C16 C17 C18 O7 -6.3(10) . . . . ? C26 C17 C18 O7 175.7(6) . . . . ? C16 C17 C18 C19 172.1(6) . . . . ? C26 C17 C18 C19 -5.9(9) . . . . ? O7 C18 C19 C20 5.5(9) . . . . ? C17 C18 C19 C20 -172.9(6) . . . . ? O7 C18 C19 C24 -175.2(6) . . . . ? C17 C18 C19 C24 6.4(9) . . . . ? C24 C19 C20 C21 -0.1(10) . . . . ? C18 C19 C20 C21 179.2(6) . . . . ? C19 C20 C21 C22 0.1(11) . . . . ? C20 C21 C22 C23 -0.3(11) . . . . ? C21 C22 C23 C24 0.5(11) . . . . ? C20 C19 C24 C23 0.3(10) . . . . ? C18 C19 C24 C23 -178.9(6) . . . . ? C20 C19 C24 C25 -179.4(6) . . . . ? C18 C19 C24 C25 1.3(10) . . . . ? C22 C23 C24 C19 -0.5(10) . . . . ? C22 C23 C24 C25 179.2(7) . . . . ? C19 C24 C25 O8 171.4(7) . . . . ? C23 C24 C25 O8 -8.4(11) . . . . ? C19 C24 C25 C26 -9.0(10) . . . . ? C23 C24 C25 C26 171.2(6) . . . . ? C16 C17 C26 C27 1.1(10) . . . . ? C18 C17 C26 C27 179.2(6) . . . . ? C16 C17 C26 C25 179.9(6) . . . . ? C18 C17 C26 C25 -2.0(10) . . . . ? O8 C25 C26 C27 7.8(11) . . . . ? C24 C25 C26 C27 -171.8(7) . . . . ? O8 C25 C26 C17 -171.0(7) . . . . ? C24 C25 C26 C17 9.4(10) . . . . ? C17 C26 C27 C28 -2.0(11) . . . . ? C25 C26 C27 C28 179.2(7) . . . . ? O5 C15 C28 C27 179.4(7) . . . . ? C16 C15 C28 C27 0.7(11) . . . . ? C26 C27 C28 C15 1.1(12) . . . . ? Ti1 O9 C29 C31 162.0(16) . . . . ? Ti1 O9 C29 C30 34(2) . . . . ? Ti1 O10 C32 C33 -104.8(7) . . . . ? Ti1 O10 C32 C34 129.4(6) . . . . ? Ti1 O11 C35 C37 -161.1(6) . . . . ? Ti1 O11 C35 C36 72.2(9) . . . . ? Ti1 O12 C38 C39 77.3(7) . . . . ? Eu1 O12 C38 C39 -116.6(5) . . . . ? Ti1 O12 C38 C40 -49.5(7) . . . . ? Eu1 O12 C38 C40 116.5(5) . . . . ? Ti2 O13 C41 C43 -171.7(13) . . . . ? Ti2 O13 C41 C42 -44.7(19) . . . . ? Ti2 O14 C44 C46 -65.0(10) . . . . ? Ti2 O14 C44 C45 167.0(5) . . . . ? Ti2 O15 C47 C48 112.6(8) . . . . ? Ti2 O15 C47 C49 -121.9(8) . . . . ? Ti4 O16 C50 C63 -21.8(10) . . . . ? Eu2 O16 C50 C63 -178.8(6) . . . . ? Ti4 O16 C50 C51 160.0(5) . . . . ? Eu2 O16 C50 C51 3.0(8) . . . . ? Ti3 O17 C51 C50 163.2(5) . . . . ? Eu2 O17 C51 C50 -6.3(8) . . . . ? Ti3 O17 C51 C52 -17.1(10) . . . . ? Eu2 O17 C51 C52 173.4(5) . . . . ? O16 C50 C51 O17 2.0(9) . . . . ? C63 C50 C51 O17 -176.2(7) . . . . ? O16 C50 C51 C52 -177.7(6) . . . . ? C63 C50 C51 C52 4.1(11) . . . . ? O17 C51 C52 C53 0.0(11) . . . . ? C50 C51 C52 C53 179.6(6) . . . . ? O17 C51 C52 C61 180.0(6) . . . . ? C50 C51 C52 C61 -0.4(10) . . . . ? Ti3 O18 C53 C52 3.4(11) . . . . ? Ti3 O18 C53 C54 -176.6(5) . . . . ? C51 C52 C53 O18 6.9(11) . . . . ? C61 C52 C53 O18 -173.1(7) . . . . ? C51 C52 C53 C54 -173.0(6) . . . . ? C61 C52 C53 C54 7.0(10) . . . . ? O18 C53 C54 C55 -4.0(10) . . . . ? C52 C53 C54 C55 175.9(7) . . . . ? O18 C53 C54 C59 175.8(7) . . . . ? C52 C53 C54 C59 -4.3(10) . . . . ? C59 C54 C55 C56 2.4(11) . . . . ? C53 C54 C55 C56 -177.9(7) . . . . ? C54 C55 C56 C57 -2.2(13) . . . . ? C55 C56 C57 C58 0.3(14) . . . . ? C56 C57 C58 C59 1.3(13) . . . . ? C57 C58 C59 C54 -1.1(12) . . . . ? C57 C58 C59 C60 179.4(8) . . . . ? C55 C54 C59 C58 -0.7(11) . . . . ? C53 C54 C59 C58 179.5(7) . . . . ? C55 C54 C59 C60 178.7(7) . . . . ? C53 C54 C59 C60 -1.0(10) . . . . ? C58 C59 C60 O19 3.4(11) . . . . ? C54 C59 C60 O19 -176.1(7) . . . . ? C58 C59 C60 C61 -177.1(7) . . . . ? C54 C59 C60 C61 3.5(10) . . . . ? C51 C52 C61 C62 -2.2(10) . . . . ? C53 C52 C61 C62 177.8(7) . . . . ? C51 C52 C61 C60 175.5(6) . . . . ? C53 C52 C61 C60 -4.5(10) . . . . ? O19 C60 C61 C62 -3.4(11) . . . . ? C59 C60 C61 C62 177.0(7) . . . . ? O19 C60 C61 C52 178.8(7) . . . . ? C59 C60 C61 C52 -0.7(10) . . . . ? C52 C61 C62 C63 1.2(12) . . . . ? C60 C61 C62 C63 -176.6(7) . . . . ? O16 C50 C63 C62 176.7(7) . . . . ? C51 C50 C63 C62 -5.2(12) . . . . ? C61 C62 C63 C50 2.5(12) . . . . ? Ti4 O20 C64 C77 176.7(6) . . . . ? Ti4 O20 C64 C65 -2.4(9) . . . . ? Ti4 O21 C65 C66 -179.9(6) . . . . ? Eu2 O21 C65 C66 5.3(11) . . . . ? Ti4 O21 C65 C64 -0.2(7) . . . . ? Eu2 O21 C65 C64 -175.0(5) . . . . ? O20 C64 C65 O21 1.5(9) . . . . ? C77 C64 C65 O21 -177.5(6) . . . . ? O20 C64 C65 C66 -178.7(6) . . . . ? C77 C64 C65 C66 2.2(11) . . . . ? O21 C65 C66 C75 177.0(6) . . . . ? C64 C65 C66 C75 -2.7(10) . . . . ? O21 C65 C66 C67 -2.7(11) . . . . ? C64 C65 C66 C67 177.6(7) . . . . ? Eu2 O22 C67 C66 -1.2(12) . . . . ? Eu2 O22 C67 C68 -179.9(5) . . . . ? C65 C66 C67 O22 0.7(11) . . . . ? C75 C66 C67 O22 -178.9(7) . . . . ? C65 C66 C67 C68 179.4(7) . . . . ? C75 C66 C67 C68 -0.3(10) . . . . ? O22 C67 C68 C69 -2.8(11) . . . . ? C66 C67 C68 C69 178.5(7) . . . . ? O22 C67 C68 C73 177.2(7) . . . . ? C66 C67 C68 C73 -1.5(11) . . . . ? C73 C68 C69 C70 -0.8(12) . . . . ? C67 C68 C69 C70 179.3(7) . . . . ? C68 C69 C70 C71 -0.6(13) . . . . ? C69 C70 C71 C72 1.6(14) . . . . ? C70 C71 C72 C73 -1.1(14) . . . . ? C71 C72 C73 C68 -0.3(12) . . . . ? C71 C72 C73 C74 178.3(8) . . . . ? C69 C68 C73 C72 1.2(12) . . . . ? C67 C68 C73 C72 -178.8(7) . . . . ? C69 C68 C73 C74 -177.3(7) . . . . ? C67 C68 C73 C74 2.7(11) . . . . ? C72 C73 C74 O23 -0.8(12) . . . . ? C68 C73 C74 O23 177.8(7) . . . . ? C72 C73 C74 C75 179.4(7) . . . . ? C68 C73 C74 C75 -2.1(11) . . . . ? C65 C66 C75 C76 1.1(11) . . . . ? C67 C66 C75 C76 -179.2(7) . . . . ? C65 C66 C75 C74 -178.9(7) . . . . ? C67 C66 C75 C74 0.8(10) . . . . ? O23 C74 C75 C76 0.5(12) . . . . ? C73 C74 C75 C76 -179.6(7) . . . . ? O23 C74 C75 C66 -179.5(7) . . . . ? C73 C74 C75 C66 0.3(10) . . . . ? C66 C75 C76 C77 1.1(12) . . . . ? C74 C75 C76 C77 -178.9(7) . . . . ? O20 C64 C77 C76 -178.9(7) . . . . ? C65 C64 C77 C76 0.1(11) . . . . ? C75 C76 C77 C64 -1.7(12) . . . . ? Ti3 O24 C78 C79 38.0(16) . . . . ? Ti3 O24 C78 C80 -179.3(6) . . . . ? Ti3 O26 C84 C85 -156.9(6) . . . . ? Ti3 O26 C84 C86 77.3(9) . . . . ? Ti3 O27 C87 C89 -51.9(8) . . . . ? Eu2 O27 C87 C89 123.7(5) . . . . ? Ti3 O27 C87 C88 74.6(7) . . . . ? Eu2 O27 C87 C88 -109.8(6) . . . . ? Ti4 O28 C90 C91 -142.9(9) . . . . ? Ti4 O28 C90 C92 77.1(13) . . . . ? Ti4 O29 C93 C95 5(2) . . . . ? Ti4 O29 C93 C94 -133.4(13) . . . . ? Ti4 O30 C96 C98 -85.5(15) . . . . ? Ti4 O30 C96 C97 124.2(10) . . . . ?