# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_Eu(dbm)3H2O _database_code_depnum_ccdc_archive 'CCDC 859923' #TrackingRef 'Eu(dbm)3H2O.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C45 H35 Eu O7' _chemical_formula_sum 'C45 H35 Eu O7' _chemical_formula_weight 837.67 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting TRIGONAL _symmetry_space_group_name_H-M 'R 3' _symmetry_space_group_name_Hall 'R 3' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' _cell_length_a 22.551(3) _cell_length_b 22.551(3) _cell_length_c 6.3892(15) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 2813.8(9) _cell_formula_units_Z 3 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 2042 _cell_measurement_theta_min 3.123 _cell_measurement_theta_max 26.283 _exptl_crystal_description block _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.483 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1266 _exptl_absorpt_coefficient_mu 1.724 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.568 _exptl_absorpt_correction_T_max 0.667 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Aepex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5160 _diffrn_reflns_av_R_equivalents 0.1029 _diffrn_reflns_av_sigmaI/netI 0.0814 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 3.13 _diffrn_reflns_theta_max 26.00 _reflns_number_total 2276 _reflns_number_gt 1980 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.07(3) _refine_ls_number_reflns 2276 _refine_ls_number_parameters 160 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.0583 _refine_ls_R_factor_gt 0.0514 _refine_ls_wR_factor_ref 0.1108 _refine_ls_wR_factor_gt 0.1072 _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_restrained_S_all 1.007 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O3 O 0.6667 0.3333 -0.2034(14) 0.077(2) Uani 1 3 d S . . H3A H 0.6601 0.2979 -0.2699 0.093 Uiso 0.33 1 d PR . . H3B H 0.6732 0.3688 -0.2699 0.093 Uiso 0.33 1 d PR . . C1 C 0.7560(4) 0.2519(4) 0.1475(12) 0.0684(19) Uani 1 1 d . . . C2 C 0.7261(4) 0.2099(4) 0.3206(13) 0.073(2) Uani 1 1 d . . . H2 H 0.7419 0.1804 0.3581 0.088 Uiso 1 1 calc R . . C3 C 0.6747(4) 0.2089(4) 0.4405(12) 0.0630(17) Uani 1 1 d . . . C4 C 0.6469(4) 0.1601(4) 0.6230(13) 0.070(2) Uani 1 1 d D . . C5 C 0.6692(7) 0.1167(7) 0.682(2) 0.132(5) Uani 1 1 d D . . H5 H 0.7039 0.1160 0.6055 0.158 Uiso 1 1 calc R . . C6 C 0.6427(7) 0.0744(8) 0.849(2) 0.140(6) Uani 1 1 d D . . H6 H 0.6592 0.0451 0.8815 0.168 Uiso 1 1 calc R . . C7 C 0.5935(6) 0.0733(5) 0.970(2) 0.111(4) Uani 1 1 d D . . H7 H 0.5739 0.0424 1.0801 0.133 Uiso 1 1 calc R . . C8 C 0.5740(7) 0.1195(6) 0.9240(18) 0.124(5) Uani 1 1 d D . . H8 H 0.5420 0.1228 1.0080 0.149 Uiso 1 1 calc R . . C9 C 0.6007(6) 0.1610(5) 0.7558(16) 0.106(4) Uani 1 1 d D . . H9 H 0.5863 0.1924 0.7297 0.127 Uiso 1 1 calc R . . C10 C 0.8125(4) 0.2479(4) 0.0359(14) 0.071(2) Uani 1 1 d . . . C11 C 0.8491(5) 0.2204(5) 0.1261(18) 0.092(3) Uani 1 1 d . . . H11 H 0.8381 0.2020 0.2601 0.110 Uiso 1 1 calc R . . C12 C 0.9026(5) 0.2203(6) 0.017(2) 0.105(3) Uani 1 1 d . . . H12 H 0.9265 0.2010 0.0772 0.126 Uiso 1 1 calc R . . C13 C 0.9197(6) 0.2476(6) -0.175(2) 0.106(4) Uani 1 1 d . . . H13 H 0.9564 0.2488 -0.2444 0.128 Uiso 1 1 calc R . . C14 C 0.8832(6) 0.2741(5) -0.268(2) 0.102(3) Uani 1 1 d . . . H14 H 0.8941 0.2918 -0.4034 0.122 Uiso 1 1 calc R . . C15 C 0.8306(5) 0.2741(5) -0.1611(15) 0.085(3) Uani 1 1 d . . . H15 H 0.8064 0.2926 -0.2248 0.102 Uiso 1 1 calc R . . Eu1 Eu 0.6667 0.3333 0.17483(13) 0.0663(2) Uani 1 3 d S . . O1 O 0.6509(3) 0.2479(3) 0.4166(9) 0.0721(14) Uani 1 1 d . . . O2 O 0.7393(3) 0.2935(3) 0.0768(10) 0.0739(14) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O3 0.093(4) 0.093(4) 0.045(5) 0.000 0.000 0.047(2) C1 0.068(4) 0.078(5) 0.052(4) -0.002(4) 0.006(3) 0.031(4) C2 0.074(5) 0.081(5) 0.069(5) 0.004(4) 0.012(4) 0.042(4) C3 0.067(4) 0.059(4) 0.059(4) -0.002(3) 0.001(3) 0.028(3) C4 0.069(4) 0.062(4) 0.082(6) 0.008(4) 0.014(4) 0.034(4) C5 0.149(11) 0.149(11) 0.143(11) 0.072(10) 0.073(10) 0.109(10) C6 0.162(12) 0.161(12) 0.147(12) 0.091(10) 0.075(10) 0.118(11) C7 0.107(8) 0.092(7) 0.132(9) 0.047(7) 0.039(7) 0.049(6) C8 0.145(10) 0.120(9) 0.127(10) 0.064(8) 0.076(8) 0.081(8) C9 0.131(9) 0.092(7) 0.122(9) 0.041(6) 0.052(7) 0.076(7) C10 0.062(4) 0.064(4) 0.079(5) -0.014(4) 0.005(4) 0.025(4) C11 0.079(5) 0.109(7) 0.092(6) -0.018(5) 0.003(5) 0.051(5) C12 0.077(6) 0.120(8) 0.122(9) -0.025(7) 0.006(6) 0.052(6) C13 0.086(6) 0.091(7) 0.126(10) -0.020(6) 0.042(7) 0.032(5) C14 0.104(7) 0.080(6) 0.104(8) 0.004(5) 0.038(6) 0.032(6) C15 0.091(6) 0.073(5) 0.082(6) 0.005(5) 0.025(5) 0.034(5) Eu1 0.0719(2) 0.0719(2) 0.0551(3) 0.000 0.000 0.03594(12) O1 0.080(3) 0.086(4) 0.062(3) 0.020(3) 0.021(3) 0.050(3) O2 0.080(3) 0.087(4) 0.064(3) 0.004(3) 0.016(3) 0.048(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 O3 Eu1 2.417(9) . ? O3 H3A 0.8501 . ? O3 H3B 0.8499 . ? C1 O2 1.256(10) . ? C1 C2 1.391(11) . ? C1 C10 1.502(11) . ? C2 C3 1.381(11) . ? C2 H2 0.9300 . ? C3 O1 1.248(9) . ? C3 C4 1.508(11) . ? C4 C9 1.352(8) . ? C4 C5 1.359(8) . ? C5 C6 1.356(9) . ? C5 H5 0.9300 . ? C6 C7 1.342(9) . ? C6 H6 0.9300 . ? C7 C8 1.352(8) . ? C7 H7 0.9300 . ? C8 C9 1.353(8) . ? C8 H8 0.9300 . ? C9 H9 0.9300 . ? C10 C15 1.363(13) . ? C10 C11 1.381(13) . ? C11 C12 1.396(14) . ? C11 H11 0.9300 . ? C12 C13 1.335(17) . ? C12 H12 0.9300 . ? C13 C14 1.372(17) . ? C13 H13 0.9300 . ? C14 C15 1.371(14) . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? Eu1 O2 2.314(5) . ? Eu1 O2 2.314(5) 3_665 ? Eu1 O2 2.314(5) 2_655 ? Eu1 O1 2.353(5) . ? Eu1 O1 2.353(5) 2_655 ? Eu1 O1 2.353(5) 3_665 ? 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 Eu1 O3 H3A 120.0 . . ? Eu1 O3 H3B 120.0 . . ? H3A O3 H3B 120.0 . . ? O2 C1 C2 124.7(7) . . ? O2 C1 C10 117.0(7) . . ? C2 C1 C10 118.3(8) . . ? C3 C2 C1 124.7(8) . . ? C3 C2 H2 117.6 . . ? C1 C2 H2 117.6 . . ? O1 C3 C2 125.0(7) . . ? O1 C3 C4 116.2(6) . . ? C2 C3 C4 118.7(7) . . ? C9 C4 C5 113.7(8) . . ? C9 C4 C3 121.0(7) . . ? C5 C4 C3 125.0(7) . . ? C6 C5 C4 122.3(9) . . ? C6 C5 H5 118.9 . . ? C4 C5 H5 118.9 . . ? C7 C6 C5 122.5(10) . . ? C7 C6 H6 118.8 . . ? C5 C6 H6 118.8 . . ? C6 C7 C8 116.4(9) . . ? C6 C7 H7 121.8 . . ? C8 C7 H7 121.8 . . ? C7 C8 C9 120.2(9) . . ? C7 C8 H8 119.9 . . ? C9 C8 H8 119.9 . . ? C4 C9 C8 124.6(8) . . ? C4 C9 H9 117.7 . . ? C8 C9 H9 117.7 . . ? C15 C10 C11 117.7(8) . . ? C15 C10 C1 119.4(8) . . ? C11 C10 C1 122.9(8) . . ? C10 C11 C12 120.2(11) . . ? C10 C11 H11 119.9 . . ? C12 C11 H11 119.9 . . ? C13 C12 C11 120.5(11) . . ? C13 C12 H12 119.7 . . ? C11 C12 H12 119.7 . . ? C12 C13 C14 120.2(10) . . ? C12 C13 H13 119.9 . . ? C14 C13 H13 119.9 . . ? C15 C14 C13 119.3(11) . . ? C15 C14 H14 120.4 . . ? C13 C14 H14 120.4 . . ? C10 C15 C14 122.2(11) . . ? C10 C15 H15 118.9 . . ? C14 C15 H15 118.9 . . ? O2 Eu1 O2 112.96(14) . 3_665 ? O2 Eu1 O2 112.96(14) . 2_655 ? O2 Eu1 O2 112.96(14) 3_665 2_655 ? O2 Eu1 O1 72.9(2) . . ? O2 Eu1 O1 86.3(2) 3_665 . ? O2 Eu1 O1 153.1(2) 2_655 . ? O2 Eu1 O1 86.3(2) . 2_655 ? O2 Eu1 O1 153.1(2) 3_665 2_655 ? O2 Eu1 O1 72.9(2) 2_655 2_655 ? O1 Eu1 O1 81.6(2) . 2_655 ? O2 Eu1 O1 153.1(2) . 3_665 ? O2 Eu1 O1 72.9(2) 3_665 3_665 ? O2 Eu1 O1 86.3(2) 2_655 3_665 ? O1 Eu1 O1 81.6(2) . 3_665 ? O1 Eu1 O1 81.6(2) 2_655 3_665 ? O2 Eu1 O3 74.29(16) . . ? O2 Eu1 O3 74.29(16) 3_665 . ? O2 Eu1 O3 74.29(16) 2_655 . ? O1 Eu1 O3 131.04(16) . . ? O1 Eu1 O3 131.04(16) 2_655 . ? O1 Eu1 O3 131.04(16) 3_665 . ? C3 O1 Eu1 135.6(5) . . ? C1 O2 Eu1 136.7(5) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.765 _refine_diff_density_min -0.513 _refine_diff_density_rms 0.080 data_L4R _database_code_depnum_ccdc_archive 'CCDC 859924' #TrackingRef 'L4R.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H30 N4' _chemical_formula_sum 'C28 H30 N4' _chemical_formula_weight 422.56 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1) _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 7.0760(5) _cell_length_b 8.8805(7) _cell_length_c 19.0843(13) _cell_angle_alpha 90.00 _cell_angle_beta 91.697(7) _cell_angle_gamma 90.00 _cell_volume 1198.70(15) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 1344 _cell_measurement_theta_min 3.1973 _cell_measurement_theta_max 26.3111 _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.171 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 452 _exptl_absorpt_coefficient_mu 0.070 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.981 _exptl_absorpt_correction_T_max 0.984 _exptl_absorpt_process_details 'SADABS, Bruker(2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4971 _diffrn_reflns_av_R_equivalents 0.0219 _diffrn_reflns_av_sigmaI/netI 0.0756 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.20 _diffrn_reflns_theta_max 25.99 _reflns_number_total 3967 _reflns_number_gt 1962 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0(3) _chemical_absolute_configuration unk _refine_ls_number_reflns 3967 _refine_ls_number_parameters 293 _refine_ls_number_restraints 5 _refine_ls_R_factor_all 0.1036 _refine_ls_R_factor_gt 0.0482 _refine_ls_wR_factor_ref 0.0863 _refine_ls_wR_factor_gt 0.0813 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.033 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.0254(5) 0.6230(4) 0.31597(15) 0.0502(9) Uani 1 1 d . . . C2 C 0.0925(5) 0.7678(4) 0.32884(16) 0.0641(10) Uani 1 1 d . . . H2 H 0.2173 0.7919 0.3197 0.077 Uiso 1 1 calc R . . C3 C -0.0269(6) 0.8759(4) 0.35529(17) 0.0615(10) Uani 1 1 d . . . C4 C -0.2112(5) 0.8361(4) 0.36833(16) 0.0567(10) Uani 1 1 d . . . C5 C -0.2634(5) 0.6890(5) 0.35504(15) 0.0666(11) Uani 1 1 d . . . H5 H -0.3869 0.6617 0.3646 0.080 Uiso 1 1 calc R . . C6 C 0.0328(6) 1.0384(4) 0.3672(2) 0.0945(13) Uani 1 1 d . . . H6A H 0.1317 1.0434 0.4034 0.113 Uiso 1 1 calc R . . H6B H 0.0817 1.0801 0.3244 0.113 Uiso 1 1 calc R . . C7 C -0.1387(7) 1.1285(4) 0.3894(2) 0.0981(14) Uani 1 1 d . . . H7 H -0.1146 1.2364 0.3960 0.118 Uiso 1 1 calc R . . C8 C -0.3090(8) 1.0930(5) 0.3420(2) 0.1157(18) Uani 1 1 d . . . H8A H -0.2780 1.0654 0.2945 0.139 Uiso 1 1 calc R . . H8B H -0.4081 1.1685 0.3425 0.139 Uiso 1 1 calc R . . C9 C -0.3408(5) 0.9583(5) 0.39107(18) 0.0807(12) Uani 1 1 d . . . H9 H -0.4725 0.9295 0.3984 0.097 Uiso 1 1 calc R . . C10 C -0.2422(6) 1.0536(5) 0.4502(2) 0.0862(12) Uani 1 1 d . . . C11 C -0.1281(6) 0.9724(5) 0.50659(18) 0.1213(17) Uani 1 1 d . . . H11A H -0.2121 0.9231 0.5378 0.182 Uiso 1 1 calc R . . H11B H -0.0514 1.0437 0.5324 0.182 Uiso 1 1 calc R . . H11C H -0.0483 0.8989 0.4854 0.182 Uiso 1 1 calc R . . C12 C -0.3851(6) 1.1583(5) 0.4843(2) 0.140(2) Uani 1 1 d . . . H12A H -0.4626 1.2056 0.4485 0.210 Uiso 1 1 calc R . . H12B H -0.3187 1.2341 0.5111 0.210 Uiso 1 1 calc R . . H12C H -0.4634 1.1008 0.5146 0.210 Uiso 1 1 calc R . . C13 C 0.1442(5) 0.5107(4) 0.28178(15) 0.0486(9) Uani 1 1 d . . . C14 C 0.0679(5) 0.3868(4) 0.24620(18) 0.0640(10) Uani 1 1 d . . . H14 H -0.0621 0.3720 0.2466 0.077 Uiso 1 1 calc R . . C15 C 0.4330(5) 0.4294(4) 0.24958(17) 0.0695(11) Uani 1 1 d U . . H15 H 0.5639 0.4388 0.2514 0.083 Uiso 1 1 calc R . . C16 C 0.3547(5) 0.3117(4) 0.21165(16) 0.0489(9) Uani 1 1 d U . . C17 C 0.4723(5) 0.2055(4) 0.17296(16) 0.0476(9) Uani 1 1 d . . . C18 C 0.3990(5) 0.0737(4) 0.14532(18) 0.0666(10) Uani 1 1 d . . . H18 H 0.2726 0.0495 0.1512 0.080 Uiso 1 1 calc R . . C19 C 0.5132(5) -0.0215(4) 0.10922(17) 0.0606(9) Uani 1 1 d . . . C20 C 0.7000(5) 0.0143(3) 0.10206(15) 0.0529(9) Uani 1 1 d U . . C21 C 0.7596(5) 0.1464(4) 0.13129(16) 0.0662(10) Uani 1 1 d U . . H21 H 0.8862 0.1719 0.1268 0.079 Uiso 1 1 calc R . . C22 C 0.4450(5) -0.1679(4) 0.0749(2) 0.0914(13) Uani 1 1 d U . . H22A H 0.3931 -0.2331 0.1102 0.110 Uiso 1 1 calc R . . H22B H 0.3450 -0.1456 0.0405 0.110 Uiso 1 1 calc R . . C23 C 0.6031(5) -0.2481(4) 0.03953(19) 0.0784(11) Uani 1 1 d U . . H23 H 0.5672 -0.3424 0.0159 0.094 Uiso 1 1 calc R . . C24 C 0.7106(6) -0.1379(4) -0.00466(18) 0.0925(14) Uani 1 1 d . . . H24A H 0.6341 -0.0567 -0.0242 0.111 Uiso 1 1 calc R . . H24B H 0.7871 -0.1845 -0.0400 0.111 Uiso 1 1 calc R . . C25 C 0.8203(5) -0.0971(4) 0.06380(17) 0.0711(11) Uani 1 1 d . . . H25 H 0.9541 -0.0712 0.0595 0.085 Uiso 1 1 calc R . . C26 C 0.7765(5) -0.2583(4) 0.08847(18) 0.0707(10) Uani 1 1 d U . . C27 C 0.7630(7) -0.2822(5) 0.16606(18) 0.1178(17) Uani 1 1 d . . . H27A H 0.8704 -0.2371 0.1898 0.177 Uiso 1 1 calc R . . H27B H 0.7608 -0.3882 0.1759 0.177 Uiso 1 1 calc R . . H27C H 0.6492 -0.2365 0.1821 0.177 Uiso 1 1 calc R . . C28 C 0.9247(6) -0.3699(4) 0.0596(2) 0.1114(16) Uani 1 1 d . . . H28A H 0.9379 -0.3529 0.0103 0.167 Uiso 1 1 calc R . . H28B H 0.8834 -0.4714 0.0672 0.167 Uiso 1 1 calc R . . H28C H 1.0444 -0.3541 0.0835 0.167 Uiso 1 1 calc R . . N1 N -0.1505(4) 0.5816(3) 0.32938(13) 0.0605(8) Uani 1 1 d . . . N2 N 0.6514(4) 0.2424(3) 0.16588(14) 0.0637(8) Uani 1 1 d . . . N3 N 0.1710(4) 0.2902(3) 0.21220(15) 0.0636(9) Uani 1 1 d . . . N4 N 0.3305(4) 0.5313(3) 0.28407(14) 0.0719(9) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.051(3) 0.056(3) 0.0429(19) 0.0020(18) -0.0037(18) -0.004(2) C2 0.059(3) 0.063(3) 0.071(2) -0.010(2) 0.007(2) -0.010(2) C3 0.071(3) 0.051(2) 0.063(2) -0.0058(18) 0.008(2) 0.000(2) C4 0.060(3) 0.061(3) 0.048(2) -0.015(2) -0.005(2) 0.007(2) C5 0.049(3) 0.093(3) 0.059(2) -0.017(2) 0.0080(19) 0.001(2) C6 0.111(4) 0.059(3) 0.115(3) -0.017(3) 0.031(3) -0.005(2) C7 0.134(5) 0.055(3) 0.106(3) -0.009(2) 0.007(4) 0.024(3) C8 0.166(5) 0.094(4) 0.085(3) 0.002(3) -0.015(3) 0.069(3) C9 0.066(3) 0.100(3) 0.076(2) -0.029(3) 0.000(2) 0.022(2) C10 0.095(3) 0.089(3) 0.075(3) -0.032(3) 0.013(3) 0.012(3) C11 0.156(5) 0.141(4) 0.066(2) -0.022(3) -0.024(3) 0.019(4) C12 0.137(5) 0.151(5) 0.133(4) -0.071(4) 0.027(3) 0.021(4) C13 0.048(2) 0.048(2) 0.0492(19) -0.0028(17) -0.0033(18) -0.003(2) C14 0.047(3) 0.060(2) 0.086(3) -0.013(2) 0.000(2) -0.007(2) C15 0.036(3) 0.074(3) 0.098(3) -0.033(2) 0.004(2) -0.004(2) C16 0.041(2) 0.050(2) 0.056(2) -0.0026(16) -0.0044(18) 0.0012(18) C17 0.044(2) 0.043(2) 0.055(2) -0.0060(18) -0.0097(18) -0.0021(19) C18 0.045(2) 0.056(3) 0.098(3) -0.015(2) 0.002(2) -0.002(2) C19 0.059(3) 0.041(2) 0.081(2) -0.010(2) -0.009(2) 0.0003(19) C20 0.054(2) 0.051(2) 0.0536(19) -0.0059(16) 0.0020(18) -0.0075(18) C21 0.062(3) 0.061(2) 0.077(2) -0.0152(19) 0.016(2) -0.021(2) C22 0.069(3) 0.072(3) 0.134(3) -0.030(2) 0.004(2) -0.004(2) C23 0.076(2) 0.065(2) 0.095(3) -0.037(2) -0.0011(18) -0.011(2) C24 0.136(4) 0.081(3) 0.061(2) -0.021(2) 0.004(3) 0.009(3) C25 0.074(3) 0.066(3) 0.076(2) -0.018(2) 0.028(2) 0.004(2) C26 0.075(3) 0.055(2) 0.083(3) -0.012(2) 0.0067(18) 0.011(2) C27 0.176(5) 0.100(3) 0.078(3) 0.016(2) 0.006(3) 0.038(3) C28 0.105(4) 0.066(3) 0.165(4) -0.027(3) 0.034(3) 0.011(3) N1 0.056(2) 0.063(2) 0.0623(17) -0.0129(15) 0.0018(16) -0.0009(19) N2 0.055(2) 0.059(2) 0.0777(19) -0.0151(17) 0.0146(17) -0.0121(18) N3 0.054(2) 0.0452(19) 0.092(2) -0.0196(16) -0.0003(18) 0.0006(16) N4 0.048(2) 0.077(2) 0.090(2) -0.0284(19) -0.0025(18) -0.0063(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C1 N1 1.329(4) . ? C1 C2 1.390(4) . ? C1 C13 1.470(5) . ? C2 C3 1.384(4) . ? C2 H2 0.9300 . ? C3 C4 1.380(4) . ? C3 C6 1.519(4) . ? C4 C5 1.380(5) . ? C4 C9 1.494(4) . ? C5 N1 1.345(4) . ? C5 H5 0.9300 . ? C6 C7 1.525(5) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.518(6) . ? C7 C10 1.541(5) . ? C7 H7 0.9800 . ? C8 C9 1.540(6) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.559(5) . ? C9 H9 0.9800 . ? C10 C11 1.509(5) . ? C10 C12 1.533(5) . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 N4 1.330(4) . ? C13 C14 1.393(4) . ? C14 N3 1.310(4) . ? C14 H14 0.9300 . ? C15 N4 1.344(4) . ? C15 C16 1.378(4) . ? C15 H15 0.9300 . ? C16 N3 1.315(4) . ? C16 C17 1.471(4) . ? C17 N2 1.320(4) . ? C17 C18 1.379(4) . ? C18 C19 1.370(4) . ? C18 H18 0.9300 . ? C19 C20 1.370(4) . ? C19 C22 1.527(4) . ? C20 C21 1.360(4) . ? C20 C25 1.508(4) . ? C21 N2 1.333(4) . ? C21 H21 0.9300 . ? C22 C23 1.504(4) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 C24 1.512(5) . ? C23 C26 1.522(4) . ? C23 H23 0.9800 . ? C24 C25 1.543(4) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C25 C26 1.542(5) . ? C25 H25 0.9800 . ? C26 C27 1.502(4) . ? C26 C28 1.555(5) . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? 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 N1 C1 C2 122.6(3) . . ? N1 C1 C13 116.7(3) . . ? C2 C1 C13 120.6(3) . . ? C3 C2 C1 119.8(3) . . ? C3 C2 H2 120.1 . . ? C1 C2 H2 120.1 . . ? C2 C3 C4 118.6(3) . . ? C2 C3 C6 122.9(4) . . ? C4 C3 C6 118.4(4) . . ? C5 C4 C3 117.3(3) . . ? C5 C4 C9 125.3(4) . . ? C3 C4 C9 117.3(3) . . ? N1 C5 C4 125.4(3) . . ? N1 C5 H5 117.3 . . ? C4 C5 H5 117.3 . . ? C7 C6 C3 108.7(3) . . ? C7 C6 H6A 110.0 . . ? C3 C6 H6A 110.0 . . ? C7 C6 H6B 110.0 . . ? C3 C6 H6B 110.0 . . ? H6A C6 H6B 108.3 . . ? C8 C7 C6 110.4(3) . . ? C8 C7 C10 88.4(4) . . ? C6 C7 C10 112.5(3) . . ? C8 C7 H7 114.3 . . ? C6 C7 H7 114.3 . . ? C10 C7 H7 114.3 . . ? C7 C8 C9 85.8(3) . . ? C7 C8 H8A 114.4 . . ? C9 C8 H8A 114.4 . . ? C7 C8 H8B 114.4 . . ? C9 C8 H8B 114.4 . . ? H8A C8 H8B 111.5 . . ? C4 C9 C8 106.6(3) . . ? C4 C9 C10 109.8(3) . . ? C8 C9 C10 87.0(3) . . ? C4 C9 H9 116.5 . . ? C8 C9 H9 116.5 . . ? C10 C9 H9 116.5 . . ? C11 C10 C12 109.4(3) . . ? C11 C10 C7 119.2(4) . . ? C12 C10 C7 113.0(4) . . ? C11 C10 C9 118.4(4) . . ? C12 C10 C9 110.5(4) . . ? C7 C10 C9 84.4(3) . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N4 C13 C14 119.6(3) . . ? N4 C13 C1 118.1(3) . . ? C14 C13 C1 122.2(3) . . ? N3 C14 C13 123.0(3) . . ? N3 C14 H14 118.5 . . ? C13 C14 H14 118.5 . . ? N4 C15 C16 123.6(3) . . ? N4 C15 H15 118.2 . . ? C16 C15 H15 118.2 . . ? N3 C16 C15 119.2(3) . . ? N3 C16 C17 119.0(3) . . ? C15 C16 C17 121.7(3) . . ? N2 C17 C18 121.5(3) . . ? N2 C17 C16 116.9(3) . . ? C18 C17 C16 121.6(3) . . ? C19 C18 C17 119.7(3) . . ? C19 C18 H18 120.1 . . ? C17 C18 H18 120.1 . . ? C18 C19 C20 119.5(3) . . ? C18 C19 C22 123.9(3) . . ? C20 C19 C22 116.7(3) . . ? C21 C20 C19 116.6(3) . . ? C21 C20 C25 126.3(3) . . ? C19 C20 C25 117.1(3) . . ? N2 C21 C20 125.3(3) . . ? N2 C21 H21 117.3 . . ? C20 C21 H21 117.3 . . ? C23 C22 C19 111.5(3) . . ? C23 C22 H22A 109.3 . . ? C19 C22 H22A 109.3 . . ? C23 C22 H22B 109.3 . . ? C19 C22 H22B 109.3 . . ? H22A C22 H22B 108.0 . . ? C22 C23 C24 109.7(3) . . ? C22 C23 C26 110.5(3) . . ? C24 C23 C26 88.3(3) . . ? C22 C23 H23 115.1 . . ? C24 C23 H23 115.1 . . ? C26 C23 H23 115.1 . . ? C23 C24 C25 85.9(3) . . ? C23 C24 H24A 114.3 . . ? C25 C24 H24A 114.3 . . ? C23 C24 H24B 114.3 . . ? C25 C24 H24B 114.3 . . ? H24A C24 H24B 111.5 . . ? C20 C25 C24 106.7(3) . . ? C20 C25 C26 109.9(3) . . ? C24 C25 C26 86.5(3) . . ? C20 C25 H25 116.6 . . ? C24 C25 H25 116.6 . . ? C26 C25 H25 116.6 . . ? C27 C26 C23 122.7(4) . . ? C27 C26 C25 116.8(3) . . ? C23 C26 C25 85.6(3) . . ? C27 C26 C28 108.8(3) . . ? C23 C26 C28 111.1(3) . . ? C25 C26 C28 109.8(3) . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C1 N1 C5 116.3(3) . . ? C17 N2 C21 117.4(3) . . ? C14 N3 C16 118.3(3) . . ? C13 N4 C15 116.1(3) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.99 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.129 _refine_diff_density_min -0.135 _refine_diff_density_rms 0.028 data_L4S _database_code_depnum_ccdc_archive 'CCDC 859925' #TrackingRef 'L4S.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H30 N4' _chemical_formula_sum 'C28 H30 N4' _chemical_formula_weight 422.56 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1) _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 7.0752(4) _cell_length_b 8.8818(6) _cell_length_c 19.0839(14) _cell_angle_alpha 90.00 _cell_angle_beta 91.796(6) _cell_angle_gamma 90.00 _cell_volume 1198.65(14) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 1603 _cell_measurement_theta_min 3.0972 _cell_measurement_theta_max 26.3118 _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.171 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 452 _exptl_absorpt_coefficient_mu 0.070 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.981 _exptl_absorpt_correction_T_max 0.984 _exptl_absorpt_process_details 'SADABS, Bruker(2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5028 _diffrn_reflns_av_R_equivalents 0.0280 _diffrn_reflns_av_sigmaI/netI 0.0605 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.10 _diffrn_reflns_theta_max 25.99 _reflns_number_total 3772 _reflns_number_gt 1956 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -2(4) _chemical_absolute_configuration unk _refine_ls_number_reflns 3772 _refine_ls_number_parameters 293 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1050 _refine_ls_R_factor_gt 0.0531 _refine_ls_wR_factor_ref 0.1230 _refine_ls_wR_factor_gt 0.1149 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.022 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.9714(5) 1.0586(4) 0.67413(18) 0.0490(9) Uani 1 1 d . . . C2 C 0.8992(5) 1.1910(5) 0.6465(2) 0.0713(12) Uani 1 1 d . . . H2 H 0.7727 1.2151 0.6522 0.086 Uiso 1 1 calc R . . C3 C 1.0128(5) 1.2870(5) 0.6108(2) 0.0683(11) Uani 1 1 d . . . C4 C 1.2007(5) 1.2500(4) 0.60337(17) 0.0533(9) Uani 1 1 d . . . C5 C 1.2592(5) 1.1165(5) 0.63188(19) 0.0649(11) Uani 1 1 d . . . H5 H 1.3853 1.0902 0.6269 0.078 Uiso 1 1 calc R . . C6 C 0.9449(5) 1.4306(5) 0.5754(3) 0.1028(16) Uani 1 1 d . . . H6A H 0.8444 1.4069 0.5415 0.123 Uiso 1 1 calc R . . H6B H 0.8937 1.4975 0.6103 0.123 Uiso 1 1 calc R . . C7 C 1.1030(6) 1.5098(6) 0.5388(2) 0.0894(14) Uani 1 1 d . . . H7 H 1.0669 1.6041 0.5153 0.107 Uiso 1 1 calc R . . C8 C 1.2092(7) 1.4021(6) 0.4954(2) 0.0960(15) Uani 1 1 d . . . H8A H 1.2857 1.4491 0.4602 0.115 Uiso 1 1 calc R . . H8B H 1.1332 1.3207 0.4756 0.115 Uiso 1 1 calc R . . C9 C 1.3199(5) 1.3611(5) 0.5649(2) 0.0770(13) Uani 1 1 d . . . H9 H 1.4538 1.3356 0.5608 0.092 Uiso 1 1 calc R . . C10 C 1.2763(6) 1.5196(6) 0.5867(2) 0.0774(12) Uani 1 1 d . . . C11 C 1.2641(8) 1.5462(7) 0.6647(2) 0.121(2) Uani 1 1 d . . . H11A H 1.1496 1.5026 0.6812 0.182 Uiso 1 1 calc R . . H11B H 1.2643 1.6525 0.6739 0.182 Uiso 1 1 calc R . . H11C H 1.3708 1.5004 0.6886 0.182 Uiso 1 1 calc R . . C12 C 1.4222(6) 1.6324(6) 0.5569(3) 0.127(2) Uani 1 1 d . . . H12A H 1.5413 1.6210 0.5818 0.191 Uiso 1 1 calc R . . H12B H 1.3770 1.7334 0.5626 0.191 Uiso 1 1 calc R . . H12C H 1.4380 1.6123 0.5080 0.191 Uiso 1 1 calc R . . C13 C 0.8548(5) 0.9509(4) 0.71281(18) 0.0479(9) Uani 1 1 d . . . C14 C 0.9305(5) 0.8320(5) 0.7497(2) 0.0696(12) Uani 1 1 d . . . H14 H 1.0612 0.8208 0.7508 0.084 Uiso 1 1 calc R . . C15 C 0.5668(5) 0.8759(5) 0.7468(2) 0.0611(11) Uani 1 1 d . . . H15 H 0.4368 0.8910 0.7475 0.073 Uiso 1 1 calc R . . C16 C 0.6435(5) 0.7518(4) 0.78199(16) 0.0473(9) Uani 1 1 d . . . C17 C 0.5244(5) 0.6401(4) 0.81585(16) 0.0486(10) Uani 1 1 d . . . C18 C 0.5917(5) 0.4950(5) 0.82903(19) 0.0646(11) Uani 1 1 d . . . H18 H 0.7171 0.4718 0.8205 0.078 Uiso 1 1 calc R . . C19 C 0.4735(5) 0.3853(5) 0.8546(2) 0.0640(11) Uani 1 1 d . . . C20 C 0.2883(5) 0.4273(5) 0.86789(17) 0.0589(11) Uani 1 1 d . . . C21 C 0.2357(5) 0.5738(6) 0.85534(19) 0.0639(12) Uani 1 1 d . . . H21 H 0.1130 0.6013 0.8659 0.077 Uiso 1 1 calc R . . C22 C 0.5313(6) 0.2226(5) 0.8671(2) 0.0921(14) Uani 1 1 d . . . H22A H 0.5796 0.1801 0.8244 0.110 Uiso 1 1 calc R . . H22B H 0.6306 0.2177 0.9032 0.110 Uiso 1 1 calc R . . C23 C 0.3615(7) 0.1339(6) 0.8896(3) 0.0967(14) Uani 1 1 d . . . H23 H 0.3856 0.0260 0.8959 0.116 Uiso 1 1 calc R . . C24 C 0.1930(8) 0.1690(6) 0.8424(3) 0.1149(19) Uani 1 1 d . . . H24A H 0.0942 0.0933 0.8426 0.138 Uiso 1 1 calc R . . H24B H 0.2243 0.1966 0.7950 0.138 Uiso 1 1 calc R . . C25 C 0.1592(5) 0.3041(6) 0.8912(2) 0.0830(14) Uani 1 1 d . . . H25 H 0.0272 0.3322 0.8983 0.100 Uiso 1 1 calc R . . C26 C 0.2573(6) 0.2073(6) 0.9499(2) 0.0857(13) Uani 1 1 d . . . C27 C 0.3713(7) 0.2912(7) 1.0062(2) 0.1203(19) Uani 1 1 d . . . H27A H 0.2868 0.3421 1.0367 0.180 Uiso 1 1 calc R . . H27B H 0.4518 0.3635 0.9846 0.180 Uiso 1 1 calc R . . H27C H 0.4472 0.2209 1.0329 0.180 Uiso 1 1 calc R . . C28 C 0.1200(7) 0.1015(7) 0.9843(3) 0.130(2) Uani 1 1 d . . . H28A H 0.0482 0.0479 0.9488 0.196 Uiso 1 1 calc R . . H28B H 0.0357 0.1586 1.0125 0.196 Uiso 1 1 calc R . . H28C H 0.1890 0.0311 1.0134 0.196 Uiso 1 1 calc R . . N1 N 1.1514(4) 1.0212(4) 0.66600(15) 0.0646(9) Uani 1 1 d . . . N2 N 0.3472(4) 0.6803(4) 0.82900(14) 0.0595(8) Uani 1 1 d . . . N3 N 0.8296(4) 0.7313(4) 0.78422(15) 0.0718(10) Uani 1 1 d . . . N4 N 0.6698(4) 0.9729(3) 0.71245(17) 0.0635(9) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.048(2) 0.046(3) 0.053(2) 0.007(2) -0.0088(16) 0.000(2) C2 0.044(2) 0.057(3) 0.113(3) 0.016(3) 0.006(2) 0.004(2) C3 0.058(2) 0.044(2) 0.102(3) 0.014(2) -0.007(2) 0.001(2) C4 0.062(2) 0.038(2) 0.060(2) 0.0038(19) 0.0032(18) 0.0096(19) C5 0.059(2) 0.061(3) 0.075(3) 0.015(2) 0.009(2) 0.011(2) C6 0.072(3) 0.074(3) 0.162(5) 0.029(3) -0.010(3) 0.004(2) C7 0.085(3) 0.068(3) 0.116(4) 0.049(3) 0.010(3) 0.011(3) C8 0.144(4) 0.078(4) 0.067(3) 0.027(3) 0.010(3) 0.001(3) C9 0.084(3) 0.059(3) 0.089(3) 0.015(3) 0.032(2) 0.003(2) C10 0.077(2) 0.062(3) 0.094(3) 0.014(3) 0.004(2) -0.011(2) C11 0.174(5) 0.101(5) 0.089(4) -0.021(3) 0.011(3) -0.053(4) C12 0.103(4) 0.074(4) 0.206(6) 0.051(4) 0.028(3) -0.011(3) C13 0.043(2) 0.046(3) 0.054(2) -0.003(2) -0.0052(16) 0.0049(19) C14 0.038(2) 0.071(3) 0.100(3) 0.032(3) 0.005(2) 0.004(2) C15 0.047(2) 0.057(3) 0.079(3) 0.010(2) -0.0006(19) 0.009(2) C16 0.043(2) 0.050(3) 0.048(2) 0.0045(19) -0.0024(15) -0.0003(19) C17 0.047(2) 0.054(3) 0.044(2) -0.004(2) -0.0077(16) 0.003(2) C18 0.053(2) 0.063(3) 0.079(3) 0.013(2) 0.0135(18) 0.007(2) C19 0.069(3) 0.052(3) 0.072(3) 0.007(2) 0.0093(19) 0.006(2) C20 0.057(2) 0.071(3) 0.048(2) 0.013(2) -0.0023(18) -0.005(2) C21 0.045(2) 0.086(4) 0.061(2) 0.016(2) 0.0046(17) 0.003(2) C22 0.114(3) 0.053(3) 0.111(4) 0.017(3) 0.028(3) 0.004(3) C23 0.129(4) 0.057(3) 0.104(4) 0.011(3) 0.008(3) -0.023(3) C24 0.168(5) 0.090(4) 0.085(3) -0.003(3) -0.013(3) -0.072(4) C25 0.068(2) 0.104(4) 0.077(3) 0.027(3) -0.005(2) -0.024(3) C26 0.094(3) 0.087(4) 0.076(3) 0.026(3) 0.004(3) -0.013(3) C27 0.144(4) 0.147(6) 0.069(3) 0.024(4) -0.020(3) -0.016(4) C28 0.134(4) 0.126(5) 0.132(4) 0.062(4) 0.019(3) -0.021(4) N1 0.0569(19) 0.059(2) 0.079(2) 0.015(2) 0.0163(15) 0.0128(19) N2 0.0518(19) 0.067(2) 0.0603(19) 0.0124(18) 0.0045(14) 0.0049(18) N3 0.0496(19) 0.075(3) 0.091(2) 0.031(2) -0.0009(16) 0.0039(18) N4 0.0496(19) 0.047(2) 0.094(2) 0.0175(18) -0.0013(16) 0.0022(16) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C1 N1 1.330(4) . ? C1 C2 1.380(5) . ? C1 C13 1.476(5) . ? C2 C3 1.368(5) . ? C2 H2 0.9300 . ? C3 C4 1.381(4) . ? C3 C6 1.515(5) . ? C4 C5 1.364(5) . ? C4 C9 1.504(5) . ? C5 N1 1.324(4) . ? C5 H5 0.9300 . ? C6 C7 1.511(5) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.485(6) . ? C7 C10 1.508(5) . ? C7 H7 0.9800 . ? C8 C9 1.562(6) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.503(6) . ? C9 H9 0.9800 . ? C10 C11 1.513(6) . ? C10 C12 1.559(6) . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 N4 1.323(4) . ? C13 C14 1.369(5) . ? C14 N3 1.331(5) . ? C14 H14 0.9300 . ? C15 N4 1.316(5) . ? C15 C16 1.393(5) . ? C15 H15 0.9300 . ? C16 N3 1.328(4) . ? C16 C17 1.465(5) . ? C17 N2 1.335(4) . ? C17 C18 1.394(5) . ? C18 C19 1.383(5) . ? C18 H18 0.9300 . ? C19 C20 1.393(4) . ? C19 C22 1.518(5) . ? C20 C21 1.373(5) . ? C20 C25 1.502(5) . ? C21 N2 1.340(5) . ? C21 H21 0.9300 . ? C22 C23 1.510(6) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 C24 1.504(7) . ? C23 C26 1.532(6) . ? C23 H23 0.9800 . ? C24 C25 1.543(7) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C25 C26 1.557(6) . ? C25 H25 0.9800 . ? C26 C28 1.516(6) . ? C26 C27 1.519(6) . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? 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 N1 C1 C2 120.8(3) . . ? N1 C1 C13 116.7(3) . . ? C2 C1 C13 122.5(3) . . ? C3 C2 C1 120.3(3) . . ? C3 C2 H2 119.8 . . ? C1 C2 H2 119.8 . . ? C2 C3 C4 119.0(4) . . ? C2 C3 C6 124.3(3) . . ? C4 C3 C6 116.6(4) . . ? C5 C4 C3 116.6(3) . . ? C5 C4 C9 126.7(3) . . ? C3 C4 C9 116.8(4) . . ? N1 C5 C4 125.4(3) . . ? N1 C5 H5 117.3 . . ? C4 C5 H5 117.3 . . ? C7 C6 C3 111.7(3) . . ? C7 C6 H6A 109.3 . . ? C3 C6 H6A 109.3 . . ? C7 C6 H6B 109.3 . . ? C3 C6 H6B 109.3 . . ? H6A C6 H6B 107.9 . . ? C8 C7 C6 110.7(4) . . ? C8 C7 C10 87.7(3) . . ? C6 C7 C10 110.2(4) . . ? C8 C7 H7 115.1 . . ? C6 C7 H7 115.1 . . ? C10 C7 H7 115.1 . . ? C7 C8 C9 85.7(3) . . ? C7 C8 H8A 114.4 . . ? C9 C8 H8A 114.4 . . ? C7 C8 H8B 114.4 . . ? C9 C8 H8B 114.4 . . ? H8A C8 H8B 111.5 . . ? C4 C9 C10 110.9(3) . . ? C4 C9 C8 107.1(3) . . ? C10 C9 C8 85.1(3) . . ? C4 C9 H9 116.5 . . ? C10 C9 H9 116.5 . . ? C8 C9 H9 116.5 . . ? C9 C10 C7 87.0(4) . . ? C9 C10 C11 116.0(4) . . ? C7 C10 C11 122.4(4) . . ? C9 C10 C12 110.9(4) . . ? C7 C10 C12 110.6(4) . . ? C11 C10 C12 108.5(4) . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N4 C13 C14 119.2(3) . . ? N4 C13 C1 118.1(3) . . ? C14 C13 C1 122.8(3) . . ? N3 C14 C13 124.4(3) . . ? N3 C14 H14 117.8 . . ? C13 C14 H14 117.8 . . ? N4 C15 C16 123.0(3) . . ? N4 C15 H15 118.5 . . ? C16 C15 H15 118.5 . . ? N3 C16 C15 119.7(3) . . ? N3 C16 C17 118.5(3) . . ? C15 C16 C17 121.9(3) . . ? N2 C17 C18 122.1(3) . . ? N2 C17 C16 117.3(4) . . ? C18 C17 C16 120.5(3) . . ? C19 C18 C17 120.5(3) . . ? C19 C18 H18 119.7 . . ? C17 C18 H18 119.7 . . ? C18 C19 C20 117.3(4) . . ? C18 C19 C22 124.3(4) . . ? C20 C19 C22 118.5(4) . . ? C21 C20 C19 118.3(4) . . ? C21 C20 C25 125.3(4) . . ? C19 C20 C25 116.3(4) . . ? N2 C21 C20 125.1(3) . . ? N2 C21 H21 117.5 . . ? C20 C21 H21 117.5 . . ? C23 C22 C19 109.2(4) . . ? C23 C22 H22A 109.8 . . ? C19 C22 H22A 109.8 . . ? C23 C22 H22B 109.8 . . ? C19 C22 H22B 109.8 . . ? H22A C22 H22B 108.3 . . ? C24 C23 C22 110.1(4) . . ? C24 C23 C26 88.3(4) . . ? C22 C23 C26 113.4(4) . . ? C24 C23 H23 114.1 . . ? C22 C23 H23 114.1 . . ? C26 C23 H23 114.1 . . ? C23 C24 C25 86.3(3) . . ? C23 C24 H24A 114.3 . . ? C25 C24 H24A 114.3 . . ? C23 C24 H24B 114.3 . . ? C25 C24 H24B 114.3 . . ? H24A C24 H24B 111.4 . . ? C20 C25 C24 106.3(3) . . ? C20 C25 C26 110.8(3) . . ? C24 C25 C26 86.0(4) . . ? C20 C25 H25 116.5 . . ? C24 C25 H25 116.5 . . ? C26 C25 H25 116.5 . . ? C28 C26 C27 109.3(4) . . ? C28 C26 C23 113.1(5) . . ? C27 C26 C23 118.9(4) . . ? C28 C26 C25 112.1(4) . . ? C27 C26 C25 116.9(4) . . ? C23 C26 C25 84.8(3) . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C5 N1 C1 117.8(3) . . ? C17 N2 C21 116.7(4) . . ? C16 N3 C14 116.0(3) . . ? C15 N4 C13 117.7(3) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.99 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.232 _refine_diff_density_min -0.141 _refine_diff_density_rms 0.033 data_R-1 _database_code_depnum_ccdc_archive 'CCDC 859926' #TrackingRef 'R-1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C73 H63 Eu N4 O6, 2(H2 O)' _chemical_formula_sum 'C73 H67 Eu N4 O8' _chemical_formula_weight 1280.27 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21 ' _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 17.207(3) _cell_length_b 18.244(8) _cell_length_c 21.772(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 6835(4) _cell_formula_units_Z 4 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 4137 _cell_measurement_theta_min 2.11 _cell_measurement_theta_max 23.19 _exptl_crystal_description block _exptl_crystal_colour pale-red _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.244 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2640 _exptl_absorpt_coefficient_mu 0.973 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.77 _exptl_absorpt_correction_T_max 0.82 _exptl_absorpt_process_details 'SADABS; bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Aepex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20664 _diffrn_reflns_av_R_equivalents 0.0357 _diffrn_reflns_av_sigmaI/netI 0.0659 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.02 _diffrn_reflns_theta_max 26.00 _reflns_number_total 12713 _reflns_number_gt 10395 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.095(9) _chemical_absolute_configuration syn _refine_ls_number_reflns 12713 _refine_ls_number_parameters 816 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0567 _refine_ls_R_factor_gt 0.0463 _refine_ls_wR_factor_ref 0.0991 _refine_ls_wR_factor_gt 0.0970 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.041 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.0576(3) 0.5496(3) 0.4198(2) 0.0502(13) Uani 1 1 d . . . H1 H 0.1075 0.5681 0.4146 0.060 Uiso 1 1 calc R . . C2 C 0.0350(3) 0.4848(3) 0.3903(3) 0.0521(14) Uani 1 1 d . . . H2 H 0.0707 0.4602 0.3656 0.063 Uiso 1 1 calc R . . C3 C -0.0369(3) 0.4572(3) 0.3967(3) 0.0547(14) Uani 1 1 d . . . H3 H -0.0500 0.4138 0.3769 0.066 Uiso 1 1 calc R . . C4 C -0.0930(4) 0.4934(3) 0.4332(3) 0.0554(15) Uani 1 1 d . . . H4 H -0.1429 0.4745 0.4377 0.067 Uiso 1 1 calc R . . C5 C -0.0712(3) 0.5581(3) 0.4622(2) 0.0483(14) Uani 1 1 d . . . H5 H -0.1080 0.5832 0.4853 0.058 Uiso 1 1 calc R . . C6 C 0.0034(3) 0.5867(3) 0.4579(2) 0.0461(12) Uani 1 1 d . . . C7 C 0.0294(2) 0.6570(2) 0.4883(2) 0.0365(10) Uani 1 1 d . . . C8 C -0.0034(3) 0.6751(2) 0.5414(2) 0.0355(10) Uani 1 1 d . . . H8 H -0.0466 0.6481 0.5536 0.043 Uiso 1 1 calc R . . C9 C 0.0213(3) 0.7306(3) 0.5801(2) 0.0402(11) Uani 1 1 d . . . C10 C -0.0145(3) 0.7462(3) 0.6406(2) 0.0396(11) Uani 1 1 d . . . C11 C -0.0910(3) 0.7238(3) 0.6539(2) 0.0415(11) Uani 1 1 d . . . H11 H -0.1198 0.6985 0.6246 0.050 Uiso 1 1 calc R . . C12 C -0.1230(3) 0.7394(3) 0.7101(3) 0.0501(13) Uani 1 1 d . . . H12 H -0.1737 0.7247 0.7183 0.060 Uiso 1 1 calc R . . C13 C -0.0817(3) 0.7762(3) 0.7545(3) 0.0470(13) Uani 1 1 d . . . H13 H -0.1043 0.7864 0.7923 0.056 Uiso 1 1 calc R . . C14 C -0.0045(3) 0.7983(3) 0.7420(2) 0.0462(11) Uani 1 1 d . . . H14 H 0.0243 0.8226 0.7719 0.055 Uiso 1 1 calc R . . C15 C 0.0281(3) 0.7836(2) 0.6851(2) 0.0428(11) Uani 1 1 d . . . H15 H 0.0785 0.7988 0.6766 0.051 Uiso 1 1 calc R . . C16 C 0.1748(3) 0.7324(3) 0.2541(2) 0.0403(11) Uani 1 1 d . . . H16 H 0.1668 0.6975 0.2846 0.048 Uiso 1 1 calc R . . C17 C 0.2074(3) 0.7116(3) 0.1978(2) 0.0456(12) Uani 1 1 d . . . H17 H 0.2219 0.6632 0.1908 0.055 Uiso 1 1 calc R . . C18 C 0.2175(3) 0.7643(3) 0.1529(3) 0.0519(14) Uani 1 1 d . . . H18 H 0.2396 0.7510 0.1156 0.062 Uiso 1 1 calc R . . C19 C 0.1953(3) 0.8375(4) 0.1622(3) 0.0552(15) Uani 1 1 d . . . H19 H 0.2014 0.8723 0.1314 0.066 Uiso 1 1 calc R . . C20 C 0.1639(4) 0.8564(3) 0.2188(2) 0.0507(13) Uani 1 1 d . . . H20 H 0.1490 0.9047 0.2257 0.061 Uiso 1 1 calc R . . C21 C 0.1542(3) 0.8056(3) 0.26468(18) 0.0399(9) Uani 1 1 d . . . C22 C 0.1260(3) 0.8275(3) 0.3283(2) 0.0364(10) Uani 1 1 d . . . C23 C 0.0834(3) 0.8923(3) 0.3354(2) 0.0394(11) Uani 1 1 d . . . H23 H 0.0798 0.9250 0.3027 0.047 Uiso 1 1 calc R . . C24 C 0.0462(3) 0.9086(3) 0.3905(3) 0.0433(12) Uani 1 1 d . . . C25 C -0.0061(3) 0.9741(3) 0.3955(2) 0.0398(11) Uani 1 1 d . . . C26 C -0.0314(3) 1.0129(3) 0.3447(2) 0.0473(12) Uani 1 1 d . . . H26 H -0.0188 0.9968 0.3055 0.057 Uiso 1 1 calc R . . C27 C -0.0748(3) 1.0751(3) 0.3522(3) 0.0515(14) Uani 1 1 d . . . H27 H -0.0945 1.0988 0.3178 0.062 Uiso 1 1 calc R . . C28 C -0.0899(3) 1.1031(3) 0.4092(2) 0.0436(12) Uani 1 1 d . . . H28 H -0.1171 1.1469 0.4137 0.052 Uiso 1 1 calc R . . C29 C -0.0632(3) 1.0640(3) 0.4612(3) 0.0512(14) Uani 1 1 d . . . H29 H -0.0741 1.0813 0.5004 0.061 Uiso 1 1 calc R . . C30 C -0.0212(3) 1.0001(3) 0.4537(3) 0.0505(13) Uani 1 1 d . . . H30 H -0.0031 0.9747 0.4879 0.061 Uiso 1 1 calc R . . C31 C 0.2989(3) 0.9420(3) 0.3277(2) 0.0481(13) Uani 1 1 d . . . H31 H 0.2761 0.8960 0.3242 0.058 Uiso 1 1 calc R . . C32 C 0.3365(3) 0.9733(3) 0.2778(3) 0.0524(13) Uani 1 1 d . . . H32 H 0.3384 0.9475 0.2410 0.063 Uiso 1 1 calc R . . C33 C 0.3707(3) 1.0410(3) 0.2808(3) 0.0526(14) Uani 1 1 d . . . H33 H 0.3954 1.0609 0.2467 0.063 Uiso 1 1 calc R . . C34 C 0.3678(3) 1.0797(3) 0.3366(3) 0.0501(14) Uani 1 1 d . . . H34 H 0.3911 1.1256 0.3397 0.060 Uiso 1 1 calc R . . C35 C 0.3302(3) 1.0496(3) 0.3870(3) 0.0515(13) Uani 1 1 d . . . H35 H 0.3280 1.0756 0.4237 0.062 Uiso 1 1 calc R . . C36 C 0.2955(3) 0.9799(3) 0.3829(2) 0.0418(12) Uani 1 1 d . . . C37 C 0.2530(3) 0.9480(3) 0.4382(3) 0.0426(12) Uani 1 1 d . . . C38 C 0.2156(3) 0.9989(3) 0.4754(3) 0.0507(12) Uani 1 1 d . . . H38 H 0.2235 1.0486 0.4685 0.061 Uiso 1 1 calc R . . C39 C 0.1667(2) 0.9770(2) 0.5226(2) 0.0382(9) Uani 1 1 d . . . C40 C 0.1312(3) 1.0340(3) 0.5619(3) 0.0430(11) Uani 1 1 d . . . C41 C 0.1445(3) 1.1081(3) 0.5569(2) 0.0495(12) Uani 1 1 d . . . H41 H 0.1830 1.1238 0.5300 0.059 Uiso 1 1 calc R . . C42 C 0.1047(4) 1.1600(3) 0.5893(3) 0.0593(16) Uani 1 1 d . . . H42 H 0.1172 1.2093 0.5852 0.071 Uiso 1 1 calc R . . C43 C 0.0457(3) 1.1382(3) 0.6280(3) 0.0508(13) Uani 1 1 d . . . H43 H 0.0165 1.1730 0.6490 0.061 Uiso 1 1 calc R . . C44 C 0.0300(3) 1.0635(3) 0.6357(2) 0.0445(12) Uani 1 1 d . . . H44 H -0.0081 1.0485 0.6633 0.053 Uiso 1 1 calc R . . C45 C 0.0710(3) 1.0124(3) 0.6024(3) 0.0521(14) Uani 1 1 d . . . H45 H 0.0590 0.9629 0.6066 0.062 Uiso 1 1 calc R . . C46 C 0.2507(3) 0.6577(3) 0.4054(3) 0.0416(11) Uani 1 1 d . . . H46 H 0.2046 0.6599 0.3832 0.050 Uiso 1 1 calc R . . C47 C 0.3094(3) 0.6097(3) 0.3874(2) 0.0407(11) Uani 1 1 d . . . C48 C 0.3868(3) 0.6478(3) 0.4731(2) 0.0421(11) Uani 1 1 d . . . H48 H 0.4323 0.6442 0.4960 0.051 Uiso 1 1 calc R . . C49 C 0.3282(2) 0.6972(3) 0.4916(2) 0.0379(10) Uani 1 1 d . . . C50 C 0.3324(3) 0.7380(3) 0.5462(3) 0.0479(12) Uani 1 1 d . . . C51 C 0.3928(3) 0.7380(3) 0.5871(2) 0.0458(12) Uani 1 1 d . . . H51 H 0.4354 0.7083 0.5786 0.055 Uiso 1 1 calc R . . C52 C 0.3946(3) 0.7780(3) 0.6386(2) 0.0435(12) Uani 1 1 d . . . C53 C 0.3245(3) 0.8150(3) 0.6565(2) 0.0436(12) Uani 1 1 d . . . C54 C 0.2619(3) 0.8131(3) 0.6153(2) 0.0448(12) Uani 1 1 d . . . H54 H 0.2163 0.8377 0.6255 0.054 Uiso 1 1 calc R . . C55 C 0.3225(3) 0.8557(3) 0.7163(2) 0.0448(12) Uani 1 1 d . . . H55 H 0.2759 0.8846 0.7253 0.054 Uiso 1 1 calc R . . C56 C 0.4030(3) 0.8964(3) 0.7196(2) 0.0441(11) Uani 1 1 d . . . H56A H 0.4220 0.9130 0.6800 0.053 Uiso 1 1 calc R . . H56B H 0.4045 0.9357 0.7496 0.053 Uiso 1 1 calc R . . C57 C 0.4405(3) 0.8256(3) 0.7417(2) 0.0469(13) Uani 1 1 d . . . H57 H 0.4827 0.8309 0.7716 0.056 Uiso 1 1 calc R . . C58 C 0.4600(3) 0.7793(3) 0.6815(2) 0.0490(13) Uani 1 1 d . . . H58A H 0.5049 0.8005 0.6613 0.059 Uiso 1 1 calc R . . H58B H 0.4730 0.7295 0.6931 0.059 Uiso 1 1 calc R . . C59 C 0.3553(3) 0.8055(4) 0.7696(3) 0.0615(15) Uani 1 1 d . . . C60 C 0.3417(4) 0.7237(3) 0.7679(2) 0.0515(12) Uani 1 1 d . . . H60A H 0.3896 0.6986 0.7760 0.077 Uiso 1 1 calc R . . H60B H 0.3226 0.7099 0.7281 0.077 Uiso 1 1 calc R . . H60C H 0.3040 0.7106 0.7986 0.077 Uiso 1 1 calc R . . C61 C 0.3495(4) 0.8387(3) 0.8322(2) 0.0570(13) Uani 1 1 d . . . H61A H 0.3937 0.8696 0.8394 0.085 Uiso 1 1 calc R . . H61B H 0.3481 0.8005 0.8625 0.085 Uiso 1 1 calc R . . H61C H 0.3028 0.8674 0.8349 0.085 Uiso 1 1 calc R . . C62 C 0.3051(3) 0.5682(3) 0.3359(2) 0.0392(11) Uani 1 1 d . . . C63 C 0.3665(3) 0.5430(3) 0.3017(2) 0.0392(11) Uani 1 1 d . . . H63 H 0.4169 0.5542 0.3140 0.047 Uiso 1 1 calc R . . C64 C 0.3552(3) 0.5013(3) 0.2490(2) 0.0445(12) Uani 1 1 d . . . C65 C 0.2790(3) 0.4839(3) 0.2304(2) 0.0441(12) Uani 1 1 d . . . C66 C 0.2165(3) 0.5081(3) 0.2669(2) 0.0412(11) Uani 1 1 d . . . H66 H 0.1660 0.4951 0.2564 0.049 Uiso 1 1 calc R . . C67 C 0.4213(3) 0.4762(3) 0.2062(2) 0.0464(13) Uani 1 1 d . . . H67A H 0.4584 0.4474 0.2295 0.056 Uiso 1 1 calc R . . H67B H 0.4482 0.5188 0.1902 0.056 Uiso 1 1 calc R . . C68 C 0.3901(3) 0.4295(3) 0.1519(2) 0.0434(12) Uani 1 1 d . . . H68 H 0.4296 0.4104 0.1237 0.052 Uiso 1 1 calc R . . C69 C 0.3260(3) 0.3737(3) 0.1717(3) 0.0509(13) Uani 1 1 d . . . H69A H 0.3148 0.3366 0.1411 0.061 Uiso 1 1 calc R . . H69B H 0.3349 0.3519 0.2117 0.061 Uiso 1 1 calc R . . C70 C 0.2678(3) 0.4373(3) 0.1724(2) 0.0479(13) Uani 1 1 d . . . H70 H 0.2142 0.4257 0.1608 0.057 Uiso 1 1 calc R . . C71 C 0.3214(3) 0.4737(3) 0.1206(2) 0.0423(12) Uani 1 1 d . . . C72 C 0.2960(3) 0.4414(3) 0.0578(2) 0.0487(12) Uani 1 1 d . . . H72A H 0.2784 0.4803 0.0315 0.073 Uiso 1 1 calc R . . H72B H 0.2545 0.4070 0.0640 0.073 Uiso 1 1 calc R . . H72C H 0.3393 0.4170 0.0390 0.073 Uiso 1 1 calc R . . C73 C 0.3221(3) 0.5582(3) 0.1124(2) 0.0471(13) Uani 1 1 d . . . H73A H 0.3673 0.5723 0.0894 0.071 Uiso 1 1 calc R . . H73B H 0.3234 0.5813 0.1520 0.071 Uiso 1 1 calc R . . H73C H 0.2762 0.5733 0.0908 0.071 Uiso 1 1 calc R . . Eu1 Eu 0.155441(13) 0.799870(13) 0.479984(10) 0.03688(6) Uani 1 1 d . . . N1 N 0.2611(2) 0.7026(2) 0.45684(17) 0.0367(8) Uani 1 1 d . . . N2 N 0.2654(2) 0.7772(2) 0.5619(2) 0.0422(10) Uani 1 1 d . . . N3 N 0.3777(2) 0.6051(2) 0.4218(2) 0.0412(9) Uani 1 1 d . . . N4 N 0.2293(2) 0.5504(2) 0.31779(19) 0.0392(9) Uani 1 1 d . . . O1 O 0.08585(17) 0.68983(18) 0.46155(13) 0.0365(7) Uani 1 1 d . . . O2 O 0.07878(18) 0.77594(17) 0.56299(15) 0.0380(7) Uani 1 1 d . . . O3 O 0.1481(2) 0.78421(14) 0.37112(13) 0.0369(7) Uani 1 1 d . . . O4 O 0.0542(2) 0.8741(2) 0.44246(16) 0.0447(8) Uani 1 1 d . . . O5 O 0.24942(19) 0.88071(19) 0.43865(16) 0.0421(8) Uani 1 1 d . . . O6 O 0.1575(2) 0.90781(16) 0.53929(13) 0.0427(7) Uani 1 1 d . . . O1W O 0.1738(5) 0.7620(6) 0.8758(5) 0.066(3) Uani 0.40 1 d P . . H1WA H 0.2208 0.7532 0.8854 0.080 Uiso 0.40 1 d PR . . H1WC H 0.1437 0.7418 0.9018 0.080 Uiso 0.40 1 d PR . . O2W O 0.4879(8) 0.6161(7) 0.0734(6) 0.058(3) Uani 0.30 1 d P . . H2WB H 0.4674 0.6347 0.0415 0.070 Uiso 0.30 1 d PR . . H2WC H 0.5235 0.6443 0.0866 0.070 Uiso 0.30 1 d PR . . O3W O 0.1811(9) 0.3127(9) 0.4971(5) 0.078(5) Uani 0.30 1 d P . . H3WD H 0.1448 0.3349 0.5160 0.094 Uiso 0.30 1 d PR . . H3WC H 0.2094 0.2902 0.5229 0.094 Uiso 0.30 1 d PR . . O4W O 0.4311(5) 0.2110(5) 0.4676(4) 0.055(2) Uani 0.40 1 d P . . H4WA H 0.4342 0.1927 0.4318 0.067 Uiso 0.40 1 d PR . . H4WC H 0.4385 0.1777 0.4942 0.067 Uiso 0.40 1 d PR . . O5W O 0.2807(6) 0.3758(6) 0.4158(6) 0.051(3) Uani 0.30 1 d P . . H5WA H 0.3026 0.4022 0.3886 0.062 Uiso 0.30 1 d PR . . H5WB H 0.2397 0.3568 0.4009 0.062 Uiso 0.30 1 d PR . . O6W O 0.0228(7) 0.2938(8) 0.3710(7) 0.067(4) Uani 0.30 1 d P . . H6WD H 0.0686 0.3089 0.3784 0.081 Uiso 0.30 1 d PR . . H6WC H 0.0036 0.2745 0.4031 0.081 Uiso 0.30 1 d PR . . 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 C1 0.056(3) 0.048(3) 0.046(3) 0.011(2) 0.001(2) -0.001(3) C2 0.051(3) 0.060(3) 0.045(3) 0.009(3) 0.018(3) -0.019(3) C3 0.059(3) 0.050(3) 0.056(3) 0.011(3) 0.010(3) -0.008(3) C4 0.067(4) 0.046(3) 0.053(3) 0.011(3) 0.021(3) -0.011(3) C5 0.039(3) 0.060(3) 0.046(3) 0.002(2) 0.019(2) 0.015(2) C6 0.043(3) 0.048(3) 0.047(3) -0.004(2) -0.002(2) -0.014(2) C7 0.0213(18) 0.044(2) 0.044(3) -0.020(2) 0.0084(19) -0.0042(17) C8 0.042(2) 0.034(2) 0.030(2) -0.0039(18) 0.0142(18) -0.0116(19) C9 0.031(2) 0.042(2) 0.048(3) 0.001(2) -0.011(2) 0.001(2) C10 0.037(3) 0.039(3) 0.042(3) 0.004(2) -0.009(2) -0.002(2) C11 0.052(3) 0.041(3) 0.032(2) 0.007(2) -0.003(2) 0.004(2) C12 0.037(3) 0.055(3) 0.059(3) -0.005(3) 0.011(2) 0.017(2) C13 0.050(3) 0.041(3) 0.050(3) 0.004(2) 0.018(2) -0.005(2) C14 0.052(3) 0.048(3) 0.038(2) 0.014(3) -0.001(2) -0.013(3) C15 0.046(3) 0.034(3) 0.049(3) -0.004(2) 0.001(2) -0.005(2) C16 0.041(3) 0.044(3) 0.035(2) 0.006(2) -0.0026(19) 0.000(2) C17 0.047(3) 0.040(3) 0.050(3) -0.013(2) -0.009(2) -0.003(2) C18 0.045(3) 0.065(3) 0.046(3) 0.002(3) -0.007(2) 0.017(3) C19 0.052(3) 0.070(4) 0.044(3) -0.003(3) -0.012(3) 0.020(3) C20 0.061(4) 0.048(3) 0.043(3) 0.006(2) -0.006(3) 0.013(3) C21 0.044(2) 0.043(2) 0.032(2) -0.007(2) 0.001(2) -0.004(3) C22 0.040(2) 0.040(2) 0.029(2) -0.0033(19) -0.0045(18) 0.0043(19) C23 0.047(3) 0.041(3) 0.031(2) 0.006(2) -0.003(2) 0.004(2) C24 0.038(3) 0.037(3) 0.055(3) -0.001(2) -0.007(2) -0.008(2) C25 0.038(3) 0.045(3) 0.036(3) 0.009(2) -0.009(2) -0.003(2) C26 0.039(3) 0.060(3) 0.043(3) 0.005(3) -0.011(2) 0.009(2) C27 0.038(3) 0.054(3) 0.063(4) -0.011(3) 0.011(3) -0.002(2) C28 0.045(3) 0.040(3) 0.047(3) -0.006(2) 0.008(2) 0.008(2) C29 0.049(3) 0.049(3) 0.055(3) -0.013(3) -0.003(2) -0.001(2) C30 0.043(3) 0.068(4) 0.040(3) -0.003(3) -0.005(2) 0.004(3) C31 0.040(3) 0.053(3) 0.051(3) -0.004(3) 0.005(2) -0.018(2) C32 0.052(3) 0.053(3) 0.053(3) -0.014(2) -0.002(3) -0.017(3) C33 0.041(3) 0.062(3) 0.054(3) 0.014(3) 0.009(2) -0.012(2) C34 0.041(3) 0.057(3) 0.052(3) -0.004(3) -0.018(2) -0.011(2) C35 0.045(3) 0.048(3) 0.061(3) 0.011(2) -0.005(2) -0.024(2) C36 0.034(2) 0.051(3) 0.041(3) -0.010(2) 0.000(2) -0.010(2) C37 0.023(2) 0.047(3) 0.058(3) -0.002(3) -0.008(2) -0.0095(19) C38 0.048(3) 0.047(3) 0.057(3) -0.002(3) 0.004(3) -0.021(2) C39 0.024(2) 0.039(2) 0.052(2) -0.004(2) -0.007(2) -0.0128(17) C40 0.033(2) 0.041(3) 0.055(3) 0.000(2) 0.006(2) 0.0048(19) C41 0.046(3) 0.054(3) 0.048(3) 0.001(2) 0.001(2) -0.020(3) C42 0.061(4) 0.037(3) 0.080(4) 0.007(3) 0.004(3) -0.006(3) C43 0.057(3) 0.044(3) 0.051(3) 0.003(3) 0.011(3) -0.007(3) C44 0.049(3) 0.045(3) 0.039(3) 0.016(2) -0.001(2) 0.014(2) C45 0.049(3) 0.054(3) 0.053(3) 0.024(3) 0.020(3) 0.019(3) C46 0.039(3) 0.029(2) 0.057(3) -0.003(2) 0.000(2) 0.000(2) C47 0.037(2) 0.038(3) 0.047(3) 0.005(2) 0.003(2) 0.005(2) C48 0.042(2) 0.042(2) 0.042(3) 0.010(2) -0.015(2) 0.000(2) C49 0.034(2) 0.036(2) 0.043(2) 0.018(2) -0.0001(17) -0.004(2) C50 0.031(3) 0.051(3) 0.063(3) -0.007(2) -0.005(2) -0.004(2) C51 0.033(2) 0.055(3) 0.049(3) 0.011(2) -0.006(2) -0.009(2) C52 0.033(2) 0.057(3) 0.041(3) 0.010(2) 0.006(2) 0.003(2) C53 0.036(2) 0.056(3) 0.039(2) 0.006(2) 0.0037(18) -0.011(2) C54 0.044(3) 0.048(3) 0.042(3) 0.001(2) 0.005(2) -0.014(2) C55 0.049(3) 0.042(3) 0.043(3) 0.010(2) 0.010(2) -0.013(2) C56 0.049(3) 0.038(3) 0.045(3) 0.001(2) 0.007(2) 0.007(2) C57 0.041(3) 0.067(3) 0.033(2) 0.002(2) -0.004(2) 0.010(2) C58 0.056(3) 0.048(3) 0.043(3) 0.003(2) -0.013(2) -0.014(2) C59 0.059(3) 0.066(3) 0.060(3) 0.009(3) -0.016(3) -0.024(3) C60 0.052(3) 0.061(3) 0.042(3) -0.023(2) -0.001(3) -0.009(3) C61 0.069(3) 0.054(3) 0.049(3) 0.017(2) -0.003(3) 0.015(3) C62 0.033(2) 0.039(2) 0.046(3) 0.012(2) 0.002(2) -0.009(2) C63 0.037(3) 0.042(2) 0.038(2) 0.007(2) -0.0089(19) -0.009(2) C64 0.049(3) 0.047(3) 0.038(2) 0.015(2) -0.011(2) 0.008(2) C65 0.053(3) 0.042(3) 0.038(3) 0.001(2) -0.002(2) 0.009(2) C66 0.032(2) 0.039(2) 0.052(3) -0.009(2) -0.009(2) -0.005(2) C67 0.052(3) 0.045(3) 0.042(3) -0.003(2) -0.016(2) -0.003(2) C68 0.041(3) 0.052(3) 0.037(3) 0.008(2) -0.014(2) -0.009(2) C69 0.044(3) 0.051(3) 0.058(3) 0.008(3) 0.009(2) 0.006(2) C70 0.046(3) 0.065(3) 0.033(3) 0.011(2) -0.005(2) 0.011(3) C71 0.053(3) 0.045(3) 0.029(2) 0.008(2) -0.004(2) 0.001(2) C72 0.046(3) 0.057(3) 0.043(3) 0.012(2) -0.006(2) -0.007(2) C73 0.050(3) 0.061(3) 0.031(2) -0.001(2) 0.016(2) 0.006(2) Eu1 0.03288(10) 0.04276(11) 0.03501(10) -0.00116(11) 0.00250(10) -0.00313(11) N1 0.0275(17) 0.0378(18) 0.045(2) 0.0002(19) 0.0015(14) -0.0078(18) N2 0.034(2) 0.045(2) 0.048(2) -0.0155(19) -0.0034(18) 0.0001(17) N3 0.0354(19) 0.036(2) 0.052(2) 0.0062(19) -0.0038(18) 0.0015(17) N4 0.036(2) 0.041(2) 0.041(2) 0.0054(18) -0.0047(17) -0.0067(18) O1 0.0389(16) 0.0390(18) 0.0317(15) 0.0019(14) 0.0109(12) 0.0016(14) O2 0.0371(16) 0.0376(17) 0.0393(17) -0.0009(14) 0.0025(14) 0.0080(13) O3 0.0473(17) 0.0303(16) 0.0330(14) 0.0047(12) 0.0073(15) -0.0044(14) O4 0.0390(18) 0.060(2) 0.0353(18) -0.0027(17) -0.0002(15) 0.0000(16) O5 0.0371(18) 0.046(2) 0.0433(19) -0.0009(17) -0.0031(15) -0.0059(14) O6 0.0510(18) 0.0367(15) 0.0405(16) -0.0028(12) 0.0155(16) 0.0040(17) O1W 0.035(5) 0.080(7) 0.084(7) -0.020(6) -0.007(5) 0.008(5) O2W 0.063(8) 0.055(8) 0.056(8) -0.012(6) -0.009(6) 0.011(6) O3W 0.105(11) 0.102(11) 0.028(6) 0.024(7) 0.031(6) 0.004(9) O4W 0.068(6) 0.056(5) 0.043(5) -0.032(4) -0.007(4) 0.000(5) O5W 0.022(5) 0.052(7) 0.080(9) -0.026(6) 0.017(5) -0.007(5) O6W 0.051(7) 0.059(8) 0.092(10) -0.028(8) 0.009(7) -0.012(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C1 C2 1.402(8) . ? C1 C6 1.419(8) . ? C1 H1 0.9300 . ? C2 C3 1.343(8) . ? C2 H2 0.9300 . ? C3 C4 1.413(8) . ? C3 H3 0.9300 . ? C4 C5 1.391(8) . ? C4 H4 0.9300 . ? C5 C6 1.389(7) . ? C5 H5 0.9300 . ? C6 C7 1.511(6) . ? C7 O1 1.282(4) . ? C7 C8 1.328(6) . ? C8 C9 1.384(6) . ? C8 H8 0.9300 . ? C9 O2 1.343(5) . ? C9 C10 1.481(7) . ? C10 C15 1.393(7) . ? C10 C11 1.409(7) . ? C11 C12 1.371(7) . ? C11 H11 0.9300 . ? C12 C13 1.375(8) . ? C12 H12 0.9300 . ? C13 C14 1.415(7) . ? C13 H13 0.9300 . ? C14 C15 1.386(7) . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? C16 C17 1.400(7) . ? C16 C21 1.400(7) . ? C16 H16 0.9300 . ? C17 C18 1.383(8) . ? C17 H17 0.9300 . ? C18 C19 1.403(8) . ? C18 H18 0.9300 . ? C19 C20 1.387(8) . ? C19 H19 0.9300 . ? C20 C21 1.374(7) . ? C20 H20 0.9300 . ? C21 C22 1.521(6) . ? C22 O3 1.279(5) . ? C22 C23 1.401(7) . ? C23 C24 1.392(7) . ? C23 H23 0.9300 . ? C24 O4 1.302(5) . ? C24 C25 1.499(7) . ? C25 C30 1.379(8) . ? C25 C26 1.382(7) . ? C26 C27 1.367(8) . ? C26 H26 0.9300 . ? C27 C28 1.367(8) . ? C27 H27 0.9300 . ? C28 C29 1.415(8) . ? C28 H28 0.9300 . ? C29 C30 1.382(8) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? C31 C36 1.388(7) . ? C31 C32 1.389(7) . ? C31 H31 0.9300 . ? C32 C33 1.369(7) . ? C32 H32 0.9300 . ? C33 C34 1.405(8) . ? C33 H33 0.9300 . ? C34 C35 1.386(8) . ? C34 H34 0.9300 . ? C35 C36 1.407(7) . ? C35 H35 0.9300 . ? C36 C37 1.523(8) . ? C37 O5 1.229(5) . ? C37 C38 1.390(8) . ? C38 C39 1.386(7) . ? C38 H38 0.9300 . ? C39 O6 1.324(4) . ? C39 C40 1.478(7) . ? C40 C41 1.375(7) . ? C40 C45 1.417(7) . ? C41 C42 1.363(8) . ? C41 H41 0.9300 . ? C42 C43 1.378(8) . ? C42 H42 0.9300 . ? C43 C44 1.399(7) . ? C43 H43 0.9300 . ? C44 C45 1.376(7) . ? C44 H44 0.9300 . ? C45 H45 0.9300 . ? C46 C47 1.394(7) . ? C46 N1 1.398(5) . ? C46 H46 0.9300 . ? C47 C62 1.355(5) . ? C47 N3 1.396(5) . ? C48 N3 1.370(5) . ? C48 C49 1.412(7) . ? C48 H48 0.9300 . ? C49 N1 1.383(4) . ? C49 C50 1.403(7) . ? C50 C51 1.370(5) . ? C50 N2 1.400(5) . ? C51 C52 1.337(7) . ? C51 H51 0.9300 . ? C52 C53 1.437(7) . ? C52 C58 1.462(7) . ? C53 C54 1.402(7) . ? C53 C55 1.498(7) . ? C54 N2 1.336(6) . ? C54 H54 0.9300 . ? C55 C56 1.573(7) . ? C55 C59 1.583(8) . ? C55 H55 0.9800 . ? C56 C57 1.522(7) . ? C56 H56A 0.9700 . ? C56 H56B 0.9700 . ? C57 C58 1.596(7) . ? C57 C59 1.628(8) . ? C57 H57 0.9800 . ? C58 H58A 0.9700 . ? C58 H58B 0.9700 . ? C59 C61 1.496(8) . ? C59 C60 1.511(8) . ? C60 H60A 0.9600 . ? C60 H60B 0.9600 . ? C60 H60C 0.9600 . ? C61 H61A 0.9600 . ? C61 H61B 0.9600 . ? C61 H61C 0.9600 . ? C62 C63 1.373(7) . ? C62 N4 1.399(6) . ? C63 C64 1.390(7) . ? C63 H63 0.9300 . ? C64 C65 1.407(8) . ? C64 C67 1.540(8) . ? C65 C66 1.409(7) . ? C65 C70 1.535(7) . ? C66 N4 1.368(6) . ? C66 H66 0.9300 . ? C67 C68 1.553(7) . ? C67 H67A 0.9700 . ? C67 H67B 0.9700 . ? C68 C69 1.562(7) . ? C68 C71 1.585(7) . ? C68 H68 0.9800 . ? C69 C70 1.532(7) . ? C69 H69A 0.9700 . ? C69 H69B 0.9700 . ? C70 C71 1.601(7) . ? C70 H70 0.9800 . ? C71 C73 1.552(7) . ? C71 C72 1.552(7) . ? C72 H72A 0.9600 . ? C72 H72B 0.9600 . ? C72 H72C 0.9600 . ? C73 H73A 0.9600 . ? C73 H73B 0.9600 . ? C73 H73C 0.9600 . ? Eu1 O2 2.280(3) . ? Eu1 O4 2.352(4) . ? Eu1 O6 2.355(3) . ? Eu1 O5 2.366(3) . ? Eu1 O1 2.372(3) . ? Eu1 O3 2.391(3) . ? Eu1 N1 2.591(4) . ? Eu1 N2 2.633(4) . ? O1W H1WA 0.8500 . ? O1W H1WC 0.8501 . ? O2W H2WB 0.8500 . ? O2W H2WC 0.8501 . ? O3W H3WD 0.8500 . ? O3W H3WC 0.8500 . ? O4W H4WA 0.8500 . ? O4W H4WC 0.8499 . ? O5W H5WA 0.8500 . ? O5W H5WB 0.8500 . ? O6W H6WD 0.8500 . ? O6W H6WC 0.8499 . ? 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 C2 C1 C6 119.2(5) . . ? C2 C1 H1 120.4 . . ? C6 C1 H1 120.4 . . ? C3 C2 C1 121.5(6) . . ? C3 C2 H2 119.2 . . ? C1 C2 H2 119.2 . . ? C2 C3 C4 120.9(6) . . ? C2 C3 H3 119.5 . . ? C4 C3 H3 119.5 . . ? C5 C4 C3 117.8(5) . . ? C5 C4 H4 121.1 . . ? C3 C4 H4 121.1 . . ? C6 C5 C4 122.5(5) . . ? C6 C5 H5 118.7 . . ? C4 C5 H5 118.7 . . ? C5 C6 C1 117.9(5) . . ? C5 C6 C7 124.2(5) . . ? C1 C6 C7 117.8(4) . . ? O1 C7 C8 127.0(4) . . ? O1 C7 C6 115.0(4) . . ? C8 C7 C6 117.8(4) . . ? C7 C8 C9 125.6(4) . . ? C7 C8 H8 117.2 . . ? C9 C8 H8 117.2 . . ? O2 C9 C8 120.5(4) . . ? O2 C9 C10 115.8(4) . . ? C8 C9 C10 123.7(4) . . ? C15 C10 C11 119.4(5) . . ? C15 C10 C9 119.6(4) . . ? C11 C10 C9 121.0(4) . . ? C12 C11 C10 119.9(5) . . ? C12 C11 H11 120.1 . . ? C10 C11 H11 120.1 . . ? C11 C12 C13 121.4(5) . . ? C11 C12 H12 119.3 . . ? C13 C12 H12 119.3 . . ? C12 C13 C14 119.3(5) . . ? C12 C13 H13 120.3 . . ? C14 C13 H13 120.3 . . ? C15 C14 C13 119.7(5) . . ? C15 C14 H14 120.1 . . ? C13 C14 H14 120.1 . . ? C14 C15 C10 120.2(5) . . ? C14 C15 H15 119.9 . . ? C10 C15 H15 119.9 . . ? C17 C16 C21 120.3(4) . . ? C17 C16 H16 119.8 . . ? C21 C16 H16 119.8 . . ? C18 C17 C16 118.7(5) . . ? C18 C17 H17 120.7 . . ? C16 C17 H17 120.7 . . ? C17 C18 C19 121.7(6) . . ? C17 C18 H18 119.1 . . ? C19 C18 H18 119.1 . . ? C20 C19 C18 118.1(6) . . ? C20 C19 H19 121.0 . . ? C18 C19 H19 121.0 . . ? C21 C20 C19 121.7(5) . . ? C21 C20 H20 119.2 . . ? C19 C20 H20 119.2 . . ? C20 C21 C16 119.5(4) . . ? C20 C21 C22 121.6(4) . . ? C16 C21 C22 118.8(4) . . ? O3 C22 C23 126.7(4) . . ? O3 C22 C21 114.0(4) . . ? C23 C22 C21 119.2(4) . . ? C24 C23 C22 121.0(4) . . ? C24 C23 H23 119.5 . . ? C22 C23 H23 119.5 . . ? O4 C24 C23 126.7(4) . . ? O4 C24 C25 112.7(4) . . ? C23 C24 C25 120.5(5) . . ? C30 C25 C26 119.9(5) . . ? C30 C25 C24 117.0(5) . . ? C26 C25 C24 122.7(5) . . ? C27 C26 C25 120.1(5) . . ? C27 C26 H26 119.9 . . ? C25 C26 H26 119.9 . . ? C28 C27 C26 121.5(6) . . ? C28 C27 H27 119.2 . . ? C26 C27 H27 119.2 . . ? C27 C28 C29 118.3(5) . . ? C27 C28 H28 120.8 . . ? C29 C28 H28 120.8 . . ? C30 C29 C28 120.1(5) . . ? C30 C29 H29 119.9 . . ? C28 C29 H29 119.9 . . ? C25 C30 C29 119.8(5) . . ? C25 C30 H30 120.1 . . ? C29 C30 H30 120.1 . . ? C36 C31 C32 119.5(5) . . ? C36 C31 H31 120.2 . . ? C32 C31 H31 120.2 . . ? C33 C32 C31 122.2(5) . . ? C33 C32 H32 118.9 . . ? C31 C32 H32 118.9 . . ? C32 C33 C34 118.7(5) . . ? C32 C33 H33 120.7 . . ? C34 C33 H33 120.7 . . ? C35 C34 C33 120.0(5) . . ? C35 C34 H34 120.0 . . ? C33 C34 H34 120.0 . . ? C34 C35 C36 120.5(5) . . ? C34 C35 H35 119.8 . . ? C36 C35 H35 119.8 . . ? C31 C36 C35 119.1(5) . . ? C31 C36 C37 120.9(4) . . ? C35 C36 C37 120.0(5) . . ? O5 C37 C38 129.7(5) . . ? O5 C37 C36 114.4(4) . . ? C38 C37 C36 115.3(5) . . ? C39 C38 C37 121.4(5) . . ? C39 C38 H38 119.3 . . ? C37 C38 H38 119.3 . . ? O6 C39 C38 123.4(4) . . ? O6 C39 C40 117.6(4) . . ? C38 C39 C40 118.5(4) . . ? C41 C40 C45 116.4(5) . . ? C41 C40 C39 125.2(5) . . ? C45 C40 C39 117.8(5) . . ? C42 C41 C40 123.9(5) . . ? C42 C41 H41 118.0 . . ? C40 C41 H41 118.0 . . ? C41 C42 C43 119.1(5) . . ? C41 C42 H42 120.5 . . ? C43 C42 H42 120.5 . . ? C42 C43 C44 119.8(5) . . ? C42 C43 H43 120.1 . . ? C44 C43 H43 120.1 . . ? C45 C44 C43 119.9(5) . . ? C45 C44 H44 120.1 . . ? C43 C44 H44 120.1 . . ? C44 C45 C40 120.9(5) . . ? C44 C45 H45 119.5 . . ? C40 C45 H45 119.5 . . ? C47 C46 N1 120.0(4) . . ? C47 C46 H46 120.0 . . ? N1 C46 H46 120.0 . . ? C62 C47 C46 123.0(4) . . ? C62 C47 N3 117.2(3) . . ? C46 C47 N3 119.8(4) . . ? N3 C48 C49 120.9(4) . . ? N3 C48 H48 119.5 . . ? C49 C48 H48 119.5 . . ? N1 C49 C50 118.0(4) . . ? N1 C49 C48 119.0(4) . . ? C50 C49 C48 122.9(4) . . ? C51 C50 N2 117.7(4) . . ? C51 C50 C49 126.3(4) . . ? N2 C50 C49 115.8(4) . . ? C52 C51 C50 124.3(5) . . ? C52 C51 H51 117.8 . . ? C50 C51 H51 117.8 . . ? C51 C52 C53 117.7(5) . . ? C51 C52 C58 124.2(5) . . ? C53 C52 C58 117.7(5) . . ? C54 C53 C52 117.3(5) . . ? C54 C53 C55 123.5(5) . . ? C52 C53 C55 119.2(4) . . ? N2 C54 C53 122.3(5) . . ? N2 C54 H54 118.8 . . ? C53 C54 H54 118.8 . . ? C53 C55 C56 104.7(4) . . ? C53 C55 C59 110.0(4) . . ? C56 C55 C59 85.8(4) . . ? C53 C55 H55 117.2 . . ? C56 C55 H55 117.2 . . ? C59 C55 H55 117.2 . . ? C57 C56 C55 89.2(4) . . ? C57 C56 H56A 113.8 . . ? C55 C56 H56A 113.8 . . ? C57 C56 H56B 113.8 . . ? C55 C56 H56B 113.8 . . ? H56A C56 H56B 111.0 . . ? C56 C57 C58 106.1(4) . . ? C56 C57 C59 85.9(4) . . ? C58 C57 C59 112.1(4) . . ? C56 C57 H57 116.2 . . ? C58 C57 H57 116.2 . . ? C59 C57 H57 116.2 . . ? C52 C58 C57 111.8(5) . . ? C52 C58 H58A 109.3 . . ? C57 C58 H58A 109.3 . . ? C52 C58 H58B 109.3 . . ? C57 C58 H58B 109.3 . . ? H58A C58 H58B 107.9 . . ? C61 C59 C60 114.4(5) . . ? C61 C59 C55 114.2(5) . . ? C60 C59 C55 119.9(5) . . ? C61 C59 C57 108.0(5) . . ? C60 C59 C57 110.7(5) . . ? C55 C59 C57 85.2(4) . . ? C59 C60 H60A 109.5 . . ? C59 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C59 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C59 C61 H61A 109.5 . . ? C59 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C59 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C47 C62 C63 126.4(4) . . ? C47 C62 N4 114.5(4) . . ? C63 C62 N4 119.1(4) . . ? C62 C63 C64 121.6(4) . . ? C62 C63 H63 119.2 . . ? C64 C63 H63 119.2 . . ? C63 C64 C65 119.3(5) . . ? C63 C64 C67 124.0(5) . . ? C65 C64 C67 116.6(4) . . ? C64 C65 C66 118.6(5) . . ? C64 C65 C70 118.5(5) . . ? C66 C65 C70 122.8(5) . . ? N4 C66 C65 120.7(4) . . ? N4 C66 H66 119.7 . . ? C65 C66 H66 119.7 . . ? C64 C67 C68 111.6(4) . . ? C64 C67 H67A 109.3 . . ? C68 C67 H67A 109.3 . . ? C64 C67 H67B 109.3 . . ? C68 C67 H67B 109.3 . . ? H67A C67 H67B 108.0 . . ? C67 C68 C69 113.0(4) . . ? C67 C68 C71 107.9(4) . . ? C69 C68 C71 85.6(4) . . ? C67 C68 H68 115.5 . . ? C69 C68 H68 115.5 . . ? C71 C68 H68 115.5 . . ? C70 C69 C68 88.3(4) . . ? C70 C69 H69A 113.9 . . ? C68 C69 H69A 113.9 . . ? C70 C69 H69B 113.9 . . ? C68 C69 H69B 113.9 . . ? H69A C69 H69B 111.1 . . ? C69 C70 C65 110.2(4) . . ? C69 C70 C71 86.1(4) . . ? C65 C70 C71 106.1(4) . . ? C69 C70 H70 116.7 . . ? C65 C70 H70 116.7 . . ? C71 C70 H70 116.7 . . ? C73 C71 C72 106.2(4) . . ? C73 C71 C68 123.2(4) . . ? C72 C71 C68 113.3(4) . . ? C73 C71 C70 119.9(4) . . ? C72 C71 C70 107.5(4) . . ? C68 C71 C70 85.2(3) . . ? C71 C72 H72A 109.5 . . ? C71 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C71 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C71 C73 H73A 109.5 . . ? C71 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C71 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? O2 Eu1 O4 87.53(12) . . ? O2 Eu1 O6 74.58(11) . . ? O4 Eu1 O6 73.76(12) . . ? O2 Eu1 O5 144.71(12) . . ? O4 Eu1 O5 90.89(11) . . ? O6 Eu1 O5 71.16(12) . . ? O2 Eu1 O1 71.33(10) . . ? O4 Eu1 O1 93.12(12) . . ? O6 Eu1 O1 143.91(11) . . ? O5 Eu1 O1 143.92(11) . . ? O2 Eu1 O3 137.10(12) . . ? O4 Eu1 O3 71.67(11) . . ? O6 Eu1 O3 130.11(10) . . ? O5 Eu1 O3 74.54(11) . . ? O1 Eu1 O3 72.81(10) . . ? O2 Eu1 N1 115.41(12) . . ? O4 Eu1 N1 147.83(12) . . ? O6 Eu1 N1 131.99(13) . . ? O5 Eu1 N1 82.73(12) . . ? O1 Eu1 N1 75.02(12) . . ? O3 Eu1 N1 76.25(11) . . ? O2 Eu1 N2 81.29(12) . . ? O4 Eu1 N2 149.07(12) . . ? O6 Eu1 N2 75.48(12) . . ? O5 Eu1 N2 82.22(13) . . ? O1 Eu1 N2 110.14(12) . . ? O3 Eu1 N2 133.69(12) . . ? N1 Eu1 N2 61.29(12) . . ? C49 N1 C46 120.3(3) . . ? C49 N1 Eu1 121.8(2) . . ? C46 N1 Eu1 117.8(2) . . ? C54 N2 C50 120.1(4) . . ? C54 N2 Eu1 118.7(3) . . ? C50 N2 Eu1 120.4(2) . . ? C48 N3 C47 120.0(3) . . ? C66 N4 C62 120.6(4) . . ? C7 O1 Eu1 134.57(19) . . ? C9 O2 Eu1 139.9(2) . . ? C22 O3 Eu1 131.6(2) . . ? C24 O4 Eu1 131.2(2) . . ? C37 O5 Eu1 131.3(2) . . ? C39 O6 Eu1 130.5(2) . . ? H1WA O1W H1WC 109.5 . . ? H2WB O2W H2WC 109.5 . . ? H3WD O3W H3WC 109.5 . . ? H4WA O4W H4WC 109.5 . . ? H5WA O5W H5WB 109.5 . . ? H6WD O6W H6WC 109.8 . . ? 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 C6 C1 C2 C3 0.6(8) . . . . ? C1 C2 C3 C4 0.7(9) . . . . ? C2 C3 C4 C5 -0.1(9) . . . . ? C3 C4 C5 C6 -1.9(9) . . . . ? C4 C5 C6 C1 3.1(8) . . . . ? C4 C5 C6 C7 179.6(5) . . . . ? C2 C1 C6 C5 -2.4(8) . . . . ? C2 C1 C6 C7 -179.2(5) . . . . ? C5 C6 C7 O1 -153.3(5) . . . . ? C1 C6 C7 O1 23.2(7) . . . . ? C5 C6 C7 C8 31.9(8) . . . . ? C1 C6 C7 C8 -151.5(5) . . . . ? O1 C7 C8 C9 -4.6(8) . . . . ? C6 C7 C8 C9 169.4(5) . . . . ? C7 C8 C9 O2 6.0(7) . . . . ? C7 C8 C9 C10 -176.5(5) . . . . ? O2 C9 C10 C15 -24.7(6) . . . . ? C8 C9 C10 C15 157.7(5) . . . . ? O2 C9 C10 C11 155.2(4) . . . . ? C8 C9 C10 C11 -22.5(7) . . . . ? C15 C10 C11 C12 0.4(7) . . . . ? C9 C10 C11 C12 -179.5(5) . . . . ? C10 C11 C12 C13 -0.5(8) . . . . ? C11 C12 C13 C14 -0.1(8) . . . . ? C12 C13 C14 C15 0.9(8) . . . . ? C13 C14 C15 C10 -1.1(8) . . . . ? C11 C10 C15 C14 0.4(7) . . . . ? C9 C10 C15 C14 -179.7(5) . . . . ? C21 C16 C17 C18 -1.0(7) . . . . ? C16 C17 C18 C19 -0.7(8) . . . . ? C17 C18 C19 C20 1.3(9) . . . . ? C18 C19 C20 C21 -0.2(9) . . . . ? C19 C20 C21 C16 -1.4(8) . . . . ? C19 C20 C21 C22 174.9(5) . . . . ? C17 C16 C21 C20 2.0(8) . . . . ? C17 C16 C21 C22 -174.3(4) . . . . ? C20 C21 C22 O3 -153.7(5) . . . . ? C16 C21 C22 O3 22.6(6) . . . . ? C20 C21 C22 C23 23.3(7) . . . . ? C16 C21 C22 C23 -160.5(5) . . . . ? O3 C22 C23 C24 -13.7(8) . . . . ? C21 C22 C23 C24 169.8(5) . . . . ? C22 C23 C24 O4 10.0(8) . . . . ? C22 C23 C24 C25 -173.5(4) . . . . ? O4 C24 C25 C30 16.6(6) . . . . ? C23 C24 C25 C30 -160.3(5) . . . . ? O4 C24 C25 C26 -170.9(4) . . . . ? C23 C24 C25 C26 12.2(7) . . . . ? C30 C25 C26 C27 -3.4(8) . . . . ? C24 C25 C26 C27 -175.7(5) . . . . ? C25 C26 C27 C28 4.4(8) . . . . ? C26 C27 C28 C29 -3.5(8) . . . . ? C27 C28 C29 C30 1.7(8) . . . . ? C26 C25 C30 C29 1.6(8) . . . . ? C24 C25 C30 C29 174.3(5) . . . . ? C28 C29 C30 C25 -0.8(8) . . . . ? C36 C31 C32 C33 0.0(9) . . . . ? C31 C32 C33 C34 0.2(9) . . . . ? C32 C33 C34 C35 -0.5(8) . . . . ? C33 C34 C35 C36 0.6(8) . . . . ? C32 C31 C36 C35 0.1(8) . . . . ? C32 C31 C36 C37 178.5(5) . . . . ? C34 C35 C36 C31 -0.4(8) . . . . ? C34 C35 C36 C37 -178.8(5) . . . . ? C31 C36 C37 O5 26.4(7) . . . . ? C35 C36 C37 O5 -155.2(5) . . . . ? C31 C36 C37 C38 -145.2(5) . . . . ? C35 C36 C37 C38 33.1(7) . . . . ? O5 C37 C38 C39 1.6(9) . . . . ? C36 C37 C38 C39 171.7(5) . . . . ? C37 C38 C39 O6 6.4(8) . . . . ? C37 C38 C39 C40 177.6(5) . . . . ? O6 C39 C40 C41 169.6(5) . . . . ? C38 C39 C40 C41 -2.2(8) . . . . ? O6 C39 C40 C45 -19.3(7) . . . . ? C38 C39 C40 C45 168.9(5) . . . . ? C45 C40 C41 C42 1.3(9) . . . . ? C39 C40 C41 C42 172.6(5) . . . . ? C40 C41 C42 C43 -2.1(9) . . . . ? C41 C42 C43 C44 2.9(9) . . . . ? C42 C43 C44 C45 -3.0(9) . . . . ? C43 C44 C45 C40 2.3(9) . . . . ? C41 C40 C45 C44 -1.4(8) . . . . ? C39 C40 C45 C44 -173.3(5) . . . . ? N1 C46 C47 C62 -175.6(4) . . . . ? N1 C46 C47 N3 1.7(7) . . . . ? N3 C48 C49 N1 -0.6(6) . . . . ? N3 C48 C49 C50 175.2(4) . . . . ? N1 C49 C50 C51 178.1(4) . . . . ? C48 C49 C50 C51 2.2(8) . . . . ? N1 C49 C50 N2 3.7(6) . . . . ? C48 C49 C50 N2 -172.1(4) . . . . ? N2 C50 C51 C52 -6.0(6) . . . . ? C49 C50 C51 C52 179.8(4) . . . . ? C50 C51 C52 C53 9.4(7) . . . . ? C50 C51 C52 C58 -178.4(4) . . . . ? C51 C52 C53 C54 -6.9(7) . . . . ? C58 C52 C53 C54 -179.6(4) . . . . ? C51 C52 C53 C55 175.5(4) . . . . ? C58 C52 C53 C55 2.8(7) . . . . ? C52 C53 C54 N2 1.6(7) . . . . ? C55 C53 C54 N2 179.1(4) . . . . ? C54 C53 C55 C56 -135.6(5) . . . . ? C52 C53 C55 C56 41.8(6) . . . . ? C54 C53 C55 C59 133.6(5) . . . . ? C52 C53 C55 C59 -49.0(6) . . . . ? C53 C55 C56 C57 -81.0(4) . . . . ? C59 C55 C56 C57 28.6(4) . . . . ? C55 C56 C57 C58 84.1(4) . . . . ? C55 C56 C57 C59 -27.7(4) . . . . ? C51 C52 C58 C57 -173.9(5) . . . . ? C53 C52 C58 C57 -1.7(6) . . . . ? C56 C57 C58 C52 -46.2(6) . . . . ? C59 C57 C58 C52 46.0(6) . . . . ? C53 C55 C59 C61 -174.9(5) . . . . ? C56 C55 C59 C61 80.9(5) . . . . ? C53 C55 C59 C60 -33.7(7) . . . . ? C56 C55 C59 C60 -137.9(6) . . . . ? C53 C55 C59 C57 77.5(4) . . . . ? C56 C55 C59 C57 -26.7(4) . . . . ? C56 C57 C59 C61 -86.2(5) . . . . ? C58 C57 C59 C61 168.0(4) . . . . ? C56 C57 C59 C60 147.8(4) . . . . ? C58 C57 C59 C60 42.1(6) . . . . ? C56 C57 C59 C55 27.6(4) . . . . ? C58 C57 C59 C55 -78.1(5) . . . . ? C46 C47 C62 C63 152.4(4) . . . . ? N3 C47 C62 C63 -25.0(6) . . . . ? C46 C47 C62 N4 -27.9(5) . . . . ? N3 C47 C62 N4 154.8(3) . . . . ? C47 C62 C63 C64 -179.3(4) . . . . ? N4 C62 C63 C64 0.9(7) . . . . ? C62 C63 C64 C65 -0.4(7) . . . . ? C62 C63 C64 C67 175.5(5) . . . . ? C63 C64 C65 C66 -1.5(7) . . . . ? C67 C64 C65 C66 -177.7(5) . . . . ? C63 C64 C65 C70 -179.6(4) . . . . ? C67 C64 C65 C70 4.2(7) . . . . ? C64 C65 C66 N4 3.0(7) . . . . ? C70 C65 C66 N4 -179.1(4) . . . . ? C63 C64 C67 C68 179.2(4) . . . . ? C65 C64 C67 C68 -4.7(6) . . . . ? C64 C67 C68 C69 -41.7(6) . . . . ? C64 C67 C68 C71 51.1(5) . . . . ? C67 C68 C69 C70 78.4(5) . . . . ? C71 C68 C69 C70 -29.1(4) . . . . ? C68 C69 C70 C65 -76.9(5) . . . . ? C68 C69 C70 C71 28.8(4) . . . . ? C64 C65 C70 C69 43.3(6) . . . . ? C66 C65 C70 C69 -134.7(5) . . . . ? C64 C65 C70 C71 -48.4(6) . . . . ? C66 C65 C70 C71 133.6(5) . . . . ? C67 C68 C71 C73 38.0(6) . . . . ? C69 C68 C71 C73 150.7(5) . . . . ? C67 C68 C71 C72 168.1(4) . . . . ? C69 C68 C71 C72 -79.2(5) . . . . ? C67 C68 C71 C70 -84.9(4) . . . . ? C69 C68 C71 C70 27.9(4) . . . . ? C69 C70 C71 C73 -154.3(5) . . . . ? C65 C70 C71 C73 -44.4(6) . . . . ? C69 C70 C71 C72 84.5(5) . . . . ? C65 C70 C71 C72 -165.6(4) . . . . ? C69 C70 C71 C68 -28.4(4) . . . . ? C65 C70 C71 C68 81.5(4) . . . . ? C50 C49 N1 C46 -173.6(4) . . . . ? C48 C49 N1 C46 2.3(5) . . . . ? C50 C49 N1 Eu1 10.1(5) . . . . ? C48 C49 N1 Eu1 -173.9(3) . . . . ? C47 C46 N1 C49 -2.9(6) . . . . ? C47 C46 N1 Eu1 173.5(3) . . . . ? O2 Eu1 N1 C49 -75.6(3) . . . . ? O4 Eu1 N1 C49 152.7(2) . . . . ? O6 Eu1 N1 C49 16.3(3) . . . . ? O5 Eu1 N1 C49 72.7(3) . . . . ? O1 Eu1 N1 C49 -136.0(3) . . . . ? O3 Eu1 N1 C49 148.5(3) . . . . ? N2 Eu1 N1 C49 -12.4(2) . . . . ? O2 Eu1 N1 C46 108.1(2) . . . . ? O4 Eu1 N1 C46 -23.7(4) . . . . ? O6 Eu1 N1 C46 -160.1(2) . . . . ? O5 Eu1 N1 C46 -103.7(2) . . . . ? O1 Eu1 N1 C46 47.7(2) . . . . ? O3 Eu1 N1 C46 -27.9(2) . . . . ? N2 Eu1 N1 C46 171.3(3) . . . . ? C53 C54 N2 C50 1.8(7) . . . . ? C53 C54 N2 Eu1 -167.9(4) . . . . ? C51 C50 N2 C54 0.1(5) . . . . ? C49 C50 N2 C54 174.9(3) . . . . ? C51 C50 N2 Eu1 169.6(3) . . . . ? C49 C50 N2 Eu1 -15.6(5) . . . . ? O2 Eu1 N2 C54 -50.7(3) . . . . ? O4 Eu1 N2 C54 19.4(5) . . . . ? O6 Eu1 N2 C54 25.6(3) . . . . ? O5 Eu1 N2 C54 98.0(4) . . . . ? O1 Eu1 N2 C54 -117.0(3) . . . . ? O3 Eu1 N2 C54 157.9(3) . . . . ? N1 Eu1 N2 C54 -176.0(4) . . . . ? O2 Eu1 N2 C50 139.7(3) . . . . ? O4 Eu1 N2 C50 -150.2(3) . . . . ? O6 Eu1 N2 C50 -144.1(3) . . . . ? O5 Eu1 N2 C50 -71.6(3) . . . . ? O1 Eu1 N2 C50 73.3(3) . . . . ? O3 Eu1 N2 C50 -11.8(3) . . . . ? N1 Eu1 N2 C50 14.3(3) . . . . ? C49 C48 N3 C47 -0.6(6) . . . . ? C62 C47 N3 C48 177.5(3) . . . . ? C46 C47 N3 C48 0.1(6) . . . . ? C65 C66 N4 C62 -2.5(7) . . . . ? C47 C62 N4 C66 -179.2(4) . . . . ? C63 C62 N4 C66 0.6(7) . . . . ? C8 C7 O1 Eu1 -6.9(7) . . . . ? C6 C7 O1 Eu1 179.0(2) . . . . ? O2 Eu1 O1 C7 10.4(3) . . . . ? O4 Eu1 O1 C7 -75.9(3) . . . . ? O6 Eu1 O1 C7 -9.5(4) . . . . ? O5 Eu1 O1 C7 -171.7(3) . . . . ? O3 Eu1 O1 C7 -145.6(3) . . . . ? N1 Eu1 O1 C7 134.4(3) . . . . ? N2 Eu1 O1 C7 83.3(3) . . . . ? C8 C9 O2 Eu1 4.7(6) . . . . ? C10 C9 O2 Eu1 -173.1(2) . . . . ? O4 Eu1 O2 C9 84.5(3) . . . . ? O6 Eu1 O2 C9 158.3(3) . . . . ? O5 Eu1 O2 C9 172.5(3) . . . . ? O1 Eu1 O2 C9 -9.6(3) . . . . ? O3 Eu1 O2 C9 25.1(4) . . . . ? N1 Eu1 O2 C9 -72.1(3) . . . . ? N2 Eu1 O2 C9 -124.4(3) . . . . ? C23 C22 O3 Eu1 -15.2(6) . . . . ? C21 C22 O3 Eu1 161.5(2) . . . . ? O2 Eu1 O3 C22 94.2(3) . . . . ? O4 Eu1 O3 C22 29.2(3) . . . . ? O6 Eu1 O3 C22 -19.1(4) . . . . ? O5 Eu1 O3 C22 -67.0(3) . . . . ? O1 Eu1 O3 C22 128.6(3) . . . . ? N1 Eu1 O3 C22 -153.1(3) . . . . ? N2 Eu1 O3 C22 -129.7(3) . . . . ? C23 C24 O4 Eu1 22.8(6) . . . . ? C25 C24 O4 Eu1 -153.9(3) . . . . ? O2 Eu1 O4 C24 -174.5(3) . . . . ? O6 Eu1 O4 C24 110.8(3) . . . . ? O5 Eu1 O4 C24 40.8(3) . . . . ? O1 Eu1 O4 C24 -103.4(3) . . . . ? O3 Eu1 O4 C24 -32.6(3) . . . . ? N1 Eu1 O4 C24 -36.9(4) . . . . ? N2 Eu1 O4 C24 117.0(3) . . . . ? C38 C37 O5 Eu1 19.9(7) . . . . ? C36 C37 O5 Eu1 -150.3(3) . . . . ? O2 Eu1 O5 C37 -44.1(4) . . . . ? O4 Eu1 O5 C37 42.9(3) . . . . ? O6 Eu1 O5 C37 -29.6(3) . . . . ? O1 Eu1 O5 C37 139.4(3) . . . . ? O3 Eu1 O5 C37 113.6(3) . . . . ? N1 Eu1 O5 C37 -168.7(3) . . . . ? N2 Eu1 O5 C37 -106.9(3) . . . . ? C38 C39 O6 Eu1 -36.0(5) . . . . ? C40 C39 O6 Eu1 152.6(3) . . . . ? O2 Eu1 O6 C39 -151.1(3) . . . . ? O4 Eu1 O6 C39 -59.1(3) . . . . ? O5 Eu1 O6 C39 37.5(3) . . . . ? O1 Eu1 O6 C39 -131.5(3) . . . . ? O3 Eu1 O6 C39 -11.5(4) . . . . ? N1 Eu1 O6 C39 98.4(3) . . . . ? N2 Eu1 O6 C39 124.1(3) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.953 _refine_diff_density_min -0.875 _refine_diff_density_rms 0.071 data_R-2 _database_code_depnum_ccdc_archive 'CCDC 859927' #TrackingRef 'R-2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C118 H96 Eu2 N4 O12, H2 O' _chemical_formula_sum 'C118 H98 Eu2 N4 O13' _chemical_formula_weight 2083.92 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P2(1) ' _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 13.9513(8) _cell_length_b 20.0822(8) _cell_length_c 18.7419(11) _cell_angle_alpha 90.00 _cell_angle_beta 104.474(6) _cell_angle_gamma 90.00 _cell_volume 5084.3(5) _cell_formula_units_Z 2 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 4736 _cell_measurement_theta_min 2.11 _cell_measurement_theta_max 23.71 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.361 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2128 _exptl_absorpt_coefficient_mu 1.287 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6 _exptl_absorpt_correction_T_max 0.7 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Aepex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23895 _diffrn_reflns_av_R_equivalents 0.0322 _diffrn_reflns_av_sigmaI/netI 0.0648 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 26.00 _reflns_number_total 15407 _reflns_number_gt 13132 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.08P)^2^+1.22P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.053(11) _chemical_absolute_configuration UNK _refine_ls_number_reflns 15407 _refine_ls_number_parameters 1265 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0631 _refine_ls_R_factor_gt 0.0550 _refine_ls_wR_factor_ref 0.1273 _refine_ls_wR_factor_gt 0.1252 _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_restrained_S_all 1.038 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.2721(6) -0.1031(4) 0.2873(5) 0.0393(18) Uani 1 1 d . . . H1 H 0.3136 -0.0827 0.2620 0.047 Uiso 1 1 calc R . . C2 C 0.3026(6) -0.1618(4) 0.3267(4) 0.0416(18) Uani 1 1 d . . . H2 H 0.3649 -0.1796 0.3293 0.050 Uiso 1 1 calc R . . C3 C 0.2396(6) -0.1924(4) 0.3612(4) 0.045(2) Uani 1 1 d . . . H3 H 0.2605 -0.2310 0.3878 0.053 Uiso 1 1 calc R . . C4 C 0.1447(6) -0.1682(4) 0.3583(4) 0.0393(18) Uani 1 1 d . . . H4 H 0.1016 -0.1910 0.3804 0.047 Uiso 1 1 calc R . . C5 C 0.1173(5) -0.1081(4) 0.3206(4) 0.0358(17) Uani 1 1 d . . . H5 H 0.0555 -0.0898 0.3191 0.043 Uiso 1 1 calc R . . C6 C 0.1807(6) -0.0749(4) 0.2853(4) 0.0381(17) Uani 1 1 d . . . C7 C 0.1519(6) -0.0095(4) 0.2445(4) 0.0419(19) Uani 1 1 d . . . C8 C 0.0731(6) 0.0269(4) 0.2654(4) 0.0371(17) Uani 1 1 d . . . H8 H 0.0347 0.0070 0.2935 0.045 Uiso 1 1 calc R . . C9 C 0.0566(5) 0.0954(4) 0.2409(3) 0.0314(16) Uani 1 1 d . . . C10 C -0.0282(6) 0.1321(4) 0.2605(3) 0.0353(17) Uani 1 1 d . . . C11 C -0.1073(5) 0.1010(5) 0.2807(4) 0.0404(19) Uani 1 1 d . . . H11 H -0.1090 0.0548 0.2845 0.048 Uiso 1 1 calc R . . C12 C -0.1836(5) 0.1396(4) 0.2952(4) 0.0365(16) Uani 1 1 d . . . H12 H -0.2373 0.1193 0.3074 0.044 Uiso 1 1 calc R . . C13 C -0.1785(6) 0.2070(5) 0.2913(4) 0.047(2) Uani 1 1 d . . . H13 H -0.2283 0.2325 0.3027 0.056 Uiso 1 1 calc R . . C14 C -0.1020(6) 0.2387(4) 0.2711(4) 0.0395(18) Uani 1 1 d . . . H14 H -0.1016 0.2849 0.2674 0.047 Uiso 1 1 calc R . . C15 C -0.0262(5) 0.2020(4) 0.2563(4) 0.0365(17) Uani 1 1 d . . . H15 H 0.0264 0.2233 0.2436 0.044 Uiso 1 1 calc R . . C16 C 0.1936(6) -0.0673(4) -0.0118(5) 0.045(2) Uani 1 1 d . . . H16 H 0.2421 -0.0636 0.0322 0.054 Uiso 1 1 calc R . . C17 C 0.1644(6) -0.1304(5) -0.0419(4) 0.0423(19) Uani 1 1 d . . . H17 H 0.1931 -0.1687 -0.0177 0.051 Uiso 1 1 calc R . . C18 C 0.0921(6) -0.1354(4) -0.1081(4) 0.0388(18) Uani 1 1 d . . . H18 H 0.0719 -0.1772 -0.1276 0.047 Uiso 1 1 calc R . . C19 C 0.0511(6) -0.0800(4) -0.1444(4) 0.0411(18) Uani 1 1 d . . . H19 H 0.0034 -0.0839 -0.1888 0.049 Uiso 1 1 calc R . . C20 C 0.0804(5) -0.0164(4) -0.1149(4) 0.0358(17) Uani 1 1 d . . . H20 H 0.0530 0.0215 -0.1405 0.043 Uiso 1 1 calc R . . C21 C 0.1494(5) -0.0102(4) -0.0484(4) 0.0360(17) Uani 1 1 d . . . C22 C 0.1721(5) 0.0554(4) -0.0092(3) 0.0312(16) Uani 1 1 d . . . C23 C 0.1352(5) 0.1130(4) -0.0416(4) 0.0374(16) Uani 1 1 d . . . H23 H 0.1093 0.1131 -0.0924 0.045 Uiso 1 1 calc R . . C24 C 0.1338(6) 0.1720(4) -0.0035(4) 0.0400(18) Uani 1 1 d . . . C25 C 0.0965(5) 0.2365(4) -0.0435(4) 0.0379(17) Uani 1 1 d . . . C26 C 0.1022(6) 0.2444(5) -0.1161(5) 0.046(2) Uani 1 1 d . . . H26 H 0.1270 0.2099 -0.1393 0.055 Uiso 1 1 calc R . . C27 C 0.0717(6) 0.3028(4) -0.1545(4) 0.0355(17) Uani 1 1 d . . . H27 H 0.0746 0.3078 -0.2032 0.043 Uiso 1 1 calc R . . C28 C 0.0357(6) 0.3551(4) -0.1167(4) 0.0411(18) Uani 1 1 d . . . H28 H 0.0147 0.3947 -0.1413 0.049 Uiso 1 1 calc R . . C29 C 0.0313(5) 0.3480(4) -0.0444(5) 0.0414(19) Uani 1 1 d . . . H29 H 0.0084 0.3828 -0.0203 0.050 Uiso 1 1 calc R . . C30 C 0.0618(6) 0.2877(4) -0.0073(5) 0.045(2) Uani 1 1 d . . . H30 H 0.0586 0.2822 0.0413 0.054 Uiso 1 1 calc R . . C31 C 0.5057(6) -0.0573(4) 0.1855(4) 0.0398(18) Uani 1 1 d . . . H31 H 0.4375 -0.0584 0.1793 0.048 Uiso 1 1 calc R . . C32 C 0.5565(5) -0.1149(4) 0.1942(4) 0.0346(17) Uani 1 1 d . . . H32 H 0.5234 -0.1554 0.1918 0.041 Uiso 1 1 calc R . . C33 C 0.6631(5) -0.1133(4) 0.2072(4) 0.0386(18) Uani 1 1 d . . . H33 H 0.7002 -0.1523 0.2156 0.046 Uiso 1 1 calc R . . C34 C 0.7094(6) -0.0508(4) 0.2070(4) 0.0380(18) Uani 1 1 d . . . H34 H 0.7777 -0.0485 0.2139 0.046 Uiso 1 1 calc R . . C35 C 0.6538(6) 0.0066(4) 0.1965(4) 0.0384(18) Uani 1 1 d . . . H35 H 0.6850 0.0476 0.1970 0.046 Uiso 1 1 calc R . . C36 C 0.5522(6) 0.0039(4) 0.1853(5) 0.0427(19) Uani 1 1 d . . . C37 C 0.4853(5) 0.0617(4) 0.1739(4) 0.0358(16) Uani 1 1 d . . . C38 C 0.5159(5) 0.1148(4) 0.1466(3) 0.0351(15) Uani 1 1 d . . . H38 H 0.5777 0.1147 0.1361 0.042 Uiso 1 1 calc R . . C39 C 0.4540(6) 0.1753(4) 0.1319(4) 0.0394(18) Uani 1 1 d . . . C40 C 0.4867(6) 0.2315(5) 0.0904(4) 0.0439(19) Uani 1 1 d . . . C41 C 0.5689(6) 0.2246(5) 0.0639(5) 0.049(2) Uani 1 1 d . . . H41 H 0.5947 0.1822 0.0613 0.059 Uiso 1 1 calc R . . C42 C 0.6148(7) 0.2780(4) 0.0412(5) 0.048(2) Uani 1 1 d . . . H42 H 0.6709 0.2714 0.0238 0.057 Uiso 1 1 calc R . . C43 C 0.5773(6) 0.3428(5) 0.0441(4) 0.0408(18) Uani 1 1 d . . . H43 H 0.6074 0.3794 0.0283 0.049 Uiso 1 1 calc R . . C44 C 0.4932(5) 0.3504(4) 0.0714(4) 0.0359(17) Uani 1 1 d . . . H44 H 0.4669 0.3927 0.0734 0.043 Uiso 1 1 calc R . . C45 C 0.4487(6) 0.2968(4) 0.0952(5) 0.047(2) Uani 1 1 d . . . H45 H 0.3940 0.3031 0.1145 0.056 Uiso 1 1 calc R . . C46 C -0.0146(5) 0.6512(4) 0.3387(4) 0.0282(15) Uani 1 1 d . . . H46 H 0.0540 0.6527 0.3476 0.034 Uiso 1 1 calc R . . C47 C -0.0704(5) 0.7103(4) 0.3312(5) 0.0391(18) Uani 1 1 d . . . H47 H -0.0384 0.7513 0.3364 0.047 Uiso 1 1 calc R . . C48 C -0.1714(6) 0.7079(5) 0.3163(5) 0.048(2) Uani 1 1 d . . . H48 H -0.2074 0.7473 0.3106 0.057 Uiso 1 1 calc R . . C49 C -0.2206(6) 0.6483(4) 0.3097(4) 0.0385(18) Uani 1 1 d . . . H49 H -0.2894 0.6474 0.2998 0.046 Uiso 1 1 calc R . . C50 C -0.1665(6) 0.5884(4) 0.3178(4) 0.0403(18) Uani 1 1 d . . . H50 H -0.1997 0.5479 0.3132 0.048 Uiso 1 1 calc R . . C51 C -0.0648(5) 0.5895(4) 0.3325(4) 0.0407(18) Uani 1 1 d . . . C52 C 0.0023(5) 0.5302(4) 0.3443(4) 0.0362(17) Uani 1 1 d . . . C53 C -0.0252(5) 0.4721(4) 0.3725(3) 0.0306(14) Uani 1 1 d . . . H53 H -0.0871 0.4712 0.3827 0.037 Uiso 1 1 calc R . . C54 C 0.0360(6) 0.4106(4) 0.3878(4) 0.0371(17) Uani 1 1 d . . . C55 C -0.0156(6) 0.3530(4) 0.4147(4) 0.0377(18) Uani 1 1 d . . . C56 C -0.1059(6) 0.3509(4) 0.4314(4) 0.0357(17) Uani 1 1 d . . . H56 H -0.1493 0.3867 0.4197 0.043 Uiso 1 1 calc R . . C57 C -0.1327(6) 0.2943(4) 0.4662(4) 0.0325(16) Uani 1 1 d . . . H57 H -0.1942 0.2920 0.4769 0.039 Uiso 1 1 calc R . . C58 C -0.0660(5) 0.2420(4) 0.4842(4) 0.0390(18) Uani 1 1 d . . . H58 H -0.0828 0.2047 0.5080 0.047 Uiso 1 1 calc R . . C59 C 0.0241(5) 0.2444(4) 0.4676(4) 0.0308(15) Uani 1 1 d . . . H59 H 0.0678 0.2088 0.4794 0.037 Uiso 1 1 calc R . . C60 C 0.0502(6) 0.3007(4) 0.4330(4) 0.042(2) Uani 1 1 d . . . H60 H 0.1117 0.3029 0.4223 0.051 Uiso 1 1 calc R . . C61 C 0.3238(7) 0.6596(4) 0.5195(4) 0.0418(19) Uani 1 1 d . . . H61 H 0.2876 0.6579 0.4706 0.050 Uiso 1 1 calc R . . C62 C 0.3546(6) 0.7202(4) 0.5523(5) 0.047(2) Uani 1 1 d . . . H62 H 0.3410 0.7590 0.5244 0.056 Uiso 1 1 calc R . . C63 C 0.4051(5) 0.7242(4) 0.6257(4) 0.0355(17) Uani 1 1 d . . . H63 H 0.4233 0.7654 0.6476 0.043 Uiso 1 1 calc R . . C64 C 0.4283(6) 0.6661(4) 0.6661(4) 0.0369(18) Uani 1 1 d . . . H64 H 0.4633 0.6681 0.7153 0.044 Uiso 1 1 calc R . . C65 C 0.3998(5) 0.6056(4) 0.6340(4) 0.0366(17) Uani 1 1 d . . . H65 H 0.4158 0.5669 0.6618 0.044 Uiso 1 1 calc R . . C66 C 0.3472(6) 0.6008(4) 0.5599(4) 0.0384(18) Uani 1 1 d . . . C67 C 0.3285(6) 0.5321(5) 0.5266(5) 0.039(2) Uani 1 1 d . . . C68 C 0.3680(5) 0.4718(4) 0.5593(4) 0.0374(15) Uani 1 1 d . . . H68 H 0.4051 0.4721 0.6080 0.045 Uiso 1 1 calc R . . C69 C 0.3535(6) 0.4121(4) 0.5212(5) 0.0361(18) Uani 1 1 d . . . C70 C 0.3932(5) 0.3497(4) 0.5611(4) 0.0312(16) Uani 1 1 d . . . C71 C 0.3858(6) 0.3421(4) 0.6328(5) 0.0369(18) Uani 1 1 d . . . H71 H 0.3603 0.3766 0.6556 0.044 Uiso 1 1 calc R . . C72 C 0.4166(6) 0.2827(4) 0.6715(5) 0.0407(19) Uani 1 1 d . . . H72 H 0.4112 0.2777 0.7197 0.049 Uiso 1 1 calc R . . C73 C 0.4553(6) 0.2312(4) 0.6371(4) 0.0396(18) Uani 1 1 d . . . H73 H 0.4765 0.1919 0.6624 0.048 Uiso 1 1 calc R . . C74 C 0.4618(6) 0.2390(4) 0.5654(4) 0.0364(17) Uani 1 1 d . . . H74 H 0.4875 0.2047 0.5425 0.044 Uiso 1 1 calc R . . C75 C 0.4308(5) 0.2973(4) 0.5269(4) 0.0336(16) Uani 1 1 d . . . H75 H 0.4349 0.3017 0.4783 0.040 Uiso 1 1 calc R . . C76 C 0.2105(6) 0.6805(4) 0.2387(4) 0.0420(19) Uani 1 1 d . . . H76 H 0.1747 0.6556 0.2651 0.050 Uiso 1 1 calc R . . C77 C 0.1700(6) 0.7375(4) 0.2011(4) 0.0386(18) Uani 1 1 d . . . H77 H 0.1066 0.7508 0.2025 0.046 Uiso 1 1 calc R . . C78 C 0.2221(6) 0.7748(5) 0.1615(4) 0.042(2) Uani 1 1 d . . . H78 H 0.1939 0.8128 0.1364 0.050 Uiso 1 1 calc R . . C79 C 0.3156(5) 0.7556(4) 0.1593(4) 0.0365(17) Uani 1 1 d . . . H79 H 0.3509 0.7807 0.1329 0.044 Uiso 1 1 calc R . . C80 C 0.3585(6) 0.6979(4) 0.1970(4) 0.0374(18) Uani 1 1 d . . . H80 H 0.4219 0.6848 0.1954 0.045 Uiso 1 1 calc R . . C81 C 0.3056(6) 0.6610(4) 0.2364(4) 0.0397(18) Uani 1 1 d . . . C82 C 0.3333(6) 0.5947(4) 0.2733(4) 0.0360(18) Uani 1 1 d . . . C83 C 0.4087(6) 0.5561(4) 0.2470(4) 0.0320(16) Uani 1 1 d . . . H83 H 0.4444 0.5751 0.2164 0.038 Uiso 1 1 calc R . . C84 C 0.4240(6) 0.4877(4) 0.2711(4) 0.0352(18) Uani 1 1 d . . . C85 C 0.5085(5) 0.4528(4) 0.2514(4) 0.0381(18) Uani 1 1 d . . . C86 C 0.5875(5) 0.4835(4) 0.2340(4) 0.0372(17) Uani 1 1 d . . . H86 H 0.5906 0.5298 0.2333 0.045 Uiso 1 1 calc R . . C87 C 0.6635(6) 0.4459(4) 0.2174(4) 0.0418(18) Uani 1 1 d . . . H87 H 0.7157 0.4670 0.2040 0.050 Uiso 1 1 calc R . . C88 C 0.6605(5) 0.3768(4) 0.2210(4) 0.0393(18) Uani 1 1 d . . . H88 H 0.7112 0.3515 0.2106 0.047 Uiso 1 1 calc R . . C89 C 0.5810(6) 0.3454(5) 0.2402(4) 0.044(2) Uani 1 1 d . . . H89 H 0.5786 0.2992 0.2424 0.053 Uiso 1 1 calc R . . C90 C 0.5059(7) 0.3832(4) 0.2561(4) 0.0432(19) Uani 1 1 d . . . H90 H 0.4538 0.3624 0.2699 0.052 Uiso 1 1 calc R . . C91 C 0.3299(5) 0.0592(4) 0.3513(4) 0.0283(16) Uani 1 1 d . . . H91 H 0.3497 0.0216 0.3297 0.034 Uiso 1 1 calc R . . C92 C 0.3215(6) 0.0562(4) 0.4251(4) 0.0346(18) Uani 1 1 d . . . C93 C 0.2917(5) 0.1133(4) 0.4554(3) 0.0284(14) Uani 1 1 d . . . C94 C 0.2723(6) 0.1729(5) 0.4155(4) 0.0364(18) Uani 1 1 d . . . H94 H 0.2536 0.2107 0.4373 0.044 Uiso 1 1 calc R . . C95 C 0.2811(6) 0.1755(4) 0.3419(4) 0.0336(18) Uani 1 1 d . . . C96 C 0.2603(6) 0.2370(5) 0.3023(4) 0.0361(18) Uani 1 1 d . . . C97 C 0.2563(5) 0.2977(4) 0.3349(4) 0.0345(17) Uani 1 1 d . . . H97 H 0.2643 0.3007 0.3856 0.041 Uiso 1 1 calc R . . C98 C 0.2328(6) 0.2877(4) 0.1831(4) 0.0332(16) Uani 1 1 d . . . H98 H 0.2240 0.2844 0.1324 0.040 Uiso 1 1 calc R . . C99 C 0.2288(6) 0.3507(4) 0.2162(4) 0.0400(19) Uani 1 1 d . . . C100 C 0.2068(6) 0.4092(4) 0.1734(5) 0.0368(18) Uani 1 1 d . . . C101 C 0.2172(6) 0.4121(4) 0.1011(5) 0.0356(18) Uani 1 1 d . . . H101 H 0.2378 0.3748 0.0795 0.043 Uiso 1 1 calc R . . C102 C 0.1963(5) 0.4717(5) 0.0618(4) 0.0394(17) Uani 1 1 d . . . C103 C 0.1695(7) 0.5269(4) 0.0954(5) 0.043(2) Uani 1 1 d . . . C104 C 0.1597(6) 0.5254(4) 0.1674(4) 0.0343(18) Uani 1 1 d . . . H104 H 0.1401 0.5632 0.1888 0.041 Uiso 1 1 calc R . . C105 C 0.1764(5) 0.4694(5) -0.0215(4) 0.0389(17) Uani 1 1 d . . . H10A H 0.2378 0.4626 -0.0360 0.047 Uiso 1 1 calc R . . H10B H 0.1319 0.4329 -0.0409 0.047 Uiso 1 1 calc R . . C106 C 0.1299(6) 0.5350(4) -0.0518(4) 0.0412(18) Uani 1 1 d . . . H106 H 0.1112 0.5386 -0.1056 0.049 Uiso 1 1 calc R . . C107 C 0.0480(6) 0.5546(5) -0.0129(5) 0.050(2) Uani 1 1 d . . . H10C H -0.0010 0.5851 -0.0409 0.060 Uiso 1 1 calc R . . H10D H 0.0170 0.5170 0.0049 0.060 Uiso 1 1 calc R . . C108 C 0.1272(7) 0.5872(5) 0.0446(4) 0.048(2) Uani 1 1 d . . . H108 H 0.1105 0.6279 0.0677 0.058 Uiso 1 1 calc R . . C109 C 0.1929(6) 0.5936(5) -0.0107(5) 0.046(2) Uani 1 1 d . . . C110 C 0.3040(6) 0.5911(5) 0.0188(4) 0.041(2) Uani 1 1 d . . . H11A H 0.3265 0.6316 0.0449 0.061 Uiso 1 1 calc R . . H11B H 0.3346 0.5862 -0.0214 0.061 Uiso 1 1 calc R . . H11C H 0.3215 0.5539 0.0517 0.061 Uiso 1 1 calc R . . C111 C 0.1605(7) 0.6575(5) -0.0551(5) 0.047(2) Uani 1 1 d . . . H11D H 0.1694 0.6949 -0.0222 0.070 Uiso 1 1 calc R . . H11E H 0.0920 0.6540 -0.0809 0.070 Uiso 1 1 calc R . . H11F H 0.1999 0.6636 -0.0899 0.070 Uiso 1 1 calc R . . C112 C 0.2428(5) 0.1028(4) 0.5156(4) 0.0386(19) Uani 1 1 d . . . H11G H 0.1753 0.1191 0.5002 0.046 Uiso 1 1 calc R . . H11H H 0.2770 0.1286 0.5581 0.046 Uiso 1 1 calc R . . C113 C 0.2410(6) 0.0317(4) 0.5376(5) 0.0418(19) Uani 1 1 d . . . H11Q H 0.2098 0.0218 0.5777 0.050 Uiso 1 1 calc R . . C114 C 0.2006(6) -0.0098(4) 0.4608(4) 0.0371(18) Uani 1 1 d . . . H11I H 0.1750 -0.0538 0.4667 0.044 Uiso 1 1 calc R . . H11J H 0.1568 0.0150 0.4214 0.044 Uiso 1 1 calc R . . C115 C 0.3114(6) -0.0078(4) 0.4603(4) 0.0377(19) Uani 1 1 d . . . H11R H 0.3374 -0.0470 0.4404 0.045 Uiso 1 1 calc R . . C116 C 0.3463(6) 0.0027(5) 0.5447(5) 0.046(2) Uani 1 1 d . . . C117 C 0.4404(7) 0.0412(4) 0.5761(5) 0.047(2) Uani 1 1 d . . . H11K H 0.4789 0.0432 0.5403 0.071 Uiso 1 1 calc R . . H11L H 0.4779 0.0194 0.6197 0.071 Uiso 1 1 calc R . . H11M H 0.4241 0.0856 0.5882 0.071 Uiso 1 1 calc R . . C118 C 0.3509(6) -0.0668(4) 0.5817(5) 0.039(2) Uani 1 1 d . . . H11N H 0.4186 -0.0784 0.6035 0.059 Uiso 1 1 calc R . . H11O H 0.3218 -0.0995 0.5453 0.059 Uiso 1 1 calc R . . H11P H 0.3150 -0.0656 0.6193 0.059 Uiso 1 1 calc R . . Eu1 Eu 0.24803(3) 0.11247(7) 0.16578(2) 0.03346(10) Uani 1 1 d . . . Eu2 Eu 0.24074(3) 0.47247(7) 0.35239(2) 0.03522(10) Uani 1 1 d . . . N1 N 0.3084(5) 0.1192(4) 0.3101(3) 0.0379(14) Uani 1 1 d . . . N2 N 0.2500(5) 0.2313(3) 0.2266(4) 0.0357(15) Uani 1 1 d . . . N3 N 0.2400(5) 0.3554(4) 0.2910(3) 0.0330(14) Uani 1 1 d . . . N4 N 0.1796(4) 0.4665(4) 0.2065(3) 0.0304(14) Uani 1 1 d . . . O1 O 0.2064(4) 0.0115(3) 0.2056(3) 0.0369(13) Uani 1 1 d . . . O2 O 0.1019(3) 0.1231(3) 0.2020(3) 0.0336(13) Uani 1 1 d . . . O3 O 0.2268(4) 0.0512(3) 0.0556(3) 0.0344(12) Uani 1 1 d . . . O4 O 0.1619(4) 0.1768(3) 0.0667(3) 0.0362(12) Uani 1 1 d . . . O5 O 0.4014(4) 0.0550(3) 0.1874(3) 0.0402(14) Uani 1 1 d . . . O6 O 0.3691(4) 0.1808(3) 0.1397(3) 0.0366(12) Uani 1 1 d . . . O7 O 0.0881(3) 0.5344(3) 0.3290(3) 0.0289(11) Uani 1 1 d . . . O8 O 0.1230(4) 0.4025(3) 0.3788(3) 0.0322(11) Uani 1 1 d . . . O9 O 0.2750(4) 0.5323(3) 0.4568(3) 0.0337(12) Uani 1 1 d . . . O10 O 0.3246(4) 0.4058(3) 0.4512(3) 0.0379(13) Uani 1 1 d . . . O11 O 0.2816(4) 0.5749(3) 0.3129(3) 0.0407(14) Uani 1 1 d . . . O12 O 0.3785(4) 0.4583(3) 0.3118(2) 0.0336(12) Uani 1 1 d . . . O1W O 0.9087(11) 0.9713(10) 0.4223(10) 0.040(4) Uani 0.30 1 d P . . H1X H 0.8804 0.9944 0.3850 0.048 Uiso 0.30 1 d PR . . H1Y H 0.8983 0.9888 0.4610 0.048 Uiso 0.30 1 d PR . . O2W O 0.6065(13) 0.6394(9) 0.0741(9) 0.036(4) Uani 0.30 1 d P . . H2X H 0.6428 0.6048 0.0800 0.043 Uiso 0.30 1 d PR . . H2Y H 0.5501 0.6295 0.0808 0.043 Uiso 0.30 1 d PR . . O3W O 0.664(2) 0.7946(15) 0.0787(14) 0.046(7) Uani 0.20 1 d P . . H3X H 0.6915 0.8273 0.0631 0.055 Uiso 0.20 1 d PR . . H3Y H 0.7003 0.7603 0.0821 0.055 Uiso 0.20 1 d PR . . O4W O 0.475(2) 0.9944(16) -0.0072(15) 0.052(8) Uani 0.20 1 d P . . H4X H 0.4583 0.9942 0.0333 0.063 Uiso 0.20 1 d PR . . H4Y H 0.5377 0.9991 0.0014 0.063 Uiso 0.20 1 d PR . . 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 C1 0.041(4) 0.033(4) 0.054(5) -0.003(4) 0.030(4) -0.002(3) C2 0.037(4) 0.037(4) 0.047(4) -0.002(4) 0.002(3) -0.001(4) C3 0.049(5) 0.042(5) 0.040(4) 0.018(4) 0.006(4) 0.017(4) C4 0.047(4) 0.048(5) 0.023(3) 0.009(3) 0.008(3) 0.019(4) C5 0.019(3) 0.044(5) 0.040(4) 0.009(3) -0.002(3) 0.009(3) C6 0.056(5) 0.030(4) 0.033(4) -0.001(3) 0.020(3) 0.002(4) C7 0.055(5) 0.035(5) 0.032(4) 0.013(3) 0.006(3) 0.002(4) C8 0.040(4) 0.041(4) 0.030(4) 0.010(3) 0.007(3) 0.009(3) C9 0.033(3) 0.041(4) 0.020(3) -0.008(3) 0.007(2) -0.018(3) C10 0.049(4) 0.038(4) 0.018(3) 0.003(3) 0.007(3) -0.003(3) C11 0.033(4) 0.056(6) 0.036(4) 0.000(4) 0.017(3) -0.005(4) C12 0.035(4) 0.044(4) 0.026(3) 0.000(3) -0.001(3) -0.005(3) C13 0.050(5) 0.052(5) 0.033(4) -0.001(4) 0.001(3) 0.000(4) C14 0.038(4) 0.033(4) 0.047(4) 0.002(4) 0.010(3) 0.013(3) C15 0.031(3) 0.043(5) 0.036(4) 0.014(3) 0.009(3) 0.004(3) C16 0.043(4) 0.044(5) 0.044(4) 0.019(4) 0.002(4) -0.009(4) C17 0.045(4) 0.047(5) 0.035(4) 0.013(4) 0.009(3) -0.002(4) C18 0.049(4) 0.029(4) 0.033(4) 0.003(3) 0.001(3) -0.015(4) C19 0.048(4) 0.041(5) 0.035(4) -0.004(4) 0.010(3) -0.004(4) C20 0.031(3) 0.038(5) 0.038(4) 0.011(4) 0.007(3) 0.000(3) C21 0.027(3) 0.041(5) 0.038(4) 0.008(3) 0.005(3) 0.000(3) C22 0.043(4) 0.030(4) 0.016(3) 0.008(3) -0.001(3) -0.008(3) C23 0.034(3) 0.041(4) 0.047(4) 0.002(4) 0.028(3) 0.006(4) C24 0.043(4) 0.050(5) 0.022(3) 0.003(3) -0.002(3) 0.002(4) C25 0.034(4) 0.050(5) 0.032(4) 0.000(3) 0.013(3) 0.002(4) C26 0.045(4) 0.049(5) 0.047(4) 0.018(4) 0.017(4) 0.002(4) C27 0.049(4) 0.036(4) 0.028(3) 0.005(3) 0.021(3) -0.006(4) C28 0.043(4) 0.036(4) 0.041(4) 0.003(4) 0.005(3) 0.011(4) C29 0.034(4) 0.030(4) 0.057(5) -0.018(4) 0.006(3) 0.005(3) C30 0.046(4) 0.050(5) 0.046(4) 0.019(4) 0.024(4) 0.007(4) C31 0.042(4) 0.036(4) 0.045(4) -0.008(4) 0.017(4) 0.007(4) C32 0.032(4) 0.036(4) 0.036(4) -0.002(3) 0.011(3) 0.007(3) C33 0.028(4) 0.038(5) 0.045(4) 0.001(4) 0.001(3) 0.007(3) C34 0.043(4) 0.034(4) 0.032(4) 0.001(3) 0.001(3) 0.014(3) C35 0.041(4) 0.032(4) 0.042(4) -0.014(3) 0.010(3) -0.001(4) C36 0.033(4) 0.037(4) 0.053(5) -0.003(4) 0.000(3) -0.004(3) C37 0.029(3) 0.032(4) 0.043(4) -0.005(3) 0.003(3) -0.007(3) C38 0.041(3) 0.039(4) 0.029(3) 0.002(4) 0.014(3) -0.012(4) C39 0.037(4) 0.043(5) 0.037(4) 0.005(4) 0.007(3) 0.011(4) C40 0.053(5) 0.052(5) 0.028(4) -0.003(4) 0.014(3) -0.001(4) C41 0.042(4) 0.059(6) 0.048(5) 0.019(4) 0.013(4) -0.015(4) C42 0.049(5) 0.035(5) 0.048(5) 0.006(4) -0.005(4) -0.015(4) C43 0.040(4) 0.053(5) 0.029(3) -0.002(4) 0.008(3) 0.001(4) C44 0.022(3) 0.035(4) 0.047(4) -0.007(3) 0.002(3) 0.006(3) C45 0.049(5) 0.038(5) 0.049(5) 0.007(4) 0.002(4) -0.017(4) C46 0.016(3) 0.033(4) 0.036(4) 0.010(3) 0.006(3) 0.016(3) C47 0.029(4) 0.039(5) 0.051(5) 0.008(4) 0.014(3) 0.013(3) C48 0.043(4) 0.049(6) 0.049(5) 0.012(4) 0.009(4) -0.009(4) C49 0.047(4) 0.027(4) 0.038(4) -0.003(3) 0.003(3) -0.003(4) C50 0.045(4) 0.035(4) 0.036(4) -0.006(3) -0.001(3) 0.003(4) C51 0.030(4) 0.041(4) 0.039(4) 0.008(3) -0.014(3) 0.002(3) C52 0.033(4) 0.039(4) 0.036(4) 0.002(3) 0.007(3) 0.010(3) C53 0.033(3) 0.038(4) 0.029(3) 0.009(4) 0.023(3) 0.013(4) C54 0.042(4) 0.031(4) 0.039(4) 0.006(3) 0.012(3) 0.004(3) C55 0.041(4) 0.043(5) 0.037(4) -0.010(4) 0.025(3) 0.006(4) C56 0.040(4) 0.033(4) 0.036(4) -0.024(3) 0.014(3) -0.013(3) C57 0.035(4) 0.035(4) 0.029(3) -0.005(3) 0.011(3) -0.003(3) C58 0.032(4) 0.034(4) 0.047(4) -0.007(4) 0.002(3) -0.005(3) C59 0.033(3) 0.019(3) 0.035(4) -0.010(3) -0.002(3) 0.005(3) C60 0.035(4) 0.048(5) 0.038(4) 0.021(4) -0.001(3) -0.004(4) C61 0.056(5) 0.038(5) 0.033(4) 0.002(3) 0.014(4) -0.017(4) C62 0.035(4) 0.032(5) 0.064(6) -0.006(4) -0.004(4) -0.004(4) C63 0.031(4) 0.035(4) 0.045(4) 0.004(4) 0.018(3) 0.008(3) C64 0.043(4) 0.052(5) 0.013(3) 0.006(3) 0.003(3) -0.012(4) C65 0.043(4) 0.029(4) 0.036(4) -0.010(4) 0.006(3) 0.001(4) C66 0.044(4) 0.038(5) 0.035(4) -0.002(3) 0.014(3) 0.005(4) C67 0.029(4) 0.051(5) 0.044(5) 0.006(4) 0.022(3) -0.001(4) C68 0.043(4) 0.027(4) 0.040(4) -0.005(4) 0.007(3) -0.006(4) C69 0.041(4) 0.022(4) 0.045(4) -0.006(3) 0.009(3) -0.004(3) C70 0.024(3) 0.032(4) 0.035(4) -0.004(3) 0.001(3) -0.001(3) C71 0.034(4) 0.031(4) 0.048(5) 0.003(4) 0.015(3) -0.015(3) C72 0.043(4) 0.025(4) 0.059(5) 0.014(4) 0.023(4) 0.011(4) C73 0.051(5) 0.034(4) 0.040(4) 0.008(4) 0.024(4) -0.008(4) C74 0.047(4) 0.034(4) 0.038(4) -0.013(3) 0.028(3) -0.009(4) C75 0.031(4) 0.029(4) 0.037(4) -0.002(3) 0.003(3) -0.012(3) C76 0.045(4) 0.040(5) 0.038(4) 0.030(4) 0.003(3) 0.004(4) C77 0.035(4) 0.037(5) 0.042(4) 0.004(4) 0.007(3) 0.000(4) C78 0.031(4) 0.055(6) 0.035(4) 0.020(4) -0.001(3) -0.001(4) C79 0.033(4) 0.036(4) 0.033(4) -0.003(3) -0.006(3) -0.009(3) C80 0.044(4) 0.043(5) 0.021(3) 0.003(3) -0.001(3) -0.006(4) C81 0.035(4) 0.039(5) 0.040(4) 0.005(4) 0.000(3) 0.006(4) C82 0.032(4) 0.038(5) 0.034(4) 0.012(3) 0.000(3) 0.008(3) C83 0.043(4) 0.025(4) 0.026(3) 0.002(3) 0.003(3) 0.002(3) C84 0.044(4) 0.039(5) 0.025(3) -0.009(3) 0.013(3) 0.002(4) C85 0.028(3) 0.045(5) 0.039(4) -0.002(3) 0.002(3) -0.009(3) C86 0.041(4) 0.040(5) 0.032(3) 0.007(3) 0.012(3) -0.004(4) C87 0.044(4) 0.042(5) 0.042(4) 0.000(4) 0.014(4) -0.003(4) C88 0.030(4) 0.050(5) 0.028(3) 0.009(3) -0.012(3) -0.001(4) C89 0.038(4) 0.073(6) 0.026(3) 0.024(4) 0.016(3) 0.010(4) C90 0.061(5) 0.043(5) 0.025(4) -0.009(3) 0.010(3) -0.007(4) C91 0.023(3) 0.027(4) 0.029(4) -0.008(3) -0.006(3) 0.002(3) C92 0.045(4) 0.032(4) 0.031(4) 0.005(3) 0.017(3) -0.013(4) C93 0.026(3) 0.025(3) 0.031(3) 0.002(4) 0.001(3) -0.012(4) C94 0.029(4) 0.052(5) 0.026(3) -0.001(4) 0.003(3) 0.001(4) C95 0.035(4) 0.038(5) 0.031(4) -0.005(3) 0.013(3) -0.008(4) C96 0.036(4) 0.052(5) 0.020(3) 0.007(3) 0.008(3) -0.012(4) C97 0.026(4) 0.039(5) 0.039(4) 0.002(4) 0.009(3) -0.004(3) C98 0.031(4) 0.027(4) 0.036(4) 0.002(3) -0.004(3) 0.001(3) C99 0.047(5) 0.027(4) 0.041(4) 0.003(4) 0.002(4) 0.001(4) C100 0.046(5) 0.027(4) 0.039(4) 0.005(3) 0.012(4) -0.002(4) C101 0.047(5) 0.017(4) 0.046(4) 0.002(3) 0.017(4) -0.004(4) C102 0.042(4) 0.024(4) 0.049(4) 0.018(4) 0.005(3) 0.015(4) C103 0.054(5) 0.027(4) 0.051(5) -0.003(4) 0.020(4) -0.007(4) C104 0.037(4) 0.036(5) 0.030(4) 0.003(3) 0.008(3) -0.018(4) C105 0.025(3) 0.040(4) 0.043(4) 0.013(4) -0.007(3) 0.010(4) C106 0.046(4) 0.041(5) 0.033(4) -0.005(4) 0.003(3) 0.000(4) C107 0.042(5) 0.041(5) 0.063(6) 0.003(4) 0.006(4) 0.008(4) C108 0.054(5) 0.052(5) 0.030(4) 0.012(4) -0.006(4) 0.005(4) C109 0.035(4) 0.038(5) 0.062(5) -0.003(4) 0.009(4) 0.001(4) C110 0.046(4) 0.047(5) 0.029(4) 0.012(4) 0.009(3) 0.000(4) C111 0.060(5) 0.041(5) 0.033(4) 0.007(4) -0.002(4) 0.001(4) C112 0.033(4) 0.041(5) 0.038(4) 0.008(4) 0.004(3) 0.013(4) C113 0.033(4) 0.028(4) 0.063(5) -0.020(4) 0.012(4) 0.007(3) C114 0.052(5) 0.029(5) 0.031(4) -0.008(3) 0.013(3) -0.007(4) C115 0.041(4) 0.028(4) 0.042(4) -0.002(3) 0.005(3) 0.010(3) C116 0.032(4) 0.065(6) 0.045(4) 0.019(4) 0.014(4) 0.023(4) C117 0.060(5) 0.026(4) 0.058(5) 0.013(4) 0.018(4) 0.022(4) C118 0.041(4) 0.044(5) 0.044(4) 0.020(4) 0.031(4) 0.013(4) Eu1 0.0368(2) 0.0294(2) 0.03494(18) 0.00085(17) 0.01037(15) 0.00397(17) Eu2 0.03514(19) 0.0341(2) 0.03251(17) 0.00559(18) 0.00116(14) -0.00185(18) N1 0.044(3) 0.023(3) 0.039(3) -0.001(3) -0.006(3) 0.003(3) N2 0.039(4) 0.026(4) 0.037(3) -0.011(3) 0.000(3) -0.003(3) N3 0.039(3) 0.035(4) 0.022(3) 0.001(3) 0.004(3) -0.005(3) N4 0.028(3) 0.037(4) 0.033(3) 0.004(3) 0.019(2) -0.009(3) O1 0.045(3) 0.028(3) 0.039(3) -0.004(2) 0.011(3) 0.006(3) O2 0.030(2) 0.039(4) 0.035(2) 0.001(2) 0.015(2) -0.006(2) O3 0.039(3) 0.036(3) 0.030(3) 0.001(2) 0.011(2) -0.003(3) O4 0.040(3) 0.038(3) 0.037(3) 0.011(2) 0.020(2) -0.002(3) O5 0.035(3) 0.054(4) 0.036(3) -0.003(3) 0.019(2) -0.002(3) O6 0.032(3) 0.039(3) 0.037(3) -0.001(3) 0.006(2) -0.002(3) O7 0.025(2) 0.036(3) 0.026(2) 0.000(2) 0.007(2) -0.002(2) O8 0.035(3) 0.028(3) 0.035(3) -0.005(2) 0.012(2) 0.000(2) O9 0.038(3) 0.033(3) 0.034(3) 0.002(2) 0.016(2) -0.009(2) O10 0.042(3) 0.033(3) 0.041(3) 0.004(2) 0.015(3) -0.001(3) O11 0.041(3) 0.036(3) 0.042(3) -0.016(3) 0.004(3) -0.008(3) O12 0.038(3) 0.032(3) 0.022(2) 0.009(2) -0.007(2) 0.011(2) O1W 0.028(7) 0.045(11) 0.052(10) 0.030(10) 0.017(7) 0.017(9) O2W 0.039(9) 0.028(9) 0.037(9) 0.009(8) 0.003(7) -0.004(8) O3W 0.055(17) 0.044(17) 0.034(14) 0.029(13) 0.001(12) 0.015(14) O4W 0.055(17) 0.07(2) 0.040(14) 0.027(15) 0.030(13) 0.012(16) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C1 C6 1.387(11) . ? C1 C2 1.400(11) . ? C1 H1 0.9300 . ? C2 C3 1.361(11) . ? C2 H2 0.9300 . ? C3 C4 1.398(11) . ? C3 H3 0.9300 . ? C4 C5 1.403(11) . ? C4 H4 0.9300 . ? C5 C6 1.399(10) . ? C5 H5 0.9300 . ? C6 C7 1.522(10) . ? C7 O1 1.251(8) . ? C7 C8 1.455(11) . ? C8 C9 1.450(10) . ? C8 H8 0.9300 . ? C9 O2 1.213(6) . ? C9 C10 1.513(10) . ? C10 C11 1.401(10) . ? C10 C15 1.407(11) . ? C11 C12 1.398(11) . ? C11 H11 0.9300 . ? C12 C13 1.359(12) . ? C12 H12 0.9300 . ? C13 C14 1.375(12) . ? C13 H13 0.9300 . ? C14 C15 1.374(10) . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? C16 C21 1.398(11) . ? C16 C17 1.405(12) . ? C16 H16 0.9300 . ? C17 C18 1.393(11) . ? C17 H17 0.9300 . ? C18 C19 1.354(12) . ? C18 H18 0.9300 . ? C19 C20 1.411(11) . ? C19 H19 0.9300 . ? C20 C21 1.377(10) . ? C20 H20 0.9300 . ? C21 C22 1.502(11) . ? C22 O3 1.265(6) . ? C22 C23 1.347(11) . ? C23 C24 1.387(12) . ? C23 H23 0.9300 . ? C24 O4 1.279(7) . ? C24 C25 1.522(11) . ? C25 C30 1.383(12) . ? C25 C26 1.392(11) . ? C26 C27 1.386(11) . ? C26 H26 0.9300 . ? C27 C28 1.426(11) . ? C27 H27 0.9300 . ? C28 C29 1.379(11) . ? C28 H28 0.9300 . ? C29 C30 1.410(11) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? C31 C32 1.346(11) . ? C31 C36 1.390(11) . ? C31 H31 0.9300 . ? C32 C33 1.447(10) . ? C32 H32 0.9300 . ? C33 C34 1.411(12) . ? C33 H33 0.9300 . ? C34 C35 1.376(11) . ? C34 H34 0.9300 . ? C35 C36 1.382(11) . ? C35 H35 0.9300 . ? C36 C37 1.470(11) . ? C37 O5 1.265(7) . ? C37 C38 1.301(11) . ? C38 C39 1.475(11) . ? C38 H38 0.9300 . ? C39 O6 1.235(7) . ? C39 C40 1.506(12) . ? C40 C41 1.366(11) . ? C40 C45 1.426(12) . ? C41 C42 1.369(11) . ? C41 H41 0.9300 . ? C42 C43 1.409(12) . ? C42 H42 0.9300 . ? C43 C44 1.401(10) . ? C43 H43 0.9300 . ? C44 C45 1.371(11) . ? C44 H44 0.9300 . ? C45 H45 0.9300 . ? C46 C47 1.408(10) . ? C46 C51 1.414(8) . ? C46 H46 0.9300 . ? C47 C48 1.367(11) . ? C47 H47 0.9300 . ? C48 C49 1.370(12) . ? C48 H48 0.9300 . ? C49 C50 1.407(11) . ? C49 H49 0.9300 . ? C50 C51 1.376(8) . ? C50 H50 0.9300 . ? C51 C52 1.498(11) . ? C52 O7 1.301(9) . ? C52 C53 1.374(11) . ? C53 C54 1.489(11) . ? C53 H53 0.9300 . ? C54 O8 1.276(9) . ? C54 C55 1.514(11) . ? C55 C56 1.373(10) . ? C55 C60 1.381(11) . ? C56 C57 1.406(11) . ? C56 H56 0.9300 . ? C57 C58 1.387(11) . ? C57 H57 0.9300 . ? C58 C59 1.370(10) . ? C58 H58 0.9300 . ? C59 C60 1.395(11) . ? C59 H59 0.9300 . ? C60 H60 0.9300 . ? C61 C62 1.383(12) . ? C61 C66 1.398(11) . ? C61 H61 0.9300 . ? C62 C63 1.383(12) . ? C62 H62 0.9300 . ? C63 C64 1.386(11) . ? C63 H63 0.9300 . ? C64 C65 1.371(11) . ? C64 H64 0.9300 . ? C65 C66 1.401(10) . ? C65 H65 0.9300 . ? C66 C67 1.510(12) . ? C67 O9 1.334(10) . ? C67 C68 1.405(12) . ? C68 C69 1.384(11) . ? C68 H68 0.9300 . ? C69 O10 1.279(10) . ? C69 C70 1.494(11) . ? C70 C71 1.380(11) . ? C70 C75 1.401(10) . ? C71 C72 1.407(11) . ? C71 H71 0.9300 . ? C72 C73 1.396(11) . ? C72 H72 0.9300 . ? C73 C74 1.378(10) . ? C73 H73 0.9300 . ? C74 C75 1.387(11) . ? C74 H74 0.9300 . ? C75 H75 0.9300 . ? C76 C77 1.390(11) . ? C76 C81 1.394(11) . ? C76 H76 0.9300 . ? C77 C78 1.383(11) . ? C77 H77 0.9300 . ? C78 C79 1.370(11) . ? C78 H78 0.9300 . ? C79 C80 1.409(11) . ? C79 H79 0.9300 . ? C80 C81 1.383(11) . ? C80 H80 0.9300 . ? C81 C82 1.505(11) . ? C82 O11 1.224(9) . ? C82 C83 1.486(11) . ? C83 C84 1.445(11) . ? C83 H83 0.9300 . ? C84 O12 1.255(9) . ? C84 C85 1.495(11) . ? C85 C86 1.372(10) . ? C85 C90 1.401(12) . ? C86 C87 1.400(11) . ? C86 H86 0.9300 . ? C87 C88 1.389(12) . ? C87 H87 0.9300 . ? C88 C89 1.399(11) . ? C88 H88 0.9300 . ? C89 C90 1.384(12) . ? C89 H89 0.9300 . ? C90 H90 0.9300 . ? C91 C92 1.419(10) . ? C91 N1 1.423(10) . ? C91 H91 0.9300 . ? C92 C93 1.390(12) . ? C92 C115 1.466(11) . ? C93 C94 1.401(12) . ? C93 C112 1.472(9) . ? C94 C95 1.416(10) . ? C94 H94 0.9300 . ? C95 N1 1.374(11) . ? C95 C96 1.433(12) . ? C96 C97 1.372(12) . ? C96 N2 1.394(9) . ? C97 N3 1.406(10) . ? C97 H97 0.9300 . ? C98 N2 1.382(10) . ? C98 C99 1.415(11) . ? C98 H98 0.9300 . ? C99 N3 1.374(10) . ? C99 C100 1.414(11) . ? C100 C101 1.399(11) . ? C100 N4 1.404(11) . ? C101 C102 1.399(11) . ? C101 H101 0.9300 . ? C102 C103 1.371(12) . ? C102 C105 1.517(10) . ? C103 C104 1.392(11) . ? C103 C108 1.561(13) . ? C104 N4 1.383(11) . ? C104 H104 0.9300 . ? C105 C106 1.514(11) . ? C105 H10A 0.9700 . ? C105 H10B 0.9700 . ? C106 C107 1.552(12) . ? C106 C109 1.553(12) . ? C106 H106 0.9800 . ? C107 C108 1.488(12) . ? C107 H10C 0.9700 . ? C107 H10D 0.9700 . ? C108 C109 1.551(12) . ? C108 H108 0.9800 . ? C109 C110 1.511(11) . ? C109 C111 1.536(12) . ? C110 H11A 0.9600 . ? C110 H11B 0.9600 . ? C110 H11C 0.9600 . ? C111 H11D 0.9600 . ? C111 H11E 0.9600 . ? C111 H11F 0.9600 . ? C112 C113 1.487(12) . ? C112 H11G 0.9700 . ? C112 H11H 0.9700 . ? C113 C116 1.554(10) . ? C113 C114 1.636(11) . ? C113 H11Q 0.9800 . ? C114 C115 1.549(12) . ? C114 H11I 0.9700 . ? C114 H11J 0.9700 . ? C115 C116 1.549(11) . ? C115 H11R 0.9800 . ? C116 C117 1.511(13) . ? C116 C118 1.554(12) . ? C117 H11K 0.9600 . ? C117 H11L 0.9600 . ? C117 H11M 0.9600 . ? C118 H11N 0.9600 . ? C118 H11O 0.9600 . ? C118 H11P 0.9600 . ? Eu1 O1 2.285(6) . ? Eu1 O2 2.314(4) . ? Eu1 O6 2.321(5) . ? Eu1 O4 2.333(5) . ? Eu1 O3 2.358(5) . ? Eu1 O5 2.375(6) . ? Eu1 N1 2.628(6) . ? Eu1 N2 2.642(6) . ? Eu2 O9 2.244(5) . ? Eu2 O12 2.255(5) . ? Eu2 O11 2.305(6) . ? Eu2 O8 2.308(5) . ? Eu2 O10 2.346(6) . ? Eu2 O7 2.410(5) . ? Eu2 N3 2.616(7) . ? Eu2 N4 2.655(6) . ? O1W H1X 0.8500 . ? O1W H1Y 0.8499 . ? O2W H2X 0.8499 . ? O2W H2Y 0.8499 . ? O3W H3X 0.8500 . ? O3W H3Y 0.8500 . ? O4W H4X 0.8499 . ? O4W H4Y 0.8500 . ? 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 C6 C1 C2 120.9(7) . . ? C6 C1 H1 119.5 . . ? C2 C1 H1 119.5 . . ? C3 C2 C1 118.9(7) . . ? C3 C2 H2 120.6 . . ? C1 C2 H2 120.6 . . ? C2 C3 C4 122.9(7) . . ? C2 C3 H3 118.5 . . ? C4 C3 H3 118.5 . . ? C3 C4 C5 117.0(7) . . ? C3 C4 H4 121.5 . . ? C5 C4 H4 121.5 . . ? C6 C5 C4 121.6(7) . . ? C6 C5 H5 119.2 . . ? C4 C5 H5 119.2 . . ? C1 C6 C5 118.6(7) . . ? C1 C6 C7 119.4(7) . . ? C5 C6 C7 122.0(7) . . ? O1 C7 C8 126.8(6) . . ? O1 C7 C6 117.5(7) . . ? C8 C7 C6 114.8(6) . . ? C9 C8 C7 117.5(6) . . ? C9 C8 H8 121.2 . . ? C7 C8 H8 121.2 . . ? O2 C9 C8 124.0(6) . . ? O2 C9 C10 118.6(6) . . ? C8 C9 C10 117.2(6) . . ? C11 C10 C15 119.2(7) . . ? C11 C10 C9 124.4(7) . . ? C15 C10 C9 116.4(6) . . ? C12 C11 C10 119.7(8) . . ? C12 C11 H11 120.2 . . ? C10 C11 H11 120.2 . . ? C13 C12 C11 119.4(8) . . ? C13 C12 H12 120.3 . . ? C11 C12 H12 120.3 . . ? C12 C13 C14 122.0(8) . . ? C12 C13 H13 119.0 . . ? C14 C13 H13 119.0 . . ? C15 C14 C13 119.8(8) . . ? C15 C14 H14 120.1 . . ? C13 C14 H14 120.1 . . ? C14 C15 C10 119.9(7) . . ? C14 C15 H15 120.0 . . ? C10 C15 H15 120.0 . . ? C21 C16 C17 119.7(7) . . ? C21 C16 H16 120.2 . . ? C17 C16 H16 120.2 . . ? C18 C17 C16 119.7(8) . . ? C18 C17 H17 120.2 . . ? C16 C17 H17 120.2 . . ? C19 C18 C17 120.6(8) . . ? C19 C18 H18 119.7 . . ? C17 C18 H18 119.7 . . ? C18 C19 C20 120.2(7) . . ? C18 C19 H19 119.9 . . ? C20 C19 H19 119.9 . . ? C21 C20 C19 120.4(7) . . ? C21 C20 H20 119.8 . . ? C19 C20 H20 119.8 . . ? C20 C21 C16 119.4(8) . . ? C20 C21 C22 122.4(7) . . ? C16 C21 C22 117.8(6) . . ? O3 C22 C23 124.1(7) . . ? O3 C22 C21 114.5(6) . . ? C23 C22 C21 121.5(6) . . ? C22 C23 C24 123.7(7) . . ? C22 C23 H23 118.2 . . ? C24 C23 H23 118.2 . . ? O4 C24 C23 123.7(7) . . ? O4 C24 C25 114.9(7) . . ? C23 C24 C25 121.4(6) . . ? C30 C25 C26 120.5(8) . . ? C30 C25 C24 120.6(6) . . ? C26 C25 C24 118.9(7) . . ? C27 C26 C25 121.3(9) . . ? C27 C26 H26 119.4 . . ? C25 C26 H26 119.4 . . ? C26 C27 C28 117.8(7) . . ? C26 C27 H27 121.1 . . ? C28 C27 H27 121.1 . . ? C29 C28 C27 121.3(7) . . ? C29 C28 H28 119.3 . . ? C27 C28 H28 119.3 . . ? C28 C29 C30 119.4(7) . . ? C28 C29 H29 120.3 . . ? C30 C29 H29 120.3 . . ? C25 C30 C29 119.8(7) . . ? C25 C30 H30 120.1 . . ? C29 C30 H30 120.1 . . ? C32 C31 C36 122.0(7) . . ? C32 C31 H31 119.0 . . ? C36 C31 H31 119.0 . . ? C31 C32 C33 119.2(8) . . ? C31 C32 H32 120.4 . . ? C33 C32 H32 120.4 . . ? C34 C33 C32 118.2(7) . . ? C34 C33 H33 120.9 . . ? C32 C33 H33 120.9 . . ? C35 C34 C33 120.2(7) . . ? C35 C34 H34 119.9 . . ? C33 C34 H34 119.9 . . ? C34 C35 C36 120.6(8) . . ? C34 C35 H35 119.7 . . ? C36 C35 H35 119.7 . . ? C35 C36 C31 119.7(8) . . ? C35 C36 C37 125.5(8) . . ? C31 C36 C37 114.8(6) . . ? O5 C37 C38 125.2(7) . . ? O5 C37 C36 118.2(6) . . ? C38 C37 C36 116.5(7) . . ? C37 C38 C39 120.9(7) . . ? C37 C38 H38 119.6 . . ? C39 C38 H38 119.6 . . ? O6 C39 C38 125.9(7) . . ? O6 C39 C40 114.7(6) . . ? C38 C39 C40 118.3(6) . . ? C41 C40 C45 118.4(8) . . ? C41 C40 C39 120.1(8) . . ? C45 C40 C39 119.5(7) . . ? C40 C41 C42 122.2(10) . . ? C40 C41 H41 118.9 . . ? C42 C41 H41 118.9 . . ? C41 C42 C43 120.3(9) . . ? C41 C42 H42 119.9 . . ? C43 C42 H42 119.9 . . ? C44 C43 C42 117.9(8) . . ? C44 C43 H43 121.1 . . ? C42 C43 H43 121.1 . . ? C45 C44 C43 121.5(8) . . ? C45 C44 H44 119.2 . . ? C43 C44 H44 119.2 . . ? C44 C45 C40 119.6(8) . . ? C44 C45 H45 120.2 . . ? C40 C45 H45 120.2 . . ? C47 C46 C51 118.7(6) . . ? C47 C46 H46 120.7 . . ? C51 C46 H46 120.7 . . ? C48 C47 C46 120.4(8) . . ? C48 C47 H47 119.8 . . ? C46 C47 H47 119.8 . . ? C47 C48 C49 121.2(9) . . ? C47 C48 H48 119.4 . . ? C49 C48 H48 119.4 . . ? C48 C49 C50 119.5(8) . . ? C48 C49 H49 120.2 . . ? C50 C49 H49 120.2 . . ? C51 C50 C49 120.4(7) . . ? C51 C50 H50 119.8 . . ? C49 C50 H50 119.8 . . ? C50 C51 C46 119.7(6) . . ? C50 C51 C52 126.3(7) . . ? C46 C51 C52 114.0(6) . . ? O7 C52 C53 120.1(7) . . ? O7 C52 C51 119.4(7) . . ? C53 C52 C51 120.5(7) . . ? C52 C53 C54 125.2(6) . . ? C52 C53 H53 117.4 . . ? C54 C53 H53 117.4 . . ? O8 C54 C53 126.8(7) . . ? O8 C54 C55 119.6(7) . . ? C53 C54 C55 113.6(6) . . ? C56 C55 C60 120.7(8) . . ? C56 C55 C54 129.8(8) . . ? C60 C55 C54 108.8(6) . . ? C55 C56 C57 119.8(8) . . ? C55 C56 H56 120.1 . . ? C57 C56 H56 120.1 . . ? C58 C57 C56 119.0(7) . . ? C58 C57 H57 120.5 . . ? C56 C57 H57 120.5 . . ? C59 C58 C57 121.0(8) . . ? C59 C58 H58 119.5 . . ? C57 C58 H58 119.5 . . ? C58 C59 C60 119.7(7) . . ? C58 C59 H59 120.2 . . ? C60 C59 H59 120.2 . . ? C55 C60 C59 119.8(7) . . ? C55 C60 H60 120.1 . . ? C59 C60 H60 120.1 . . ? C62 C61 C66 119.9(8) . . ? C62 C61 H61 120.1 . . ? C66 C61 H61 120.1 . . ? C61 C62 C63 121.2(8) . . ? C61 C62 H62 119.4 . . ? C63 C62 H62 119.4 . . ? C62 C63 C64 119.1(8) . . ? C62 C63 H63 120.5 . . ? C64 C63 H63 120.5 . . ? C65 C64 C63 120.3(7) . . ? C65 C64 H64 119.9 . . ? C63 C64 H64 119.9 . . ? C64 C65 C66 121.3(8) . . ? C64 C65 H65 119.4 . . ? C66 C65 H65 119.4 . . ? C61 C66 C65 118.2(8) . . ? C61 C66 C67 123.7(7) . . ? C65 C66 C67 117.8(7) . . ? O9 C67 C68 119.5(8) . . ? O9 C67 C66 113.5(7) . . ? C68 C67 C66 126.7(8) . . ? C69 C68 C67 122.0(7) . . ? C69 C68 H68 119.0 . . ? C67 C68 H68 119.0 . . ? O10 C69 C68 125.6(7) . . ? O10 C69 C70 114.4(7) . . ? C68 C69 C70 118.7(7) . . ? C71 C70 C75 119.4(7) . . ? C71 C70 C69 118.1(7) . . ? C75 C70 C69 122.3(7) . . ? C70 C71 C72 120.5(8) . . ? C70 C71 H71 119.7 . . ? C72 C71 H71 119.7 . . ? C73 C72 C71 119.5(8) . . ? C73 C72 H72 120.3 . . ? C71 C72 H72 120.3 . . ? C74 C73 C72 119.6(7) . . ? C74 C73 H73 120.2 . . ? C72 C73 H73 120.2 . . ? C73 C74 C75 121.0(7) . . ? C73 C74 H74 119.5 . . ? C75 C74 H74 119.5 . . ? C74 C75 C70 119.9(7) . . ? C74 C75 H75 120.0 . . ? C70 C75 H75 120.0 . . ? C77 C76 C81 119.0(7) . . ? C77 C76 H76 120.5 . . ? C81 C76 H76 120.5 . . ? C78 C77 C76 121.2(8) . . ? C78 C77 H77 119.4 . . ? C76 C77 H77 119.4 . . ? C79 C78 C77 119.7(8) . . ? C79 C78 H78 120.2 . . ? C77 C78 H78 120.2 . . ? C78 C79 C80 120.4(7) . . ? C78 C79 H79 119.8 . . ? C80 C79 H79 119.8 . . ? C81 C80 C79 119.4(8) . . ? C81 C80 H80 120.3 . . ? C79 C80 H80 120.3 . . ? C80 C81 C76 120.4(7) . . ? C80 C81 C82 127.5(7) . . ? C76 C81 C82 111.8(7) . . ? O11 C82 C83 127.2(7) . . ? O11 C82 C81 116.4(7) . . ? C83 C82 C81 115.5(7) . . ? C84 C83 C82 117.0(6) . . ? C84 C83 H83 121.5 . . ? C82 C83 H83 121.5 . . ? O12 C84 C83 125.4(7) . . ? O12 C84 C85 118.6(7) . . ? C83 C84 C85 115.6(6) . . ? C86 C85 C90 119.8(8) . . ? C86 C85 C84 125.3(8) . . ? C90 C85 C84 114.8(7) . . ? C85 C86 C87 120.6(8) . . ? C85 C86 H86 119.7 . . ? C87 C86 H86 119.7 . . ? C88 C87 C86 119.7(8) . . ? C88 C87 H87 120.2 . . ? C86 C87 H87 120.2 . . ? C87 C88 C89 119.8(8) . . ? C87 C88 H88 120.1 . . ? C89 C88 H88 120.1 . . ? C90 C89 C88 120.0(9) . . ? C90 C89 H89 120.0 . . ? C88 C89 H89 120.0 . . ? C89 C90 C85 120.1(8) . . ? C89 C90 H90 120.0 . . ? C85 C90 H90 120.0 . . ? C92 C91 N1 120.5(7) . . ? C92 C91 H91 119.7 . . ? N1 C91 H91 119.7 . . ? C93 C92 C91 117.9(7) . . ? C93 C92 C115 117.9(6) . . ? C91 C92 C115 121.1(7) . . ? C92 C93 C94 121.7(6) . . ? C92 C93 C112 115.9(7) . . ? C94 C93 C112 117.9(7) . . ? C93 C94 C95 119.9(8) . . ? C93 C94 H94 120.1 . . ? C95 C94 H94 120.1 . . ? N1 C95 C94 119.6(8) . . ? N1 C95 C96 121.7(7) . . ? C94 C95 C96 118.7(7) . . ? C97 C96 N2 121.4(7) . . ? C97 C96 C95 124.1(7) . . ? N2 C96 C95 114.4(7) . . ? C96 C97 N3 119.4(7) . . ? C96 C97 H97 120.3 . . ? N3 C97 H97 120.3 . . ? N2 C98 C99 119.6(7) . . ? N2 C98 H98 120.2 . . ? C99 C98 H98 120.2 . . ? N3 C99 C100 118.4(7) . . ? N3 C99 C98 120.1(7) . . ? C100 C99 C98 121.4(7) . . ? C101 C100 N4 120.0(7) . . ? C101 C100 C99 121.6(8) . . ? N4 C100 C99 118.3(7) . . ? C100 C101 C102 119.2(7) . . ? C100 C101 H101 120.4 . . ? C102 C101 H101 120.4 . . ? C103 C102 C101 119.6(7) . . ? C103 C102 C105 119.8(7) . . ? C101 C102 C105 118.5(8) . . ? C102 C103 C104 122.2(8) . . ? C102 C103 C108 116.8(8) . . ? C104 C103 C108 119.6(8) . . ? N4 C104 C103 118.5(8) . . ? N4 C104 H104 120.7 . . ? C103 C104 H104 120.7 . . ? C106 C105 C102 108.0(7) . . ? C106 C105 H10A 110.1 . . ? C102 C105 H10A 110.1 . . ? C106 C105 H10B 110.1 . . ? C102 C105 H10B 110.1 . . ? H10A C105 H10B 108.4 . . ? C105 C106 C107 109.9(7) . . ? C105 C106 C109 109.7(7) . . ? C107 C106 C109 88.1(6) . . ? C105 C106 H106 115.3 . . ? C107 C106 H106 115.3 . . ? C109 C106 H106 115.3 . . ? C108 C107 C106 87.2(7) . . ? C108 C107 H10C 114.1 . . ? C106 C107 H10C 114.1 . . ? C108 C107 H10D 114.1 . . ? C106 C107 H10D 114.1 . . ? H10C C107 H10D 111.3 . . ? C107 C108 C109 90.5(7) . . ? C107 C108 C103 101.5(8) . . ? C109 C108 C103 105.9(7) . . ? C107 C108 H108 118.2 . . ? C109 C108 H108 118.2 . . ? C103 C108 H108 118.2 . . ? C110 C109 C111 111.2(8) . . ? C110 C109 C108 118.5(7) . . ? C111 C109 C108 106.7(7) . . ? C110 C109 C106 123.9(8) . . ? C111 C109 C106 108.1(7) . . ? C108 C109 C106 85.0(6) . . ? C109 C110 H11A 109.5 . . ? C109 C110 H11B 109.5 . . ? H11A C110 H11B 109.5 . . ? C109 C110 H11C 109.5 . . ? H11A C110 H11C 109.5 . . ? H11B C110 H11C 109.5 . . ? C109 C111 H11D 109.5 . . ? C109 C111 H11E 109.5 . . ? H11D C111 H11E 109.5 . . ? C109 C111 H11F 109.5 . . ? H11D C111 H11F 109.5 . . ? H11E C111 H11F 109.5 . . ? C93 C112 C113 113.2(7) . . ? C93 C112 H11G 108.9 . . ? C113 C112 H11G 108.9 . . ? C93 C112 H11H 108.9 . . ? C113 C112 H11H 108.9 . . ? H11G C112 H11H 107.8 . . ? C112 C113 C116 107.6(7) . . ? C112 C113 C114 105.8(7) . . ? C116 C113 C114 89.8(6) . . ? C112 C113 H11Q 116.7 . . ? C116 C113 H11Q 116.7 . . ? C114 C113 H11Q 116.7 . . ? C115 C114 C113 82.3(6) . . ? C115 C114 H11I 114.9 . . ? C113 C114 H11I 114.9 . . ? C115 C114 H11J 114.9 . . ? C113 C114 H11J 114.9 . . ? H11I C114 H11J 112.0 . . ? C92 C115 C114 103.6(7) . . ? C92 C115 C116 107.4(7) . . ? C114 C115 C116 93.2(6) . . ? C92 C115 H11R 116.5 . . ? C114 C115 H11R 116.5 . . ? C116 C115 H11R 116.5 . . ? C117 C116 C115 119.2(7) . . ? C117 C116 C118 110.6(7) . . ? C115 C116 C118 107.5(7) . . ? C117 C116 C113 123.5(8) . . ? C115 C116 C113 85.1(6) . . ? C118 C116 C113 108.0(7) . . ? C116 C117 H11K 109.5 . . ? C116 C117 H11L 109.5 . . ? H11K C117 H11L 109.5 . . ? C116 C117 H11M 109.5 . . ? H11K C117 H11M 109.5 . . ? H11L C117 H11M 109.5 . . ? C116 C118 H11N 109.5 . . ? C116 C118 H11O 109.5 . . ? H11N C118 H11O 109.5 . . ? C116 C118 H11P 109.5 . . ? H11N C118 H11P 109.5 . . ? H11O C118 H11P 109.5 . . ? O1 Eu1 O2 70.8(2) . . ? O1 Eu1 O6 148.3(2) . . ? O2 Eu1 O6 138.4(2) . . ? O1 Eu1 O4 129.0(2) . . ? O2 Eu1 O4 82.34(17) . . ? O6 Eu1 O4 76.23(18) . . ? O1 Eu1 O3 80.58(18) . . ? O2 Eu1 O3 112.23(18) . . ? O6 Eu1 O3 93.58(18) . . ? O4 Eu1 O3 70.42(19) . . ? O1 Eu1 O5 78.7(2) . . ? O2 Eu1 O5 144.79(19) . . ? O6 Eu1 O5 69.56(19) . . ? O4 Eu1 O5 131.84(17) . . ? O3 Eu1 O5 78.83(19) . . ? O1 Eu1 N1 75.6(2) . . ? O2 Eu1 N1 76.83(18) . . ? O6 Eu1 N1 97.1(2) . . ? O4 Eu1 N1 139.4(2) . . ? O3 Eu1 N1 150.0(2) . . ? O5 Eu1 N1 78.84(19) . . ? O1 Eu1 N2 129.55(19) . . ? O2 Eu1 N2 72.8(2) . . ? O6 Eu1 N2 68.1(2) . . ? O4 Eu1 N2 77.9(2) . . ? O3 Eu1 N2 146.6(2) . . ? O5 Eu1 N2 117.0(2) . . ? N1 Eu1 N2 62.8(2) . . ? O9 Eu2 O12 110.37(18) . . ? O9 Eu2 O11 77.64(19) . . ? O12 Eu2 O11 72.77(19) . . ? O9 Eu2 O8 98.46(17) . . ? O12 Eu2 O8 135.10(18) . . ? O11 Eu2 O8 149.17(19) . . ? O9 Eu2 O10 70.25(19) . . ? O12 Eu2 O10 84.02(17) . . ? O11 Eu2 O10 130.4(2) . . ? O8 Eu2 O10 74.02(19) . . ? O9 Eu2 O7 82.41(19) . . ? O12 Eu2 O7 142.41(16) . . ? O11 Eu2 O7 76.08(19) . . ? O8 Eu2 O7 73.09(18) . . ? O10 Eu2 O7 132.97(17) . . ? O9 Eu2 N3 147.30(19) . . ? O12 Eu2 N3 69.41(19) . . ? O11 Eu2 N3 129.40(18) . . ? O8 Eu2 N3 67.82(18) . . ? O10 Eu2 N3 77.34(19) . . ? O7 Eu2 N3 118.54(19) . . ? O9 Eu2 N4 149.9(2) . . ? O12 Eu2 N4 74.24(16) . . ? O11 Eu2 N4 75.6(2) . . ? O8 Eu2 N4 97.49(18) . . ? O10 Eu2 N4 139.1(2) . . ? O7 Eu2 N4 78.11(17) . . ? N3 Eu2 N4 62.7(2) . . ? C95 N1 C91 120.3(6) . . ? C95 N1 Eu1 115.9(5) . . ? C91 N1 Eu1 119.0(5) . . ? C98 N2 C96 119.5(7) . . ? C98 N2 Eu1 120.3(5) . . ? C96 N2 Eu1 120.0(5) . . ? C99 N3 C97 120.0(7) . . ? C99 N3 Eu2 119.8(5) . . ? C97 N3 Eu2 120.0(5) . . ? C104 N4 C100 120.5(6) . . ? C104 N4 Eu2 118.5(5) . . ? C100 N4 Eu2 116.1(5) . . ? C7 O1 Eu1 136.9(4) . . ? C9 O2 Eu1 139.9(4) . . ? C22 O3 Eu1 136.0(4) . . ? C24 O4 Eu1 137.9(4) . . ? C37 O5 Eu1 138.9(4) . . ? C39 O6 Eu1 137.9(4) . . ? C52 O7 Eu2 138.2(5) . . ? C54 O8 Eu2 134.6(5) . . ? C67 O9 Eu2 142.9(6) . . ? C69 O10 Eu2 136.1(5) . . ? C82 O11 Eu2 135.7(5) . . ? C84 O12 Eu2 138.5(5) . . ? H1X O1W H1Y 109.5 . . ? H2X O2W H2Y 109.5 . . ? H3X O3W H3Y 109.5 . . ? H4X O4W H4Y 109.5 . . ? 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 C6 C1 C2 C3 2.4(12) . . . . ? C1 C2 C3 C4 0.8(13) . . . . ? C2 C3 C4 C5 -3.0(13) . . . . ? C3 C4 C5 C6 2.1(12) . . . . ? C2 C1 C6 C5 -3.2(12) . . . . ? C2 C1 C6 C7 177.5(7) . . . . ? C4 C5 C6 C1 0.8(12) . . . . ? C4 C5 C6 C7 -179.8(7) . . . . ? C1 C6 C7 O1 9.7(11) . . . . ? C5 C6 C7 O1 -169.6(7) . . . . ? C1 C6 C7 C8 -160.3(7) . . . . ? C5 C6 C7 C8 20.4(11) . . . . ? O1 C7 C8 C9 -1.9(11) . . . . ? C6 C7 C8 C9 167.0(6) . . . . ? C7 C8 C9 O2 2.8(10) . . . . ? C7 C8 C9 C10 177.7(6) . . . . ? O2 C9 C10 C11 155.9(6) . . . . ? C8 C9 C10 C11 -19.2(10) . . . . ? O2 C9 C10 C15 -22.9(9) . . . . ? C8 C9 C10 C15 161.9(6) . . . . ? C15 C10 C11 C12 1.1(10) . . . . ? C9 C10 C11 C12 -177.8(6) . . . . ? C10 C11 C12 C13 -1.7(11) . . . . ? C11 C12 C13 C14 2.2(11) . . . . ? C12 C13 C14 C15 -2.0(12) . . . . ? C13 C14 C15 C10 1.3(11) . . . . ? C11 C10 C15 C14 -0.9(11) . . . . ? C9 C10 C15 C14 178.1(6) . . . . ? C21 C16 C17 C18 0.5(12) . . . . ? C16 C17 C18 C19 1.1(12) . . . . ? C17 C18 C19 C20 -0.7(12) . . . . ? C18 C19 C20 C21 -1.4(11) . . . . ? C19 C20 C21 C16 2.9(11) . . . . ? C19 C20 C21 C22 -170.7(7) . . . . ? C17 C16 C21 C20 -2.5(11) . . . . ? C17 C16 C21 C22 171.5(7) . . . . ? C20 C21 C22 O3 170.7(6) . . . . ? C16 C21 C22 O3 -3.0(9) . . . . ? C20 C21 C22 C23 -8.5(11) . . . . ? C16 C21 C22 C23 177.7(7) . . . . ? O3 C22 C23 C24 -15.0(11) . . . . ? C21 C22 C23 C24 164.2(7) . . . . ? C22 C23 C24 O4 -4.3(12) . . . . ? C22 C23 C24 C25 176.5(7) . . . . ? O4 C24 C25 C30 -22.8(11) . . . . ? C23 C24 C25 C30 156.6(8) . . . . ? O4 C24 C25 C26 154.2(7) . . . . ? C23 C24 C25 C26 -26.4(11) . . . . ? C30 C25 C26 C27 -1.3(13) . . . . ? C24 C25 C26 C27 -178.4(7) . . . . ? C25 C26 C27 C28 1.0(12) . . . . ? C26 C27 C28 C29 0.1(12) . . . . ? C27 C28 C29 C30 -0.9(12) . . . . ? C26 C25 C30 C29 0.5(12) . . . . ? C24 C25 C30 C29 177.5(7) . . . . ? C28 C29 C30 C25 0.6(12) . . . . ? C36 C31 C32 C33 2.9(12) . . . . ? C31 C32 C33 C34 -2.8(11) . . . . ? C32 C33 C34 C35 1.7(11) . . . . ? C33 C34 C35 C36 -0.7(12) . . . . ? C34 C35 C36 C31 0.7(13) . . . . ? C34 C35 C36 C37 179.7(8) . . . . ? C32 C31 C36 C35 -1.9(13) . . . . ? C32 C31 C36 C37 179.0(7) . . . . ? C35 C36 C37 O5 -158.1(8) . . . . ? C31 C36 C37 O5 21.0(11) . . . . ? C35 C36 C37 C38 25.7(12) . . . . ? C31 C36 C37 C38 -155.2(8) . . . . ? O5 C37 C38 C39 3.1(12) . . . . ? C36 C37 C38 C39 179.1(7) . . . . ? C37 C38 C39 O6 -3.9(12) . . . . ? C37 C38 C39 C40 -171.4(7) . . . . ? O6 C39 C40 C41 -165.4(7) . . . . ? C38 C39 C40 C41 3.5(11) . . . . ? O6 C39 C40 C45 30.9(10) . . . . ? C38 C39 C40 C45 -160.2(7) . . . . ? C45 C40 C41 C42 -0.9(12) . . . . ? C39 C40 C41 C42 -164.7(8) . . . . ? C40 C41 C42 C43 -0.4(13) . . . . ? C41 C42 C43 C44 0.6(11) . . . . ? C42 C43 C44 C45 0.5(11) . . . . ? C43 C44 C45 C40 -1.8(12) . . . . ? C41 C40 C45 C44 2.0(12) . . . . ? C39 C40 C45 C44 165.9(7) . . . . ? C51 C46 C47 C48 -1.6(11) . . . . ? C46 C47 C48 C49 1.1(13) . . . . ? C47 C48 C49 C50 -0.4(13) . . . . ? C48 C49 C50 C51 0.1(12) . . . . ? C49 C50 C51 C46 -0.6(9) . . . . ? C49 C50 C51 C52 178.4(6) . . . . ? C47 C46 C51 C50 1.3(8) . . . . ? C47 C46 C51 C52 -177.8(5) . . . . ? C50 C51 C52 O7 153.0(7) . . . . ? C46 C51 C52 O7 -27.9(10) . . . . ? C50 C51 C52 C53 -28.4(11) . . . . ? C46 C51 C52 C53 150.7(7) . . . . ? O7 C52 C53 C54 -0.2(12) . . . . ? C51 C52 C53 C54 -178.7(7) . . . . ? C52 C53 C54 O8 1.4(13) . . . . ? C52 C53 C54 C55 -176.7(7) . . . . ? O8 C54 C55 C56 176.8(8) . . . . ? C53 C54 C55 C56 -5.0(12) . . . . ? O8 C54 C55 C60 6.6(10) . . . . ? C53 C54 C55 C60 -175.1(6) . . . . ? C60 C55 C56 C57 -1.2(11) . . . . ? C54 C55 C56 C57 -170.4(7) . . . . ? C55 C56 C57 C58 1.2(10) . . . . ? C56 C57 C58 C59 -1.0(11) . . . . ? C57 C58 C59 C60 0.9(11) . . . . ? C56 C55 C60 C59 1.1(12) . . . . ? C54 C55 C60 C59 172.3(7) . . . . ? C58 C59 C60 C55 -1.0(11) . . . . ? C66 C61 C62 C63 -2.5(13) . . . . ? C61 C62 C63 C64 2.4(12) . . . . ? C62 C63 C64 C65 -1.1(11) . . . . ? C63 C64 C65 C66 0.1(12) . . . . ? C62 C61 C66 C65 1.5(12) . . . . ? C62 C61 C66 C67 -171.9(8) . . . . ? C64 C65 C66 C61 -0.3(11) . . . . ? C64 C65 C66 C67 173.4(7) . . . . ? C61 C66 C67 O9 -8.9(10) . . . . ? C65 C66 C67 O9 177.8(6) . . . . ? C61 C66 C67 C68 165.5(8) . . . . ? C65 C66 C67 C68 -7.9(11) . . . . ? O9 C67 C68 C69 0.2(11) . . . . ? C66 C67 C68 C69 -173.8(7) . . . . ? C67 C68 C69 O10 16.7(13) . . . . ? C67 C68 C69 C70 -176.6(7) . . . . ? O10 C69 C70 C71 -152.3(7) . . . . ? C68 C69 C70 C71 39.6(10) . . . . ? O10 C69 C70 C75 23.2(10) . . . . ? C68 C69 C70 C75 -144.9(7) . . . . ? C75 C70 C71 C72 0.6(11) . . . . ? C69 C70 C71 C72 176.2(7) . . . . ? C70 C71 C72 C73 0.3(12) . . . . ? C71 C72 C73 C74 -0.7(12) . . . . ? C72 C73 C74 C75 0.1(12) . . . . ? C73 C74 C75 C70 0.8(11) . . . . ? C71 C70 C75 C74 -1.2(10) . . . . ? C69 C70 C75 C74 -176.6(7) . . . . ? C81 C76 C77 C78 0.2(13) . . . . ? C76 C77 C78 C79 -0.2(13) . . . . ? C77 C78 C79 C80 0.2(12) . . . . ? C78 C79 C80 C81 -0.2(11) . . . . ? C79 C80 C81 C76 0.2(12) . . . . ? C79 C80 C81 C82 173.0(7) . . . . ? C77 C76 C81 C80 -0.2(13) . . . . ? C77 C76 C81 C82 -174.0(7) . . . . ? C80 C81 C82 O11 171.2(8) . . . . ? C76 C81 C82 O11 -15.5(10) . . . . ? C80 C81 C82 C83 -19.2(12) . . . . ? C76 C81 C82 C83 154.2(7) . . . . ? O11 C82 C83 C84 -0.7(12) . . . . ? C81 C82 C83 C84 -169.1(7) . . . . ? C82 C83 C84 O12 0.6(11) . . . . ? C82 C83 C84 C85 -172.8(6) . . . . ? O12 C84 C85 C86 -152.9(7) . . . . ? C83 C84 C85 C86 21.0(11) . . . . ? O12 C84 C85 C90 23.3(10) . . . . ? C83 C84 C85 C90 -162.8(7) . . . . ? C90 C85 C86 C87 3.1(11) . . . . ? C84 C85 C86 C87 179.1(7) . . . . ? C85 C86 C87 C88 -2.2(11) . . . . ? C86 C87 C88 C89 0.9(11) . . . . ? C87 C88 C89 C90 -0.4(11) . . . . ? C88 C89 C90 C85 1.3(11) . . . . ? C86 C85 C90 C89 -2.7(11) . . . . ? C84 C85 C90 C89 -179.1(7) . . . . ? N1 C91 C92 C93 0.0(11) . . . . ? N1 C91 C92 C115 159.9(7) . . . . ? C91 C92 C93 C94 -1.3(11) . . . . ? C115 C92 C93 C94 -161.8(7) . . . . ? C91 C92 C93 C112 154.2(7) . . . . ? C115 C92 C93 C112 -6.3(10) . . . . ? C92 C93 C94 C95 1.2(11) . . . . ? C112 C93 C94 C95 -153.9(7) . . . . ? C93 C94 C95 N1 0.3(11) . . . . ? C93 C94 C95 C96 179.7(7) . . . . ? N1 C95 C96 C97 -163.6(7) . . . . ? C94 C95 C96 C97 16.9(12) . . . . ? N1 C95 C96 N2 12.7(11) . . . . ? C94 C95 C96 N2 -166.8(7) . . . . ? N2 C96 C97 N3 0.9(11) . . . . ? C95 C96 C97 N3 176.9(7) . . . . ? N2 C98 C99 N3 -1.2(12) . . . . ? N2 C98 C99 C100 -176.9(8) . . . . ? N3 C99 C100 C101 164.6(8) . . . . ? C98 C99 C100 C101 -19.6(13) . . . . ? N3 C99 C100 N4 -11.5(12) . . . . ? C98 C99 C100 N4 164.3(7) . . . . ? N4 C100 C101 C102 -2.6(12) . . . . ? C99 C100 C101 C102 -178.7(8) . . . . ? C100 C101 C102 C103 2.4(13) . . . . ? C100 C101 C102 C105 -161.1(7) . . . . ? C101 C102 C103 C104 -1.8(14) . . . . ? C105 C102 C103 C104 161.5(8) . . . . ? C101 C102 C103 C108 -168.2(8) . . . . ? C105 C102 C103 C108 -4.9(12) . . . . ? C102 C103 C104 N4 1.3(13) . . . . ? C108 C103 C104 N4 167.4(7) . . . . ? C103 C102 C105 C106 1.7(10) . . . . ? C101 C102 C105 C106 165.2(7) . . . . ? C102 C105 C106 C107 -45.2(9) . . . . ? C102 C105 C106 C109 50.1(8) . . . . ? C105 C106 C107 C108 87.4(7) . . . . ? C109 C106 C107 C108 -22.9(7) . . . . ? C106 C107 C108 C109 22.9(7) . . . . ? C106 C107 C108 C103 -83.5(7) . . . . ? C102 C103 C108 C107 51.9(10) . . . . ? C104 C103 C108 C107 -114.9(9) . . . . ? C102 C103 C108 C109 -42.0(10) . . . . ? C104 C103 C108 C109 151.2(8) . . . . ? C107 C108 C109 C110 -149.1(8) . . . . ? C103 C108 C109 C110 -47.0(11) . . . . ? C107 C108 C109 C111 84.5(8) . . . . ? C103 C108 C109 C111 -173.4(7) . . . . ? C107 C108 C109 C106 -22.9(6) . . . . ? C103 C108 C109 C106 79.2(7) . . . . ? C105 C106 C109 C110 32.6(11) . . . . ? C107 C106 C109 C110 143.1(9) . . . . ? C105 C106 C109 C111 165.4(7) . . . . ? C107 C106 C109 C111 -84.0(8) . . . . ? C105 C106 C109 C108 -88.6(7) . . . . ? C107 C106 C109 C108 21.9(6) . . . . ? C92 C93 C112 C113 4.6(9) . . . . ? C94 C93 C112 C113 161.1(7) . . . . ? C93 C112 C113 C116 46.1(9) . . . . ? C93 C112 C113 C114 -48.8(8) . . . . ? C112 C113 C114 C115 85.4(6) . . . . ? C116 C113 C114 C115 -22.9(6) . . . . ? C93 C92 C115 C114 55.1(9) . . . . ? C91 C92 C115 C114 -104.8(8) . . . . ? C93 C92 C115 C116 -42.7(9) . . . . ? C91 C92 C115 C116 157.4(7) . . . . ? C113 C114 C115 C92 -85.8(7) . . . . ? C113 C114 C115 C116 23.0(6) . . . . ? C92 C115 C116 C117 -44.8(9) . . . . ? C114 C115 C116 C117 -150.1(7) . . . . ? C92 C115 C116 C118 -171.5(6) . . . . ? C114 C115 C116 C118 83.1(7) . . . . ? C92 C115 C116 C113 81.1(7) . . . . ? C114 C115 C116 C113 -24.2(6) . . . . ? C112 C113 C116 C117 38.3(11) . . . . ? C114 C113 C116 C117 144.7(8) . . . . ? C112 C113 C116 C115 -83.7(7) . . . . ? C114 C113 C116 C115 22.8(6) . . . . ? C112 C113 C116 C118 169.4(7) . . . . ? C114 C113 C116 C118 -84.1(7) . . . . ? C94 C95 N1 C91 -1.5(11) . . . . ? C96 C95 N1 C91 179.1(7) . . . . ? C94 C95 N1 Eu1 153.8(6) . . . . ? C96 C95 N1 Eu1 -25.7(9) . . . . ? C92 C91 N1 C95 1.4(11) . . . . ? C92 C91 N1 Eu1 -153.1(6) . . . . ? O1 Eu1 N1 C95 -131.3(6) . . . . ? O2 Eu1 N1 C95 -58.1(5) . . . . ? O6 Eu1 N1 C95 80.1(5) . . . . ? O4 Eu1 N1 C95 3.0(7) . . . . ? O3 Eu1 N1 C95 -169.9(5) . . . . ? O5 Eu1 N1 C95 147.6(6) . . . . ? N2 Eu1 N1 C95 19.2(5) . . . . ? O1 Eu1 N1 C91 24.3(5) . . . . ? O2 Eu1 N1 C91 97.5(5) . . . . ? O6 Eu1 N1 C91 -124.3(5) . . . . ? O4 Eu1 N1 C91 158.6(5) . . . . ? O3 Eu1 N1 C91 -14.3(8) . . . . ? O5 Eu1 N1 C91 -56.8(5) . . . . ? N2 Eu1 N1 C91 174.8(6) . . . . ? C99 C98 N2 C96 1.8(11) . . . . ? C99 C98 N2 Eu1 176.6(6) . . . . ? C97 C96 N2 C98 -1.6(11) . . . . ? C95 C96 N2 C98 -178.0(7) . . . . ? C97 C96 N2 Eu1 -176.5(6) . . . . ? C95 C96 N2 Eu1 7.1(9) . . . . ? O1 Eu1 N2 C98 -150.4(5) . . . . ? O2 Eu1 N2 C98 -104.9(6) . . . . ? O6 Eu1 N2 C98 60.6(6) . . . . ? O4 Eu1 N2 C98 -19.3(6) . . . . ? O3 Eu1 N2 C98 -0.3(8) . . . . ? O5 Eu1 N2 C98 111.8(6) . . . . ? N1 Eu1 N2 C98 171.4(6) . . . . ? O1 Eu1 N2 C96 24.4(7) . . . . ? O2 Eu1 N2 C96 69.9(6) . . . . ? O6 Eu1 N2 C96 -124.6(6) . . . . ? O4 Eu1 N2 C96 155.5(6) . . . . ? O3 Eu1 N2 C96 174.5(5) . . . . ? O5 Eu1 N2 C96 -73.4(6) . . . . ? N1 Eu1 N2 C96 -13.8(5) . . . . ? C100 C99 N3 C97 176.3(7) . . . . ? C98 C99 N3 C97 0.5(11) . . . . ? C100 C99 N3 Eu2 -7.0(10) . . . . ? C98 C99 N3 Eu2 177.1(6) . . . . ? C96 C97 N3 C99 -0.3(11) . . . . ? C96 C97 N3 Eu2 -177.0(5) . . . . ? O9 Eu2 N3 C99 -165.1(5) . . . . ? O12 Eu2 N3 C99 -69.2(6) . . . . ? O11 Eu2 N3 C99 -25.1(7) . . . . ? O8 Eu2 N3 C99 124.8(6) . . . . ? O10 Eu2 N3 C99 -157.5(6) . . . . ? O7 Eu2 N3 C99 70.2(6) . . . . ? N4 Eu2 N3 C99 13.2(5) . . . . ? O9 Eu2 N3 C97 11.5(7) . . . . ? O12 Eu2 N3 C97 107.5(5) . . . . ? O11 Eu2 N3 C97 151.6(5) . . . . ? O8 Eu2 N3 C97 -58.5(5) . . . . ? O10 Eu2 N3 C97 19.2(5) . . . . ? O7 Eu2 N3 C97 -113.1(5) . . . . ? N4 Eu2 N3 C97 -170.2(6) . . . . ? C103 C104 N4 C100 -1.5(11) . . . . ? C103 C104 N4 Eu2 152.7(6) . . . . ? C101 C100 N4 C104 2.2(12) . . . . ? C99 C100 N4 C104 178.4(7) . . . . ? C101 C100 N4 Eu2 -152.6(6) . . . . ? C99 C100 N4 Eu2 23.6(9) . . . . ? O9 Eu2 N4 C104 4.5(7) . . . . ? O12 Eu2 N4 C104 -99.1(5) . . . . ? O11 Eu2 N4 C104 -23.3(5) . . . . ? O8 Eu2 N4 C104 126.1(5) . . . . ? O10 Eu2 N4 C104 -159.7(5) . . . . ? O7 Eu2 N4 C104 55.2(5) . . . . ? N3 Eu2 N4 C104 -173.7(5) . . . . ? O9 Eu2 N4 C100 159.8(5) . . . . ? O12 Eu2 N4 C100 56.2(5) . . . . ? O11 Eu2 N4 C100 132.0(5) . . . . ? O8 Eu2 N4 C100 -78.6(5) . . . . ? O10 Eu2 N4 C100 -4.4(6) . . . . ? O7 Eu2 N4 C100 -149.5(5) . . . . ? N3 Eu2 N4 C100 -18.4(5) . . . . ? C8 C7 O1 Eu1 16.5(11) . . . . ? C6 C7 O1 Eu1 -152.2(4) . . . . ? O2 Eu1 O1 C7 -19.4(5) . . . . ? O6 Eu1 O1 C7 141.5(5) . . . . ? O4 Eu1 O1 C7 -81.8(6) . . . . ? O3 Eu1 O1 C7 -137.0(6) . . . . ? O5 Eu1 O1 C7 142.6(6) . . . . ? N1 Eu1 O1 C7 61.4(5) . . . . ? N2 Eu1 O1 C7 26.8(7) . . . . ? C8 C9 O2 Eu1 -19.4(9) . . . . ? C10 C9 O2 Eu1 165.7(4) . . . . ? O1 Eu1 O2 C9 21.9(5) . . . . ? O6 Eu1 O2 C9 -143.1(5) . . . . ? O4 Eu1 O2 C9 157.8(6) . . . . ? O3 Eu1 O2 C9 92.7(6) . . . . ? O5 Eu1 O2 C9 -9.8(8) . . . . ? N1 Eu1 O2 C9 -57.2(5) . . . . ? N2 Eu1 O2 C9 -122.5(6) . . . . ? C23 C22 O3 Eu1 28.4(9) . . . . ? C21 C22 O3 Eu1 -150.9(4) . . . . ? O1 Eu1 O3 C22 120.5(5) . . . . ? O2 Eu1 O3 C22 55.8(5) . . . . ? O6 Eu1 O3 C22 -90.8(5) . . . . ? O4 Eu1 O3 C22 -16.8(5) . . . . ? O5 Eu1 O3 C22 -159.2(5) . . . . ? N1 Eu1 O3 C22 158.3(4) . . . . ? N2 Eu1 O3 C22 -36.5(7) . . . . ? C23 C24 O4 Eu1 12.7(11) . . . . ? C25 C24 O4 Eu1 -168.0(3) . . . . ? O1 Eu1 O4 C24 -63.2(5) . . . . ? O2 Eu1 O4 C24 -120.8(5) . . . . ? O6 Eu1 O4 C24 95.0(5) . . . . ? O3 Eu1 O4 C24 -3.9(5) . . . . ? O5 Eu1 O4 C24 49.6(6) . . . . ? N1 Eu1 O4 C24 179.8(5) . . . . ? N2 Eu1 O4 C24 165.2(5) . . . . ? C38 C37 O5 Eu1 9.1(11) . . . . ? C36 C37 O5 Eu1 -166.8(4) . . . . ? O1 Eu1 O5 C37 167.7(6) . . . . ? O2 Eu1 O5 C37 -161.9(5) . . . . ? O6 Eu1 O5 C37 -12.9(5) . . . . ? O4 Eu1 O5 C37 34.7(7) . . . . ? O3 Eu1 O5 C37 85.2(6) . . . . ? N1 Eu1 O5 C37 -114.9(6) . . . . ? N2 Eu1 O5 C37 -63.4(6) . . . . ? C38 C39 O6 Eu1 -7.6(11) . . . . ? C40 C39 O6 Eu1 160.2(4) . . . . ? O1 Eu1 O6 C39 12.8(8) . . . . ? O2 Eu1 O6 C39 165.1(5) . . . . ? O4 Eu1 O6 C39 -133.8(6) . . . . ? O3 Eu1 O6 C39 -65.0(5) . . . . ? O5 Eu1 O6 C39 11.7(5) . . . . ? N1 Eu1 O6 C39 87.0(5) . . . . ? N2 Eu1 O6 C39 143.9(6) . . . . ? C53 C52 O7 Eu2 -12.7(12) . . . . ? C51 C52 O7 Eu2 165.9(5) . . . . ? O9 Eu2 O7 C52 -85.6(7) . . . . ? O12 Eu2 O7 C52 160.7(6) . . . . ? O11 Eu2 O7 C52 -164.6(7) . . . . ? O8 Eu2 O7 C52 15.7(7) . . . . ? O10 Eu2 O7 C52 -31.7(8) . . . . ? N3 Eu2 O7 C52 67.8(7) . . . . ? N4 Eu2 O7 C52 117.4(7) . . . . ? C53 C54 O8 Eu2 9.9(12) . . . . ? C55 C54 O8 Eu2 -172.1(5) . . . . ? O9 Eu2 O8 C54 66.1(7) . . . . ? O12 Eu2 O8 C54 -163.5(6) . . . . ? O11 Eu2 O8 C54 -13.9(9) . . . . ? O10 Eu2 O8 C54 132.7(7) . . . . ? O7 Eu2 O8 C54 -13.2(7) . . . . ? N3 Eu2 O8 C54 -144.8(7) . . . . ? N4 Eu2 O8 C54 -88.3(7) . . . . ? C68 C67 O9 Eu2 -17.7(12) . . . . ? C66 C67 O9 Eu2 157.1(6) . . . . ? O12 Eu2 O9 C67 -62.3(8) . . . . ? O11 Eu2 O9 C67 -128.4(8) . . . . ? O8 Eu2 O9 C67 82.7(8) . . . . ? O10 Eu2 O9 C67 13.1(7) . . . . ? O7 Eu2 O9 C67 154.3(8) . . . . ? N3 Eu2 O9 C67 21.0(9) . . . . ? N4 Eu2 O9 C67 -155.9(7) . . . . ? C68 C69 O10 Eu2 -20.7(13) . . . . ? C70 C69 O10 Eu2 172.1(5) . . . . ? O9 Eu2 O10 C69 7.0(7) . . . . ? O12 Eu2 O10 C69 121.1(7) . . . . ? O11 Eu2 O10 C69 59.8(8) . . . . ? O8 Eu2 O10 C69 -98.4(7) . . . . ? O7 Eu2 O10 C69 -51.3(8) . . . . ? N3 Eu2 O10 C69 -168.7(7) . . . . ? N4 Eu2 O10 C69 178.6(6) . . . . ? C83 C82 O11 Eu2 -14.2(13) . . . . ? C81 C82 O11 Eu2 154.1(6) . . . . ? O9 Eu2 O11 C82 134.5(8) . . . . ? O12 Eu2 O11 C82 18.4(7) . . . . ? O8 Eu2 O11 C82 -139.7(7) . . . . ? O10 Eu2 O11 C82 84.4(8) . . . . ? O7 Eu2 O11 C82 -140.3(8) . . . . ? N3 Eu2 O11 C82 -24.6(8) . . . . ? N4 Eu2 O11 C82 -59.3(7) . . . . ? C83 C84 O12 Eu2 15.6(12) . . . . ? C85 C84 O12 Eu2 -171.2(5) . . . . ? O9 Eu2 O12 C84 -88.8(7) . . . . ? O11 Eu2 O12 C84 -19.5(7) . . . . ? O8 Eu2 O12 C84 144.7(7) . . . . ? O10 Eu2 O12 C84 -155.1(7) . . . . ? O7 Eu2 O12 C84 15.8(8) . . . . ? N3 Eu2 O12 C84 126.2(7) . . . . ? N4 Eu2 O12 C84 59.9(7) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.903 _refine_diff_density_min -1.780 _refine_diff_density_rms 0.094 data_S-1 _database_code_depnum_ccdc_archive 'CCDC 859928' #TrackingRef 'S-1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C73 H63 Eu N4 O6, 2(H2 O)' _chemical_formula_sum 'C73 H67 Eu N4 O8' _chemical_formula_weight 1280.27 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21 ' _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 17.2636(5) _cell_length_b 18.1927(6) _cell_length_c 21.7660(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 6836.1(4) _cell_formula_units_Z 4 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 4412 _cell_measurement_theta_min 2.10 _cell_measurement_theta_max 24.13 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.244 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2640 _exptl_absorpt_coefficient_mu 0.972 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.77 _exptl_absorpt_correction_T_max 0.82 _exptl_absorpt_process_details 'SADABS; bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Aepex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22208 _diffrn_reflns_av_R_equivalents 0.0372 _diffrn_reflns_av_sigmaI/netI 0.0634 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 26.00 _reflns_number_total 12603 _reflns_number_gt 10648 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0653P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.003(9) _chemical_absolute_configuration unk _refine_ls_number_reflns 12603 _refine_ls_number_parameters 806 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0586 _refine_ls_R_factor_gt 0.0501 _refine_ls_wR_factor_ref 0.1112 _refine_ls_wR_factor_gt 0.1092 _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_restrained_S_all 1.062 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.0563(3) 0.5516(3) 0.0840(2) 0.0487(13) Uani 1 1 d . . . H1 H 0.1051 0.5717 0.0906 0.058 Uiso 1 1 calc R . . C2 C 0.0357(3) 0.4860(3) 0.1124(3) 0.0496(13) Uani 1 1 d . . . H2 H 0.0707 0.4622 0.1381 0.060 Uiso 1 1 calc R . . C3 C -0.0373(3) 0.4560(3) 0.1024(2) 0.0463(12) Uani 1 1 d . . . H3 H -0.0511 0.4121 0.1214 0.056 Uiso 1 1 calc R . . C4 C -0.0896(3) 0.4915(3) 0.0640(2) 0.0463(12) Uani 1 1 d . . . H4 H -0.1384 0.4714 0.0573 0.056 Uiso 1 1 calc R . . C5 C -0.0690(3) 0.5570(3) 0.0356(2) 0.0476(13) Uani 1 1 d . . . H5 H -0.1040 0.5808 0.0099 0.057 Uiso 1 1 calc R . . C6 C 0.0040(4) 0.5871(3) 0.0456(3) 0.0543(14) Uani 1 1 d . . . C7 C 0.0301(3) 0.6547(3) 0.0134(2) 0.0433(11) Uani 1 1 d . . . C8 C -0.0053(3) 0.6762(3) -0.0430(2) 0.0448(12) Uani 1 1 d . . . H8 H -0.0492 0.6509 -0.0557 0.054 Uiso 1 1 calc R . . C9 C 0.0222(3) 0.7331(3) -0.0801(2) 0.0431(11) Uani 1 1 d . . . C10 C -0.0149(3) 0.7457(3) -0.1404(2) 0.0415(11) Uani 1 1 d . . . C11 C -0.0894(3) 0.7214(3) -0.1535(3) 0.0504(13) Uani 1 1 d . . . H11 H -0.1174 0.6956 -0.1240 0.061 Uiso 1 1 calc R . . C12 C -0.1222(3) 0.7357(3) -0.2106(2) 0.0468(12) Uani 1 1 d . . . H12 H -0.1721 0.7195 -0.2193 0.056 Uiso 1 1 calc R . . C13 C -0.0804(3) 0.7743(3) -0.2546(2) 0.0437(11) Uani 1 1 d . . . H13 H -0.1023 0.7839 -0.2928 0.052 Uiso 1 1 calc R . . C14 C -0.0058(3) 0.7986(3) -0.2415(2) 0.0499(12) Uani 1 1 d . . . H14 H 0.0221 0.8244 -0.2710 0.060 Uiso 1 1 calc R . . C15 C 0.0269(3) 0.7843(3) -0.1844(2) 0.0426(11) Uani 1 1 d . . . H15 H 0.0768 0.8005 -0.1757 0.051 Uiso 1 1 calc R . . C16 C 0.1742(3) 0.7332(3) 0.2469(3) 0.0535(14) Uani 1 1 d . . . H16 H 0.1646 0.6976 0.2172 0.064 Uiso 1 1 calc R . . C17 C 0.2058(3) 0.7132(3) 0.3032(2) 0.0462(12) Uani 1 1 d . . . H17 H 0.2173 0.6642 0.3112 0.055 Uiso 1 1 calc R . . C18 C 0.2201(3) 0.7665(3) 0.3476(2) 0.0404(11) Uani 1 1 d . . . H18 H 0.2412 0.7531 0.3852 0.049 Uiso 1 1 calc R . . C19 C 0.2029(3) 0.8397(3) 0.3356(3) 0.0514(13) Uani 1 1 d . . . H19 H 0.2125 0.8754 0.3653 0.062 Uiso 1 1 calc R . . C20 C 0.1713(3) 0.8597(3) 0.2793(2) 0.0451(12) Uani 1 1 d . . . H20 H 0.1598 0.9087 0.2713 0.054 Uiso 1 1 calc R . . C21 C 0.1569(3) 0.8064(3) 0.2349(2) 0.0450(10) Uani 1 1 d . . . C22 C 0.1275(3) 0.8266(3) 0.1722(2) 0.0437(12) Uani 1 1 d . . . C23 C 0.0816(3) 0.8889(3) 0.1642(3) 0.0488(13) Uani 1 1 d . . . H23 H 0.0738 0.9198 0.1977 0.059 Uiso 1 1 calc R . . C24 C 0.0468(3) 0.9072(3) 0.1085(2) 0.0447(12) Uani 1 1 d . . . C25 C -0.0036(3) 0.9745(3) 0.1061(3) 0.0442(12) Uani 1 1 d . . . C26 C -0.0307(3) 1.0101(3) 0.1583(2) 0.0462(12) Uani 1 1 d . . . H26 H -0.0192 0.9915 0.1971 0.055 Uiso 1 1 calc R . . C27 C -0.0751(3) 1.0734(3) 0.1527(3) 0.0460(12) Uani 1 1 d . . . H27 H -0.0933 1.0973 0.1877 0.055 Uiso 1 1 calc R . . C28 C -0.0924(3) 1.1012(3) 0.0948(2) 0.0444(12) Uani 1 1 d . . . H28 H -0.1221 1.1436 0.0910 0.053 Uiso 1 1 calc R . . C29 C -0.0653(3) 1.0656(3) 0.0426(3) 0.0453(12) Uani 1 1 d . . . H29 H -0.0768 1.0842 0.0038 0.054 Uiso 1 1 calc R . . C30 C -0.0209(3) 1.0022(3) 0.0482(2) 0.0409(11) Uani 1 1 d . . . H30 H -0.0027 0.9784 0.0132 0.049 Uiso 1 1 calc R . . C31 C 0.3013(3) 0.9407(3) 0.1738(3) 0.0493(13) Uani 1 1 d . . . H31 H 0.2778 0.8948 0.1764 0.059 Uiso 1 1 calc R . . C32 C 0.3396(3) 0.9698(3) 0.2245(2) 0.0482(12) Uani 1 1 d . . . H32 H 0.3418 0.9433 0.2610 0.058 Uiso 1 1 calc R . . C33 C 0.3747(3) 1.0384(3) 0.2206(3) 0.0469(12) Uani 1 1 d . . . H33 H 0.4003 1.0578 0.2545 0.056 Uiso 1 1 calc R . . C34 C 0.3714(3) 1.0780(3) 0.1661(2) 0.0455(12) Uani 1 1 d . . . H34 H 0.3948 1.1239 0.1635 0.055 Uiso 1 1 calc R . . C35 C 0.3331(3) 1.0490(3) 0.1154(3) 0.0508(13) Uani 1 1 d . . . H35 H 0.3309 1.0755 0.0789 0.061 Uiso 1 1 calc R . . C36 C 0.2980(3) 0.9804(3) 0.1193(2) 0.0431(12) Uani 1 1 d . . . C37 C 0.2516(3) 0.9501(3) 0.0658(2) 0.0425(11) Uani 1 1 d . . . C38 C 0.2140(3) 0.9965(3) 0.0280(2) 0.0498(12) Uani 1 1 d . . . H38 H 0.2182 1.0465 0.0362 0.060 Uiso 1 1 calc R . . C39 C 0.1695(3) 0.9756(3) -0.0222(3) 0.0450(11) Uani 1 1 d . . . C40 C 0.1290(3) 1.0320(3) -0.0613(2) 0.0463(12) Uani 1 1 d . . . C41 C 0.1444(3) 1.1066(3) -0.0554(2) 0.0448(11) Uani 1 1 d . . . H41 H 0.1826 1.1227 -0.0285 0.054 Uiso 1 1 calc R . . C42 C 0.1026(3) 1.1574(3) -0.0899(2) 0.0495(13) Uani 1 1 d . . . H42 H 0.1129 1.2073 -0.0859 0.059 Uiso 1 1 calc R . . C43 C 0.0455(3) 1.1334(3) -0.1301(2) 0.0466(12) Uani 1 1 d . . . H43 H 0.0175 1.1673 -0.1532 0.056 Uiso 1 1 calc R . . C44 C 0.0301(3) 1.0587(3) -0.1360(2) 0.0493(13) Uani 1 1 d . . . H44 H -0.0082 1.0427 -0.1630 0.059 Uiso 1 1 calc R . . C45 C 0.0719(3) 1.0080(3) -0.1016(2) 0.0472(12) Uani 1 1 d . . . H45 H 0.0616 0.9581 -0.1055 0.057 Uiso 1 1 calc R . . C46 C 0.2553(3) 0.6596(3) 0.0929(2) 0.0387(11) Uani 1 1 d . . . H46 H 0.2105 0.6623 0.1165 0.046 Uiso 1 1 calc R . . C47 C 0.3117(3) 0.6127(3) 0.1103(2) 0.0435(11) Uani 1 1 d . . . C48 C 0.3838(3) 0.6489(3) 0.0285(3) 0.0486(12) Uani 1 1 d . . . H48 H 0.4288 0.6461 0.0052 0.058 Uiso 1 1 calc R . . C49 C 0.3257(2) 0.6960(3) 0.0104(2) 0.0405(10) Uani 1 1 d . . . C50 C 0.3295(3) 0.7390(3) -0.0477(2) 0.0389(10) Uani 1 1 d . . . C51 C 0.3932(3) 0.7398(3) -0.0852(2) 0.0462(12) Uani 1 1 d . . . H51 H 0.4382 0.7156 -0.0733 0.055 Uiso 1 1 calc R . . C52 C 0.3907(3) 0.7768(3) -0.1412(2) 0.0440(11) Uani 1 1 d . . . C53 C 0.3239(3) 0.8134(3) -0.1570(2) 0.0473(12) Uani 1 1 d . . . C54 C 0.2625(3) 0.8115(3) -0.1155(2) 0.0489(13) Uani 1 1 d . . . H54 H 0.2168 0.8354 -0.1263 0.059 Uiso 1 1 calc R . . C55 C 0.3261(3) 0.8539(3) -0.2165(2) 0.0431(11) Uani 1 1 d . . . H55 H 0.2789 0.8808 -0.2273 0.052 Uiso 1 1 calc R . . C56 C 0.4059(3) 0.9022(3) -0.2156(2) 0.0468(12) Uani 1 1 d . . . H56A H 0.4077 0.9426 -0.2447 0.056 Uiso 1 1 calc R . . H56B H 0.4241 0.9165 -0.1752 0.056 Uiso 1 1 calc R . . C57 C 0.4385(3) 0.8254(3) -0.2406(2) 0.0471(12) Uani 1 1 d . . . H57 H 0.4804 0.8297 -0.2708 0.057 Uiso 1 1 calc R . . C58 C 0.4573(3) 0.7798(3) -0.1862(2) 0.0469(12) Uani 1 1 d . . . H58A H 0.5025 0.7999 -0.1659 0.056 Uiso 1 1 calc R . . H58B H 0.4697 0.7303 -0.1995 0.056 Uiso 1 1 calc R . . C59 C 0.3613(3) 0.8082(3) -0.2671(2) 0.0484(12) Uani 1 1 d . . . C60 C 0.3339(3) 0.7286(3) -0.2676(2) 0.0438(11) Uani 1 1 d . . . H60A H 0.3727 0.6979 -0.2493 0.066 Uiso 1 1 calc R . . H60B H 0.3251 0.7132 -0.3092 0.066 Uiso 1 1 calc R . . H60C H 0.2866 0.7245 -0.2447 0.066 Uiso 1 1 calc R . . C61 C 0.3501(3) 0.8426(3) -0.3316(2) 0.0486(12) Uani 1 1 d . . . H61A H 0.3920 0.8757 -0.3401 0.073 Uiso 1 1 calc R . . H61B H 0.3020 0.8690 -0.3327 0.073 Uiso 1 1 calc R . . H61C H 0.3493 0.8044 -0.3620 0.073 Uiso 1 1 calc R . . C62 C 0.3019(3) 0.5652(3) 0.1655(3) 0.0487(12) Uani 1 1 d . . . C63 C 0.3652(3) 0.5423(3) 0.2004(2) 0.0475(13) Uani 1 1 d . . . H63 H 0.4151 0.5546 0.1881 0.057 Uiso 1 1 calc R . . C64 C 0.3542(3) 0.5019(3) 0.2528(2) 0.0429(10) Uani 1 1 d . . . C65 C 0.2792(3) 0.4829(3) 0.2696(2) 0.0474(12) Uani 1 1 d . . . C66 C 0.2203(3) 0.5088(3) 0.2335(2) 0.0448(11) Uani 1 1 d . . . H66 H 0.1700 0.4964 0.2447 0.054 Uiso 1 1 calc R . . C67 C 0.4192(3) 0.4777(3) 0.2953(3) 0.0490(13) Uani 1 1 d . . . H67A H 0.4464 0.5205 0.3108 0.059 Uiso 1 1 calc R . . H67B H 0.4560 0.4478 0.2727 0.059 Uiso 1 1 calc R . . C68 C 0.3867(3) 0.4336(3) 0.3489(2) 0.0449(12) Uani 1 1 d . . . H68 H 0.4257 0.4144 0.3775 0.054 Uiso 1 1 calc R . . C69 C 0.3273(3) 0.3744(3) 0.3239(2) 0.0454(12) Uani 1 1 d . . . H69A H 0.3385 0.3563 0.2829 0.054 Uiso 1 1 calc R . . H69B H 0.3162 0.3346 0.3522 0.054 Uiso 1 1 calc R . . C70 C 0.2694(3) 0.4391(3) 0.3262(3) 0.0457(12) Uani 1 1 d . . . H70 H 0.2159 0.4261 0.3369 0.055 Uiso 1 1 calc R . . C71 C 0.3188(3) 0.4729(3) 0.3792(2) 0.0457(12) Uani 1 1 d . . . C72 C 0.2982(3) 0.4427(3) 0.4434(2) 0.0450(12) Uani 1 1 d . . . H72A H 0.2534 0.4116 0.4404 0.067 Uiso 1 1 calc R . . H72B H 0.2873 0.4829 0.4706 0.067 Uiso 1 1 calc R . . H72C H 0.3410 0.4149 0.4592 0.067 Uiso 1 1 calc R . . C73 C 0.3227(3) 0.5553(3) 0.3876(2) 0.0444(12) Uani 1 1 d . . . H73A H 0.3734 0.5688 0.4018 0.067 Uiso 1 1 calc R . . H73B H 0.2848 0.5703 0.4174 0.067 Uiso 1 1 calc R . . H73C H 0.3124 0.5791 0.3492 0.067 Uiso 1 1 calc R . . Eu1 Eu 0.155190(12) 0.799992(13) 0.020093(10) 0.03777(7) Uani 1 1 d . . . N1 N 0.2613(2) 0.7024(2) 0.04312(17) 0.0388(8) Uani 1 1 d . . . N2 N 0.2655(2) 0.7774(2) -0.06103(19) 0.0442(10) Uani 1 1 d . . . N3 N 0.3771(2) 0.6072(3) 0.0785(2) 0.0479(10) Uani 1 1 d . . . N4 N 0.2295(3) 0.5508(3) 0.1828(2) 0.0473(10) Uani 1 1 d . . . O1 O 0.0864(2) 0.6890(2) 0.03703(16) 0.0533(9) Uani 1 1 d . . . O2 O 0.0797(2) 0.7747(2) -0.06532(17) 0.0496(9) Uani 1 1 d . . . O3 O 0.1479(2) 0.78456(19) 0.12926(15) 0.0491(8) Uani 1 1 d . . . O4 O 0.0544(2) 0.87289(19) 0.05907(15) 0.0437(8) Uani 1 1 d . . . O5 O 0.2493(2) 0.8795(2) 0.06312(17) 0.0499(9) Uani 1 1 d . . . O6 O 0.1572(2) 0.91048(18) -0.03814(14) 0.0419(7) Uani 1 1 d . . . O1W O 0.4627(5) 0.6424(5) 0.4682(4) 0.048(2) Uani 0.40 1 d P . . H1WA H 0.4866 0.6827 0.4628 0.057 Uiso 0.40 1 d PR . . H1WC H 0.4951 0.6073 0.4695 0.057 Uiso 0.40 1 d PR . . O2W O 0.9639(5) 0.2856(5) 0.1373(4) 0.050(2) Uani 0.40 1 d P . . H2WA H 0.9546 0.2631 0.1045 0.060 Uiso 0.40 1 d PR . . H2WC H 0.9256 0.2881 0.1602 0.060 Uiso 0.40 1 d PR . . O3W O 0.3359(6) 0.3511(5) 0.1099(4) 0.055(2) Uani 0.40 1 d P . . H3WB H 0.3164 0.3344 0.1429 0.065 Uiso 0.40 1 d PR . . H3WC H 0.3239 0.3962 0.1061 0.082 Uiso 0.40 1 d PR . . O4W O 0.3514(6) 0.2380(5) 0.0249(4) 0.060(2) Uani 0.40 1 d P . . H4WA H 0.3069 0.2259 0.0116 0.072 Uiso 0.40 1 d PR . . H4WB H 0.3795 0.2524 -0.0048 0.072 Uiso 0.40 1 d PR . . O5W O 0.1586(6) 0.3471(5) 0.0428(5) 0.056(2) Uani 0.40 1 d P . . H5WA H 0.1254 0.3306 0.0175 0.067 Uiso 0.40 1 d PR . . H5WB H 0.1416 0.3422 0.0793 0.067 Uiso 0.40 1 d PR . . 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 C1 0.044(3) 0.051(3) 0.050(3) -0.010(3) -0.001(2) -0.002(2) C2 0.051(3) 0.050(3) 0.047(3) -0.015(3) -0.009(2) -0.001(3) C3 0.043(3) 0.048(3) 0.048(3) -0.012(2) 0.000(2) -0.017(2) C4 0.048(3) 0.044(3) 0.046(3) -0.009(3) 0.013(2) -0.014(2) C5 0.052(3) 0.046(3) 0.045(3) -0.012(2) 0.017(2) -0.020(2) C6 0.055(3) 0.049(3) 0.059(3) 0.004(3) 0.001(3) -0.011(3) C7 0.041(2) 0.043(3) 0.046(3) 0.001(2) -0.007(2) -0.008(2) C8 0.032(2) 0.052(3) 0.050(3) 0.007(2) 0.001(2) -0.007(2) C9 0.041(2) 0.043(3) 0.045(3) 0.005(2) 0.003(2) 0.008(2) C10 0.046(3) 0.039(3) 0.039(2) 0.002(2) 0.000(2) 0.001(2) C11 0.054(3) 0.045(3) 0.052(3) -0.007(2) 0.009(2) -0.010(2) C12 0.049(3) 0.053(3) 0.039(3) -0.013(2) 0.014(2) -0.013(2) C13 0.040(2) 0.048(3) 0.043(2) -0.001(2) 0.010(2) -0.009(2) C14 0.048(3) 0.047(3) 0.055(3) -0.007(3) 0.008(2) -0.017(3) C15 0.043(2) 0.038(3) 0.047(3) -0.009(2) 0.010(2) -0.015(2) C16 0.061(4) 0.047(3) 0.053(3) -0.004(3) -0.006(3) -0.018(3) C17 0.049(3) 0.047(3) 0.043(2) -0.009(2) -0.001(2) -0.002(2) C18 0.039(2) 0.045(3) 0.037(2) -0.017(2) 0.008(2) -0.004(2) C19 0.046(3) 0.055(3) 0.053(3) 0.010(3) 0.010(2) 0.013(3) C20 0.052(3) 0.047(3) 0.037(2) 0.010(2) 0.004(2) 0.014(2) C21 0.043(2) 0.048(3) 0.044(2) 0.010(2) -0.010(2) 0.003(3) C22 0.044(2) 0.056(3) 0.031(2) -0.005(2) 0.0024(19) -0.001(2) C23 0.046(3) 0.053(3) 0.048(3) 0.018(3) 0.003(2) 0.009(2) C24 0.034(2) 0.051(3) 0.049(3) 0.004(3) 0.009(2) 0.003(2) C25 0.033(2) 0.049(3) 0.050(3) -0.002(3) -0.006(2) -0.009(2) C26 0.053(3) 0.042(3) 0.043(2) 0.011(2) -0.002(2) 0.011(2) C27 0.041(3) 0.048(3) 0.049(3) 0.017(2) -0.001(2) 0.016(2) C28 0.043(3) 0.049(3) 0.041(3) 0.001(2) -0.012(2) 0.020(2) C29 0.050(3) 0.040(3) 0.046(3) -0.010(2) -0.005(2) 0.012(2) C30 0.038(2) 0.044(3) 0.041(2) -0.002(2) -0.006(2) 0.012(2) C31 0.044(3) 0.052(3) 0.052(3) 0.006(3) 0.010(2) -0.018(2) C32 0.049(3) 0.049(3) 0.046(3) 0.014(2) 0.009(3) -0.016(3) C33 0.039(2) 0.043(3) 0.059(3) 0.008(3) 0.012(2) -0.014(2) C34 0.051(3) 0.039(3) 0.047(3) -0.007(2) 0.023(2) -0.012(2) C35 0.051(3) 0.050(3) 0.051(3) -0.014(2) 0.017(2) -0.015(3) C36 0.041(3) 0.042(3) 0.046(3) 0.015(2) 0.004(2) -0.010(2) C37 0.040(2) 0.044(3) 0.044(3) 0.006(2) 0.006(2) -0.003(2) C38 0.060(3) 0.049(3) 0.041(3) -0.003(3) 0.000(2) -0.003(2) C39 0.046(3) 0.041(2) 0.048(2) -0.008(2) -0.006(2) -0.002(2) C40 0.048(3) 0.050(3) 0.041(2) -0.011(2) -0.009(2) -0.009(2) C41 0.044(3) 0.040(2) 0.050(3) -0.016(2) 0.010(2) 0.003(2) C42 0.044(3) 0.051(3) 0.053(3) -0.009(3) 0.013(2) 0.001(2) C43 0.050(3) 0.046(3) 0.043(3) -0.014(2) 0.013(2) -0.004(2) C44 0.052(3) 0.050(3) 0.046(3) -0.013(3) 0.013(2) -0.013(3) C45 0.047(3) 0.052(3) 0.042(2) -0.014(3) 0.002(2) -0.003(3) C46 0.032(2) 0.043(3) 0.042(2) 0.006(2) -0.0010(19) 0.007(2) C47 0.042(2) 0.040(3) 0.048(3) -0.003(2) 0.006(2) -0.001(2) C48 0.044(3) 0.049(3) 0.053(3) 0.002(3) -0.002(2) 0.002(2) C49 0.041(2) 0.042(2) 0.039(2) 0.012(2) 0.0044(18) -0.005(2) C50 0.032(2) 0.046(3) 0.039(2) -0.001(2) 0.0068(18) 0.002(2) C51 0.039(2) 0.050(3) 0.050(3) -0.007(2) 0.004(2) 0.010(2) C52 0.043(2) 0.044(3) 0.045(3) -0.005(2) -0.005(2) 0.011(2) C53 0.050(3) 0.042(3) 0.050(3) -0.012(2) 0.001(2) 0.004(2) C54 0.051(3) 0.046(3) 0.049(3) 0.006(3) 0.007(2) 0.019(3) C55 0.044(3) 0.040(3) 0.045(3) -0.007(2) 0.000(2) 0.015(2) C56 0.049(3) 0.045(3) 0.046(3) -0.012(3) -0.011(2) -0.009(2) C57 0.048(3) 0.049(3) 0.044(3) -0.017(2) -0.009(2) 0.017(2) C58 0.046(3) 0.041(3) 0.054(3) -0.018(2) -0.012(2) 0.015(2) C59 0.049(3) 0.041(3) 0.055(3) -0.011(3) -0.003(2) -0.001(2) C60 0.049(3) 0.042(2) 0.040(2) 0.014(2) -0.008(2) 0.017(2) C61 0.046(3) 0.049(3) 0.051(3) -0.016(2) -0.009(3) 0.016(3) C62 0.037(2) 0.052(3) 0.058(3) -0.003(3) -0.005(2) 0.003(2) C63 0.045(3) 0.048(3) 0.049(3) -0.013(2) 0.002(2) 0.014(2) C64 0.041(2) 0.040(2) 0.048(2) -0.010(2) 0.003(2) 0.008(2) C65 0.059(3) 0.042(3) 0.042(3) -0.013(2) 0.007(2) -0.003(2) C66 0.047(3) 0.048(3) 0.040(2) -0.008(2) -0.006(2) -0.012(2) C67 0.059(3) 0.041(3) 0.048(3) -0.012(2) 0.007(2) 0.020(3) C68 0.044(3) 0.046(3) 0.044(3) -0.012(2) 0.003(2) 0.013(2) C69 0.044(3) 0.049(3) 0.043(2) -0.015(2) 0.000(2) 0.009(2) C70 0.043(3) 0.041(3) 0.053(3) -0.014(3) -0.011(2) -0.008(2) C71 0.047(3) 0.047(3) 0.043(3) -0.011(2) 0.004(2) 0.001(2) C72 0.047(3) 0.043(3) 0.045(3) -0.018(2) -0.010(2) -0.016(2) C73 0.048(3) 0.047(3) 0.038(2) -0.007(2) 0.009(2) -0.016(2) Eu1 0.03433(10) 0.03945(12) 0.03954(11) 0.00224(11) 0.00201(10) 0.00220(10) N1 0.0379(18) 0.041(2) 0.0374(18) -0.0109(19) 0.0023(15) -0.0003(18) N2 0.040(2) 0.050(2) 0.043(2) 0.0008(19) 0.0030(18) 0.0018(18) N3 0.043(2) 0.051(2) 0.050(2) -0.001(2) -0.0008(19) 0.010(2) N4 0.055(3) 0.040(2) 0.047(2) -0.013(2) 0.000(2) -0.005(2) O1 0.057(2) 0.052(2) 0.051(2) -0.0080(18) 0.0126(16) -0.0149(18) O2 0.051(2) 0.054(2) 0.0432(17) -0.0030(17) 0.0033(17) -0.0065(17) O3 0.0505(19) 0.051(2) 0.0456(17) 0.0042(16) 0.0017(17) 0.0108(18) O4 0.0449(17) 0.0466(19) 0.0396(17) 0.0082(16) 0.0013(15) 0.0135(16) O5 0.0497(19) 0.052(2) 0.048(2) 0.0031(18) 0.0045(17) -0.0070(17) O6 0.0428(16) 0.0426(16) 0.0404(16) 0.0008(14) 0.0006(15) -0.0017(16) O1W 0.041(4) 0.056(5) 0.046(5) -0.006(4) 0.006(4) -0.001(4) O2W 0.051(5) 0.046(5) 0.052(5) -0.017(4) -0.007(4) -0.006(4) O3W 0.055(6) 0.053(5) 0.055(5) 0.011(4) 0.000(5) 0.020(5) O4W 0.057(5) 0.069(6) 0.053(5) -0.009(5) 0.011(6) -0.005(5) O5W 0.050(5) 0.054(5) 0.064(5) 0.004(4) 0.005(5) -0.004(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C1 C2 1.390(8) . ? C1 C6 1.390(8) . ? C1 H1 0.9300 . ? C2 C3 1.390(7) . ? C2 H2 0.9300 . ? C3 C4 1.390(8) . ? C3 H3 0.9300 . ? C4 C5 1.390(8) . ? C4 H4 0.9300 . ? C5 C6 1.390(8) . ? C5 H5 0.9300 . ? C6 C7 1.486(7) . ? C7 O1 1.264(5) . ? C7 C8 1.425(7) . ? C8 C9 1.396(7) . ? C8 H8 0.9300 . ? C9 O2 1.290(5) . ? C9 C10 1.478(7) . ? C10 C11 1.390(7) . ? C10 C15 1.390(7) . ? C11 C12 1.390(8) . ? C11 H11 0.9300 . ? C12 C13 1.390(7) . ? C12 H12 0.9300 . ? C13 C14 1.390(7) . ? C13 H13 0.9300 . ? C14 C15 1.390(8) . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? C16 C17 1.390(8) . ? C16 C21 1.390(8) . ? C16 H16 0.9300 . ? C17 C18 1.390(7) . ? C17 H17 0.9300 . ? C18 C19 1.390(7) . ? C18 H18 0.9300 . ? C19 C20 1.390(8) . ? C19 H19 0.9300 . ? C20 C21 1.390(8) . ? C20 H20 0.9300 . ? C21 C22 1.502(6) . ? C22 O3 1.258(5) . ? C22 C23 1.394(7) . ? C23 C24 1.393(7) . ? C23 H23 0.9300 . ? C24 O4 1.252(5) . ? C24 C25 1.502(7) . ? C25 C26 1.390(8) . ? C25 C30 1.390(7) . ? C26 C27 1.390(7) . ? C26 H26 0.9300 . ? C27 C28 1.390(7) . ? C27 H27 0.9300 . ? C28 C29 1.390(7) . ? C28 H28 0.9300 . ? C29 C30 1.390(7) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? C31 C32 1.390(8) . ? C31 C36 1.390(7) . ? C31 H31 0.9300 . ? C32 C33 1.390(7) . ? C32 H32 0.9300 . ? C33 C34 1.390(8) . ? C33 H33 0.9300 . ? C34 C35 1.390(8) . ? C34 H34 0.9300 . ? C35 C36 1.390(7) . ? C35 H35 0.9300 . ? C36 C37 1.517(8) . ? C37 O5 1.286(5) . ? C37 C38 1.345(8) . ? C38 C39 1.389(7) . ? C38 H38 0.9300 . ? C39 O6 1.253(5) . ? C39 C40 1.505(7) . ? C40 C41 1.390(7) . ? C40 C45 1.390(7) . ? C41 C42 1.390(8) . ? C41 H41 0.9300 . ? C42 C43 1.390(8) . ? C42 H42 0.9300 . ? C43 C44 1.390(7) . ? C43 H43 0.9300 . ? C44 C45 1.390(8) . ? C44 H44 0.9300 . ? C45 H45 0.9300 . ? C46 N1 1.339(5) . ? C46 C47 1.348(7) . ? C46 H46 0.9300 . ? C47 N3 1.328(5) . ? C47 C62 1.490(6) . ? C48 N3 1.333(6) . ? C48 C49 1.376(7) . ? C48 H48 0.9300 . ? C49 N1 1.327(4) . ? C49 C50 1.489(7) . ? C50 N2 1.338(5) . ? C50 C51 1.369(5) . ? C51 C52 1.393(7) . ? C51 H51 0.9300 . ? C52 C53 1.374(7) . ? C52 C58 1.511(8) . ? C53 C54 1.394(7) . ? C53 C55 1.490(8) . ? C54 N2 1.340(7) . ? C54 H54 0.9300 . ? C55 C59 1.507(7) . ? C55 C56 1.634(7) . ? C55 H55 0.9800 . ? C56 C57 1.601(7) . ? C56 H56A 0.9700 . ? C56 H56B 0.9700 . ? C57 C58 1.482(8) . ? C57 C59 1.487(7) . ? C57 H57 0.9800 . ? C58 H58A 0.9700 . ? C58 H58B 0.9700 . ? C59 C60 1.524(7) . ? C59 C61 1.550(8) . ? C60 H60A 0.9600 . ? C60 H60B 0.9600 . ? C60 H60C 0.9600 . ? C61 H61A 0.9600 . ? C61 H61B 0.9600 . ? C61 H61C 0.9600 . ? C62 N4 1.332(7) . ? C62 C63 1.394(7) . ? C63 C64 1.370(8) . ? C63 H63 0.9300 . ? C64 C65 1.390(8) . ? C64 C67 1.520(7) . ? C65 C66 1.368(8) . ? C65 C70 1.477(8) . ? C66 N4 1.351(7) . ? C66 H66 0.9300 . ? C67 C68 1.522(8) . ? C67 H67A 0.9700 . ? C67 H67B 0.9700 . ? C68 C71 1.525(7) . ? C68 C69 1.583(7) . ? C68 H68 0.9800 . ? C69 C70 1.546(7) . ? C69 H69A 0.9700 . ? C69 H69B 0.9700 . ? C70 C71 1.560(7) . ? C70 H70 0.9800 . ? C71 C73 1.512(7) . ? C71 C72 1.544(8) . ? C72 H72A 0.9600 . ? C72 H72B 0.9600 . ? C72 H72C 0.9600 . ? C73 H73A 0.9600 . ? C73 H73B 0.9600 . ? C73 H73C 0.9600 . ? Eu1 O2 2.317(4) . ? Eu1 O4 2.347(3) . ? Eu1 O5 2.369(4) . ? Eu1 O1 2.372(4) . ? Eu1 O6 2.377(3) . ? Eu1 O3 2.396(3) . ? Eu1 N1 2.599(4) . ? Eu1 N2 2.630(4) . ? O1W H1WA 0.8500 . ? O1W H1WC 0.8500 . ? O2W H2WA 0.8387 . ? O2W H2WC 0.8292 . ? O3W H3WB 0.8500 . ? O3W H3WC 0.8500 . ? O4W H4WA 0.8500 . ? O4W H4WB 0.8501 . ? O5W H5WA 0.8501 . ? O5W H5WB 0.8501 . ? 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 C2 C1 C6 120.0(5) . . ? C2 C1 H1 120.0 . . ? C6 C1 H1 120.0 . . ? C1 C2 C3 120.0(5) . . ? C1 C2 H2 120.0 . . ? C3 C2 H2 120.0 . . ? C4 C3 C2 120.0(5) . . ? C4 C3 H3 120.0 . . ? C2 C3 H3 120.0 . . ? C5 C4 C3 120.0(5) . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? C4 C5 C6 120.0(6) . . ? C4 C5 H5 120.0 . . ? C6 C5 H5 120.0 . . ? C5 C6 C1 120.0(5) . . ? C5 C6 C7 121.8(5) . . ? C1 C6 C7 118.1(5) . . ? O1 C7 C8 123.0(4) . . ? O1 C7 C6 116.7(4) . . ? C8 C7 C6 120.2(4) . . ? C9 C8 C7 123.9(5) . . ? C9 C8 H8 118.1 . . ? C7 C8 H8 118.1 . . ? O2 C9 C8 123.4(4) . . ? O2 C9 C10 117.7(4) . . ? C8 C9 C10 118.9(5) . . ? C11 C10 C15 120.0(5) . . ? C11 C10 C9 122.2(5) . . ? C15 C10 C9 117.8(5) . . ? C10 C11 C12 120.0(5) . . ? C10 C11 H11 120.0 . . ? C12 C11 H11 120.0 . . ? C13 C12 C11 120.0(5) . . ? C13 C12 H12 120.0 . . ? C11 C12 H12 120.0 . . ? C12 C13 C14 120.0(5) . . ? C12 C13 H13 120.0 . . ? C14 C13 H13 120.0 . . ? C15 C14 C13 120.0(5) . . ? C15 C14 H14 120.0 . . ? C13 C14 H14 120.0 . . ? C14 C15 C10 120.0(5) . . ? C14 C15 H15 120.0 . . ? C10 C15 H15 120.0 . . ? C17 C16 C21 120.0(5) . . ? C17 C16 H16 120.0 . . ? C21 C16 H16 120.0 . . ? C16 C17 C18 120.0(5) . . ? C16 C17 H17 120.0 . . ? C18 C17 H17 120.0 . . ? C17 C18 C19 120.0(5) . . ? C17 C18 H18 120.0 . . ? C19 C18 H18 120.0 . . ? C20 C19 C18 120.0(6) . . ? C20 C19 H19 120.0 . . ? C18 C19 H19 120.0 . . ? C21 C20 C19 120.0(5) . . ? C21 C20 H20 120.0 . . ? C19 C20 H20 120.0 . . ? C20 C21 C16 120.0(4) . . ? C20 C21 C22 121.4(5) . . ? C16 C21 C22 118.5(5) . . ? O3 C22 C23 124.1(4) . . ? O3 C22 C21 115.6(4) . . ? C23 C22 C21 120.3(5) . . ? C24 C23 C22 123.3(5) . . ? C24 C23 H23 118.4 . . ? C22 C23 H23 118.4 . . ? O4 C24 C23 125.7(5) . . ? O4 C24 C25 115.9(4) . . ? C23 C24 C25 118.4(5) . . ? C26 C25 C30 120.0(5) . . ? C26 C25 C24 123.0(5) . . ? C30 C25 C24 116.9(5) . . ? C27 C26 C25 120.0(5) . . ? C27 C26 H26 120.0 . . ? C25 C26 H26 120.0 . . ? C26 C27 C28 120.0(5) . . ? C26 C27 H27 120.0 . . ? C28 C27 H27 120.0 . . ? C29 C28 C27 120.0(5) . . ? C29 C28 H28 120.0 . . ? C27 C28 H28 120.0 . . ? C28 C29 C30 120.0(5) . . ? C28 C29 H29 120.0 . . ? C30 C29 H29 120.0 . . ? C29 C30 C25 120.0(5) . . ? C29 C30 H30 120.0 . . ? C25 C30 H30 120.0 . . ? C32 C31 C36 120.0(5) . . ? C32 C31 H31 120.0 . . ? C36 C31 H31 120.0 . . ? C33 C32 C31 120.0(5) . . ? C33 C32 H32 120.0 . . ? C31 C32 H32 120.0 . . ? C34 C33 C32 120.0(5) . . ? C34 C33 H33 120.0 . . ? C32 C33 H33 120.0 . . ? C33 C34 C35 120.0(5) . . ? C33 C34 H34 120.0 . . ? C35 C34 H34 120.0 . . ? C34 C35 C36 120.0(5) . . ? C34 C35 H35 120.0 . . ? C36 C35 H35 120.0 . . ? C35 C36 C31 120.0(5) . . ? C35 C36 C37 120.6(5) . . ? C31 C36 C37 119.3(4) . . ? O5 C37 C38 125.8(5) . . ? O5 C37 C36 114.4(4) . . ? C38 C37 C36 119.7(5) . . ? C37 C38 C39 125.2(5) . . ? C37 C38 H38 117.4 . . ? C39 C38 H38 117.4 . . ? O6 C39 C38 124.7(5) . . ? O6 C39 C40 114.2(4) . . ? C38 C39 C40 121.1(4) . . ? C41 C40 C45 120.0(5) . . ? C41 C40 C39 121.7(4) . . ? C45 C40 C39 118.2(5) . . ? C40 C41 C42 120.0(5) . . ? C40 C41 H41 120.0 . . ? C42 C41 H41 120.0 . . ? C43 C42 C41 120.0(5) . . ? C43 C42 H42 120.0 . . ? C41 C42 H42 120.0 . . ? C42 C43 C44 120.0(6) . . ? C42 C43 H43 120.0 . . ? C44 C43 H43 120.0 . . ? C45 C44 C43 120.0(5) . . ? C45 C44 H44 120.0 . . ? C43 C44 H44 120.0 . . ? C44 C45 C40 120.0(5) . . ? C44 C45 H45 120.0 . . ? C40 C45 H45 120.0 . . ? N1 C46 C47 122.7(4) . . ? N1 C46 H46 118.6 . . ? C47 C46 H46 118.6 . . ? N3 C47 C46 121.0(5) . . ? N3 C47 C62 118.2(4) . . ? C46 C47 C62 120.8(4) . . ? N3 C48 C49 121.8(5) . . ? N3 C48 H48 119.1 . . ? C49 C48 H48 119.1 . . ? N1 C49 C48 120.8(4) . . ? N1 C49 C50 116.6(4) . . ? C48 C49 C50 122.6(4) . . ? N2 C50 C51 121.9(4) . . ? N2 C50 C49 114.9(3) . . ? C51 C50 C49 123.2(4) . . ? C50 C51 C52 120.1(4) . . ? C50 C51 H51 120.0 . . ? C52 C51 H51 120.0 . . ? C53 C52 C51 118.7(5) . . ? C53 C52 C58 117.3(5) . . ? C51 C52 C58 124.1(4) . . ? C52 C53 C54 117.7(5) . . ? C52 C53 C55 115.8(5) . . ? C54 C53 C55 126.4(5) . . ? N2 C54 C53 123.7(5) . . ? N2 C54 H54 118.2 . . ? C53 C54 H54 118.2 . . ? C53 C55 C59 111.8(4) . . ? C53 C55 C56 106.1(4) . . ? C59 C55 C56 88.0(4) . . ? C53 C55 H55 115.8 . . ? C59 C55 H55 115.8 . . ? C56 C55 H55 115.8 . . ? C57 C56 C55 79.8(3) . . ? C57 C56 H56A 115.3 . . ? C55 C56 H56A 115.3 . . ? C57 C56 H56B 115.3 . . ? C55 C56 H56B 115.3 . . ? H56A C56 H56B 112.3 . . ? C58 C57 C59 112.8(5) . . ? C58 C57 C56 107.1(4) . . ? C59 C57 C56 90.0(4) . . ? C58 C57 H57 114.7 . . ? C59 C57 H57 114.7 . . ? C56 C57 H57 114.7 . . ? C57 C58 C52 111.8(4) . . ? C57 C58 H58A 109.3 . . ? C52 C58 H58A 109.3 . . ? C57 C58 H58B 109.3 . . ? C52 C58 H58B 109.3 . . ? H58A C58 H58B 107.9 . . ? C57 C59 C55 87.8(4) . . ? C57 C59 C60 118.8(4) . . ? C55 C59 C60 113.9(5) . . ? C57 C59 C61 112.2(5) . . ? C55 C59 C61 112.9(4) . . ? C60 C59 C61 109.8(4) . . ? C59 C60 H60A 109.5 . . ? C59 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C59 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C59 C61 H61A 109.5 . . ? C59 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C59 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? N4 C62 C63 121.5(5) . . ? N4 C62 C47 116.6(4) . . ? C63 C62 C47 121.6(5) . . ? C64 C63 C62 120.4(5) . . ? C64 C63 H63 119.8 . . ? C62 C63 H63 119.8 . . ? C63 C64 C65 118.8(5) . . ? C63 C64 C67 124.1(5) . . ? C65 C64 C67 117.1(5) . . ? C66 C65 C64 117.1(5) . . ? C66 C65 C70 125.5(5) . . ? C64 C65 C70 117.4(5) . . ? N4 C66 C65 125.2(5) . . ? N4 C66 H66 117.4 . . ? C65 C66 H66 117.4 . . ? C64 C67 C68 110.3(5) . . ? C64 C67 H67A 109.6 . . ? C68 C67 H67A 109.6 . . ? C64 C67 H67B 109.6 . . ? C68 C67 H67B 109.6 . . ? H67A C67 H67B 108.1 . . ? C67 C68 C71 111.6(4) . . ? C67 C68 C69 109.5(4) . . ? C71 C68 C69 88.3(4) . . ? C67 C68 H68 114.9 . . ? C71 C68 H68 114.9 . . ? C69 C68 H68 114.9 . . ? C70 C69 C68 83.7(4) . . ? C70 C69 H69A 114.7 . . ? C68 C69 H69A 114.7 . . ? C70 C69 H69B 114.7 . . ? C68 C69 H69B 114.7 . . ? H69A C69 H69B 111.8 . . ? C65 C70 C69 108.0(5) . . ? C65 C70 C71 109.9(4) . . ? C69 C70 C71 88.4(4) . . ? C65 C70 H70 115.8 . . ? C69 C70 H70 115.8 . . ? C71 C70 H70 115.8 . . ? C73 C71 C68 118.9(4) . . ? C73 C71 C72 104.6(4) . . ? C68 C71 C72 113.7(4) . . ? C73 C71 C70 120.4(5) . . ? C68 C71 C70 85.2(4) . . ? C72 C71 C70 113.8(4) . . ? C71 C72 H72A 109.5 . . ? C71 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C71 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C71 C73 H73A 109.5 . . ? C71 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C71 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? O2 Eu1 O4 89.17(13) . . ? O2 Eu1 O5 145.57(13) . . ? O4 Eu1 O5 91.20(12) . . ? O2 Eu1 O1 70.96(13) . . ? O4 Eu1 O1 93.08(13) . . ? O5 Eu1 O1 143.32(13) . . ? O2 Eu1 O6 75.43(12) . . ? O4 Eu1 O6 74.08(12) . . ? O5 Eu1 O6 71.61(12) . . ? O1 Eu1 O6 144.14(13) . . ? O2 Eu1 O3 138.00(13) . . ? O4 Eu1 O3 70.66(12) . . ? O5 Eu1 O3 73.46(13) . . ? O1 Eu1 O3 73.73(13) . . ? O6 Eu1 O3 128.96(11) . . ? O2 Eu1 N1 114.53(12) . . ? O4 Eu1 N1 147.00(11) . . ? O5 Eu1 N1 81.79(13) . . ? O1 Eu1 N1 74.99(13) . . ? O6 Eu1 N1 132.09(12) . . ? O3 Eu1 N1 76.44(12) . . ? O2 Eu1 N2 80.65(13) . . ? O4 Eu1 N2 150.26(13) . . ? O5 Eu1 N2 82.17(13) . . ? O1 Eu1 N2 109.50(13) . . ? O6 Eu1 N2 76.32(13) . . ? O3 Eu1 N2 133.27(13) . . ? N1 Eu1 N2 60.81(12) . . ? C49 N1 C46 116.6(3) . . ? C49 N1 Eu1 123.2(2) . . ? C46 N1 Eu1 120.0(2) . . ? C50 N2 C54 117.8(4) . . ? C50 N2 Eu1 122.3(2) . . ? C54 N2 Eu1 119.6(3) . . ? C47 N3 C48 117.1(3) . . ? C62 N4 C66 116.9(5) . . ? C7 O1 Eu1 137.9(3) . . ? C9 O2 Eu1 138.6(2) . . ? C22 O3 Eu1 132.8(2) . . ? C24 O4 Eu1 132.1(2) . . ? C37 O5 Eu1 130.4(2) . . ? C39 O6 Eu1 130.9(3) . . ? H1WA O1W H1WC 109.5 . . ? H2WA O2W H2WC 112.7 . . ? H3WB O3W H3WC 109.5 . . ? H4WA O4W H4WB 109.5 . . ? H5WA O5W H5WB 109.5 . . ? 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 C6 C1 C2 C3 0.0(8) . . . . ? C1 C2 C3 C4 0.0(8) . . . . ? C2 C3 C4 C5 0.0(8) . . . . ? C3 C4 C5 C6 0.0(8) . . . . ? C4 C5 C6 C1 0.0(8) . . . . ? C4 C5 C6 C7 176.5(5) . . . . ? C2 C1 C6 C5 0.0(9) . . . . ? C2 C1 C6 C7 -176.6(5) . . . . ? C5 C6 C7 O1 160.9(5) . . . . ? C1 C6 C7 O1 -22.5(8) . . . . ? C5 C6 C7 C8 -22.3(8) . . . . ? C1 C6 C7 C8 154.2(5) . . . . ? O1 C7 C8 C9 5.3(8) . . . . ? C6 C7 C8 C9 -171.3(5) . . . . ? C7 C8 C9 O2 -4.2(8) . . . . ? C7 C8 C9 C10 174.2(5) . . . . ? O2 C9 C10 C11 -159.8(5) . . . . ? C8 C9 C10 C11 21.7(8) . . . . ? O2 C9 C10 C15 19.2(7) . . . . ? C8 C9 C10 C15 -159.3(5) . . . . ? C15 C10 C11 C12 0.0(8) . . . . ? C9 C10 C11 C12 178.9(5) . . . . ? C10 C11 C12 C13 0.0(8) . . . . ? C11 C12 C13 C14 0.0(8) . . . . ? C12 C13 C14 C15 0.0(9) . . . . ? C13 C14 C15 C10 0.0(9) . . . . ? C11 C10 C15 C14 0.0(8) . . . . ? C9 C10 C15 C14 -179.0(5) . . . . ? C21 C16 C17 C18 0.0(8) . . . . ? C16 C17 C18 C19 0.0(8) . . . . ? C17 C18 C19 C20 0.0(8) . . . . ? C18 C19 C20 C21 0.0(8) . . . . ? C19 C20 C21 C16 0.0(8) . . . . ? C19 C20 C21 C22 -176.1(5) . . . . ? C17 C16 C21 C20 0.0(8) . . . . ? C17 C16 C21 C22 176.2(5) . . . . ? C20 C21 C22 O3 149.8(5) . . . . ? C16 C21 C22 O3 -26.4(7) . . . . ? C20 C21 C22 C23 -29.5(8) . . . . ? C16 C21 C22 C23 154.3(5) . . . . ? O3 C22 C23 C24 6.7(8) . . . . ? C21 C22 C23 C24 -174.1(5) . . . . ? C22 C23 C24 O4 -3.0(9) . . . . ? C22 C23 C24 C25 178.0(5) . . . . ? O4 C24 C25 C26 166.6(5) . . . . ? C23 C24 C25 C26 -14.3(8) . . . . ? O4 C24 C25 C30 -15.4(7) . . . . ? C23 C24 C25 C30 163.7(5) . . . . ? C30 C25 C26 C27 0.0(8) . . . . ? C24 C25 C26 C27 177.9(5) . . . . ? C25 C26 C27 C28 0.0(9) . . . . ? C26 C27 C28 C29 0.0(9) . . . . ? C27 C28 C29 C30 0.0(9) . . . . ? C28 C29 C30 C25 0.0(8) . . . . ? C26 C25 C30 C29 0.0(8) . . . . ? C24 C25 C30 C29 -178.1(5) . . . . ? C36 C31 C32 C33 0.0(9) . . . . ? C31 C32 C33 C34 0.0(8) . . . . ? C32 C33 C34 C35 0.0(8) . . . . ? C33 C34 C35 C36 0.0(8) . . . . ? C34 C35 C36 C31 0.0(8) . . . . ? C34 C35 C36 C37 176.1(5) . . . . ? C32 C31 C36 C35 0.0(9) . . . . ? C32 C31 C36 C37 -176.1(5) . . . . ? C35 C36 C37 O5 152.8(5) . . . . ? C31 C36 C37 O5 -31.1(7) . . . . ? C35 C36 C37 C38 -30.6(8) . . . . ? C31 C36 C37 C38 145.5(6) . . . . ? O5 C37 C38 C39 -3.5(9) . . . . ? C36 C37 C38 C39 -179.7(5) . . . . ? C37 C38 C39 O6 1.6(9) . . . . ? C37 C38 C39 C40 179.4(5) . . . . ? O6 C39 C40 C41 -171.2(5) . . . . ? C38 C39 C40 C41 10.8(8) . . . . ? O6 C39 C40 C45 12.5(7) . . . . ? C38 C39 C40 C45 -165.5(5) . . . . ? C45 C40 C41 C42 0.0(8) . . . . ? C39 C40 C41 C42 -176.3(5) . . . . ? C40 C41 C42 C43 0.0(7) . . . . ? C41 C42 C43 C44 0.0(8) . . . . ? C42 C43 C44 C45 0.0(8) . . . . ? C43 C44 C45 C40 0.0(8) . . . . ? C41 C40 C45 C44 0.0(8) . . . . ? C39 C40 C45 C44 176.4(5) . . . . ? N1 C46 C47 N3 0.6(8) . . . . ? N1 C46 C47 C62 -179.0(4) . . . . ? N3 C48 C49 N1 1.2(8) . . . . ? N3 C48 C49 C50 -175.4(4) . . . . ? N1 C49 C50 N2 -2.2(6) . . . . ? C48 C49 C50 N2 174.6(5) . . . . ? N1 C49 C50 C51 177.8(4) . . . . ? C48 C49 C50 C51 -5.4(8) . . . . ? N2 C50 C51 C52 -4.8(6) . . . . ? C49 C50 C51 C52 175.2(4) . . . . ? C50 C51 C52 C53 1.3(8) . . . . ? C50 C51 C52 C58 -178.8(4) . . . . ? C51 C52 C53 C54 0.4(8) . . . . ? C58 C52 C53 C54 -179.4(5) . . . . ? C51 C52 C53 C55 178.0(5) . . . . ? C58 C52 C53 C55 -1.8(7) . . . . ? C52 C53 C54 N2 1.2(9) . . . . ? C55 C53 C54 N2 -176.1(5) . . . . ? C52 C53 C55 C59 45.7(6) . . . . ? C54 C53 C55 C59 -137.0(6) . . . . ? C52 C53 C55 C56 -48.7(6) . . . . ? C54 C53 C55 C56 128.6(6) . . . . ? C53 C55 C56 C57 85.2(4) . . . . ? C59 C55 C56 C57 -27.0(4) . . . . ? C55 C56 C57 C58 -86.6(4) . . . . ? C55 C56 C57 C59 27.3(4) . . . . ? C59 C57 C58 C52 -47.1(6) . . . . ? C56 C57 C58 C52 50.3(5) . . . . ? C53 C52 C58 C57 1.9(7) . . . . ? C51 C52 C58 C57 -177.9(5) . . . . ? C58 C57 C59 C55 79.3(5) . . . . ? C56 C57 C59 C55 -29.4(4) . . . . ? C58 C57 C59 C60 -36.9(6) . . . . ? C56 C57 C59 C60 -145.6(5) . . . . ? C58 C57 C59 C61 -166.9(4) . . . . ? C56 C57 C59 C61 84.5(5) . . . . ? C53 C55 C59 C57 -77.8(5) . . . . ? C56 C55 C59 C57 28.8(4) . . . . ? C53 C55 C59 C60 42.9(6) . . . . ? C56 C55 C59 C60 149.5(4) . . . . ? C53 C55 C59 C61 168.9(5) . . . . ? C56 C55 C59 C61 -84.5(5) . . . . ? N3 C47 C62 N4 -155.9(4) . . . . ? C46 C47 C62 N4 23.7(6) . . . . ? N3 C47 C62 C63 29.6(6) . . . . ? C46 C47 C62 C63 -150.8(4) . . . . ? N4 C62 C63 C64 2.4(8) . . . . ? C47 C62 C63 C64 176.6(4) . . . . ? C62 C63 C64 C65 1.3(8) . . . . ? C62 C63 C64 C67 -177.0(5) . . . . ? C63 C64 C65 C66 -2.5(7) . . . . ? C67 C64 C65 C66 175.9(5) . . . . ? C63 C64 C65 C70 179.8(5) . . . . ? C67 C64 C65 C70 -1.8(7) . . . . ? C64 C65 C66 N4 0.3(8) . . . . ? C70 C65 C66 N4 177.8(5) . . . . ? C63 C64 C67 C68 -179.8(5) . . . . ? C65 C64 C67 C68 1.9(6) . . . . ? C64 C67 C68 C71 -49.3(6) . . . . ? C64 C67 C68 C69 46.7(5) . . . . ? C67 C68 C69 C70 -83.8(4) . . . . ? C71 C68 C69 C70 28.4(4) . . . . ? C66 C65 C70 C69 134.6(5) . . . . ? C64 C65 C70 C69 -47.9(6) . . . . ? C66 C65 C70 C71 -130.5(5) . . . . ? C64 C65 C70 C71 47.0(6) . . . . ? C68 C69 C70 C65 82.7(4) . . . . ? C68 C69 C70 C71 -27.7(4) . . . . ? C67 C68 C71 C73 -40.0(7) . . . . ? C69 C68 C71 C73 -150.3(5) . . . . ? C67 C68 C71 C72 -163.9(4) . . . . ? C69 C68 C71 C72 85.8(4) . . . . ? C67 C68 C71 C70 82.2(5) . . . . ? C69 C68 C71 C70 -28.1(4) . . . . ? C65 C70 C71 C73 41.1(6) . . . . ? C69 C70 C71 C73 149.7(5) . . . . ? C65 C70 C71 C68 -79.8(5) . . . . ? C69 C70 C71 C68 28.8(4) . . . . ? C65 C70 C71 C72 166.4(5) . . . . ? C69 C70 C71 C72 -85.0(5) . . . . ? C48 C49 N1 C46 -1.7(6) . . . . ? C50 C49 N1 C46 175.1(4) . . . . ? C48 C49 N1 Eu1 172.9(4) . . . . ? C50 C49 N1 Eu1 -10.3(5) . . . . ? C47 C46 N1 C49 0.9(6) . . . . ? C47 C46 N1 Eu1 -173.9(4) . . . . ? O2 Eu1 N1 C49 74.5(3) . . . . ? O4 Eu1 N1 C49 -153.2(3) . . . . ? O5 Eu1 N1 C49 -73.8(3) . . . . ? O1 Eu1 N1 C49 134.9(3) . . . . ? O6 Eu1 N1 C49 -17.8(3) . . . . ? O3 Eu1 N1 C49 -148.6(3) . . . . ? N2 Eu1 N1 C49 11.8(3) . . . . ? O2 Eu1 N1 C46 -111.1(3) . . . . ? O4 Eu1 N1 C46 21.2(4) . . . . ? O5 Eu1 N1 C46 100.7(3) . . . . ? O1 Eu1 N1 C46 -50.7(3) . . . . ? O6 Eu1 N1 C46 156.6(3) . . . . ? O3 Eu1 N1 C46 25.8(3) . . . . ? N2 Eu1 N1 C46 -173.7(3) . . . . ? C51 C50 N2 C54 6.3(6) . . . . ? C49 C50 N2 C54 -173.7(4) . . . . ? C51 C50 N2 Eu1 -166.5(3) . . . . ? C49 C50 N2 Eu1 13.5(5) . . . . ? C53 C54 N2 C50 -4.5(8) . . . . ? C53 C54 N2 Eu1 168.5(4) . . . . ? O2 Eu1 N2 C50 -138.1(3) . . . . ? O4 Eu1 N2 C50 150.4(3) . . . . ? O5 Eu1 N2 C50 71.9(3) . . . . ? O1 Eu1 N2 C50 -72.2(3) . . . . ? O6 Eu1 N2 C50 144.8(3) . . . . ? O3 Eu1 N2 C50 13.5(4) . . . . ? N1 Eu1 N2 C50 -13.1(3) . . . . ? O2 Eu1 N2 C54 49.3(4) . . . . ? O4 Eu1 N2 C54 -22.2(6) . . . . ? O5 Eu1 N2 C54 -100.8(4) . . . . ? O1 Eu1 N2 C54 115.1(4) . . . . ? O6 Eu1 N2 C54 -27.9(4) . . . . ? O3 Eu1 N2 C54 -159.2(4) . . . . ? N1 Eu1 N2 C54 174.3(5) . . . . ? C46 C47 N3 C48 -1.2(6) . . . . ? C62 C47 N3 C48 178.4(4) . . . . ? C49 C48 N3 C47 0.3(7) . . . . ? C63 C62 N4 C66 -4.4(8) . . . . ? C47 C62 N4 C66 -178.9(4) . . . . ? C65 C66 N4 C62 3.2(8) . . . . ? C8 C7 O1 Eu1 8.4(7) . . . . ? C6 C7 O1 Eu1 -174.9(3) . . . . ? O2 Eu1 O1 C7 -14.1(4) . . . . ? O4 Eu1 O1 C7 74.0(4) . . . . ? O5 Eu1 O1 C7 170.1(4) . . . . ? O6 Eu1 O1 C7 7.2(5) . . . . ? O3 Eu1 O1 C7 142.8(4) . . . . ? N1 Eu1 O1 C7 -137.3(4) . . . . ? N2 Eu1 O1 C7 -86.4(4) . . . . ? C8 C9 O2 Eu1 -11.4(7) . . . . ? C10 C9 O2 Eu1 170.2(2) . . . . ? O4 Eu1 O2 C9 -77.9(4) . . . . ? O5 Eu1 O2 C9 -168.8(3) . . . . ? O1 Eu1 O2 C9 15.6(3) . . . . ? O6 Eu1 O2 C9 -151.7(4) . . . . ? O3 Eu1 O2 C9 -18.6(5) . . . . ? N1 Eu1 O2 C9 78.4(4) . . . . ? N2 Eu1 O2 C9 130.2(4) . . . . ? C23 C22 O3 Eu1 19.9(7) . . . . ? C21 C22 O3 Eu1 -159.3(3) . . . . ? O2 Eu1 O3 C22 -96.4(4) . . . . ? O4 Eu1 O3 C22 -30.7(3) . . . . ? O5 Eu1 O3 C22 66.6(3) . . . . ? O1 Eu1 O3 C22 -130.1(4) . . . . ? O6 Eu1 O3 C22 18.1(4) . . . . ? N1 Eu1 O3 C22 151.9(4) . . . . ? N2 Eu1 O3 C22 128.2(3) . . . . ? C23 C24 O4 Eu1 -27.9(7) . . . . ? C25 C24 O4 Eu1 151.1(3) . . . . ? O2 Eu1 O4 C24 176.8(3) . . . . ? O5 Eu1 O4 C24 -37.7(3) . . . . ? O1 Eu1 O4 C24 105.9(3) . . . . ? O6 Eu1 O4 C24 -108.2(3) . . . . ? O3 Eu1 O4 C24 34.3(3) . . . . ? N1 Eu1 O4 C24 39.0(4) . . . . ? N2 Eu1 O4 C24 -113.9(3) . . . . ? C38 C37 O5 Eu1 -23.0(7) . . . . ? C36 C37 O5 Eu1 153.4(3) . . . . ? O2 Eu1 O5 C37 48.9(4) . . . . ? O4 Eu1 O5 C37 -41.4(3) . . . . ? O1 Eu1 O5 C37 -138.2(3) . . . . ? O6 Eu1 O5 C37 31.4(3) . . . . ? O3 Eu1 O5 C37 -110.8(3) . . . . ? N1 Eu1 O5 C37 171.0(3) . . . . ? N2 Eu1 O5 C37 109.5(3) . . . . ? C38 C39 O6 Eu1 27.0(7) . . . . ? C40 C39 O6 Eu1 -151.0(3) . . . . ? O2 Eu1 O6 C39 156.4(3) . . . . ? O4 Eu1 O6 C39 63.0(3) . . . . ? O5 Eu1 O6 C39 -33.7(3) . . . . ? O1 Eu1 O6 C39 135.6(3) . . . . ? O3 Eu1 O6 C39 15.4(4) . . . . ? N1 Eu1 O6 C39 -93.5(3) . . . . ? N2 Eu1 O6 C39 -119.9(3) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.764 _refine_diff_density_min -0.996 _refine_diff_density_rms 0.076 data_S-2 _database_code_depnum_ccdc_archive 'CCDC 859929' #TrackingRef 'S-2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C118 H96 Eu2 N4 O12, H2 O' _chemical_formula_sum 'C118 H98 Eu2 N4 O13' _chemical_formula_weight 2083.92 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P2(1) ' _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 14.1024(9) _cell_length_b 20.3261(9) _cell_length_c 19.1030(5) _cell_angle_alpha 90.00 _cell_angle_beta 105.540(3) _cell_angle_gamma 90.00 _cell_volume 5275.6(4) _cell_formula_units_Z 2 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 4693 _cell_measurement_theta_min 2.17 _cell_measurement_theta_max 22.95 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.312 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2128 _exptl_absorpt_coefficient_mu 1.240 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7227 _exptl_absorpt_correction_T_max 0.7720 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Aepex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23733 _diffrn_reflns_av_R_equivalents 0.0286 _diffrn_reflns_av_sigmaI/netI 0.0449 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.99 _diffrn_reflns_theta_max 26.00 _reflns_number_total 17869 _reflns_number_gt 16060 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.08P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.034(9) _chemical_absolute_configuration unk _refine_ls_number_reflns 17869 _refine_ls_number_parameters 1169 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0520 _refine_ls_R_factor_gt 0.0466 _refine_ls_wR_factor_ref 0.1221 _refine_ls_wR_factor_gt 0.1205 _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_restrained_S_all 1.066 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.7283(3) 1.10232(18) 0.7120(2) 0.0449(16) Uani 1 1 d G . . H1 H 0.6867 1.0811 0.7352 0.054 Uiso 1 1 calc R . . C2 C 0.6987(2) 1.1606(2) 0.6745(3) 0.0449(15) Uani 1 1 d G . . H2 H 0.6373 1.1785 0.6726 0.054 Uiso 1 1 calc R . . C3 C 0.7608(3) 1.19232(17) 0.6398(2) 0.0458(17) Uani 1 1 d G . . H3 H 0.7410 1.2313 0.6147 0.055 Uiso 1 1 calc R . . C4 C 0.8525(3) 1.1657(2) 0.6426(2) 0.0436(15) Uani 1 1 d G . . H4 H 0.8941 1.1869 0.6194 0.052 Uiso 1 1 calc R . . C5 C 0.8821(2) 1.1074(2) 0.6801(2) 0.0387(14) Uani 1 1 d G . . H5 H 0.9435 1.0895 0.6820 0.046 Uiso 1 1 calc R . . C6 C 0.8200(3) 1.07569(16) 0.7148(2) 0.0382(14) Uani 1 1 d G . . C7 C 0.8474(5) 1.0110(3) 0.7544(3) 0.0418(15) Uani 1 1 d . . . C8 C 0.9257(5) 0.9731(3) 0.7349(3) 0.0381(14) Uani 1 1 d . . . H8 H 0.9630 0.9927 0.7072 0.046 Uiso 1 1 calc R . . C9 C 0.9458(4) 0.9032(3) 0.7595(3) 0.0332(13) Uani 1 1 d . . . C10 C 1.0288(3) 0.86744(17) 0.7392(2) 0.0386(14) Uani 1 1 d G . . C11 C 1.1063(3) 0.89837(14) 0.7203(2) 0.0436(16) Uani 1 1 d G . . H11 H 1.1080 0.9440 0.7175 0.052 Uiso 1 1 calc R . . C12 C 1.1813(2) 0.8611(2) 0.7055(2) 0.0405(14) Uani 1 1 d G . . H12 H 1.2332 0.8818 0.6929 0.049 Uiso 1 1 calc R . . C13 C 1.1787(3) 0.79285(19) 0.7097(2) 0.0511(18) Uani 1 1 d G . . H13 H 1.2289 0.7679 0.6998 0.061 Uiso 1 1 calc R . . C14 C 1.1012(3) 0.76192(14) 0.7285(2) 0.0405(14) Uani 1 1 d G . . H14 H 1.0995 0.7163 0.7313 0.049 Uiso 1 1 calc R . . C15 C 1.0262(3) 0.79922(17) 0.7433(2) 0.0363(13) Uani 1 1 d G . . H15 H 0.9744 0.7785 0.7559 0.044 Uiso 1 1 calc R . . C16 C 0.8065(5) 1.0673(4) 1.0116(4) 0.0455(17) Uani 1 1 d . . . H16 H 0.7582 1.0638 0.9677 0.055 Uiso 1 1 calc R . . C17 C 0.8357(5) 1.1300(4) 1.0417(3) 0.0436(15) Uani 1 1 d . . . H17 H 0.8072 1.1677 1.0172 0.052 Uiso 1 1 calc R . . C18 C 0.9067(5) 1.1355(3) 1.1074(3) 0.0401(15) Uani 1 1 d . . . H18 H 0.9261 1.1769 1.1267 0.048 Uiso 1 1 calc R . . C19 C 0.9489(6) 1.0796(4) 1.1447(4) 0.0445(16) Uani 1 1 d . . . H19 H 0.9964 1.0838 1.1889 0.053 Uiso 1 1 calc R . . C20 C 0.9200(5) 1.0161(3) 1.1159(3) 0.0384(14) Uani 1 1 d . . . H20 H 0.9470 0.9787 1.1418 0.046 Uiso 1 1 calc R . . C21 C 0.8504(4) 1.0098(3) 1.0480(3) 0.0369(14) Uani 1 1 d . . . C22 C 0.8280(5) 0.9440(3) 1.0092(3) 0.0340(13) Uani 1 1 d . . . C23 C 0.8646(4) 0.8869(4) 1.0406(3) 0.0388(13) Uani 1 1 d . . . H23 H 0.8901 0.8867 1.0909 0.047 Uiso 1 1 calc R . . C24 C 0.8675(5) 0.8260(3) 1.0029(3) 0.0390(14) Uani 1 1 d . . . C25 C 0.9043(3) 0.76314(16) 1.0435(2) 0.0404(14) Uani 1 1 d G . . C26 C 0.8991(4) 0.75512(17) 1.1146(2) 0.0515(18) Uani 1 1 d G . . H26 H 0.8755 0.7891 1.1379 0.062 Uiso 1 1 calc R . . C27 C 0.9291(4) 0.69631(19) 1.15095(17) 0.0408(15) Uani 1 1 d G . . H27 H 0.9256 0.6909 1.1985 0.049 Uiso 1 1 calc R . . C28 C 0.9643(3) 0.64551(15) 1.1161(2) 0.0418(15) Uani 1 1 d G . . H28 H 0.9843 0.6062 1.1404 0.050 Uiso 1 1 calc R . . C29 C 0.9695(3) 0.65352(17) 1.0450(2) 0.0416(15) Uani 1 1 d G . . H29 H 0.9931 0.6195 1.0217 0.050 Uiso 1 1 calc R . . C30 C 0.9395(3) 0.7123(2) 1.00868(17) 0.0434(15) Uani 1 1 d G . . H30 H 0.9430 0.7177 0.9611 0.052 Uiso 1 1 calc R . . C31 C 0.4945(6) 1.0570(3) 0.8144(4) 0.0428(15) Uani 1 1 d . . . H31 H 0.5622 1.0582 0.8207 0.051 Uiso 1 1 calc R . . C32 C 0.4430(5) 1.1155(3) 0.8052(3) 0.0352(13) Uani 1 1 d . . . H32 H 0.4757 1.1554 0.8069 0.042 Uiso 1 1 calc R . . C33 C 0.3367(5) 1.1136(4) 0.7927(4) 0.0425(15) Uani 1 1 d . . . H33 H 0.2995 1.1520 0.7851 0.051 Uiso 1 1 calc R . . C34 C 0.2915(6) 1.0508(3) 0.7923(4) 0.0421(15) Uani 1 1 d . . . H34 H 0.2236 1.0483 0.7841 0.050 Uiso 1 1 calc R . . C35 C 0.3466(5) 0.9935(3) 0.8040(4) 0.0396(15) Uani 1 1 d . . . H35 H 0.3154 0.9533 0.8048 0.048 Uiso 1 1 calc R . . C36 C 0.4483(5) 0.9954(3) 0.8146(4) 0.0418(15) Uani 1 1 d . . . C37 C 0.5152(5) 0.9387(3) 0.8262(3) 0.0351(13) Uani 1 1 d . . . C38 C 0.4839(4) 0.8849(3) 0.8534(3) 0.0357(12) Uani 1 1 d . . . H38 H 0.4225 0.8854 0.8628 0.043 Uiso 1 1 calc R . . C39 C 0.5455(5) 0.8235(4) 0.8693(3) 0.0436(15) Uani 1 1 d . . . C40 C 0.5129(3) 0.76722(17) 0.9093(3) 0.0468(16) Uani 1 1 d G . . C41 C 0.4309(3) 0.77579(16) 0.9357(3) 0.0515(18) Uani 1 1 d G . . H41 H 0.4058 0.8178 0.9383 0.062 Uiso 1 1 calc R . . C42 C 0.3866(3) 0.72166(19) 0.9583(3) 0.0525(19) Uani 1 1 d G . . H42 H 0.3318 0.7274 0.9759 0.063 Uiso 1 1 calc R . . C43 C 0.4242(3) 0.65895(16) 0.9545(2) 0.0461(16) Uani 1 1 d G . . H43 H 0.3945 0.6227 0.9696 0.055 Uiso 1 1 calc R . . C44 C 0.5062(3) 0.65037(16) 0.9281(3) 0.0414(15) Uani 1 1 d G . . H44 H 0.5313 0.6084 0.9255 0.050 Uiso 1 1 calc R . . C45 C 0.5505(3) 0.7045(2) 0.9055(3) 0.0504(18) Uani 1 1 d G . . H45 H 0.6054 0.6988 0.8879 0.061 Uiso 1 1 calc R . . C46 C 1.0152(5) 0.3486(3) 0.6618(4) 0.0414(15) Uani 1 1 d . . . H46 H 0.9472 0.3468 0.6534 0.050 Uiso 1 1 calc R . . C47 C 1.0704(5) 0.2900(4) 0.6688(4) 0.0433(16) Uani 1 1 d . . . H47 H 1.0387 0.2495 0.6632 0.052 Uiso 1 1 calc R . . C48 C 1.1703(6) 0.2930(4) 0.6837(4) 0.0501(18) Uani 1 1 d . . . H48 H 1.2062 0.2541 0.6898 0.060 Uiso 1 1 calc R . . C49 C 1.2188(6) 0.3514(3) 0.6899(4) 0.0437(16) Uani 1 1 d . . . H49 H 1.2870 0.3522 0.6995 0.052 Uiso 1 1 calc R . . C50 C 1.1646(5) 0.4114(4) 0.6817(3) 0.0412(15) Uani 1 1 d . . . H50 H 1.1978 0.4513 0.6857 0.049 Uiso 1 1 calc R . . C51 C 1.0642(5) 0.4109(3) 0.6679(4) 0.0412(15) Uani 1 1 d . . . C52 C 0.9974(5) 0.4705(3) 0.6560(4) 0.0403(14) Uani 1 1 d . . . C53 C 1.0244(4) 0.5282(3) 0.6275(3) 0.0323(12) Uani 1 1 d . . . H53 H 1.0848 0.5281 0.6166 0.039 Uiso 1 1 calc R . . C54 C 0.9658(5) 0.5906(3) 0.6125(4) 0.0384(14) Uani 1 1 d . . . C55 C 1.0158(3) 0.64712(16) 0.5849(2) 0.0403(15) Uani 1 1 d G . . C56 C 1.1061(3) 0.64990(16) 0.5687(2) 0.0374(14) Uani 1 1 d G . . H56 H 1.1498 0.6148 0.5808 0.045 Uiso 1 1 calc R . . C57 C 1.1312(2) 0.7051(2) 0.5346(2) 0.0369(14) Uani 1 1 d G . . H57 H 1.1916 0.7070 0.5238 0.044 Uiso 1 1 calc R . . C58 C 1.0659(3) 0.75751(17) 0.5166(2) 0.0408(15) Uani 1 1 d G . . H58 H 1.0826 0.7944 0.4937 0.049 Uiso 1 1 calc R . . C59 C 0.9755(3) 0.75473(17) 0.5327(2) 0.0329(13) Uani 1 1 d G . . H59 H 0.9318 0.7898 0.5207 0.039 Uiso 1 1 calc R . . C60 C 0.9505(2) 0.6995(2) 0.5669(2) 0.0473(17) Uani 1 1 d G . . H60 H 0.8900 0.6977 0.5776 0.057 Uiso 1 1 calc R . . C61 C 0.6749(6) 0.3413(3) 0.4810(4) 0.0426(16) Uani 1 1 d . . . H61 H 0.7094 0.3433 0.5298 0.051 Uiso 1 1 calc R . . C62 C 0.6451(5) 0.2799(4) 0.4482(5) 0.0500(18) Uani 1 1 d . . . H62 H 0.6586 0.2416 0.4758 0.060 Uiso 1 1 calc R . . C63 C 0.5948(5) 0.2761(3) 0.3738(4) 0.0383(15) Uani 1 1 d . . . H63 H 0.5779 0.2354 0.3516 0.046 Uiso 1 1 calc R . . C64 C 0.5709(5) 0.3340(3) 0.3339(3) 0.0402(15) Uani 1 1 d . . . H64 H 0.5350 0.3320 0.2854 0.048 Uiso 1 1 calc R . . C65 C 0.5998(5) 0.3942(4) 0.3657(3) 0.0420(15) Uani 1 1 d . . . H65 H 0.5843 0.4319 0.3374 0.050 Uiso 1 1 calc R . . C66 C 0.6524(5) 0.4007(3) 0.4397(3) 0.0380(14) Uani 1 1 d . . . C67 C 0.6719(5) 0.4675(4) 0.4741(4) 0.0371(15) Uani 1 1 d . . . C68 C 0.6316(5) 0.5284(4) 0.4414(3) 0.0411(13) Uani 1 1 d . . . H68 H 0.5947 0.5280 0.3931 0.049 Uiso 1 1 calc R . . C69 C 0.6450(5) 0.5883(3) 0.4784(4) 0.0413(16) Uani 1 1 d . . . C70 C 0.6066(3) 0.65097(16) 0.4392(2) 0.0341(13) Uani 1 1 d G . . C71 C 0.6143(3) 0.65820(16) 0.3685(2) 0.0385(15) Uani 1 1 d G . . H71 H 0.6394 0.6241 0.3464 0.046 Uiso 1 1 calc R . . C72 C 0.5845(4) 0.71643(19) 0.33094(18) 0.0439(17) Uani 1 1 d G . . H72 H 0.5896 0.7213 0.2837 0.053 Uiso 1 1 calc R . . C73 C 0.5469(3) 0.76743(16) 0.3640(2) 0.0420(16) Uani 1 1 d G . . H73 H 0.5270 0.8064 0.3388 0.050 Uiso 1 1 calc R . . C74 C 0.5392(3) 0.76021(16) 0.4346(2) 0.0408(15) Uani 1 1 d G . . H74 H 0.5141 0.7943 0.4567 0.049 Uiso 1 1 calc R . . C75 C 0.5691(3) 0.70198(19) 0.47219(16) 0.0363(14) Uani 1 1 d G . . H75 H 0.5639 0.6972 0.5195 0.044 Uiso 1 1 calc R . . C76 C 0.7874(3) 0.3190(2) 0.7620(2) 0.0447(17) Uani 1 1 d G . . H76 H 0.8220 0.3435 0.7359 0.054 Uiso 1 1 calc R . . C77 C 0.8292(2) 0.2626(2) 0.7988(2) 0.0417(15) Uani 1 1 d G . . H77 H 0.8918 0.2494 0.7974 0.050 Uiso 1 1 calc R . . C78 C 0.7775(3) 0.22596(18) 0.8378(2) 0.0480(18) Uani 1 1 d G . . H78 H 0.8055 0.1883 0.8625 0.058 Uiso 1 1 calc R . . C79 C 0.6840(3) 0.2456(2) 0.8400(2) 0.0386(14) Uani 1 1 d G . . H79 H 0.6494 0.2211 0.8661 0.046 Uiso 1 1 calc R . . C80 C 0.6421(2) 0.3020(2) 0.8032(2) 0.0422(16) Uani 1 1 d G . . H80 H 0.5795 0.3152 0.8046 0.051 Uiso 1 1 calc R . . C81 C 0.6938(3) 0.33864(18) 0.7642(2) 0.0413(15) Uani 1 1 d G . . C82 C 0.6667(5) 0.4046(3) 0.7275(4) 0.0381(15) Uani 1 1 d . . . C83 C 0.5909(5) 0.4441(3) 0.7527(3) 0.0340(13) Uani 1 1 d . . . H83 H 0.5560 0.4252 0.7825 0.041 Uiso 1 1 calc R . . C84 C 0.5739(5) 0.5122(3) 0.7294(3) 0.0345(14) Uani 1 1 d . . . C85 C 0.4900(3) 0.54768(19) 0.7474(2) 0.0404(15) Uani 1 1 d G . . C86 C 0.4122(3) 0.51686(16) 0.7661(2) 0.0388(14) Uani 1 1 d G . . H86 H 0.4100 0.4712 0.7683 0.047 Uiso 1 1 calc R . . C87 C 0.3378(3) 0.5543(2) 0.7814(2) 0.0477(17) Uani 1 1 d G . . H87 H 0.2857 0.5337 0.7939 0.057 Uiso 1 1 calc R . . C88 C 0.3411(3) 0.6225(2) 0.7781(2) 0.0408(15) Uani 1 1 d G . . H88 H 0.2913 0.6476 0.7884 0.049 Uiso 1 1 calc R . . C89 C 0.4188(3) 0.65336(16) 0.7594(2) 0.053(2) Uani 1 1 d G . . H89 H 0.4210 0.6990 0.7572 0.064 Uiso 1 1 calc R . . C90 C 0.4933(3) 0.61593(19) 0.7440(2) 0.0471(17) Uani 1 1 d G . . H90 H 0.5453 0.6365 0.7315 0.057 Uiso 1 1 calc R . . C91 C 0.6698(5) 0.9402(3) 0.6485(3) 0.0315(14) Uani 1 1 d . . . H91 H 0.6490 0.9770 0.6691 0.038 Uiso 1 1 calc R . . C92 C 0.6797(5) 0.9439(3) 0.5759(3) 0.0347(14) Uani 1 1 d . . . C93 C 0.7085(4) 0.8866(4) 0.5451(3) 0.0334(12) Uani 1 1 d . . . C94 C 0.7282(5) 0.8262(4) 0.5847(3) 0.0370(15) Uani 1 1 d . . . H94 H 0.7462 0.7888 0.5633 0.044 Uiso 1 1 calc R . . C95 C 0.7196(5) 0.8239(3) 0.6586(3) 0.0307(13) Uani 1 1 d . . . C96 C 0.7400(5) 0.7628(4) 0.6983(3) 0.0376(15) Uani 1 1 d . . . C97 C 0.7444(5) 0.7019(3) 0.6659(3) 0.0344(13) Uani 1 1 d . . . H97 H 0.7375 0.6989 0.6162 0.041 Uiso 1 1 calc R . . C98 C 0.7675(5) 0.7124(3) 0.8171(3) 0.0322(13) Uani 1 1 d . . . H98 H 0.7765 0.7157 0.8671 0.039 Uiso 1 1 calc R . . C99 C 0.7714(5) 0.6491(3) 0.7837(3) 0.0377(14) Uani 1 1 d . . . C100 C 0.7913(5) 0.5911(3) 0.8273(4) 0.0355(14) Uani 1 1 d . . . C101 C 0.7823(6) 0.5872(3) 0.8989(4) 0.0374(15) Uani 1 1 d . . . H101 H 0.7620 0.6239 0.9202 0.045 Uiso 1 1 calc R . . C102 C 0.8038(5) 0.5284(4) 0.9383(3) 0.0398(14) Uani 1 1 d . . . C103 C 0.8320(6) 0.4735(3) 0.9048(4) 0.0433(17) Uani 1 1 d . . . C104 C 0.8407(5) 0.4746(4) 0.8324(3) 0.0358(15) Uani 1 1 d . . . H104 H 0.8590 0.4373 0.8110 0.043 Uiso 1 1 calc R . . C105 C 0.8229(4) 0.5308(4) 1.0212(3) 0.0435(14) Uani 1 1 d . . . H10A H 0.8669 0.5670 1.0410 0.052 Uiso 1 1 calc R . . H10B H 0.7616 0.5375 1.0341 0.052 Uiso 1 1 calc R . . C106 C 0.8694(6) 0.4656(3) 1.0518(4) 0.0438(16) Uani 1 1 d . . . H106 H 0.8892 0.4626 1.1049 0.053 Uiso 1 1 calc R . . C107 C 0.9513(6) 0.4456(4) 1.0135(5) 0.056(2) Uani 1 1 d . . . H10C H 0.9820 0.4827 0.9963 0.068 Uiso 1 1 calc R . . H10D H 1.0002 0.4155 1.0416 0.068 Uiso 1 1 calc R . . C108 C 0.8729(5) 0.4133(4) 0.9565(4) 0.0467(17) Uani 1 1 d . . . H108 H 0.8899 0.3731 0.9344 0.056 Uiso 1 1 calc R . . C109 C 0.8080(5) 0.4064(4) 1.0120(4) 0.0493(18) Uani 1 1 d . . . C110 C 0.6960(5) 0.4090(4) 0.9818(4) 0.0439(16) Uani 1 1 d . . . H11A H 0.6730 0.3685 0.9572 0.066 Uiso 1 1 calc R . . H11B H 0.6785 0.4450 0.9482 0.066 Uiso 1 1 calc R . . H11C H 0.6662 0.4152 1.0210 0.066 Uiso 1 1 calc R . . C111 C 0.8402(7) 0.3427(4) 1.0552(4) 0.0501(19) Uani 1 1 d . . . H11D H 0.8303 0.3060 1.0224 0.075 Uiso 1 1 calc R . . H11E H 0.8019 0.3366 1.0893 0.075 Uiso 1 1 calc R . . H11F H 0.9087 0.3456 1.0809 0.075 Uiso 1 1 calc R . . C112 C 0.7576(6) 0.8993(4) 0.4850(3) 0.0468(18) Uani 1 1 d . . . H11G H 0.8250 0.8838 0.5009 0.056 Uiso 1 1 calc R . . H11H H 0.7241 0.8734 0.4429 0.056 Uiso 1 1 calc R . . C113 C 0.7583(5) 0.9685(3) 0.4628(4) 0.0439(17) Uani 1 1 d . . . H11Q H 0.7891 0.9783 0.4236 0.053 Uiso 1 1 calc R . . C114 C 0.7989(5) 1.0098(3) 0.5389(4) 0.0401(16) Uani 1 1 d . . . H11I H 0.8437 0.9856 0.5778 0.048 Uiso 1 1 calc R . . H11J H 0.8234 1.0535 0.5332 0.048 Uiso 1 1 calc R . . C115 C 0.6892(5) 1.0071(3) 0.5400(4) 0.0381(15) Uani 1 1 d . . . H11R H 0.6640 1.0461 0.5593 0.046 Uiso 1 1 calc R . . C116 C 0.6533(5) 0.9973(4) 0.4548(4) 0.0492(18) Uani 1 1 d . . . C117 C 0.5599(6) 0.9585(3) 0.4252(5) 0.0503(18) Uani 1 1 d . . . H11K H 0.5246 0.9553 0.4616 0.075 Uiso 1 1 calc R . . H11L H 0.5760 0.9151 0.4121 0.075 Uiso 1 1 calc R . . H11M H 0.5196 0.9803 0.3831 0.075 Uiso 1 1 calc R . . C118 C 0.6492(5) 1.0667(4) 0.4185(4) 0.0450(17) Uani 1 1 d . . . H11N H 0.5819 1.0797 0.3991 0.067 Uiso 1 1 calc R . . H11O H 0.6810 1.0647 0.3799 0.067 Uiso 1 1 calc R . . H11P H 0.6824 1.0982 0.4541 0.067 Uiso 1 1 calc R . . Eu1 Eu 0.75175(2) 0.88751(5) 0.834368(15) 0.03246(8) Uani 1 1 d . . . Eu2 Eu 0.75898(2) 0.52763(5) 0.648214(16) 0.03528(8) Uani 1 1 d . . . N1 N 0.6914(4) 0.8803(3) 0.6903(3) 0.0367(11) Uani 1 1 d . . . N2 N 0.7500(4) 0.7684(3) 0.7736(3) 0.0353(12) Uani 1 1 d . . . N3 N 0.7595(4) 0.6445(3) 0.7097(3) 0.0324(11) Uani 1 1 d . . . N4 N 0.8206(3) 0.5343(3) 0.7944(2) 0.0295(11) Uani 1 1 d . . . O1 O 0.7933(4) 0.9883(2) 0.7941(2) 0.0381(11) Uani 1 1 d . . . O2 O 0.8984(3) 0.8766(2) 0.7988(2) 0.0348(10) Uani 1 1 d . . . O3 O 0.7736(3) 0.9487(2) 0.9439(2) 0.0363(10) Uani 1 1 d . . . O4 O 0.8377(3) 0.8235(2) 0.9328(2) 0.0365(10) Uani 1 1 d . . . O5 O 0.5984(3) 0.9452(2) 0.8121(2) 0.0392(10) Uani 1 1 d . . . O6 O 0.6304(3) 0.8196(2) 0.8598(2) 0.0365(10) Uani 1 1 d . . . O7 O 0.9113(3) 0.4658(2) 0.6712(2) 0.0301(9) Uani 1 1 d . . . O8 O 0.8765(3) 0.5973(2) 0.6212(2) 0.0328(9) Uani 1 1 d . . . O9 O 0.7245(3) 0.4671(2) 0.5424(2) 0.0350(10) Uani 1 1 d . . . O10 O 0.6753(3) 0.5945(2) 0.5492(3) 0.0379(10) Uani 1 1 d . . . O11 O 0.7181(4) 0.4255(2) 0.6872(3) 0.0391(11) Uani 1 1 d . . . O12 O 0.6215(3) 0.5419(2) 0.6880(2) 0.0349(10) Uani 1 1 d . . . O1W O 0.0923(9) 0.0308(8) 0.5780(8) 0.036(3) Uani 0.30 1 d P . . H1X H 0.1205 0.0077 0.6153 0.043 Uiso 0.30 1 d PR . . H1Y H 0.1026 0.0133 0.5393 0.043 Uiso 0.30 1 d PR . . O2W O 0.3931(12) 0.3601(7) 0.9233(8) 0.038(3) Uani 0.30 1 d P . . H2X H 0.3568 0.3946 0.9174 0.046 Uiso 0.30 1 d PR . . H2Y H 0.4494 0.3700 0.9166 0.046 Uiso 0.30 1 d PR . . O3W O 0.337(2) 0.2047(10) 0.9218(11) 0.045(6) Uani 0.20 1 d P . . H3X H 0.3096 0.1721 0.9373 0.054 Uiso 0.20 1 d PR . . H3Y H 0.3008 0.2390 0.9184 0.054 Uiso 0.20 1 d PR . . O4W O 0.5247(19) 0.0076(11) 1.0077(13) 0.049(6) Uani 0.20 1 d P . . H4X H 0.5418 0.0077 0.9673 0.058 Uiso 0.20 1 d PR . . H4Y H 0.4624 0.0028 0.9992 0.058 Uiso 0.20 1 d PR . . 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 C1 0.058(4) 0.023(3) 0.065(4) -0.001(3) 0.036(4) -0.004(3) C2 0.039(3) 0.044(4) 0.047(4) -0.005(3) 0.003(3) -0.004(3) C3 0.063(5) 0.032(3) 0.043(3) 0.020(3) 0.015(3) 0.017(3) C4 0.049(4) 0.054(4) 0.027(3) 0.009(3) 0.008(3) 0.019(3) C5 0.021(3) 0.046(4) 0.047(3) 0.007(3) 0.006(3) 0.003(3) C6 0.055(4) 0.034(3) 0.033(3) -0.002(2) 0.024(3) -0.004(3) C7 0.052(4) 0.036(4) 0.032(3) 0.009(2) 0.002(3) 0.002(3) C8 0.041(3) 0.040(3) 0.030(3) 0.009(2) 0.004(3) 0.008(3) C9 0.034(3) 0.048(4) 0.019(2) -0.006(2) 0.009(2) -0.015(3) C10 0.054(4) 0.040(3) 0.023(3) 0.000(2) 0.013(3) -0.006(3) C11 0.037(3) 0.062(4) 0.037(3) -0.002(3) 0.019(3) -0.013(3) C12 0.033(3) 0.043(3) 0.039(3) 0.008(3) -0.002(3) -0.002(3) C13 0.042(4) 0.062(5) 0.041(4) -0.001(3) -0.004(3) 0.004(4) C14 0.043(4) 0.031(3) 0.046(4) 0.004(3) 0.010(3) 0.011(3) C15 0.029(3) 0.043(3) 0.038(3) 0.015(3) 0.009(2) 0.007(3) C16 0.039(4) 0.050(4) 0.040(3) 0.020(3) -0.002(3) -0.012(3) C17 0.052(4) 0.048(4) 0.031(3) 0.010(3) 0.011(3) 0.000(3) C18 0.051(4) 0.035(3) 0.030(3) 0.002(2) 0.004(3) -0.016(3) C19 0.048(4) 0.045(4) 0.034(3) -0.006(3) 0.000(3) -0.004(3) C20 0.038(3) 0.033(3) 0.040(3) 0.001(3) 0.004(3) -0.003(3) C21 0.023(3) 0.040(4) 0.044(3) 0.004(3) 0.003(2) -0.004(2) C22 0.045(4) 0.038(3) 0.019(2) 0.009(2) 0.008(2) -0.005(3) C23 0.040(3) 0.041(3) 0.045(3) 0.005(3) 0.028(3) 0.009(3) C24 0.043(4) 0.045(4) 0.026(3) 0.000(3) 0.004(3) 0.002(3) C25 0.045(4) 0.046(4) 0.034(3) 0.005(3) 0.018(3) 0.009(3) C26 0.048(4) 0.051(4) 0.057(4) 0.019(3) 0.017(3) -0.004(4) C27 0.057(4) 0.040(3) 0.033(3) 0.012(3) 0.026(3) -0.004(3) C28 0.035(3) 0.033(3) 0.051(4) -0.002(3) -0.001(3) 0.011(3) C29 0.039(3) 0.030(3) 0.051(4) -0.019(3) 0.003(3) 0.009(3) C30 0.042(4) 0.048(4) 0.047(4) 0.019(3) 0.024(3) 0.004(3) C31 0.048(4) 0.039(4) 0.046(4) -0.008(3) 0.021(3) 0.004(3) C32 0.031(3) 0.039(3) 0.034(3) -0.001(2) 0.005(3) 0.010(3) C33 0.027(3) 0.040(4) 0.056(4) 0.003(3) 0.004(3) 0.008(3) C34 0.046(4) 0.031(3) 0.042(3) -0.002(3) -0.001(3) 0.016(3) C35 0.042(4) 0.035(3) 0.041(3) -0.016(3) 0.010(3) -0.004(3) C36 0.035(3) 0.035(3) 0.055(4) -0.009(3) 0.013(3) -0.006(3) C37 0.031(3) 0.032(3) 0.041(3) -0.002(3) 0.008(3) -0.003(3) C38 0.038(3) 0.042(3) 0.032(3) 0.005(3) 0.017(2) -0.009(3) C39 0.042(4) 0.057(4) 0.034(3) 0.006(3) 0.015(3) 0.007(3) C40 0.056(4) 0.053(4) 0.033(3) -0.002(3) 0.014(3) -0.002(4) C41 0.045(4) 0.056(4) 0.052(4) 0.015(3) 0.011(3) -0.025(4) C42 0.056(4) 0.039(4) 0.053(4) 0.009(3) -0.003(3) -0.018(3) C43 0.040(4) 0.061(4) 0.038(3) -0.013(3) 0.012(3) 0.001(3) C44 0.026(3) 0.039(4) 0.055(4) -0.011(3) 0.003(3) 0.004(3) C45 0.049(4) 0.039(4) 0.058(4) 0.002(3) 0.005(3) -0.018(3) C46 0.043(4) 0.033(3) 0.044(3) 0.009(3) 0.005(3) 0.017(3) C47 0.035(3) 0.045(4) 0.055(4) 0.008(3) 0.021(3) 0.012(3) C48 0.046(4) 0.055(5) 0.048(4) 0.011(3) 0.010(3) -0.011(4) C49 0.056(4) 0.029(3) 0.041(3) -0.004(3) 0.005(3) 0.002(3) C50 0.041(4) 0.040(4) 0.038(3) -0.004(3) 0.003(3) 0.003(3) C51 0.028(3) 0.038(3) 0.043(3) 0.007(3) -0.015(3) 0.004(3) C52 0.032(3) 0.044(4) 0.042(3) 0.004(3) 0.004(3) 0.010(3) C53 0.034(3) 0.040(3) 0.030(2) 0.008(3) 0.019(2) 0.012(3) C54 0.039(3) 0.034(3) 0.045(3) 0.001(3) 0.015(3) 0.005(3) C55 0.045(4) 0.042(4) 0.042(3) -0.011(3) 0.025(3) 0.010(3) C56 0.039(3) 0.037(3) 0.038(3) -0.025(3) 0.013(3) -0.017(3) C57 0.033(3) 0.045(4) 0.033(3) -0.008(3) 0.008(3) -0.002(3) C58 0.036(3) 0.037(4) 0.045(3) -0.002(3) 0.003(3) -0.003(3) C59 0.035(3) 0.024(3) 0.032(3) -0.006(2) -0.004(2) 0.004(2) C60 0.037(4) 0.059(4) 0.039(3) 0.024(3) -0.002(3) -0.004(3) C61 0.059(4) 0.038(4) 0.033(3) 0.003(3) 0.015(3) -0.019(3) C62 0.038(4) 0.031(4) 0.067(5) -0.009(3) -0.008(3) -0.007(3) C63 0.030(3) 0.038(3) 0.054(4) 0.008(3) 0.024(3) 0.013(3) C64 0.043(4) 0.054(4) 0.022(3) 0.008(3) 0.006(3) -0.015(3) C65 0.048(4) 0.044(4) 0.030(3) -0.012(3) 0.005(3) 0.003(3) C66 0.044(3) 0.035(4) 0.036(3) 0.000(3) 0.012(3) 0.006(3) C67 0.027(3) 0.047(4) 0.046(4) 0.003(3) 0.025(3) 0.003(3) C68 0.042(3) 0.032(3) 0.046(3) -0.003(3) 0.005(3) -0.005(3) C69 0.039(4) 0.029(3) 0.054(4) -0.006(3) 0.007(3) 0.002(3) C70 0.020(3) 0.035(3) 0.041(3) 0.001(3) -0.003(2) -0.004(2) C71 0.034(3) 0.031(3) 0.052(4) 0.004(3) 0.014(3) -0.014(3) C72 0.041(4) 0.022(3) 0.071(5) 0.009(3) 0.019(4) 0.009(3) C73 0.059(4) 0.038(3) 0.039(3) 0.013(3) 0.030(3) -0.004(3) C74 0.048(4) 0.039(3) 0.046(3) -0.011(3) 0.030(3) -0.010(3) C75 0.036(3) 0.030(3) 0.039(3) -0.003(2) 0.003(3) -0.010(3) C76 0.041(4) 0.051(4) 0.040(3) 0.035(3) 0.006(3) 0.008(3) C77 0.039(4) 0.034(3) 0.050(4) 0.002(3) 0.008(3) 0.001(3) C78 0.033(3) 0.061(5) 0.045(4) 0.023(3) 0.001(3) -0.008(3) C79 0.039(3) 0.036(3) 0.033(3) -0.004(3) -0.003(3) -0.004(3) C80 0.049(4) 0.049(4) 0.021(3) 0.001(3) -0.003(3) -0.007(3) C81 0.039(3) 0.043(4) 0.032(3) 0.001(3) -0.007(3) 0.006(3) C82 0.032(3) 0.038(4) 0.038(3) 0.014(3) -0.001(3) 0.005(3) C83 0.042(3) 0.035(3) 0.023(3) 0.003(2) 0.006(2) -0.002(3) C84 0.047(3) 0.033(3) 0.023(2) -0.008(2) 0.008(2) 0.006(3) C85 0.022(3) 0.049(4) 0.045(3) 0.003(3) 0.000(2) -0.001(3) C86 0.042(3) 0.042(4) 0.034(3) 0.010(3) 0.015(3) 0.004(3) C87 0.050(4) 0.049(4) 0.049(4) 0.000(3) 0.022(3) -0.004(3) C88 0.029(3) 0.055(4) 0.027(3) 0.005(3) -0.012(2) 0.000(3) C89 0.040(4) 0.092(6) 0.034(3) 0.026(4) 0.021(3) 0.010(4) C90 0.068(5) 0.041(4) 0.031(3) -0.009(3) 0.011(3) 0.001(4) C91 0.026(3) 0.028(3) 0.029(3) -0.011(2) -0.012(2) 0.003(3) C92 0.043(4) 0.029(3) 0.036(3) 0.001(3) 0.018(3) -0.009(3) C93 0.032(3) 0.031(3) 0.033(3) 0.003(3) 0.002(2) -0.008(3) C94 0.026(3) 0.054(4) 0.025(3) -0.001(3) -0.004(2) 0.001(3) C95 0.036(3) 0.035(3) 0.024(3) -0.002(2) 0.014(3) -0.011(3) C96 0.039(3) 0.053(4) 0.020(3) 0.005(3) 0.007(2) -0.017(3) C97 0.027(3) 0.036(3) 0.038(3) -0.004(3) 0.006(3) -0.006(3) C98 0.034(3) 0.029(3) 0.028(3) 0.000(2) -0.003(2) 0.002(3) C99 0.041(4) 0.029(3) 0.037(3) 0.002(3) -0.001(3) 0.004(3) C100 0.043(4) 0.023(3) 0.040(3) 0.006(2) 0.010(3) 0.000(3) C101 0.057(4) 0.018(3) 0.040(3) 0.001(2) 0.019(3) -0.004(3) C102 0.045(3) 0.024(3) 0.047(3) 0.011(3) 0.006(3) 0.013(3) C103 0.055(5) 0.028(3) 0.048(4) -0.001(3) 0.017(4) -0.003(3) C104 0.036(4) 0.041(4) 0.030(3) 0.009(3) 0.009(3) -0.014(3) C105 0.027(3) 0.046(4) 0.049(3) 0.005(3) -0.004(3) 0.007(3) C106 0.054(4) 0.032(3) 0.044(4) -0.003(3) 0.010(3) 0.006(3) C107 0.042(4) 0.044(4) 0.077(5) -0.009(4) 0.006(4) 0.006(3) C108 0.044(4) 0.049(4) 0.038(3) 0.008(3) -0.006(3) 0.003(3) C109 0.034(3) 0.045(4) 0.064(5) 0.003(3) 0.006(3) 0.003(3) C110 0.045(4) 0.052(4) 0.033(3) 0.009(3) 0.009(3) -0.001(3) C111 0.073(5) 0.037(4) 0.034(3) 0.004(3) 0.004(3) -0.002(4) C112 0.062(4) 0.059(5) 0.028(3) 0.006(3) 0.027(3) 0.016(4) C113 0.034(3) 0.026(3) 0.071(5) -0.024(3) 0.014(3) 0.006(3) C114 0.056(4) 0.028(3) 0.038(3) -0.011(2) 0.015(3) -0.010(3) C115 0.042(4) 0.026(3) 0.046(4) -0.002(2) 0.009(3) 0.009(3) C116 0.027(3) 0.072(5) 0.050(4) 0.024(4) 0.012(3) 0.019(3) C117 0.057(5) 0.023(3) 0.072(5) 0.013(3) 0.018(4) 0.024(3) C118 0.046(4) 0.052(4) 0.048(4) 0.022(3) 0.032(3) 0.020(3) Eu1 0.03711(16) 0.02943(15) 0.03156(13) 0.00085(13) 0.01044(12) 0.00427(14) Eu2 0.03466(16) 0.03353(17) 0.03252(14) 0.00601(13) 0.00011(12) -0.00124(14) N1 0.042(3) 0.022(3) 0.037(2) -0.004(2) -0.006(2) -0.002(2) N2 0.037(3) 0.026(3) 0.037(3) -0.010(2) 0.000(2) -0.001(2) N3 0.042(3) 0.031(3) 0.021(2) 0.0009(19) 0.002(2) -0.007(2) N4 0.026(2) 0.035(3) 0.034(2) 0.013(2) 0.0190(19) -0.006(2) O1 0.049(3) 0.029(2) 0.037(2) -0.0058(18) 0.013(2) 0.009(2) O2 0.033(2) 0.037(3) 0.037(2) -0.0004(18) 0.0143(18) -0.0079(19) O3 0.041(3) 0.042(3) 0.0252(19) -0.0002(18) 0.0076(18) -0.001(2) O4 0.044(3) 0.041(2) 0.033(2) 0.0101(18) 0.025(2) -0.003(2) O5 0.040(3) 0.052(3) 0.032(2) -0.003(2) 0.020(2) -0.001(2) O6 0.036(2) 0.036(2) 0.037(2) 0.0010(19) 0.0077(19) -0.003(2) O7 0.027(2) 0.040(2) 0.0225(18) 0.0013(16) 0.0045(16) -0.0037(19) O8 0.035(2) 0.031(2) 0.033(2) -0.0041(17) 0.0107(18) 0.0061(19) O9 0.034(2) 0.034(2) 0.038(2) 0.0059(18) 0.0115(19) -0.007(2) O10 0.033(2) 0.037(2) 0.044(2) 0.0066(19) 0.011(2) 0.005(2) O11 0.040(3) 0.028(2) 0.044(2) -0.0063(19) 0.001(2) -0.007(2) O12 0.038(2) 0.037(3) 0.0210(17) 0.0123(16) -0.0072(16) 0.015(2) O1W 0.019(6) 0.043(8) 0.050(8) 0.031(7) 0.016(5) 0.011(7) O2W 0.048(9) 0.025(7) 0.039(7) 0.005(6) 0.008(7) -0.014(7) O3W 0.070(16) 0.023(10) 0.030(10) 0.019(8) -0.008(11) 0.001(11) O4W 0.059(15) 0.053(15) 0.050(13) 0.015(11) 0.042(12) -0.010(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C1 C2 1.3900 . ? C1 C6 1.3900 . ? C1 H1 0.9300 . ? C2 C3 1.3900 . ? C2 H2 0.9300 . ? C3 C4 1.3900 . ? C3 H3 0.9300 . ? C4 C5 1.3900 . ? C4 H4 0.9300 . ? C5 C6 1.3900 . ? C5 H5 0.9300 . ? C6 C7 1.515(6) . ? C7 O1 1.296(7) . ? C7 C8 1.473(9) . ? C8 C9 1.499(9) . ? C8 H8 0.9300 . ? C9 O2 1.254(5) . ? C9 C10 1.514(7) . ? C10 C11 1.3900 . ? C10 C15 1.3900 . ? C11 C12 1.3900 . ? C11 H11 0.9300 . ? C12 C13 1.3900 . ? C12 H12 0.9300 . ? C13 C14 1.3900 . ? C13 H13 0.9300 . ? C14 C15 1.3900 . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? C16 C17 1.414(10) . ? C16 C21 1.415(9) . ? C16 H16 0.9300 . ? C17 C18 1.385(9) . ? C17 H17 0.9300 . ? C18 C19 1.386(10) . ? C18 H18 0.9300 . ? C19 C20 1.421(9) . ? C19 H19 0.9300 . ? C20 C21 1.407(9) . ? C20 H20 0.9300 . ? C21 C22 1.520(9) . ? C22 O3 1.281(6) . ? C22 C23 1.346(9) . ? C23 C24 1.437(9) . ? C23 H23 0.9300 . ? C24 O4 1.293(6) . ? C24 C25 1.513(7) . ? C25 C26 1.3900 . ? C25 C30 1.3900 . ? C26 C27 1.3900 . ? C26 H26 0.9300 . ? C27 C28 1.3900 . ? C27 H27 0.9300 . ? C28 C29 1.3900 . ? C28 H28 0.9300 . ? C29 C30 1.3900 . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? C31 C32 1.380(9) . ? C31 C36 1.412(9) . ? C31 H31 0.9300 . ? C32 C33 1.454(9) . ? C32 H32 0.9300 . ? C33 C34 1.426(10) . ? C33 H33 0.9300 . ? C34 C35 1.384(9) . ? C34 H34 0.9300 . ? C35 C36 1.394(9) . ? C35 H35 0.9300 . ? C36 C37 1.469(9) . ? C37 O5 1.280(6) . ? C37 C38 1.335(9) . ? C38 C39 1.505(10) . ? C38 H38 0.9300 . ? C39 O6 1.260(7) . ? C39 C40 1.514(7) . ? C40 C41 1.3900 . ? C40 C45 1.3900 . ? C41 C42 1.3900 . ? C41 H41 0.9300 . ? C42 C43 1.3900 . ? C42 H42 0.9300 . ? C43 C44 1.3900 . ? C43 H43 0.9300 . ? C44 C45 1.3900 . ? C44 H44 0.9300 . ? C45 H45 0.9300 . ? C46 C47 1.409(9) . ? C46 C51 1.431(7) . ? C46 H46 0.9300 . ? C47 C48 1.361(10) . ? C47 H47 0.9300 . ? C48 C49 1.359(10) . ? C48 H48 0.9300 . ? C49 C50 1.426(10) . ? C49 H49 0.9300 . ? C50 C51 1.369(7) . ? C50 H50 0.9300 . ? C51 C52 1.514(9) . ? C52 O7 1.325(8) . ? C52 C53 1.390(9) . ? C53 C54 1.498(9) . ? C53 H53 0.9300 . ? C54 O8 1.321(8) . ? C54 C55 1.515(7) . ? C55 C56 1.3900 . ? C55 C60 1.3900 . ? C56 C57 1.3900 . ? C56 H56 0.9300 . ? C57 C58 1.3900 . ? C57 H57 0.9300 . ? C58 C59 1.3900 . ? C58 H58 0.9300 . ? C59 C60 1.3900 . ? C59 H59 0.9300 . ? C60 H60 0.9300 . ? C61 C62 1.410(9) . ? C61 C66 1.430(9) . ? C61 H61 0.9300 . ? C62 C63 1.411(10) . ? C62 H62 0.9300 . ? C63 C64 1.394(9) . ? C63 H63 0.9300 . ? C64 C65 1.377(10) . ? C64 H64 0.9300 . ? C65 C66 1.416(8) . ? C65 H65 0.9300 . ? C66 C67 1.502(9) . ? C67 O9 1.318(8) . ? C67 C68 1.434(10) . ? C68 C69 1.395(9) . ? C68 H68 0.9300 . ? C69 O10 1.311(9) . ? C69 C70 1.503(7) . ? C70 C71 1.3900 . ? C70 C75 1.3900 . ? C71 C72 1.3900 . ? C71 H71 0.9300 . ? C72 C73 1.3900 . ? C72 H72 0.9300 . ? C73 C74 1.3900 . ? C73 H73 0.9300 . ? C74 C75 1.3900 . ? C74 H74 0.9300 . ? C75 H75 0.9300 . ? C76 C77 1.3900 . ? C76 C81 1.3900 . ? C76 H76 0.9300 . ? C77 C78 1.3900 . ? C77 H77 0.9300 . ? C78 C79 1.3900 . ? C78 H78 0.9300 . ? C79 C80 1.3900 . ? C79 H79 0.9300 . ? C80 C81 1.3900 . ? C80 H80 0.9300 . ? C81 C82 1.514(7) . ? C82 O11 1.264(8) . ? C82 C83 1.515(9) . ? C83 C84 1.454(9) . ? C83 H83 0.9300 . ? C84 O12 1.313(8) . ? C84 C85 1.503(7) . ? C85 C86 1.3900 . ? C85 C90 1.3900 . ? C86 C87 1.3900 . ? C86 H86 0.9300 . ? C87 C88 1.3900 . ? C87 H87 0.9300 . ? C88 C89 1.3900 . ? C88 H88 0.9300 . ? C89 C90 1.3900 . ? C89 H89 0.9300 . ? C90 H90 0.9300 . ? C91 C92 1.433(9) . ? C91 N1 1.441(8) . ? C91 H91 0.9300 . ? C92 C93 1.414(9) . ? C92 C115 1.479(9) . ? C93 C94 1.430(10) . ? C93 C112 1.512(8) . ? C94 C95 1.449(8) . ? C94 H94 0.9300 . ? C95 N1 1.403(8) . ? C95 C96 1.444(9) . ? C96 C97 1.391(10) . ? C96 N2 1.412(8) . ? C97 N3 1.418(8) . ? C97 H97 0.9300 . ? C98 N2 1.391(8) . ? C98 C99 1.444(9) . ? C98 H98 0.9300 . ? C99 N3 1.382(8) . ? C99 C100 1.427(9) . ? C100 C101 1.409(9) . ? C100 N4 1.428(9) . ? C101 C102 1.402(9) . ? C101 H101 0.9300 . ? C102 C103 1.396(10) . ? C102 C105 1.535(9) . ? C103 C104 1.421(10) . ? C103 C108 1.582(10) . ? C104 N4 1.404(8) . ? C104 H104 0.9300 . ? C105 C106 1.525(10) . ? C105 H10A 0.9700 . ? C105 H10B 0.9700 . ? C106 C109 1.556(10) . ? C106 C107 1.576(11) . ? C106 H106 0.9800 . ? C107 C108 1.481(10) . ? C107 H10C 0.9700 . ? C107 H10D 0.9700 . ? C108 C109 1.581(11) . ? C108 H108 0.9800 . ? C109 C110 1.531(10) . ? C109 C111 1.538(10) . ? C110 H11A 0.9600 . ? C110 H11B 0.9600 . ? C110 H11C 0.9600 . ? C111 H11D 0.9600 . ? C111 H11E 0.9600 . ? C111 H11F 0.9600 . ? C112 C113 1.472(10) . ? C112 H11G 0.9700 . ? C112 H11H 0.9700 . ? C113 C116 1.562(9) . ? C113 C114 1.643(9) . ? C113 H11Q 0.9800 . ? C114 C115 1.553(10) . ? C114 H11I 0.9700 . ? C114 H11J 0.9700 . ? C115 C116 1.582(10) . ? C115 H11R 0.9800 . ? C116 C117 1.510(11) . ? C116 C118 1.566(10) . ? C117 H11K 0.9600 . ? C117 H11L 0.9600 . ? C117 H11M 0.9600 . ? C118 H11N 0.9600 . ? C118 H11O 0.9600 . ? C118 H11P 0.9600 . ? Eu1 O1 2.319(5) . ? Eu1 O4 2.340(4) . ? Eu1 O6 2.348(4) . ? Eu1 O2 2.354(4) . ? Eu1 O3 2.382(4) . ? Eu1 O5 2.395(5) . ? Eu1 N1 2.659(5) . ? Eu1 N2 2.683(5) . ? Eu2 O12 2.283(4) . ? Eu2 O9 2.304(5) . ? Eu2 O11 2.329(5) . ? Eu2 O8 2.340(4) . ? Eu2 O10 2.371(5) . ? Eu2 O7 2.425(4) . ? Eu2 N3 2.648(5) . ? Eu2 N4 2.696(5) . ? O1W H1X 0.8578 . ? O1W H1Y 0.8670 . ? O2W H2X 0.8587 . ? O2W H2Y 0.8617 . ? O3W H3X 0.8634 . ? O3W H3Y 0.8592 . ? O4W H4X 0.8691 . ? O4W H4Y 0.8561 . ? 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 C2 C1 C6 120.0 . . ? C2 C1 H1 120.0 . . ? C6 C1 H1 120.0 . . ? C3 C2 C1 120.0 . . ? C3 C2 H2 120.0 . . ? C1 C2 H2 120.0 . . ? C2 C3 C4 120.0 . . ? C2 C3 H3 120.0 . . ? C4 C3 H3 120.0 . . ? C5 C4 C3 120.0 . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? C6 C5 C4 120.0 . . ? C6 C5 H5 120.0 . . ? C4 C5 H5 120.0 . . ? C5 C6 C1 120.0 . . ? C5 C6 C7 122.1(4) . . ? C1 C6 C7 117.9(4) . . ? O1 C7 C8 124.1(5) . . ? O1 C7 C6 119.3(5) . . ? C8 C7 C6 115.8(5) . . ? C7 C8 C9 120.5(5) . . ? C7 C8 H8 119.7 . . ? C9 C8 H8 119.7 . . ? O2 C9 C8 120.6(5) . . ? O2 C9 C10 121.3(5) . . ? C8 C9 C10 118.0(5) . . ? C11 C10 C15 120.0 . . ? C11 C10 C9 124.4(3) . . ? C15 C10 C9 115.5(3) . . ? C12 C11 C10 120.0 . . ? C12 C11 H11 120.0 . . ? C10 C11 H11 120.0 . . ? C11 C12 C13 120.0 . . ? C11 C12 H12 120.0 . . ? C13 C12 H12 120.0 . . ? C14 C13 C12 120.0 . . ? C14 C13 H13 120.0 . . ? C12 C13 H13 120.0 . . ? C15 C14 C13 120.0 . . ? C15 C14 H14 120.0 . . ? C13 C14 H14 120.0 . . ? C14 C15 C10 120.0 . . ? C14 C15 H15 120.0 . . ? C10 C15 H15 120.0 . . ? C17 C16 C21 120.2(6) . . ? C17 C16 H16 119.9 . . ? C21 C16 H16 119.9 . . ? C18 C17 C16 120.1(6) . . ? C18 C17 H17 119.9 . . ? C16 C17 H17 119.9 . . ? C17 C18 C19 120.5(6) . . ? C17 C18 H18 119.8 . . ? C19 C18 H18 119.8 . . ? C18 C19 C20 120.4(6) . . ? C18 C19 H19 119.8 . . ? C20 C19 H19 119.8 . . ? C21 C20 C19 119.8(6) . . ? C21 C20 H20 120.1 . . ? C19 C20 H20 120.1 . . ? C20 C21 C16 118.9(6) . . ? C20 C21 C22 122.1(5) . . ? C16 C21 C22 118.7(5) . . ? O3 C22 C23 123.8(6) . . ? O3 C22 C21 113.7(5) . . ? C23 C22 C21 122.5(5) . . ? C22 C23 C24 125.3(6) . . ? C22 C23 H23 117.3 . . ? C24 C23 H23 117.3 . . ? O4 C24 C23 120.6(5) . . ? O4 C24 C25 118.0(5) . . ? C23 C24 C25 121.4(5) . . ? C26 C25 C30 120.0 . . ? C26 C25 C24 119.9(3) . . ? C30 C25 C24 120.0(3) . . ? C27 C26 C25 120.0 . . ? C27 C26 H26 120.0 . . ? C25 C26 H26 120.0 . . ? C28 C27 C26 120.0 . . ? C28 C27 H27 120.0 . . ? C26 C27 H27 120.0 . . ? C27 C28 C29 120.0 . . ? C27 C28 H28 120.0 . . ? C29 C28 H28 120.0 . . ? C30 C29 C28 120.0 . . ? C30 C29 H29 120.0 . . ? C28 C29 H29 120.0 . . ? C29 C30 C25 120.0 . . ? C29 C30 H30 120.0 . . ? C25 C30 H30 120.0 . . ? C32 C31 C36 122.5(6) . . ? C32 C31 H31 118.8 . . ? C36 C31 H31 118.8 . . ? C31 C32 C33 118.9(7) . . ? C31 C32 H32 120.6 . . ? C33 C32 H32 120.6 . . ? C34 C33 C32 117.6(6) . . ? C34 C33 H33 121.2 . . ? C32 C33 H33 121.2 . . ? C35 C34 C33 121.5(7) . . ? C35 C34 H34 119.3 . . ? C33 C34 H34 119.3 . . ? C34 C35 C36 120.7(7) . . ? C34 C35 H35 119.6 . . ? C36 C35 H35 119.6 . . ? C35 C36 C31 118.8(6) . . ? C35 C36 C37 126.4(6) . . ? C31 C36 C37 114.8(6) . . ? O5 C37 C38 125.8(6) . . ? O5 C37 C36 118.4(5) . . ? C38 C37 C36 115.8(6) . . ? C37 C38 C39 121.6(5) . . ? C37 C38 H38 119.2 . . ? C39 C38 H38 119.2 . . ? O6 C39 C38 122.8(6) . . ? O6 C39 C40 117.0(5) . . ? C38 C39 C40 119.4(5) . . ? C41 C40 C45 120.0 . . ? C41 C40 C39 118.9(4) . . ? C45 C40 C39 119.6(4) . . ? C40 C41 C42 120.0 . . ? C40 C41 H41 120.0 . . ? C42 C41 H41 120.0 . . ? C43 C42 C41 120.0 . . ? C43 C42 H42 120.0 . . ? C41 C42 H42 120.0 . . ? C44 C43 C42 120.0 . . ? C44 C43 H43 120.0 . . ? C42 C43 H43 120.0 . . ? C43 C44 C45 120.0 . . ? C43 C44 H44 120.0 . . ? C45 C44 H44 120.0 . . ? C44 C45 C40 120.0 . . ? C44 C45 H45 120.0 . . ? C40 C45 H45 120.0 . . ? C47 C46 C51 119.8(6) . . ? C47 C46 H46 120.1 . . ? C51 C46 H46 120.1 . . ? C48 C47 C46 119.8(7) . . ? C48 C47 H47 120.1 . . ? C46 C47 H47 120.1 . . ? C49 C48 C47 121.7(8) . . ? C49 C48 H48 119.1 . . ? C47 C48 H48 119.1 . . ? C48 C49 C50 119.7(7) . . ? C48 C49 H49 120.2 . . ? C50 C49 H49 120.2 . . ? C51 C50 C49 120.7(6) . . ? C51 C50 H50 119.6 . . ? C49 C50 H50 119.6 . . ? C50 C51 C46 118.3(5) . . ? C50 C51 C52 126.4(6) . . ? C46 C51 C52 115.4(5) . . ? O7 C52 C53 120.7(6) . . ? O7 C52 C51 118.7(6) . . ? C53 C52 C51 120.6(6) . . ? C52 C53 C54 126.5(5) . . ? C52 C53 H53 116.8 . . ? C54 C53 H53 116.8 . . ? O8 C54 C53 123.9(6) . . ? O8 C54 C55 121.0(5) . . ? C53 C54 C55 115.1(5) . . ? C56 C55 C60 120.0 . . ? C56 C55 C54 130.4(3) . . ? C60 C55 C54 109.2(3) . . ? C55 C56 C57 120.0 . . ? C55 C56 H56 120.0 . . ? C57 C56 H56 120.0 . . ? C58 C57 C56 120.0 . . ? C58 C57 H57 120.0 . . ? C56 C57 H57 120.0 . . ? C59 C58 C57 120.0 . . ? C59 C58 H58 120.0 . . ? C57 C58 H58 120.0 . . ? C58 C59 C60 120.0 . . ? C58 C59 H59 120.0 . . ? C60 C59 H59 120.0 . . ? C59 C60 C55 120.0 . . ? C59 C60 H60 120.0 . . ? C55 C60 H60 120.0 . . ? C62 C61 C66 120.4(6) . . ? C62 C61 H61 119.8 . . ? C66 C61 H61 119.8 . . ? C61 C62 C63 120.4(7) . . ? C61 C62 H62 119.8 . . ? C63 C62 H62 119.8 . . ? C64 C63 C62 119.2(7) . . ? C64 C63 H63 120.4 . . ? C62 C63 H63 120.4 . . ? C65 C64 C63 120.6(6) . . ? C65 C64 H64 119.7 . . ? C63 C64 H64 119.7 . . ? C64 C65 C66 122.5(7) . . ? C64 C65 H65 118.7 . . ? C66 C65 H65 118.7 . . ? C65 C66 C61 116.9(6) . . ? C65 C66 C67 120.5(6) . . ? C61 C66 C67 122.3(6) . . ? O9 C67 C68 119.2(6) . . ? O9 C67 C66 114.6(6) . . ? C68 C67 C66 125.9(6) . . ? C69 C68 C67 123.4(6) . . ? C69 C68 H68 118.3 . . ? C67 C68 H68 118.3 . . ? O10 C69 C68 124.6(6) . . ? O10 C69 C70 114.1(5) . . ? C68 C69 C70 120.3(6) . . ? C71 C70 C75 120.0 . . ? C71 C70 C69 117.5(4) . . ? C75 C70 C69 122.4(4) . . ? C72 C71 C70 120.0 . . ? C72 C71 H71 120.0 . . ? C70 C71 H71 120.0 . . ? C71 C72 C73 120.0 . . ? C71 C72 H72 120.0 . . ? C73 C72 H72 120.0 . . ? C74 C73 C72 120.0 . . ? C74 C73 H73 120.0 . . ? C72 C73 H73 120.0 . . ? C73 C74 C75 120.0 . . ? C73 C74 H74 120.0 . . ? C75 C74 H74 120.0 . . ? C74 C75 C70 120.0 . . ? C74 C75 H75 120.0 . . ? C70 C75 H75 120.0 . . ? C77 C76 C81 120.0 . . ? C77 C76 H76 120.0 . . ? C81 C76 H76 120.0 . . ? C78 C77 C76 120.0 . . ? C78 C77 H77 120.0 . . ? C76 C77 H77 120.0 . . ? C77 C78 C79 120.0 . . ? C77 C78 H78 120.0 . . ? C79 C78 H78 120.0 . . ? C80 C79 C78 120.0 . . ? C80 C79 H79 120.0 . . ? C78 C79 H79 120.0 . . ? C79 C80 C81 120.0 . . ? C79 C80 H80 120.0 . . ? C81 C80 H80 120.0 . . ? C80 C81 C76 120.0 . . ? C80 C81 C82 128.3(4) . . ? C76 C81 C82 111.4(4) . . ? O11 C82 C81 117.8(5) . . ? O11 C82 C83 125.7(6) . . ? C81 C82 C83 115.7(5) . . ? C84 C83 C82 118.6(5) . . ? C84 C83 H83 120.7 . . ? C82 C83 H83 120.7 . . ? O12 C84 C83 123.7(5) . . ? O12 C84 C85 118.5(5) . . ? C83 C84 C85 117.5(5) . . ? C86 C85 C90 120.0 . . ? C86 C85 C84 124.5(3) . . ? C90 C85 C84 115.5(3) . . ? C87 C86 C85 120.0 . . ? C87 C86 H86 120.0 . . ? C85 C86 H86 120.0 . . ? C86 C87 C88 120.0 . . ? C86 C87 H87 120.0 . . ? C88 C87 H87 120.0 . . ? C87 C88 C89 120.0 . . ? C87 C88 H88 120.0 . . ? C89 C88 H88 120.0 . . ? C88 C89 C90 120.0 . . ? C88 C89 H89 120.0 . . ? C90 C89 H89 120.0 . . ? C89 C90 C85 120.0 . . ? C89 C90 H90 120.0 . . ? C85 C90 H90 120.0 . . ? C92 C91 N1 121.3(6) . . ? C92 C91 H91 119.3 . . ? N1 C91 H91 119.3 . . ? C93 C92 C91 118.1(6) . . ? C93 C92 C115 116.9(5) . . ? C91 C92 C115 122.7(6) . . ? C92 C93 C94 121.7(5) . . ? C92 C93 C112 114.5(6) . . ? C94 C93 C112 119.0(6) . . ? C93 C94 C95 119.2(6) . . ? C93 C94 H94 120.4 . . ? C95 C94 H94 120.4 . . ? N1 C95 C96 121.2(5) . . ? N1 C95 C94 120.1(6) . . ? C96 C95 C94 118.8(6) . . ? C97 C96 N2 121.3(6) . . ? C97 C96 C95 124.0(5) . . ? N2 C96 C95 114.6(6) . . ? C96 C97 N3 119.2(5) . . ? C96 C97 H97 120.4 . . ? N3 C97 H97 120.4 . . ? N2 C98 C99 119.0(5) . . ? N2 C98 H98 120.5 . . ? C99 C98 H98 120.5 . . ? N3 C99 C100 119.5(6) . . ? N3 C99 C98 120.3(6) . . ? C100 C99 C98 120.2(6) . . ? C101 C100 C99 123.9(6) . . ? C101 C100 N4 119.6(5) . . ? C99 C100 N4 116.4(6) . . ? C102 C101 C100 120.4(6) . . ? C102 C101 H101 119.8 . . ? C100 C101 H101 119.8 . . ? C103 C102 C101 118.8(6) . . ? C103 C102 C105 120.5(6) . . ? C101 C102 C105 118.6(6) . . ? C102 C103 C104 122.9(6) . . ? C102 C103 C108 115.6(6) . . ? C104 C103 C108 120.5(6) . . ? N4 C104 C103 117.3(6) . . ? N4 C104 H104 121.4 . . ? C103 C104 H104 121.4 . . ? C106 C105 C102 107.8(6) . . ? C106 C105 H10A 110.1 . . ? C102 C105 H10A 110.1 . . ? C106 C105 H10B 110.1 . . ? C102 C105 H10B 110.1 . . ? H10A C105 H10B 108.5 . . ? C105 C106 C109 111.0(6) . . ? C105 C106 C107 109.8(6) . . ? C109 C106 C107 87.4(5) . . ? C105 C106 H106 115.1 . . ? C109 C106 H106 115.1 . . ? C107 C106 H106 115.1 . . ? C108 C107 C106 87.7(6) . . ? C108 C107 H10C 114.0 . . ? C106 C107 H10C 114.0 . . ? C108 C107 H10D 114.0 . . ? C106 C107 H10D 114.0 . . ? H10C C107 H10D 111.2 . . ? C107 C108 C109 89.9(6) . . ? C107 C108 C103 101.1(6) . . ? C109 C108 C103 107.9(6) . . ? C107 C108 H108 117.8 . . ? C109 C108 H108 117.8 . . ? C103 C108 H108 117.8 . . ? C110 C109 C111 111.0(7) . . ? C110 C109 C106 122.7(6) . . ? C111 C109 C106 110.0(6) . . ? C110 C109 C108 118.0(6) . . ? C111 C109 C108 107.1(6) . . ? C106 C109 C108 85.0(5) . . ? C109 C110 H11A 109.5 . . ? C109 C110 H11B 109.5 . . ? H11A C110 H11B 109.5 . . ? C109 C110 H11C 109.5 . . ? H11A C110 H11C 109.5 . . ? H11B C110 H11C 109.5 . . ? C109 C111 H11D 109.5 . . ? C109 C111 H11E 109.5 . . ? H11D C111 H11E 109.5 . . ? C109 C111 H11F 109.5 . . ? H11D C111 H11F 109.5 . . ? H11E C111 H11F 109.5 . . ? C113 C112 C93 115.0(6) . . ? C113 C112 H11G 108.5 . . ? C93 C112 H11G 108.5 . . ? C113 C112 H11H 108.5 . . ? C93 C112 H11H 108.5 . . ? H11G C112 H11H 107.5 . . ? C112 C113 C116 107.8(6) . . ? C112 C113 C114 105.1(6) . . ? C116 C113 C114 89.5(5) . . ? C112 C113 H11Q 116.9 . . ? C116 C113 H11Q 116.9 . . ? C114 C113 H11Q 116.9 . . ? C115 C114 C113 83.2(5) . . ? C115 C114 H11I 114.8 . . ? C113 C114 H11I 114.8 . . ? C115 C114 H11J 114.8 . . ? C113 C114 H11J 114.8 . . ? H11I C114 H11J 111.8 . . ? C92 C115 C114 104.5(5) . . ? C92 C115 C116 108.9(6) . . ? C114 C115 C116 92.1(5) . . ? C92 C115 H11R 116.1 . . ? C114 C115 H11R 116.1 . . ? C116 C115 H11R 116.1 . . ? C117 C116 C113 123.4(7) . . ? C117 C116 C118 112.4(6) . . ? C113 C116 C118 107.5(6) . . ? C117 C116 C115 117.3(6) . . ? C113 C116 C115 85.0(5) . . ? C118 C116 C115 107.8(6) . . ? C116 C117 H11K 109.5 . . ? C116 C117 H11L 109.5 . . ? H11K C117 H11L 109.5 . . ? C116 C117 H11M 109.5 . . ? H11K C117 H11M 109.5 . . ? H11L C117 H11M 109.5 . . ? C116 C118 H11N 109.5 . . ? C116 C118 H11O 109.5 . . ? H11N C118 H11O 109.5 . . ? C116 C118 H11P 109.5 . . ? H11N C118 H11P 109.5 . . ? H11O C118 H11P 109.5 . . ? O1 Eu1 O4 129.44(17) . . ? O1 Eu1 O6 148.31(17) . . ? O4 Eu1 O6 75.90(16) . . ? O1 Eu1 O2 70.58(16) . . ? O4 Eu1 O2 82.74(15) . . ? O6 Eu1 O2 138.60(16) . . ? O1 Eu1 O3 81.09(15) . . ? O4 Eu1 O3 70.57(15) . . ? O6 Eu1 O3 93.14(15) . . ? O2 Eu1 O3 112.68(15) . . ? O1 Eu1 O5 78.75(17) . . ? O4 Eu1 O5 131.56(14) . . ? O6 Eu1 O5 69.57(16) . . ? O2 Eu1 O5 144.68(15) . . ? O3 Eu1 O5 78.38(16) . . ? O1 Eu1 N1 75.19(16) . . ? O4 Eu1 N1 139.01(16) . . ? O6 Eu1 N1 97.65(16) . . ? O2 Eu1 N1 76.04(16) . . ? O3 Eu1 N1 150.25(16) . . ? O5 Eu1 N1 79.59(16) . . ? O1 Eu1 N2 128.92(16) . . ? O4 Eu1 N2 77.80(16) . . ? O6 Eu1 N2 68.68(17) . . ? O2 Eu1 N2 72.39(16) . . ? O3 Eu1 N2 146.66(16) . . ? O5 Eu1 N2 117.49(17) . . ? N1 Eu1 N2 62.56(17) . . ? O12 Eu2 O9 111.20(15) . . ? O12 Eu2 O11 72.66(16) . . ? O9 Eu2 O11 78.02(15) . . ? O12 Eu2 O8 135.34(14) . . ? O9 Eu2 O8 97.20(14) . . ? O11 Eu2 O8 149.33(16) . . ? O12 Eu2 O10 84.67(14) . . ? O9 Eu2 O10 70.34(16) . . ? O11 Eu2 O10 130.77(16) . . ? O8 Eu2 O10 73.03(16) . . ? O12 Eu2 O7 142.73(13) . . ? O9 Eu2 O7 81.40(15) . . ? O11 Eu2 O7 76.31(16) . . ? O8 Eu2 O7 73.02(14) . . ? O10 Eu2 O7 131.98(14) . . ? O12 Eu2 N3 68.88(16) . . ? O9 Eu2 N3 147.42(15) . . ? O11 Eu2 N3 128.96(15) . . ? O8 Eu2 N3 68.74(15) . . ? O10 Eu2 N3 77.36(16) . . ? O7 Eu2 N3 119.18(16) . . ? O12 Eu2 N4 73.46(13) . . ? O9 Eu2 N4 150.33(17) . . ? O11 Eu2 N4 75.65(16) . . ? O8 Eu2 N4 98.46(14) . . ? O10 Eu2 N4 138.65(17) . . ? O7 Eu2 N4 79.33(14) . . ? N3 Eu2 N4 62.22(16) . . ? C95 N1 C91 119.6(5) . . ? C95 N1 Eu1 116.2(4) . . ? C91 N1 Eu1 119.2(4) . . ? C98 N2 C96 119.8(5) . . ? C98 N2 Eu1 120.0(4) . . ? C96 N2 Eu1 120.0(4) . . ? C99 N3 C97 120.3(5) . . ? C99 N3 Eu2 120.0(4) . . ? C97 N3 Eu2 119.7(4) . . ? C104 N4 C100 120.9(5) . . ? C104 N4 Eu2 117.2(4) . . ? C100 N4 Eu2 116.5(4) . . ? C7 O1 Eu1 138.5(3) . . ? C9 O2 Eu1 141.5(3) . . ? C22 O3 Eu1 136.0(3) . . ? C24 O4 Eu1 139.9(3) . . ? C37 O5 Eu1 138.3(3) . . ? C39 O6 Eu1 140.1(3) . . ? C52 O7 Eu2 137.9(4) . . ? C54 O8 Eu2 136.2(4) . . ? C67 O9 Eu2 142.8(4) . . ? C69 O10 Eu2 136.3(4) . . ? C82 O11 Eu2 136.6(4) . . ? C84 O12 Eu2 139.3(4) . . ? H1X O1W H1Y 109.7 . . ? H2X O2W H2Y 109.3 . . ? H3X O3W H3Y 109.3 . . ? H4X O4W H4Y 110.2 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 0.0 . . . . ? C1 C2 C3 C4 0.0 . . . . ? C2 C3 C4 C5 0.0 . . . . ? C3 C4 C5 C6 0.0 . . . . ? C4 C5 C6 C1 0.0 . . . . ? C4 C5 C6 C7 178.1(5) . . . . ? C2 C1 C6 C5 0.0 . . . . ? C2 C1 C6 C7 -178.2(4) . . . . ? C5 C6 C7 O1 170.5(4) . . . . ? C1 C6 C7 O1 -11.4(7) . . . . ? C5 C6 C7 C8 -19.2(7) . . . . ? C1 C6 C7 C8 159.0(4) . . . . ? O1 C7 C8 C9 1.6(9) . . . . ? C6 C7 C8 C9 -168.3(5) . . . . ? C7 C8 C9 O2 -2.3(8) . . . . ? C7 C8 C9 C10 -178.6(5) . . . . ? O2 C9 C10 C11 -155.1(3) . . . . ? C8 C9 C10 C11 21.2(6) . . . . ? O2 C9 C10 C15 22.2(6) . . . . ? C8 C9 C10 C15 -161.4(4) . . . . ? C15 C10 C11 C12 0.0 . . . . ? C9 C10 C11 C12 177.2(4) . . . . ? C10 C11 C12 C13 0.0 . . . . ? C11 C12 C13 C14 0.0 . . . . ? C12 C13 C14 C15 0.0 . . . . ? C13 C14 C15 C10 0.0 . . . . ? C11 C10 C15 C14 0.0 . . . . ? C9 C10 C15 C14 -177.5(4) . . . . ? C21 C16 C17 C18 -0.8(10) . . . . ? C16 C17 C18 C19 -0.7(11) . . . . ? C17 C18 C19 C20 0.1(11) . . . . ? C18 C19 C20 C21 2.1(11) . . . . ? C19 C20 C21 C16 -3.5(10) . . . . ? C19 C20 C21 C22 170.6(6) . . . . ? C17 C16 C21 C20 2.9(10) . . . . ? C17 C16 C21 C22 -171.4(6) . . . . ? C20 C21 C22 O3 -170.7(5) . . . . ? C16 C21 C22 O3 3.5(8) . . . . ? C20 C21 C22 C23 7.7(9) . . . . ? C16 C21 C22 C23 -178.2(6) . . . . ? O3 C22 C23 C24 14.5(10) . . . . ? C21 C22 C23 C24 -163.7(6) . . . . ? C22 C23 C24 O4 3.4(10) . . . . ? C22 C23 C24 C25 -176.1(5) . . . . ? O4 C24 C25 C26 -153.7(4) . . . . ? C23 C24 C25 C26 25.7(8) . . . . ? O4 C24 C25 C30 23.6(7) . . . . ? C23 C24 C25 C30 -157.0(5) . . . . ? C30 C25 C26 C27 0.0 . . . . ? C24 C25 C26 C27 177.3(5) . . . . ? C25 C26 C27 C28 0.0 . . . . ? C26 C27 C28 C29 0.0 . . . . ? C27 C28 C29 C30 0.0 . . . . ? C28 C29 C30 C25 0.0 . . . . ? C26 C25 C30 C29 0.0 . . . . ? C24 C25 C30 C29 -177.3(5) . . . . ? C36 C31 C32 C33 -2.2(10) . . . . ? C31 C32 C33 C34 1.5(10) . . . . ? C32 C33 C34 C35 0.5(10) . . . . ? C33 C34 C35 C36 -1.7(10) . . . . ? C34 C35 C36 C31 1.0(10) . . . . ? C34 C35 C36 C37 -178.8(7) . . . . ? C32 C31 C36 C35 1.0(11) . . . . ? C32 C31 C36 C37 -179.2(6) . . . . ? C35 C36 C37 O5 157.9(6) . . . . ? C31 C36 C37 O5 -21.9(9) . . . . ? C35 C36 C37 C38 -24.4(10) . . . . ? C31 C36 C37 C38 155.8(6) . . . . ? O5 C37 C38 C39 -1.5(10) . . . . ? C36 C37 C38 C39 -178.9(6) . . . . ? C37 C38 C39 O6 2.0(10) . . . . ? C37 C38 C39 C40 171.8(6) . . . . ? O6 C39 C40 C41 165.3(4) . . . . ? C38 C39 C40 C41 -5.2(7) . . . . ? O6 C39 C40 C45 -28.7(7) . . . . ? C38 C39 C40 C45 160.9(4) . . . . ? C45 C40 C41 C42 0.0 . . . . ? C39 C40 C41 C42 166.0(5) . . . . ? C40 C41 C42 C43 0.0 . . . . ? C41 C42 C43 C44 0.0 . . . . ? C42 C43 C44 C45 0.0 . . . . ? C43 C44 C45 C40 0.0 . . . . ? C41 C40 C45 C44 0.0 . . . . ? C39 C40 C45 C44 -165.9(5) . . . . ? C51 C46 C47 C48 2.3(10) . . . . ? C46 C47 C48 C49 -2.2(11) . . . . ? C47 C48 C49 C50 0.9(11) . . . . ? C48 C49 C50 C51 0.2(10) . . . . ? C49 C50 C51 C46 -0.1(8) . . . . ? C49 C50 C51 C52 -178.3(5) . . . . ? C47 C46 C51 C50 -1.2(8) . . . . ? C47 C46 C51 C52 177.2(5) . . . . ? C50 C51 C52 O7 -154.0(6) . . . . ? C46 C51 C52 O7 27.8(8) . . . . ? C50 C51 C52 C53 28.2(10) . . . . ? C46 C51 C52 C53 -150.1(6) . . . . ? O7 C52 C53 C54 1.9(10) . . . . ? C51 C52 C53 C54 179.7(6) . . . . ? C52 C53 C54 O8 -3.9(10) . . . . ? C52 C53 C54 C55 176.9(6) . . . . ? O8 C54 C55 C56 -176.7(4) . . . . ? C53 C54 C55 C56 2.5(8) . . . . ? O8 C54 C55 C60 -4.7(7) . . . . ? C53 C54 C55 C60 174.5(4) . . . . ? C60 C55 C56 C57 0.0 . . . . ? C54 C55 C56 C57 171.3(5) . . . . ? C55 C56 C57 C58 0.0 . . . . ? C56 C57 C58 C59 0.0 . . . . ? C57 C58 C59 C60 0.0 . . . . ? C58 C59 C60 C55 0.0 . . . . ? C56 C55 C60 C59 0.0 . . . . ? C54 C55 C60 C59 -173.0(4) . . . . ? C66 C61 C62 C63 1.6(11) . . . . ? C61 C62 C63 C64 -3.0(10) . . . . ? C62 C63 C64 C65 3.0(10) . . . . ? C63 C64 C65 C66 -1.6(10) . . . . ? C64 C65 C66 C61 0.1(10) . . . . ? C64 C65 C66 C67 -172.7(6) . . . . ? C62 C61 C66 C65 -0.1(10) . . . . ? C62 C61 C66 C67 172.6(7) . . . . ? C65 C66 C67 O9 -177.7(6) . . . . ? C61 C66 C67 O9 9.9(9) . . . . ? C65 C66 C67 C68 8.2(10) . . . . ? C61 C66 C67 C68 -164.3(7) . . . . ? O9 C67 C68 C69 -0.1(10) . . . . ? C66 C67 C68 C69 173.8(6) . . . . ? C67 C68 C69 O10 -16.0(11) . . . . ? C67 C68 C69 C70 175.7(5) . . . . ? O10 C69 C70 C71 151.9(5) . . . . ? C68 C69 C70 C71 -38.6(8) . . . . ? O10 C69 C70 C75 -24.9(7) . . . . ? C68 C69 C70 C75 144.6(5) . . . . ? C75 C70 C71 C72 0.0 . . . . ? C69 C70 C71 C72 -176.9(4) . . . . ? C70 C71 C72 C73 0.0 . . . . ? C71 C72 C73 C74 0.0 . . . . ? C72 C73 C74 C75 0.0 . . . . ? C73 C74 C75 C70 0.0 . . . . ? C71 C70 C75 C74 0.0 . . . . ? C69 C70 C75 C74 176.7(5) . . . . ? C81 C76 C77 C78 0.0 . . . . ? C76 C77 C78 C79 0.0 . . . . ? C77 C78 C79 C80 0.0 . . . . ? C78 C79 C80 C81 0.0 . . . . ? C79 C80 C81 C76 0.0 . . . . ? C79 C80 C81 C82 -172.8(5) . . . . ? C77 C76 C81 C80 0.0 . . . . ? C77 C76 C81 C82 174.0(4) . . . . ? C80 C81 C82 O11 -171.4(4) . . . . ? C76 C81 C82 O11 15.3(7) . . . . ? C80 C81 C82 C83 18.4(7) . . . . ? C76 C81 C82 C83 -155.0(4) . . . . ? O11 C82 C83 C84 0.1(10) . . . . ? C81 C82 C83 C84 169.5(5) . . . . ? C82 C83 C84 O12 -0.8(9) . . . . ? C82 C83 C84 C85 172.6(5) . . . . ? O12 C84 C85 C86 155.2(4) . . . . ? C83 C84 C85 C86 -18.6(7) . . . . ? O12 C84 C85 C90 -24.5(6) . . . . ? C83 C84 C85 C90 161.7(4) . . . . ? C90 C85 C86 C87 0.0 . . . . ? C84 C85 C86 C87 -179.7(4) . . . . ? C85 C86 C87 C88 0.0 . . . . ? C86 C87 C88 C89 0.0 . . . . ? C87 C88 C89 C90 0.0 . . . . ? C88 C89 C90 C85 0.0 . . . . ? C86 C85 C90 C89 0.0 . . . . ? C84 C85 C90 C89 179.7(4) . . . . ? N1 C91 C92 C93 1.9(9) . . . . ? N1 C91 C92 C115 -160.2(6) . . . . ? C91 C92 C93 C94 -0.4(10) . . . . ? C115 C92 C93 C94 162.7(6) . . . . ? C91 C92 C93 C112 -155.7(6) . . . . ? C115 C92 C93 C112 7.5(9) . . . . ? C92 C93 C94 C95 -0.8(9) . . . . ? C112 C93 C94 C95 153.4(6) . . . . ? C93 C94 C95 N1 0.7(9) . . . . ? C93 C94 C95 C96 -179.7(6) . . . . ? N1 C95 C96 C97 163.5(6) . . . . ? C94 C95 C96 C97 -16.1(10) . . . . ? N1 C95 C96 N2 -13.0(9) . . . . ? C94 C95 C96 N2 167.4(6) . . . . ? N2 C96 C97 N3 -0.2(9) . . . . ? C95 C96 C97 N3 -176.4(6) . . . . ? N2 C98 C99 N3 1.0(10) . . . . ? N2 C98 C99 C100 178.7(6) . . . . ? N3 C99 C100 C101 -164.7(7) . . . . ? C98 C99 C100 C101 17.6(11) . . . . ? N3 C99 C100 N4 14.4(10) . . . . ? C98 C99 C100 N4 -163.3(6) . . . . ? C99 C100 C101 C102 -179.6(7) . . . . ? N4 C100 C101 C102 1.3(11) . . . . ? C100 C101 C102 C103 -1.4(11) . . . . ? C100 C101 C102 C105 162.2(6) . . . . ? C101 C102 C103 C104 0.4(12) . . . . ? C105 C102 C103 C104 -162.9(7) . . . . ? C101 C102 C103 C108 169.6(6) . . . . ? C105 C102 C103 C108 6.3(10) . . . . ? C102 C103 C104 N4 0.7(11) . . . . ? C108 C103 C104 N4 -167.9(6) . . . . ? C103 C102 C105 C106 -2.4(9) . . . . ? C101 C102 C105 C106 -165.7(6) . . . . ? C102 C105 C106 C109 -50.9(8) . . . . ? C102 C105 C106 C107 44.1(7) . . . . ? C105 C106 C107 C108 -87.4(6) . . . . ? C109 C106 C107 C108 24.0(6) . . . . ? C106 C107 C108 C109 -23.6(5) . . . . ? C106 C107 C108 C103 84.6(6) . . . . ? C102 C103 C108 C107 -53.5(9) . . . . ? C104 C103 C108 C107 115.9(8) . . . . ? C102 C103 C108 C109 40.1(9) . . . . ? C104 C103 C108 C109 -150.5(7) . . . . ? C105 C106 C109 C110 -32.4(10) . . . . ? C107 C106 C109 C110 -142.7(7) . . . . ? C105 C106 C109 C111 -165.8(6) . . . . ? C107 C106 C109 C111 83.9(7) . . . . ? C105 C106 C109 C108 87.8(6) . . . . ? C107 C106 C109 C108 -22.5(5) . . . . ? C107 C108 C109 C110 148.6(7) . . . . ? C103 C108 C109 C110 46.9(9) . . . . ? C107 C108 C109 C111 -85.4(7) . . . . ? C103 C108 C109 C111 172.9(6) . . . . ? C107 C108 C109 C106 24.0(6) . . . . ? C103 C108 C109 C106 -77.6(6) . . . . ? C92 C93 C112 C113 -6.1(9) . . . . ? C94 C93 C112 C113 -162.1(6) . . . . ? C93 C112 C113 C116 -45.4(8) . . . . ? C93 C112 C113 C114 49.1(8) . . . . ? C112 C113 C114 C115 -84.5(6) . . . . ? C116 C113 C114 C115 23.8(5) . . . . ? C93 C92 C115 C114 -55.6(7) . . . . ? C91 C92 C115 C114 106.8(7) . . . . ? C93 C92 C115 C116 41.8(8) . . . . ? C91 C92 C115 C116 -155.8(6) . . . . ? C113 C114 C115 C92 86.6(5) . . . . ? C113 C114 C115 C116 -23.5(5) . . . . ? C112 C113 C116 C117 -37.1(9) . . . . ? C114 C113 C116 C117 -142.8(7) . . . . ? C112 C113 C116 C118 -170.4(6) . . . . ? C114 C113 C116 C118 83.9(6) . . . . ? C112 C113 C116 C115 82.4(6) . . . . ? C114 C113 C116 C115 -23.3(5) . . . . ? C92 C115 C116 C117 43.8(8) . . . . ? C114 C115 C116 C117 149.9(6) . . . . ? C92 C115 C116 C113 -81.4(6) . . . . ? C114 C115 C116 C113 24.7(5) . . . . ? C92 C115 C116 C118 171.8(6) . . . . ? C114 C115 C116 C118 -82.1(6) . . . . ? C96 C95 N1 C91 -178.8(5) . . . . ? C94 C95 N1 C91 0.8(9) . . . . ? C96 C95 N1 Eu1 26.3(7) . . . . ? C94 C95 N1 Eu1 -154.1(5) . . . . ? C92 C91 N1 C95 -2.1(9) . . . . ? C92 C91 N1 Eu1 152.0(5) . . . . ? O1 Eu1 N1 C95 130.8(5) . . . . ? O4 Eu1 N1 C95 -3.5(6) . . . . ? O6 Eu1 N1 C95 -80.7(4) . . . . ? O2 Eu1 N1 C95 57.5(4) . . . . ? O3 Eu1 N1 C95 169.0(4) . . . . ? O5 Eu1 N1 C95 -148.2(4) . . . . ? N2 Eu1 N1 C95 -19.6(4) . . . . ? O1 Eu1 N1 C91 -24.2(4) . . . . ? O4 Eu1 N1 C91 -158.4(4) . . . . ? O6 Eu1 N1 C91 124.3(5) . . . . ? O2 Eu1 N1 C91 -97.4(5) . . . . ? O3 Eu1 N1 C91 14.1(7) . . . . ? O5 Eu1 N1 C91 56.8(5) . . . . ? N2 Eu1 N1 C91 -174.6(5) . . . . ? C99 C98 N2 C96 -2.3(9) . . . . ? C99 C98 N2 Eu1 -176.7(5) . . . . ? C97 C96 N2 C98 2.0(9) . . . . ? C95 C96 N2 C98 178.5(6) . . . . ? C97 C96 N2 Eu1 176.3(5) . . . . ? C95 C96 N2 Eu1 -7.1(7) . . . . ? O1 Eu1 N2 C98 150.5(4) . . . . ? O4 Eu1 N2 C98 19.1(5) . . . . ? O6 Eu1 N2 C98 -60.3(5) . . . . ? O2 Eu1 N2 C98 105.3(5) . . . . ? O3 Eu1 N2 C98 0.6(6) . . . . ? O5 Eu1 N2 C98 -111.6(5) . . . . ? N1 Eu1 N2 C98 -171.6(5) . . . . ? O1 Eu1 N2 C96 -23.9(6) . . . . ? O4 Eu1 N2 C96 -155.2(5) . . . . ? O6 Eu1 N2 C96 125.3(5) . . . . ? O2 Eu1 N2 C96 -69.1(5) . . . . ? O3 Eu1 N2 C96 -173.8(4) . . . . ? O5 Eu1 N2 C96 74.0(5) . . . . ? N1 Eu1 N2 C96 14.0(4) . . . . ? C100 C99 N3 C97 -177.0(6) . . . . ? C98 C99 N3 C97 0.7(10) . . . . ? C100 C99 N3 Eu2 5.0(9) . . . . ? C98 C99 N3 Eu2 -177.3(5) . . . . ? C96 C97 N3 C99 -1.1(9) . . . . ? C96 C97 N3 Eu2 176.9(5) . . . . ? O12 Eu2 N3 C99 69.1(5) . . . . ? O9 Eu2 N3 C99 165.7(4) . . . . ? O11 Eu2 N3 C99 25.4(6) . . . . ? O8 Eu2 N3 C99 -125.3(5) . . . . ? O10 Eu2 N3 C99 158.2(5) . . . . ? O7 Eu2 N3 C99 -70.5(5) . . . . ? N4 Eu2 N3 C99 -12.8(5) . . . . ? O12 Eu2 N3 C97 -108.9(5) . . . . ? O9 Eu2 N3 C97 -12.3(6) . . . . ? O11 Eu2 N3 C97 -152.6(4) . . . . ? O8 Eu2 N3 C97 56.7(4) . . . . ? O10 Eu2 N3 C97 -19.8(4) . . . . ? O7 Eu2 N3 C97 111.5(4) . . . . ? N4 Eu2 N3 C97 169.2(5) . . . . ? C103 C104 N4 C100 -0.9(9) . . . . ? C103 C104 N4 Eu2 -153.9(5) . . . . ? C101 C100 N4 C104 -0.1(10) . . . . ? C99 C100 N4 C104 -179.3(6) . . . . ? C101 C100 N4 Eu2 153.1(5) . . . . ? C99 C100 N4 Eu2 -26.1(7) . . . . ? O12 Eu2 N4 C104 99.4(4) . . . . ? O9 Eu2 N4 C104 -4.5(6) . . . . ? O11 Eu2 N4 C104 23.6(4) . . . . ? O8 Eu2 N4 C104 -125.6(4) . . . . ? O10 Eu2 N4 C104 160.5(4) . . . . ? O7 Eu2 N4 C104 -54.8(4) . . . . ? N3 Eu2 N4 C104 173.9(4) . . . . ? O12 Eu2 N4 C100 -54.8(4) . . . . ? O9 Eu2 N4 C100 -158.7(4) . . . . ? O11 Eu2 N4 C100 -130.6(4) . . . . ? O8 Eu2 N4 C100 80.1(4) . . . . ? O10 Eu2 N4 C100 6.3(5) . . . . ? O7 Eu2 N4 C100 151.0(4) . . . . ? N3 Eu2 N4 C100 19.6(4) . . . . ? C8 C7 O1 Eu1 -17.0(9) . . . . ? C6 C7 O1 Eu1 152.6(3) . . . . ? O4 Eu1 O1 C7 82.5(5) . . . . ? O6 Eu1 O1 C7 -140.5(4) . . . . ? O2 Eu1 O1 C7 20.1(4) . . . . ? O3 Eu1 O1 C7 138.1(5) . . . . ? O5 Eu1 O1 C7 -142.1(5) . . . . ? N1 Eu1 O1 C7 -60.0(5) . . . . ? N2 Eu1 O1 C7 -25.7(6) . . . . ? C8 C9 O2 Eu1 19.5(7) . . . . ? C10 C9 O2 Eu1 -164.3(3) . . . . ? O1 Eu1 O2 C9 -22.5(4) . . . . ? O4 Eu1 O2 C9 -158.9(5) . . . . ? O6 Eu1 O2 C9 142.2(4) . . . . ? O3 Eu1 O2 C9 -93.5(5) . . . . ? O5 Eu1 O2 C9 8.7(6) . . . . ? N1 Eu1 O2 C9 56.4(5) . . . . ? N2 Eu1 O2 C9 121.7(5) . . . . ? C23 C22 O3 Eu1 -26.7(8) . . . . ? C21 C22 O3 Eu1 151.6(3) . . . . ? O1 Eu1 O3 C22 -121.7(4) . . . . ? O4 Eu1 O3 C22 15.8(4) . . . . ? O6 Eu1 O3 C22 89.6(4) . . . . ? O2 Eu1 O3 C22 -57.2(4) . . . . ? O5 Eu1 O3 C22 158.0(4) . . . . ? N1 Eu1 O3 C22 -159.0(4) . . . . ? N2 Eu1 O3 C22 35.0(6) . . . . ? C23 C24 O4 Eu1 -11.9(9) . . . . ? C25 C24 O4 Eu1 167.6(3) . . . . ? O1 Eu1 O4 C24 63.9(5) . . . . ? O6 Eu1 O4 C24 -94.4(5) . . . . ? O2 Eu1 O4 C24 121.3(5) . . . . ? O3 Eu1 O4 C24 4.1(5) . . . . ? O5 Eu1 O4 C24 -49.1(5) . . . . ? N1 Eu1 O4 C24 -179.8(5) . . . . ? N2 Eu1 O4 C24 -165.2(5) . . . . ? C38 C37 O5 Eu1 -10.9(9) . . . . ? C36 C37 O5 Eu1 166.5(3) . . . . ? O1 Eu1 O5 C37 -166.9(5) . . . . ? O4 Eu1 O5 C37 -33.3(5) . . . . ? O6 Eu1 O5 C37 14.0(4) . . . . ? O2 Eu1 O5 C37 163.2(4) . . . . ? O3 Eu1 O5 C37 -83.8(4) . . . . ? N1 Eu1 O5 C37 116.3(5) . . . . ? N2 Eu1 O5 C37 64.9(5) . . . . ? C38 C39 O6 Eu1 10.4(9) . . . . ? C40 C39 O6 Eu1 -159.7(3) . . . . ? O1 Eu1 O6 C39 -15.6(6) . . . . ? O4 Eu1 O6 C39 131.6(5) . . . . ? O2 Eu1 O6 C39 -167.3(5) . . . . ? O3 Eu1 O6 C39 62.5(5) . . . . ? O5 Eu1 O6 C39 -13.9(5) . . . . ? N1 Eu1 O6 C39 -89.7(5) . . . . ? N2 Eu1 O6 C39 -146.2(5) . . . . ? C53 C52 O7 Eu2 11.5(10) . . . . ? C51 C52 O7 Eu2 -166.3(4) . . . . ? O12 Eu2 O7 C52 -160.6(5) . . . . ? O9 Eu2 O7 C52 85.5(6) . . . . ? O11 Eu2 O7 C52 165.2(6) . . . . ? O8 Eu2 O7 C52 -14.8(6) . . . . ? O10 Eu2 O7 C52 31.9(7) . . . . ? N3 Eu2 O7 C52 -67.6(6) . . . . ? N4 Eu2 O7 C52 -117.2(6) . . . . ? C53 C54 O8 Eu2 -7.4(10) . . . . ? C55 C54 O8 Eu2 171.7(4) . . . . ? O12 Eu2 O8 C54 163.0(5) . . . . ? O9 Eu2 O8 C54 -66.7(6) . . . . ? O11 Eu2 O8 C54 11.9(7) . . . . ? O10 Eu2 O8 C54 -133.6(6) . . . . ? O7 Eu2 O8 C54 12.0(6) . . . . ? N3 Eu2 O8 C54 143.7(6) . . . . ? N4 Eu2 O8 C54 88.0(6) . . . . ? C68 C67 O9 Eu2 17.6(9) . . . . ? C66 C67 O9 Eu2 -157.0(5) . . . . ? O12 Eu2 O9 C67 62.4(6) . . . . ? O11 Eu2 O9 C67 128.2(6) . . . . ? O8 Eu2 O9 C67 -82.5(6) . . . . ? O10 Eu2 O9 C67 -13.5(6) . . . . ? O7 Eu2 O9 C67 -154.1(6) . . . . ? N3 Eu2 O9 C67 -21.3(8) . . . . ? N4 Eu2 O9 C67 156.0(5) . . . . ? C68 C69 O10 Eu2 19.1(11) . . . . ? C70 C69 O10 Eu2 -172.0(3) . . . . ? O12 Eu2 O10 C69 -120.8(6) . . . . ? O9 Eu2 O10 C69 -6.0(6) . . . . ? O11 Eu2 O10 C69 -59.2(7) . . . . ? O8 Eu2 O10 C69 98.4(6) . . . . ? O7 Eu2 O10 C69 51.6(7) . . . . ? N3 Eu2 O10 C69 169.7(7) . . . . ? N4 Eu2 O10 C69 -178.2(6) . . . . ? C81 C82 O11 Eu2 -153.8(4) . . . . ? C83 C82 O11 Eu2 15.4(10) . . . . ? O12 Eu2 O11 C82 -19.1(6) . . . . ? O9 Eu2 O11 C82 -136.0(6) . . . . ? O8 Eu2 O11 C82 140.1(6) . . . . ? O10 Eu2 O11 C82 -85.6(6) . . . . ? O7 Eu2 O11 C82 140.0(6) . . . . ? N3 Eu2 O11 C82 23.4(7) . . . . ? N4 Eu2 O11 C82 57.7(6) . . . . ? C83 C84 O12 Eu2 -15.0(9) . . . . ? C85 C84 O12 Eu2 171.6(3) . . . . ? O9 Eu2 O12 C84 88.6(6) . . . . ? O11 Eu2 O12 C84 19.4(5) . . . . ? O8 Eu2 O12 C84 -145.7(5) . . . . ? O10 Eu2 O12 C84 155.1(6) . . . . ? O7 Eu2 O12 C84 -15.6(7) . . . . ? N3 Eu2 O12 C84 -126.4(6) . . . . ? N4 Eu2 O12 C84 -60.4(5) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.733 _refine_diff_density_min -1.491 _refine_diff_density_rms 0.083