# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Lu Tong-Bu' _publ_contact_author_email lutongbu@mail.sysu.edu.cn loop_ _publ_author_name 'Mei Zhang' 'Xiao-Dan Zheng' 'Long Jiang' 'Tong-Bu Lu' data_1a' _database_code_depnum_ccdc_archive 'CCDC 844268' #TrackingRef '.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C48 H74 Eu N11 O25' _chemical_formula_weight 1357.14 _chemical_absolute_configuration ad loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M 'P 3 1 2' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, -z' 'x, x-y, -z' '-x+y, y, -z' _cell_length_a 12.488(4) _cell_length_b 12.488(4) _cell_length_c 12.336(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 1666.1(12) _cell_formula_units_Z 1 _cell_measurement_temperature 333(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.29 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.353 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 702 _exptl_absorpt_coefficient_mu 1.022 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7099 _exptl_absorpt_correction_T_max 0.8295 _exptl_absorpt_process_details 'Higashi,T. (1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 333(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 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \W _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11050 _diffrn_reflns_av_R_equivalents 0.1572 _diffrn_reflns_av_sigmaI/netI 0.1095 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.26 _diffrn_reflns_theta_max 27.53 _reflns_number_total 2531 _reflns_number_gt 1737 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0255P)^2^+16.6952P] 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 0.14(6) _refine_ls_number_reflns 2531 _refine_ls_number_parameters 141 _refine_ls_number_restraints 23 _refine_ls_R_factor_all 0.1409 _refine_ls_R_factor_gt 0.1138 _refine_ls_wR_factor_ref 0.2472 _refine_ls_wR_factor_gt 0.2296 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_restrained_S_all 1.017 _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 Eu1 Eu 0.0000 0.0000 0.0000 0.0607(5) Uani 1 6 d S . . O1 O 0.1340(11) 0.1569(11) 0.1124(9) 0.098(3) Uani 1 1 d U . . O2 O 0.2415(12) 0.2883(12) 0.2394(11) 0.115(4) Uani 1 1 d U . . N1 N 0.3333 0.6667 0.319(2) 0.077(6) Uani 1 3 d S . . N2 N 0.0615(16) 0.3431(14) 0.2881(14) 0.077(4) Uani 1 1 d . . . H2 H 0.0872 0.3190 0.3476 0.092 Uiso 1 1 d R . . C1 C 0.2445(14) 0.5369(12) 0.3467(13) 0.075(4) Uani 1 1 d . . . H1A H 0.2896 0.4936 0.3600 0.091 Uiso 1 1 calc R . . H1B H 0.2021 0.5350 0.4131 0.091 Uiso 1 1 calc R . . C2 C 0.1538(15) 0.4726(14) 0.2630(13) 0.076(4) Uani 1 1 d . . . H2A H 0.1968 0.4739 0.1971 0.092 Uiso 1 1 calc R . . H2B H 0.1106 0.5176 0.2487 0.092 Uiso 1 1 calc R . . C5 C -0.060(2) 0.332(2) 0.315(2) 0.123(11) Uani 1 1 d . . . H5A H -0.0856 0.3622 0.2526 0.147 Uiso 1 1 calc R . . H5B H -0.1204 0.2454 0.3231 0.147 Uiso 1 1 calc R . . C6 C -0.0671(15) 0.3976(17) 0.4111(15) 0.088(5) Uani 1 1 d . . . C7 C -0.0696(15) 0.5057(19) 0.3982(16) 0.091(5) Uani 1 1 d . . . H7 H -0.0715 0.5325 0.3283 0.109 Uiso 1 1 calc R . . C8 C -0.0696(17) 0.3567(17) 0.5184(16) 0.101(6) Uani 1 1 d . . . H8 H -0.0713 0.2825 0.5309 0.121 Uiso 1 1 calc R . . C13 C 0.1485(19) 0.2338(19) 0.1867(17) 0.098(3) Uani 1 1 d U . . C14 C 0.0446(16) 0.2575(16) 0.1986(14) 0.097(3) Uani 1 1 d U . . H14A H -0.0308 0.1796 0.2110 0.116 Uiso 1 1 calc R . . H14B H 0.0347 0.2919 0.1313 0.116 Uiso 1 1 calc R . . N3 N 0.043(4) 0.131(2) 0.459(2) 0.03(15) Uiso 0.17 1 d PD . 1 O3 O -0.062(6) 0.062(6) 0.5000 0.03(6) Uiso 0.33 2 d SPD . 1 O4 O 0.075(7) 0.098(6) 0.375(6) 0.04(3) Uiso 0.17 1 d PD . 1 O5 O 0.1172(8) 0.2344(16) 0.5000 0.048(15) Uiso 0.33 2 d SPD . 1 N3' N 0.011(2) 0.146(4) 0.4493(13) 0.075(15) Uiso 0.17 1 d PD A 2 O3' O -0.0890(16) 0.0890(16) 0.5000 0.032(7) Uiso 0.33 2 d SPD A 2 O4' O 0.014(4) 0.133(12) 0.349(3) 0.050(2) Uiso 0.17 1 d PD A 2 O5' O 0.1082(13) 0.216(3) 0.5000 0.040(17) Uiso 0.33 2 d SPD . 2 O3W O 0.6667 0.3333 0.172(5) 0.040(18) Uiso 0.50 3 d SP . . O2W O 0.442(4) 0.305(5) 0.096(4) 0.037(16) Uiso 0.33 1 d P . . N4 N 0.3333 0.6667 0.0000 0.063(4) Uiso 1 6 d SD . . O6 O 0.2751(5) 0.5501(9) 0.0000 0.026(4) Uiso 1 2 d SD . . O1W O 0.146(2) 0.291(5) 0.5000 0.036(11) Uiso 0.33 2 d SP . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Eu1 0.0660(6) 0.0660(6) 0.0501(7) 0.000 0.000 0.0330(3) O1 0.105(4) 0.094(4) 0.099(4) -0.005(3) -0.005(3) 0.053(3) O2 0.111(4) 0.116(5) 0.115(5) -0.016(4) -0.018(4) 0.055(3) N1 0.065(8) 0.065(8) 0.102(18) 0.000 0.000 0.032(4) N2 0.063(8) 0.076(9) 0.073(10) 0.002(7) 0.010(7) 0.021(7) C1 0.076(10) 0.053(8) 0.083(11) 0.001(7) -0.018(8) 0.021(7) C2 0.075(10) 0.066(9) 0.073(10) -0.002(8) 0.012(8) 0.024(8) C5 0.090(16) 0.104(18) 0.11(2) -0.015(14) -0.020(14) -0.002(13) C6 0.071(10) 0.078(11) 0.083(12) -0.009(9) -0.008(8) 0.013(8) C7 0.087(11) 0.120(15) 0.076(12) 0.015(11) 0.005(9) 0.060(11) C8 0.107(14) 0.070(11) 0.091(14) 0.006(10) -0.004(11) 0.019(10) C13 0.102(4) 0.096(4) 0.098(4) -0.007(3) -0.006(3) 0.050(3) C14 0.101(4) 0.093(5) 0.095(5) -0.008(3) -0.002(3) 0.047(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 Eu1 O1 2.298(11) 4 ? Eu1 O1 2.298(11) . ? Eu1 O1 2.298(11) 2 ? Eu1 O1 2.298(11) 6 ? Eu1 O1 2.298(11) 3 ? Eu1 O1 2.298(11) 5 ? O1 C13 1.27(2) . ? O2 C13 1.20(2) . ? N1 C1 1.475(14) 3_565 ? N1 C1 1.475(14) . ? N1 C1 1.475(14) 2_665 ? N2 C2 1.48(2) . ? N2 C14 1.48(2) . ? N2 C5 1.49(2) . ? N2 H2 0.9100 . ? C1 C2 1.44(2) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C5 C6 1.47(3) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 C7 1.37(2) . ? C6 C8 1.41(2) . ? C7 C8 1.33(3) 5_566 ? C7 H7 0.9300 . ? C8 C7 1.33(3) 5_566 ? C8 H8 0.9300 . ? C13 C14 1.48(3) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? N3 N3 1.16(7) 6_556 ? N3 O4 1.255(11) . ? N3 O5 1.258(10) . ? N3 O3 1.259(10) . ? N3 O3 1.69(12) 3 ? O3 N3 1.247(10) 4_556 ? O3 N3 1.69(12) 2 ? O3 N3 1.70(12) 6_556 ? O3 O4 1.79(10) 2 ? O3 O4 1.79(10) 6_556 ? O4 O3 1.79(10) 3 ? O5 N3 1.258(10) 6_556 ? N3' O4' 1.246(10) . ? N3' O3' 1.257(10) . ? N3' O5' 1.266(10) . ? O3' N3' 1.224(10) 4_556 ? O5' N3' 1.300(10) 6_556 ? N4 O6 1.261(10) 3_565 ? N4 O6 1.261(10) . ? N4 O6 1.261(10) 2_665 ? O1W N3 1.86(5) 6_556 ? 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 O1 Eu1 O1 167.6(8) 4 . ? O1 Eu1 O1 84.8(6) 4 2 ? O1 Eu1 O1 87.4(4) . 2 ? O1 Eu1 O1 87.4(4) 4 6 ? O1 Eu1 O1 84.8(6) . 6 ? O1 Eu1 O1 101.8(7) 2 6 ? O1 Eu1 O1 101.8(7) 4 3 ? O1 Eu1 O1 87.4(4) . 3 ? O1 Eu1 O1 87.4(4) 2 3 ? O1 Eu1 O1 167.6(8) 6 3 ? O1 Eu1 O1 87.4(4) 4 5 ? O1 Eu1 O1 101.8(7) . 5 ? O1 Eu1 O1 167.6(8) 2 5 ? O1 Eu1 O1 87.4(4) 6 5 ? O1 Eu1 O1 84.8(6) 3 5 ? C13 O1 Eu1 147.8(13) . . ? C1 N1 C1 114.8(8) 3_565 . ? C1 N1 C1 114.8(8) 3_565 2_665 ? C1 N1 C1 114.8(8) . 2_665 ? C2 N2 C14 112.7(14) . . ? C2 N2 C5 110.2(17) . . ? C14 N2 C5 109.2(15) . . ? C2 N2 H2 108.6 . . ? C14 N2 H2 108.1 . . ? C5 N2 H2 107.8 . . ? C2 C1 N1 113.3(14) . . ? C2 C1 H1A 108.9 . . ? N1 C1 H1A 109.0 . . ? C2 C1 H1B 108.9 . . ? N1 C1 H1B 108.9 . . ? H1A C1 H1B 107.7 . . ? C1 C2 N2 115.2(14) . . ? C1 C2 H2A 108.4 . . ? N2 C2 H2A 108.5 . . ? C1 C2 H2B 108.5 . . ? N2 C2 H2B 108.5 . . ? H2A C2 H2B 107.5 . . ? C6 C5 N2 117.8(18) . . ? C6 C5 H5A 107.8 . . ? N2 C5 H5A 107.7 . . ? C6 C5 H5B 108.0 . . ? N2 C5 H5B 108.0 . . ? H5A C5 H5B 107.2 . . ? C7 C6 C8 117.1(18) . . ? C7 C6 C5 119(2) . . ? C8 C6 C5 124(2) . . ? C8 C7 C6 122.9(18) 5_566 . ? C8 C7 H7 118.6 5_566 . ? C6 C7 H7 118.5 . . ? C7 C8 C6 120.0(19) 5_566 . ? C7 C8 H8 120.0 5_566 . ? C6 C8 H8 120.0 . . ? O2 C13 O1 123(2) . . ? O2 C13 C14 122.0(18) . . ? O1 C13 C14 114.5(18) . . ? C13 C14 N2 113.5(16) . . ? C13 C14 H14A 108.9 . . ? N2 C14 H14A 108.9 . . ? C13 C14 H14B 108.9 . . ? N2 C14 H14B 108.9 . . ? H14A C14 H14B 107.7 . . ? N3 N3 O4 119(7) 6_556 . ? N3 N3 O5 62.7(19) 6_556 . ? O4 N3 O5 118.6(12) . . ? N3 N3 O3 89(6) 6_556 . ? O4 N3 O3 119.1(13) . . ? O5 N3 O3 122.3(13) . . ? N3 N3 O3 48(4) 6_556 3 ? O4 N3 O3 73(5) . 3 ? O5 N3 O3 95(6) . 3 ? O3 N3 O3 101(9) . 3 ? N3 O3 N3 146(8) 4_556 . ? N3 O3 N3 43(3) 4_556 2 ? N3 O3 N3 116(6) . 2 ? N3 O3 N3 116(6) 4_556 6_556 ? N3 O3 N3 43(3) . 6_556 ? N3 O3 N3 119(10) 2 6_556 ? N3 O3 O4 84(3) 4_556 2 ? N3 O3 O4 86(3) . 2 ? N3 O3 O4 42(3) 2 2 ? N3 O3 O4 117(9) 6_556 2 ? N3 O3 O4 86(3) 4_556 6_556 ? N3 O3 O4 84(3) . 6_556 ? N3 O3 O4 117(9) 2 6_556 ? N3 O3 O4 42(2) 6_556 6_556 ? O4 O3 O4 147(10) 2 6_556 ? N3 O4 O3 65(5) . 3 ? N3 O5 N3 55(4) . 6_556 ? O4' N3' O3' 120.0(13) . . ? O4' N3' O5' 120.3(13) . . ? O3' N3' O5' 119.7(12) . . ? N3' O3' N3' 139(6) . 4_556 ? N3' O5' N3' 102(5) . 6_556 ? O6 N4 O6 120.0 3_565 . ? O6 N4 O6 120.000(2) 3_565 2_665 ? O6 N4 O6 120.0 . 2_665 ? 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 O1 Eu1 O1 C13 34(2) 4 . . . ? O1 Eu1 O1 C13 -17(2) 2 . . . ? O1 Eu1 O1 C13 85(2) 6 . . . ? O1 Eu1 O1 C13 -104(2) 3 . . . ? O1 Eu1 O1 C13 172(3) 5 . . . ? C1 N1 C1 C2 86(3) 3_565 . . . ? C1 N1 C1 C2 -137.4(18) 2_665 . . . ? N1 C1 C2 N2 -178.9(14) . . . . ? C14 N2 C2 C1 -132.3(17) . . . . ? C5 N2 C2 C1 105(2) . . . . ? C2 N2 C5 C6 -64(3) . . . . ? C14 N2 C5 C6 172.0(18) . . . . ? N2 C5 C6 C7 104(3) . . . . ? N2 C5 C6 C8 -75(3) . . . . ? C8 C6 C7 C8 3(2) . . . 5_566 ? C5 C6 C7 C8 -176.6(19) . . . 5_566 ? C7 C6 C8 C7 -3(2) . . . 5_566 ? C5 C6 C8 C7 177(2) . . . 5_566 ? Eu1 O1 C13 O2 164.6(15) . . . . ? Eu1 O1 C13 C14 -19(3) . . . . ? O2 C13 C14 N2 -6(3) . . . . ? O1 C13 C14 N2 177.6(16) . . . . ? C2 N2 C14 C13 74(2) . . . . ? C5 N2 C14 C13 -163(2) . . . . ? N3 N3 O3 N3 -63(3) 6_556 . . 4_556 ? O4 N3 O3 N3 60(3) . . . 4_556 ? O5 N3 O3 N3 -120(3) . . . 4_556 ? O3 N3 O3 N3 -16.4(12) 3 . . 4_556 ? N3 N3 O3 N3 -106(9) 6_556 . . 2 ? O4 N3 O3 N3 17(6) . . . 2 ? O5 N3 O3 N3 -163(6) . . . 2 ? O3 N3 O3 N3 -59(5) 3 . . 2 ? O4 N3 O3 N3 123(4) . . . 6_556 ? O5 N3 O3 N3 -57(4) . . . 6_556 ? O3 N3 O3 N3 46(5) 3 . . 6_556 ? N3 N3 O3 O4 -137(9) 6_556 . . 2 ? O4 N3 O3 O4 -14(7) . . . 2 ? O5 N3 O3 O4 166(7) . . . 2 ? O3 N3 O3 O4 -91(5) 3 . . 2 ? N3 N3 O3 O4 11(3) 6_556 . . 6_556 ? O4 N3 O3 O4 134(7) . . . 6_556 ? O5 N3 O3 O4 -46(7) . . . 6_556 ? O3 N3 O3 O4 58(7) 3 . . 6_556 ? N3 N3 O4 O3 14(5) 6_556 . . 3 ? O5 N3 O4 O3 86(8) . . . 3 ? O3 N3 O4 O3 -93(8) . . . 3 ? O4 N3 O5 N3 -109(8) . . . 6_556 ? O3 N3 O5 N3 70(8) . . . 6_556 ? O3 N3 O5 N3 -36(2) 3 . . 6_556 ? O4' N3' O3' N3' 94(5) . . . 4_556 ? O5' N3' O3' N3' -87(5) . . . 4_556 ? O4' N3' O5' N3' -107(4) . . . 6_556 ? O3' N3' O5' N3' 74(4) . . . 6_556 ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 27.53 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.981 _refine_diff_density_min -1.002 _refine_diff_density_rms 0.137 # start Validation Reply Form _vrf_PLAT430_1a' ; PROBLEM: Type_2 Test for short non-bonding inter D...A contacts. RESPONSE: Because of the disorderd water molecules, the hydrogen atoms have not been added. ; # end Validation Reply Form # Attachment 'web_deposit_cif_file_0_ZhengXiao-Dan_1315997907.1a.cif' data_1a _database_code_depnum_ccdc_archive 'CCDC 844269' #TrackingRef 'web_deposit_cif_file_0_ZhengXiao-Dan_1315997907.1a.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C48 H94 Eu N11 O35' _chemical_formula_weight 1537.30 _chemical_absolute_configuration ad 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) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 12.139(2) _cell_length_b 21.571(4) _cell_length_c 12.611(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.351(4) _cell_angle_gamma 90.00 _cell_volume 3302.3(10) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.29 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.546 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1604 _exptl_absorpt_coefficient_mu 1.052 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7163 _exptl_absorpt_correction_T_max 0.7502 _exptl_absorpt_process_details 'Higashi,T. (1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \W _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27555 _diffrn_reflns_av_R_equivalents 0.0392 _diffrn_reflns_av_sigmaI/netI 0.0681 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.99 _diffrn_reflns_theta_max 27.48 _reflns_number_total 13642 _reflns_number_gt 12437 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0738P)^2^+2.1363P] 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 0.022(11) _refine_ls_number_reflns 13642 _refine_ls_number_parameters 892 _refine_ls_number_restraints 171 _refine_ls_R_factor_all 0.0527 _refine_ls_R_factor_gt 0.0468 _refine_ls_wR_factor_ref 0.1340 _refine_ls_wR_factor_gt 0.1261 _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_restrained_S_all 1.115 _refine_ls_shift/su_max 0.002 _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 0.3536(5) 0.3862(3) 0.3490(5) 0.0330(13) Uani 1 1 d . . . H1A H 0.3567 0.4314 0.3627 0.040 Uiso 1 1 calc R . . H1B H 0.3764 0.3643 0.4145 0.040 Uiso 1 1 calc R . . C2 C 0.4287(5) 0.3701(3) 0.2614(5) 0.0360(14) Uani 1 1 d . . . H2A H 0.4074 0.3934 0.1969 0.043 Uiso 1 1 calc R . . H2B H 0.4225 0.3252 0.2456 0.043 Uiso 1 1 calc R . . C3 C 0.2106(5) 0.3044(3) 0.3546(5) 0.0276(12) Uani 1 1 d . . . H3A H 0.1680 0.3063 0.4212 0.033 Uiso 1 1 calc R . . H3B H 0.2787 0.2804 0.3680 0.033 Uiso 1 1 calc R . . C4 C 0.1428(5) 0.2735(3) 0.2685(5) 0.0294(12) Uani 1 1 d . . . H4A H 0.1883 0.2686 0.2042 0.035 Uiso 1 1 calc R . . H4B H 0.0793 0.3003 0.2501 0.035 Uiso 1 1 calc R . . C5 C 0.1573(5) 0.4134(3) 0.3465(5) 0.0290(12) Uani 1 1 d . . . H5A H 0.1797 0.4351 0.4123 0.035 Uiso 1 1 calc R . . H5B H 0.0854 0.3931 0.3589 0.035 Uiso 1 1 calc R . . C6 C 0.1472(6) 0.4593(3) 0.2563(5) 0.0391(16) Uani 1 1 d . . . H6A H 0.1288 0.4372 0.1897 0.047 Uiso 1 1 calc R . . H6B H 0.2183 0.4810 0.2463 0.047 Uiso 1 1 calc R . . C7 C 0.2613(4) 0.3055(2) 0.6497(4) 0.0205(10) Uani 1 1 d . . . H7A H 0.3029 0.3029 0.5826 0.025 Uiso 1 1 calc R . . H7B H 0.1893 0.2848 0.6392 0.025 Uiso 1 1 calc R . . C8 C 0.3255(5) 0.2733(2) 0.7383(4) 0.0231(11) Uani 1 1 d . . . H8A H 0.3975 0.2942 0.7480 0.028 Uiso 1 1 calc R . . H8B H 0.2842 0.2771 0.8055 0.028 Uiso 1 1 calc R . . C9 C 0.1338(4) 0.3931(3) 0.6550(5) 0.0230(11) Uani 1 1 d . . . H9A H 0.1056 0.3734 0.5893 0.028 Uiso 1 1 calc R . . H9B H 0.1353 0.4385 0.6442 0.028 Uiso 1 1 calc R . . C10 C 0.0599(5) 0.3772(3) 0.7468(5) 0.0327(14) Uani 1 1 d . . . H10A H 0.0582 0.3316 0.7555 0.039 Uiso 1 1 calc R . . H10B H 0.0918 0.3952 0.8125 0.039 Uiso 1 1 calc R . . C11 C 0.3317(4) 0.4122(2) 0.6465(4) 0.0201(10) Uani 1 1 d . . . H11A H 0.3101 0.4340 0.5806 0.024 Uiso 1 1 calc R . . H11B H 0.3997 0.3884 0.6325 0.024 Uiso 1 1 calc R . . C12 C 0.3525(5) 0.4590(2) 0.7349(4) 0.0209(10) Uani 1 1 d . . . H12A H 0.2836 0.4820 0.7492 0.025 Uiso 1 1 calc R . . H12B H 0.3738 0.4367 0.8005 0.025 Uiso 1 1 calc R . . C13 C 0.6143(6) 0.3288(3) 0.3167(6) 0.0409(16) Uani 1 1 d . . . H13A H 0.6916 0.3411 0.3308 0.049 Uiso 1 1 calc R . . H13B H 0.6138 0.3012 0.2540 0.049 Uiso 1 1 calc R . . C14 C 0.5717(5) 0.2935(3) 0.4107(5) 0.0309(13) Uani 1 1 d . . . C15 C 0.5092(5) 0.2410(3) 0.3984(5) 0.0298(12) Uani 1 1 d . . . H15 H 0.4914 0.2268 0.3290 0.036 Uiso 1 1 calc R . . C16 C 0.4715(5) 0.2080(3) 0.4857(5) 0.0286(12) Uani 1 1 d . . . H16 H 0.4274 0.1721 0.4757 0.034 Uiso 1 1 calc R . . C17 C 0.4982(5) 0.2275(3) 0.5866(5) 0.0267(12) Uani 1 1 d . . . C18 C 0.5641(5) 0.2812(3) 0.6002(5) 0.0327(13) Uani 1 1 d . . . H18 H 0.5836 0.2950 0.6694 0.039 Uiso 1 1 calc R . . C19 C 0.5995(5) 0.3132(3) 0.5131(5) 0.0357(14) Uani 1 1 d . . . H19 H 0.6435 0.3493 0.5223 0.043 Uiso 1 1 calc R . . C20 C 0.4612(6) 0.1916(3) 0.6829(5) 0.0279(14) Uani 1 1 d . . . H20A H 0.4675 0.1467 0.6679 0.034 Uiso 1 1 calc R . . H20B H 0.5110 0.2012 0.7431 0.034 Uiso 1 1 calc R . . C21 C -0.0191(6) 0.2116(3) 0.3266(5) 0.0388(15) Uani 1 1 d . . . H21A H -0.0455 0.1685 0.3352 0.047 Uiso 1 1 calc R . . H21B H -0.0586 0.2299 0.2653 0.047 Uiso 1 1 calc R . . C22 C -0.0474(5) 0.2481(3) 0.4251(5) 0.0306(13) Uani 1 1 d . . . C23 C -0.0885(5) 0.3080(3) 0.4168(6) 0.0415(17) Uani 1 1 d . . . H23 H -0.0976 0.3266 0.3490 0.050 Uiso 1 1 calc R . . C24 C -0.1163(5) 0.3406(3) 0.5076(7) 0.048(2) Uani 1 1 d . . . H24 H -0.1428 0.3819 0.5010 0.057 Uiso 1 1 calc R . . C25 C -0.1065(5) 0.3147(3) 0.6068(6) 0.0348(14) Uani 1 1 d . . . C26 C -0.0658(5) 0.2543(3) 0.6141(5) 0.0327(13) Uani 1 1 d . . . H26 H -0.0583 0.2354 0.6818 0.039 Uiso 1 1 calc R . . C27 C -0.0361(5) 0.2216(3) 0.5246(5) 0.0310(12) Uani 1 1 d . . . H27 H -0.0079 0.1807 0.5313 0.037 Uiso 1 1 calc R . . C28 C -0.1376(6) 0.3499(3) 0.7036(7) 0.047(2) Uani 1 1 d . . . H28A H -0.1440 0.3206 0.7636 0.056 Uiso 1 1 calc R . . H28B H -0.2109 0.3689 0.6920 0.056 Uiso 1 1 calc R . . C29 C 0.1028(7) 0.5693(3) 0.3114(7) 0.0407(17) Uani 1 1 d . . . H29A H 0.0410 0.5980 0.3258 0.049 Uiso 1 1 calc R . . H29B H 0.1440 0.5860 0.2502 0.049 Uiso 1 1 calc R . . C30 C 0.1787(5) 0.5683(3) 0.4073(5) 0.0312(13) Uani 1 1 d . . . C31 C 0.1367(6) 0.5654(3) 0.5095(6) 0.0392(16) Uani 1 1 d . . . H31 H 0.0593 0.5639 0.5201 0.047 Uiso 1 1 calc R . . C32 C 0.2076(6) 0.5646(3) 0.5956(6) 0.0362(15) Uani 1 1 d . . . H32 H 0.1782 0.5624 0.6651 0.043 Uiso 1 1 calc R . . C33 C 0.3207(5) 0.5670(3) 0.5825(5) 0.0283(12) Uani 1 1 d . . . C34 C 0.3639(5) 0.5692(3) 0.4789(5) 0.0313(13) Uani 1 1 d . . . H34 H 0.4413 0.5700 0.4681 0.038 Uiso 1 1 calc R . . C35 C 0.2922(6) 0.5700(3) 0.3936(5) 0.0318(13) Uani 1 1 d . . . H35 H 0.3211 0.5718 0.3238 0.038 Uiso 1 1 calc R . . C36 C 0.3988(6) 0.5678(3) 0.6760(6) 0.0324(14) Uani 1 1 d . . . H36A H 0.3605 0.5861 0.7377 0.039 Uiso 1 1 calc R . . H36B H 0.4621 0.5949 0.6591 0.039 Uiso 1 1 calc R . . C37 C 0.6063(6) 0.4210(3) 0.2052(6) 0.0390(16) Uani 1 1 d . . . H37A H 0.5921 0.4006 0.1362 0.047 Uiso 1 1 calc R . . H37B H 0.6868 0.4200 0.2187 0.047 Uiso 1 1 calc R . . C38 C 0.5681(5) 0.4876(3) 0.1996(5) 0.0366(14) Uani 1 1 d . . . C39 C 0.1257(6) 0.1618(3) 0.2215(5) 0.0393(16) Uani 1 1 d . . . H39A H 0.0801 0.1246 0.2354 0.047 Uiso 1 1 calc R . . H39B H 0.1056 0.1778 0.1504 0.047 Uiso 1 1 calc R . . C40 C 0.2434(7) 0.1439(4) 0.2223(5) 0.0496(19) Uani 1 1 d . . . C41 C -0.0212(7) 0.5159(4) 0.1895(7) 0.057(2) Uani 1 1 d U . . H41A H 0.0223 0.5222 0.1242 0.068 Uiso 1 1 calc R . . H41B H -0.0655 0.5538 0.2015 0.068 Uiso 1 1 calc R . . C42 C -0.0983(7) 0.4610(4) 0.1735(7) 0.054(2) Uani 1 1 d U . . C43 C 0.3201(5) 0.1657(3) 0.8090(4) 0.0252(11) Uani 1 1 d . . . H43A H 0.3568 0.1835 0.8723 0.030 Uiso 1 1 calc R . . H43B H 0.3515 0.1240 0.7968 0.030 Uiso 1 1 calc R . . C44 C 0.1982(4) 0.1595(2) 0.8306(4) 0.0226(10) Uani 1 1 d . . . C45 C -0.0952(8) 0.4321(4) 0.8309(10) 0.085(4) Uani 1 1 d . . . H45A H -0.0726 0.4081 0.8943 0.102 Uiso 1 1 calc R . . H45B H -0.1767 0.4347 0.8299 0.102 Uiso 1 1 calc R . . C46 C -0.0462(7) 0.4973(4) 0.8365(9) 0.069(3) Uani 1 1 d . . . C47 C 0.5195(5) 0.5138(3) 0.7974(4) 0.0237(11) Uani 1 1 d . . . H47A H 0.4765 0.5241 0.8615 0.028 Uiso 1 1 calc R . . H47B H 0.5678 0.5495 0.7816 0.028 Uiso 1 1 calc R . . C48 C 0.5911(5) 0.4573(3) 0.8209(4) 0.0238(11) Uani 1 1 d . . . Eu1 Eu 0.743075(16) 0.54237(3) -0.003875(14) 0.01751(8) Uani 1 1 d . . . N1 N 0.2386(4) 0.3678(2) 0.3189(4) 0.0270(10) Uani 1 1 d . . . N2 N 0.5482(5) 0.3857(3) 0.2917(5) 0.0356(15) Uani 1 1 d . . . H2C H 0.5470 0.4105 0.3520 0.043 Uiso 1 1 calc R . . N3 N 0.1011(5) 0.2104(2) 0.3035(4) 0.0288(11) Uani 1 1 d . . . H3C H 0.1382 0.1997 0.3656 0.035 Uiso 1 1 calc R . . N4 N 0.0561(6) 0.5069(2) 0.2815(6) 0.052(2) Uani 1 1 d . . . H4C H 0.0157 0.4920 0.3386 0.063 Uiso 1 1 calc R . . N5 N 0.2444(4) 0.3705(2) 0.6786(4) 0.0204(9) Uani 1 1 d . . . N6 N 0.3442(4) 0.2060(2) 0.7144(3) 0.0228(9) Uani 1 1 d . . . H6C H 0.2975 0.1944 0.6592 0.027 Uiso 1 1 calc R . . N7 N -0.0564(5) 0.4005(3) 0.7338(6) 0.056(2) Uani 1 1 d . . . H7C H -0.0565 0.4295 0.6793 0.067 Uiso 1 1 calc R . . N8 N 0.4418(4) 0.5043(2) 0.7065(4) 0.0222(10) Uani 1 1 d . . . H8C H 0.4812 0.4883 0.6497 0.027 Uiso 1 1 calc R . . N9 N 0.6232(6) 0.4740(4) 0.5060(6) 0.0545(17) Uani 1 1 d . . . N10 N 0.1920(5) 0.1300(2) 0.5258(4) 0.0391(12) Uani 1 1 d . . . N11 N 0.2340(7) 0.3733(5) 0.9973(5) 0.061(2) Uani 1 1 d . . . O1 O 0.6227(4) 0.5208(2) 0.1335(4) 0.0463(13) Uani 1 1 d . . . O2 O 0.4930(5) 0.5059(3) 0.2551(4) 0.0492(13) Uani 1 1 d . . . O3 O 0.3094(5) 0.1698(3) 0.2821(5) 0.085(2) Uani 1 1 d . . . O4 O 0.2680(5) 0.1021(3) 0.1548(4) 0.0612(17) Uani 1 1 d . . . O5 O -0.0889(6) 0.4144(3) 0.2301(6) 0.074(2) Uani 1 1 d U . . O6 O -0.1638(6) 0.4675(3) 0.0956(5) 0.0468(15) Uani 1 1 d U . . O7 O 0.1301(4) 0.1870(2) 0.7768(4) 0.0379(11) Uani 1 1 d . . . O8 O 0.1777(4) 0.12222(19) 0.9054(4) 0.0250(10) Uani 1 1 d . . . O9 O 0.0258(5) 0.5145(3) 0.7782(6) 0.089(3) Uani 1 1 d . . . O10 O -0.0863(4) 0.5302(2) 0.9129(4) 0.0541(15) Uani 1 1 d . . . O11 O 0.5833(4) 0.4102(2) 0.7655(4) 0.0363(11) Uani 1 1 d . . . O12 O 0.6571(4) 0.4644(2) 0.8994(3) 0.0261(9) Uani 1 1 d . . . O13 O 0.6510(8) 0.5093(4) 0.5757(6) 0.108(3) Uani 1 1 d . . . O14 O 0.6937(4) 0.4526(2) 0.4390(4) 0.0539(13) Uani 1 1 d . . . O15 O 0.5306(4) 0.4573(3) 0.5023(4) 0.0517(13) Uani 1 1 d . . . O16 O 0.2165(4) 0.1852(2) 0.5174(4) 0.0420(11) Uani 1 1 d . . . O17 O 0.1261(4) 0.1065(2) 0.4577(4) 0.0462(12) Uani 1 1 d . . . O18 O 0.2313(7) 0.0996(3) 0.5974(5) 0.078(2) Uani 1 1 d . . . O19 O 0.1541(9) 0.4076(5) 1.0004(7) 0.116(4) Uani 1 1 d . . . O20 O 0.3263(8) 0.3943(4) 0.9973(6) 0.087(3) Uani 1 1 d . . . O21 O 0.2210(7) 0.3160(4) 0.9973(4) 0.0755(19) Uani 1 1 d . . . O1W O 0.5729(4) 0.6039(2) -0.0108(3) 0.0402(10) Uani 1 1 d U . . O2W O 0.3977(4) 0.5953(3) 0.1272(4) 0.0504(13) Uani 1 1 d U . . O3W O 0.2934(7) 0.5332(4) 0.9694(6) 0.100(2) Uani 1 1 d U . . O4W O 0.7379(6) 0.2008(3) 0.1758(6) 0.0749(19) Uani 1 1 d U . . O5W O 0.7291(5) 0.2009(3) 0.8253(5) 0.0624(16) Uani 1 1 d U . . O6W O 0.4918(5) 0.6943(3) 0.8654(4) 0.0604(15) Uani 1 1 d U . . O7W O 0.1227(7) 0.6099(3) 0.9168(7) 0.095(2) Uani 1 1 d U . . O8W O 0.9388(6) 0.1778(4) 0.9088(6) 0.089(2) Uani 1 1 d U . . O9W O 0.6621(9) 0.3166(5) 0.9090(8) 0.105(3) Uani 1 1 d U . . O10W O 0.8141(10) 0.3177(5) 0.1022(9) 0.123(3) Uani 1 1 d U . . O11A O 0.4644(9) 0.2749(5) -0.0269(9) 0.074(3) Uani 0.70 1 d PU . . O11B O 0.4853(19) 0.3028(11) 0.0506(18) 0.061(4) Uani 0.30 1 d PU . . O12A O 1.0074(18) 0.2733(10) 0.0409(19) 0.079(4) Uani 0.40 1 d PU . . O12B O 0.9845(12) 0.2968(7) -0.0388(13) 0.086(3) Uani 0.60 1 d PU . . O13A O 0.8990(16) 0.4959(9) 0.3882(14) 0.094(3) Uani 0.50 1 d PU . . O13B O 0.9095(17) 0.4896(9) 0.4425(16) 0.093(3) Uani 0.50 1 d PU . . O14A O 0.9184(16) 0.4828(9) 0.5100(16) 0.092(3) Uani 0.50 1 d PU . . O14B O 0.8381(13) 0.4905(6) 0.6543(12) 0.083(4) Uani 0.50 1 d PU . . 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 0.030(3) 0.035(3) 0.033(3) 0.004(2) 0.000(2) -0.006(3) C2 0.030(3) 0.035(3) 0.042(4) 0.009(3) 0.002(3) -0.001(3) C3 0.020(3) 0.033(3) 0.029(3) 0.006(2) -0.002(2) 0.003(2) C4 0.026(3) 0.029(3) 0.034(3) 0.001(2) 0.000(2) -0.003(2) C5 0.024(3) 0.027(3) 0.037(3) 0.003(2) 0.000(2) 0.006(2) C6 0.041(4) 0.034(3) 0.042(4) 0.006(3) -0.018(3) -0.006(3) C7 0.020(3) 0.014(2) 0.027(3) -0.0015(18) -0.0045(19) -0.0027(19) C8 0.026(3) 0.019(3) 0.024(3) 0.0015(19) -0.003(2) 0.001(2) C9 0.013(2) 0.021(3) 0.036(3) -0.003(2) -0.001(2) 0.001(2) C10 0.024(3) 0.031(3) 0.043(4) -0.012(3) 0.005(3) -0.006(2) C11 0.017(2) 0.021(3) 0.022(3) -0.0009(18) 0.0019(19) -0.006(2) C12 0.021(3) 0.021(3) 0.021(3) -0.0001(19) -0.0029(19) -0.004(2) C13 0.034(4) 0.050(4) 0.040(4) 0.016(3) 0.011(3) 0.003(3) C14 0.021(3) 0.030(3) 0.042(3) 0.012(2) 0.005(2) 0.002(2) C15 0.027(3) 0.029(3) 0.033(3) 0.004(2) 0.003(2) 0.011(2) C16 0.023(3) 0.018(3) 0.044(3) 0.004(2) 0.002(2) 0.007(2) C17 0.020(3) 0.026(3) 0.034(3) 0.010(2) 0.001(2) 0.008(2) C18 0.024(3) 0.043(4) 0.032(3) 0.006(2) -0.005(2) -0.001(3) C19 0.023(3) 0.033(3) 0.052(4) 0.017(3) -0.005(3) -0.006(2) C20 0.022(3) 0.025(3) 0.036(3) 0.012(2) -0.003(3) 0.009(2) C21 0.034(4) 0.042(4) 0.040(4) 0.001(3) -0.003(3) -0.010(3) C22 0.013(3) 0.034(3) 0.045(3) 0.006(2) -0.002(2) -0.011(2) C23 0.013(3) 0.048(4) 0.064(5) 0.030(3) 0.005(3) 0.006(3) C24 0.022(3) 0.025(3) 0.097(6) 0.019(3) 0.022(3) 0.013(3) C25 0.018(3) 0.018(3) 0.069(4) -0.009(3) 0.006(3) -0.005(2) C26 0.027(3) 0.022(3) 0.049(4) -0.002(2) 0.000(3) 0.002(2) C27 0.033(3) 0.018(3) 0.043(3) 0.000(2) 0.000(3) -0.003(2) C28 0.026(4) 0.022(3) 0.092(6) -0.024(3) 0.018(3) -0.011(3) C29 0.031(4) 0.019(3) 0.072(5) 0.008(3) -0.024(3) 0.005(3) C30 0.024(3) 0.019(2) 0.051(4) 0.003(2) -0.013(3) -0.001(2) C31 0.023(3) 0.028(3) 0.067(5) 0.015(3) 0.002(3) 0.008(2) C32 0.031(3) 0.029(3) 0.049(4) 0.012(2) 0.009(3) 0.010(2) C33 0.031(3) 0.018(2) 0.036(3) 0.007(2) -0.002(2) -0.003(2) C34 0.019(3) 0.033(3) 0.042(4) 0.003(2) 0.002(2) -0.009(2) C35 0.034(3) 0.026(3) 0.034(3) 0.002(2) -0.005(3) -0.008(3) C36 0.039(4) 0.016(3) 0.042(4) -0.003(2) -0.008(3) -0.005(3) C37 0.041(4) 0.035(4) 0.042(4) 0.011(3) 0.006(3) -0.015(3) C38 0.031(3) 0.040(4) 0.039(3) 0.009(3) 0.009(3) -0.001(3) C39 0.049(4) 0.045(4) 0.024(3) -0.009(3) -0.012(3) 0.002(3) C40 0.056(5) 0.058(4) 0.034(3) -0.018(3) -0.017(3) 0.025(4) C41 0.051(4) 0.041(3) 0.077(4) 0.014(3) -0.038(3) 0.000(3) C42 0.048(4) 0.039(3) 0.074(4) 0.015(3) -0.031(3) -0.004(3) C43 0.021(3) 0.028(3) 0.026(3) 0.015(2) 0.001(2) 0.002(2) C44 0.022(3) 0.017(2) 0.029(3) 0.0058(19) -0.001(2) 0.001(2) C45 0.052(6) 0.056(5) 0.148(10) -0.060(6) 0.066(6) -0.020(4) C46 0.039(4) 0.045(5) 0.124(8) -0.048(5) 0.037(5) -0.016(4) C47 0.022(3) 0.025(3) 0.024(3) -0.006(2) -0.006(2) -0.009(2) C48 0.019(3) 0.026(3) 0.027(3) -0.001(2) 0.001(2) -0.004(2) Eu1 0.01996(12) 0.01552(12) 0.01704(11) 0.00022(12) -0.00098(7) -0.00284(18) N1 0.019(2) 0.020(2) 0.042(3) -0.0011(19) 0.0010(19) -0.0007(18) N2 0.030(3) 0.039(3) 0.038(3) 0.013(2) 0.003(2) -0.008(3) N3 0.035(3) 0.019(2) 0.033(3) -0.0033(19) 0.002(2) -0.002(2) N4 0.045(4) 0.015(3) 0.096(5) 0.011(3) -0.053(4) -0.006(2) N5 0.016(2) 0.013(2) 0.033(2) -0.0021(16) 0.0006(17) -0.0014(16) N6 0.025(2) 0.024(2) 0.020(2) 0.0056(16) -0.0018(17) 0.0011(18) N7 0.024(3) 0.037(3) 0.107(6) -0.041(4) 0.029(3) -0.011(3) N8 0.023(3) 0.017(2) 0.027(2) -0.0007(17) -0.0047(19) -0.0041(19) N9 0.049(4) 0.064(5) 0.050(4) 0.008(3) 0.013(3) -0.004(3) N10 0.047(3) 0.028(3) 0.043(3) -0.007(2) -0.002(3) 0.004(2) N11 0.068(6) 0.071(6) 0.044(4) -0.009(3) -0.011(4) 0.014(4) O1 0.053(3) 0.037(3) 0.049(3) 0.0099(19) 0.021(2) -0.010(2) O2 0.046(3) 0.051(3) 0.051(3) 0.006(2) 0.022(2) 0.005(2) O3 0.063(4) 0.100(5) 0.090(5) -0.071(4) -0.037(3) 0.038(4) O4 0.064(4) 0.072(4) 0.047(3) -0.041(3) -0.017(3) 0.034(3) O5 0.075(4) 0.050(3) 0.095(4) 0.030(3) -0.052(3) -0.014(3) O6 0.043(3) 0.039(3) 0.057(3) 0.016(2) -0.032(2) -0.007(2) O7 0.024(2) 0.038(2) 0.051(3) 0.024(2) -0.004(2) 0.0040(19) O8 0.021(2) 0.018(2) 0.037(2) 0.0059(16) 0.0039(18) 0.0024(17) O9 0.066(4) 0.059(4) 0.141(6) -0.062(4) 0.074(4) -0.037(3) O10 0.036(2) 0.043(3) 0.084(4) -0.031(3) 0.024(2) -0.007(2) O11 0.036(3) 0.033(2) 0.039(2) -0.0153(18) -0.0085(19) 0.0052(19) O12 0.027(2) 0.028(2) 0.023(2) -0.0063(15) -0.0046(16) -0.0051(17) O13 0.126(7) 0.116(6) 0.083(5) -0.047(5) 0.053(5) -0.054(5) O14 0.038(3) 0.051(3) 0.074(4) -0.002(3) 0.019(3) -0.002(2) O15 0.030(3) 0.067(3) 0.058(3) 0.017(3) 0.014(2) 0.011(2) O16 0.041(3) 0.036(3) 0.049(3) -0.0057(19) 0.002(2) -0.015(2) O17 0.043(3) 0.028(2) 0.068(3) -0.007(2) -0.011(2) -0.004(2) O18 0.135(7) 0.039(3) 0.058(3) -0.001(2) -0.039(4) 0.007(3) O19 0.129(8) 0.129(8) 0.090(6) -0.061(5) -0.051(5) 0.071(6) O20 0.095(6) 0.103(6) 0.062(4) 0.018(4) -0.020(4) -0.023(5) O21 0.099(5) 0.064(5) 0.064(4) -0.006(3) 0.026(4) 0.002(4) O1W 0.036(2) 0.039(2) 0.045(2) -0.0144(17) -0.0148(18) 0.0099(18) O2W 0.035(2) 0.058(3) 0.058(3) -0.011(2) 0.000(2) 0.014(2) O3W 0.103(4) 0.099(4) 0.097(4) -0.023(4) -0.010(3) -0.005(4) O4W 0.063(3) 0.076(4) 0.086(4) -0.004(3) -0.012(3) -0.004(3) O5W 0.065(3) 0.066(3) 0.057(3) 0.007(2) 0.003(3) -0.009(3) O6W 0.054(3) 0.073(3) 0.054(3) 0.011(2) -0.008(2) 0.014(3) O7W 0.096(4) 0.071(4) 0.117(4) 0.005(3) -0.048(3) -0.025(3) O8W 0.054(3) 0.110(4) 0.104(4) -0.041(3) 0.018(3) -0.004(3) O9W 0.109(5) 0.090(4) 0.116(5) 0.025(4) 0.023(4) 0.013(4) O10W 0.126(5) 0.111(5) 0.134(5) -0.029(4) 0.012(4) -0.024(4) O11A 0.072(4) 0.070(4) 0.079(4) 0.000(3) -0.013(4) 0.002(4) O11B 0.061(6) 0.060(5) 0.061(5) 0.003(4) 0.002(4) 0.009(4) O12A 0.078(5) 0.079(5) 0.079(5) -0.006(4) -0.004(4) -0.001(4) O12B 0.086(5) 0.087(5) 0.087(4) 0.001(4) 0.006(4) 0.003(4) O13A 0.092(4) 0.095(4) 0.096(5) -0.001(4) 0.000(4) -0.007(3) O13B 0.089(4) 0.093(4) 0.096(5) -0.001(4) 0.000(4) -0.006(3) O14A 0.091(4) 0.091(4) 0.095(5) -0.002(4) -0.004(4) -0.005(3) O14B 0.090(6) 0.067(5) 0.092(6) 0.007(4) -0.004(4) 0.003(4) _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 1.478(9) . ? C1 N1 1.499(8) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 N2 1.535(9) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 N1 1.479(8) . ? C3 C4 1.513(8) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 N3 1.518(8) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 N1 1.438(7) . ? C5 C6 1.513(8) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 N4 1.543(10) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 N5 1.463(7) . ? C7 C8 1.525(7) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 N6 1.500(7) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 N5 1.457(7) . ? C9 C10 1.508(8) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 N7 1.506(9) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 N5 1.449(7) . ? C11 C12 1.524(7) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 N8 1.505(7) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 N2 1.498(9) . ? C13 C14 1.503(8) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.372(9) . ? C14 C19 1.400(9) . ? C15 C16 1.390(8) . ? C15 H15 0.9500 . ? C16 C17 1.376(8) . ? C16 H16 0.9500 . ? C17 C18 1.419(9) . ? C17 C20 1.511(8) . ? C18 C19 1.368(9) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C20 N6 1.510(8) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 N3 1.491(8) . ? C21 C22 1.512(9) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C27 1.384(8) . ? C22 C23 1.389(9) . ? C23 C24 1.388(11) . ? C23 H23 0.9500 . ? C24 C25 1.375(10) . ? C24 H24 0.9500 . ? C25 C26 1.397(8) . ? C25 C28 1.488(9) . ? C26 C27 1.381(9) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? C28 N7 1.517(8) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 N4 1.508(8) . ? C29 C30 1.516(9) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 C31 1.390(10) . ? C30 C35 1.390(9) . ? C31 C32 1.382(10) . ? C31 H31 0.9500 . ? C32 C33 1.384(9) . ? C32 H32 0.9500 . ? C33 C34 1.411(9) . ? C33 C36 1.510(9) . ? C34 C35 1.380(9) . ? C34 H34 0.9500 . ? C35 H35 0.9500 . ? C36 N8 1.515(8) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 N2 1.510(8) . ? C37 C38 1.511(10) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 O2 1.218(8) . ? C38 O1 1.287(8) . ? C39 C40 1.480(10) . ? C39 N3 1.505(8) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 O3 1.230(9) . ? C40 O4 1.277(8) . ? C41 N4 1.500(9) . ? C41 C42 1.522(11) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 O5 1.238(10) . ? C42 O6 1.268(9) . ? C43 N6 1.506(6) . ? C43 C44 1.512(7) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 O7 1.219(6) . ? C44 O8 1.265(7) . ? C45 N7 1.482(10) . ? C45 C46 1.528(11) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 O9 1.205(10) . ? C46 O10 1.294(9) . ? C47 N8 1.494(7) . ? C47 C48 1.524(8) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 O11 1.236(7) . ? C48 O12 1.279(7) . ? Eu1 O4 2.302(4) 2_655 ? Eu1 O1 2.320(5) . ? Eu1 O12 2.321(4) 1_554 ? Eu1 O8 2.328(4) 2_656 ? Eu1 O6 2.334(5) 1_655 ? Eu1 O10 2.343(4) 1_654 ? Eu1 O1W 2.457(4) . ? N2 H2C 0.9300 . ? N3 H3C 0.9300 . ? N4 H4C 0.9300 . ? N6 H6C 0.9300 . ? N7 H7C 0.9300 . ? N8 H8C 0.9300 . ? N9 O15 1.181(9) . ? N9 O13 1.208(10) . ? N9 O14 1.291(8) . ? N10 O18 1.212(7) . ? N10 O16 1.230(7) . ? N10 O17 1.275(7) . ? N11 O20 1.209(11) . ? N11 O19 1.221(11) . ? N11 O21 1.245(12) . ? O4 Eu1 2.302(4) 2_645 ? O6 Eu1 2.334(5) 1_455 ? O8 Eu1 2.328(4) 2_646 ? O10 Eu1 2.343(4) 1_456 ? O12 Eu1 2.321(4) 1_556 ? O11A O11B 1.17(2) . ? O12A O12B 1.158(19) . ? O13A O13B 0.71(2) . ? O13A O14A 1.58(2) . ? O13B O14A 0.87(2) . ? 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 N1 109.0(5) . . ? C2 C1 H1A 109.9 . . ? N1 C1 H1A 109.9 . . ? C2 C1 H1B 109.9 . . ? N1 C1 H1B 109.9 . . ? H1A C1 H1B 108.3 . . ? C1 C2 N2 110.4(6) . . ? C1 C2 H2A 109.6 . . ? N2 C2 H2A 109.6 . . ? C1 C2 H2B 109.6 . . ? N2 C2 H2B 109.6 . . ? H2A C2 H2B 108.1 . . ? N1 C3 C4 108.3(5) . . ? N1 C3 H3A 110.0 . . ? C4 C3 H3A 110.0 . . ? N1 C3 H3B 110.0 . . ? C4 C3 H3B 110.0 . . ? H3A C3 H3B 108.4 . . ? C3 C4 N3 111.6(5) . . ? C3 C4 H4A 109.3 . . ? N3 C4 H4A 109.3 . . ? C3 C4 H4B 109.3 . . ? N3 C4 H4B 109.3 . . ? H4A C4 H4B 108.0 . . ? N1 C5 C6 108.6(5) . . ? N1 C5 H5A 110.0 . . ? C6 C5 H5A 110.0 . . ? N1 C5 H5B 110.0 . . ? C6 C5 H5B 110.0 . . ? H5A C5 H5B 108.4 . . ? C5 C6 N4 109.5(6) . . ? C5 C6 H6A 109.8 . . ? N4 C6 H6A 109.8 . . ? C5 C6 H6B 109.8 . . ? N4 C6 H6B 109.8 . . ? H6A C6 H6B 108.2 . . ? N5 C7 C8 109.0(4) . . ? N5 C7 H7A 109.9 . . ? C8 C7 H7A 109.9 . . ? N5 C7 H7B 109.9 . . ? C8 C7 H7B 109.9 . . ? H7A C7 H7B 108.3 . . ? N6 C8 C7 111.8(4) . . ? N6 C8 H8A 109.3 . . ? C7 C8 H8A 109.3 . . ? N6 C8 H8B 109.3 . . ? C7 C8 H8B 109.3 . . ? H8A C8 H8B 107.9 . . ? N5 C9 C10 108.6(5) . . ? N5 C9 H9A 110.0 . . ? C10 C9 H9A 110.0 . . ? N5 C9 H9B 110.0 . . ? C10 C9 H9B 110.0 . . ? H9A C9 H9B 108.3 . . ? N7 C10 C9 113.7(6) . . ? N7 C10 H10A 108.8 . . ? C9 C10 H10A 108.8 . . ? N7 C10 H10B 108.8 . . ? C9 C10 H10B 108.8 . . ? H10A C10 H10B 107.7 . . ? N5 C11 C12 109.0(4) . . ? N5 C11 H11A 109.9 . . ? C12 C11 H11A 109.9 . . ? N5 C11 H11B 109.9 . . ? C12 C11 H11B 109.9 . . ? H11A C11 H11B 108.3 . . ? N8 C12 C11 111.9(4) . . ? N8 C12 H12A 109.2 . . ? C11 C12 H12A 109.2 . . ? N8 C12 H12B 109.2 . . ? C11 C12 H12B 109.2 . . ? H12A C12 H12B 107.9 . . ? N2 C13 C14 113.2(6) . . ? N2 C13 H13A 108.9 . . ? C14 C13 H13A 108.9 . . ? N2 C13 H13B 108.9 . . ? C14 C13 H13B 108.9 . . ? H13A C13 H13B 107.7 . . ? C15 C14 C19 119.1(6) . . ? C15 C14 C13 121.5(6) . . ? C19 C14 C13 119.4(6) . . ? C14 C15 C16 121.1(6) . . ? C14 C15 H15 119.4 . . ? C16 C15 H15 119.4 . . ? C17 C16 C15 120.0(6) . . ? C17 C16 H16 120.0 . . ? C15 C16 H16 120.0 . . ? C16 C17 C18 119.3(5) . . ? C16 C17 C20 121.1(6) . . ? C18 C17 C20 119.5(5) . . ? C19 C18 C17 119.7(6) . . ? C19 C18 H18 120.2 . . ? C17 C18 H18 120.2 . . ? C18 C19 C14 120.8(6) . . ? C18 C19 H19 119.6 . . ? C14 C19 H19 119.6 . . ? N6 C20 C17 113.0(5) . . ? N6 C20 H20A 109.0 . . ? C17 C20 H20A 109.0 . . ? N6 C20 H20B 109.0 . . ? C17 C20 H20B 109.0 . . ? H20A C20 H20B 107.8 . . ? N3 C21 C22 113.4(5) . . ? N3 C21 H21A 108.9 . . ? C22 C21 H21A 108.9 . . ? N3 C21 H21B 108.9 . . ? C22 C21 H21B 108.9 . . ? H21A C21 H21B 107.7 . . ? C27 C22 C23 119.1(6) . . ? C27 C22 C21 120.5(6) . . ? C23 C22 C21 120.3(6) . . ? C24 C23 C22 119.9(6) . . ? C24 C23 H23 120.0 . . ? C22 C23 H23 120.0 . . ? C25 C24 C23 121.6(6) . . ? C25 C24 H24 119.2 . . ? C23 C24 H24 119.2 . . ? C24 C25 C26 117.9(6) . . ? C24 C25 C28 121.2(6) . . ? C26 C25 C28 120.9(7) . . ? C27 C26 C25 121.1(6) . . ? C27 C26 H26 119.4 . . ? C25 C26 H26 119.4 . . ? C26 C27 C22 120.3(6) . . ? C26 C27 H27 119.8 . . ? C22 C27 H27 119.8 . . ? C25 C28 N7 113.8(6) . . ? C25 C28 H28A 108.8 . . ? N7 C28 H28A 108.8 . . ? C25 C28 H28B 108.8 . . ? N7 C28 H28B 108.8 . . ? H28A C28 H28B 107.7 . . ? N4 C29 C30 114.3(5) . . ? N4 C29 H29A 108.7 . . ? C30 C29 H29A 108.7 . . ? N4 C29 H29B 108.7 . . ? C30 C29 H29B 108.7 . . ? H29A C29 H29B 107.6 . . ? C31 C30 C35 119.1(6) . . ? C31 C30 C29 121.0(6) . . ? C35 C30 C29 119.9(6) . . ? C32 C31 C30 119.9(6) . . ? C32 C31 H31 120.0 . . ? C30 C31 H31 120.0 . . ? C31 C32 C33 121.2(7) . . ? C31 C32 H32 119.4 . . ? C33 C32 H32 119.4 . . ? C32 C33 C34 119.1(6) . . ? C32 C33 C36 121.7(6) . . ? C34 C33 C36 119.2(6) . . ? C35 C34 C33 119.0(6) . . ? C35 C34 H34 120.5 . . ? C33 C34 H34 120.5 . . ? C34 C35 C30 121.6(6) . . ? C34 C35 H35 119.2 . . ? C30 C35 H35 119.2 . . ? C33 C36 N8 113.7(5) . . ? C33 C36 H36A 108.8 . . ? N8 C36 H36A 108.8 . . ? C33 C36 H36B 108.8 . . ? N8 C36 H36B 108.8 . . ? H36A C36 H36B 107.7 . . ? N2 C37 C38 111.6(6) . . ? N2 C37 H37A 109.3 . . ? C38 C37 H37A 109.3 . . ? N2 C37 H37B 109.3 . . ? C38 C37 H37B 109.3 . . ? H37A C37 H37B 108.0 . . ? O2 C38 O1 125.6(6) . . ? O2 C38 C37 120.8(6) . . ? O1 C38 C37 113.6(6) . . ? C40 C39 N3 111.8(5) . . ? C40 C39 H39A 109.2 . . ? N3 C39 H39A 109.2 . . ? C40 C39 H39B 109.2 . . ? N3 C39 H39B 109.2 . . ? H39A C39 H39B 107.9 . . ? O3 C40 O4 125.1(7) . . ? O3 C40 C39 120.8(6) . . ? O4 C40 C39 114.1(6) . . ? N4 C41 C42 112.5(6) . . ? N4 C41 H41A 109.1 . . ? C42 C41 H41A 109.1 . . ? N4 C41 H41B 109.1 . . ? C42 C41 H41B 109.1 . . ? H41A C41 H41B 107.8 . . ? O5 C42 O6 126.2(8) . . ? O5 C42 C41 120.1(7) . . ? O6 C42 C41 113.6(7) . . ? N6 C43 C44 112.9(4) . . ? N6 C43 H43A 109.0 . . ? C44 C43 H43A 109.0 . . ? N6 C43 H43B 109.0 . . ? C44 C43 H43B 109.0 . . ? H43A C43 H43B 107.8 . . ? O7 C44 O8 126.0(5) . . ? O7 C44 C43 121.1(5) . . ? O8 C44 C43 112.8(5) . . ? N7 C45 C46 109.6(8) . . ? N7 C45 H45A 109.7 . . ? C46 C45 H45A 109.7 . . ? N7 C45 H45B 109.7 . . ? C46 C45 H45B 109.7 . . ? H45A C45 H45B 108.2 . . ? O9 C46 O10 124.2(7) . . ? O9 C46 C45 122.7(7) . . ? O10 C46 C45 113.0(7) . . ? N8 C47 C48 113.4(4) . . ? N8 C47 H47A 108.9 . . ? C48 C47 H47A 108.9 . . ? N8 C47 H47B 108.9 . . ? C48 C47 H47B 108.9 . . ? H47A C47 H47B 107.7 . . ? O11 C48 O12 125.5(6) . . ? O11 C48 C47 120.4(5) . . ? O12 C48 C47 114.1(5) . . ? O4 Eu1 O1 134.1(2) 2_655 . ? O4 Eu1 O12 86.99(18) 2_655 1_554 ? O1 Eu1 O12 87.92(17) . 1_554 ? O4 Eu1 O8 92.78(19) 2_655 2_656 ? O1 Eu1 O8 90.59(17) . 2_656 ? O12 Eu1 O8 177.68(17) 1_554 2_656 ? O4 Eu1 O6 149.1(2) 2_655 1_655 ? O1 Eu1 O6 76.4(2) . 1_655 ? O12 Eu1 O6 89.8(2) 1_554 1_655 ? O8 Eu1 O6 91.61(15) 2_656 1_655 ? O4 Eu1 O10 74.9(2) 2_655 1_654 ? O1 Eu1 O10 151.0(2) . 1_654 ? O12 Eu1 O10 94.54(16) 1_554 1_654 ? O8 Eu1 O10 87.62(16) 2_656 1_654 ? O6 Eu1 O10 74.7(2) 1_655 1_654 ? O4 Eu1 O1W 67.9(2) 2_655 . ? O1 Eu1 O1W 66.52(18) . . ? O12 Eu1 O1W 89.86(15) 1_554 . ? O8 Eu1 O1W 87.91(15) 2_656 . ? O6 Eu1 O1W 142.9(2) 1_655 . ? O10 Eu1 O1W 142.22(19) 1_654 . ? C5 N1 C3 113.5(5) . . ? C5 N1 C1 113.4(5) . . ? C3 N1 C1 112.6(5) . . ? C13 N2 C37 108.3(6) . . ? C13 N2 C2 112.1(6) . . ? C37 N2 C2 112.1(6) . . ? C13 N2 H2C 108.1 . . ? C37 N2 H2C 108.1 . . ? C2 N2 H2C 108.1 . . ? C21 N3 C39 110.2(5) . . ? C21 N3 C4 111.7(5) . . ? C39 N3 C4 111.0(5) . . ? C21 N3 H3C 107.9 . . ? C39 N3 H3C 107.9 . . ? C4 N3 H3C 107.9 . . ? C41 N4 C29 108.0(5) . . ? C41 N4 C6 111.8(7) . . ? C29 N4 C6 112.1(5) . . ? C41 N4 H4C 108.3 . . ? C29 N4 H4C 108.3 . . ? C6 N4 H4C 108.3 . . ? C11 N5 C9 114.2(4) . . ? C11 N5 C7 114.9(4) . . ? C9 N5 C7 113.6(4) . . ? C8 N6 C43 111.7(4) . . ? C8 N6 C20 113.4(5) . . ? C43 N6 C20 106.1(4) . . ? C8 N6 H6C 108.5 . . ? C43 N6 H6C 108.5 . . ? C20 N6 H6C 108.5 . . ? C45 N7 C10 111.5(8) . . ? C45 N7 C28 109.2(6) . . ? C10 N7 C28 113.3(5) . . ? C45 N7 H7C 107.5 . . ? C10 N7 H7C 107.5 . . ? C28 N7 H7C 107.5 . . ? C47 N8 C12 111.0(4) . . ? C47 N8 C36 106.6(4) . . ? C12 N8 C36 113.6(5) . . ? C47 N8 H8C 108.5 . . ? C12 N8 H8C 108.5 . . ? C36 N8 H8C 108.5 . . ? O15 N9 O13 118.9(8) . . ? O15 N9 O14 119.9(7) . . ? O13 N9 O14 121.2(8) . . ? O18 N10 O16 119.5(6) . . ? O18 N10 O17 121.9(6) . . ? O16 N10 O17 118.5(5) . . ? O20 N11 O19 120.6(12) . . ? O20 N11 O21 119.3(9) . . ? O19 N11 O21 120.1(11) . . ? C38 O1 Eu1 157.7(5) . . ? C40 O4 Eu1 159.1(5) . 2_645 ? C42 O6 Eu1 142.4(5) . 1_455 ? C44 O8 Eu1 141.8(4) . 2_646 ? C46 O10 Eu1 137.1(5) . 1_456 ? C48 O12 Eu1 140.4(4) . 1_556 ? O13B O13A O14A 2(3) . . ? O13A O13B O14A 176(5) . . ? O13B O14A O13A 2(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 N1 C1 C2 N2 -177.4(5) . . . . ? N1 C3 C4 N3 -174.4(5) . . . . ? N1 C5 C6 N4 177.1(5) . . . . ? N5 C7 C8 N6 179.1(4) . . . . ? N5 C9 C10 N7 177.8(5) . . . . ? N5 C11 C12 N8 -179.5(4) . . . . ? N2 C13 C14 C15 101.1(8) . . . . ? N2 C13 C14 C19 -81.1(8) . . . . ? C19 C14 C15 C16 1.3(9) . . . . ? C13 C14 C15 C16 179.1(6) . . . . ? C14 C15 C16 C17 -1.0(9) . . . . ? C15 C16 C17 C18 0.0(8) . . . . ? C15 C16 C17 C20 -178.1(5) . . . . ? C16 C17 C18 C19 0.6(9) . . . . ? C20 C17 C18 C19 178.7(6) . . . . ? C17 C18 C19 C14 -0.2(10) . . . . ? C15 C14 C19 C18 -0.7(9) . . . . ? C13 C14 C19 C18 -178.5(6) . . . . ? C16 C17 C20 N6 -81.9(7) . . . . ? C18 C17 C20 N6 100.0(7) . . . . ? N3 C21 C22 C27 -81.1(7) . . . . ? N3 C21 C22 C23 101.0(7) . . . . ? C27 C22 C23 C24 0.8(9) . . . . ? C21 C22 C23 C24 178.7(6) . . . . ? C22 C23 C24 C25 -1.4(10) . . . . ? C23 C24 C25 C26 0.9(10) . . . . ? C23 C24 C25 C28 -179.3(6) . . . . ? C24 C25 C26 C27 0.1(9) . . . . ? C28 C25 C26 C27 -179.6(6) . . . . ? C25 C26 C27 C22 -0.7(9) . . . . ? C23 C22 C27 C26 0.2(9) . . . . ? C21 C22 C27 C26 -177.7(6) . . . . ? C24 C25 C28 N7 -73.6(9) . . . . ? C26 C25 C28 N7 106.1(8) . . . . ? N4 C29 C30 C31 -78.1(9) . . . . ? N4 C29 C30 C35 101.6(8) . . . . ? C35 C30 C31 C32 0.4(9) . . . . ? C29 C30 C31 C32 -179.9(6) . . . . ? C30 C31 C32 C33 0.3(9) . . . . ? C31 C32 C33 C34 -1.1(9) . . . . ? C31 C32 C33 C36 178.4(6) . . . . ? C32 C33 C34 C35 1.2(9) . . . . ? C36 C33 C34 C35 -178.4(6) . . . . ? C33 C34 C35 C30 -0.5(9) . . . . ? C31 C30 C35 C34 -0.2(9) . . . . ? C29 C30 C35 C34 180.0(6) . . . . ? C32 C33 C36 N8 94.8(7) . . . . ? C34 C33 C36 N8 -85.7(7) . . . . ? N2 C37 C38 O2 -5.3(10) . . . . ? N2 C37 C38 O1 174.0(6) . . . . ? N3 C39 C40 O3 -2.8(11) . . . . ? N3 C39 C40 O4 179.2(6) . . . . ? N4 C41 C42 O5 -3.6(14) . . . . ? N4 C41 C42 O6 -179.5(8) . . . . ? N6 C43 C44 O7 -2.3(8) . . . . ? N6 C43 C44 O8 175.4(5) . . . . ? N7 C45 C46 O9 -10.5(17) . . . . ? N7 C45 C46 O10 172.7(9) . . . . ? N8 C47 C48 O11 1.6(8) . . . . ? N8 C47 C48 O12 -179.2(5) . . . . ? C6 C5 N1 C3 -142.4(5) . . . . ? C6 C5 N1 C1 87.5(6) . . . . ? C4 C3 N1 C5 88.6(6) . . . . ? C4 C3 N1 C1 -140.9(5) . . . . ? C2 C1 N1 C5 -137.6(6) . . . . ? C2 C1 N1 C3 91.8(6) . . . . ? C14 C13 N2 C37 173.3(6) . . . . ? C14 C13 N2 C2 -62.5(8) . . . . ? C38 C37 N2 C13 -161.4(6) . . . . ? C38 C37 N2 C2 74.4(7) . . . . ? C1 C2 N2 C13 105.8(7) . . . . ? C1 C2 N2 C37 -132.1(6) . . . . ? C22 C21 N3 C39 166.5(5) . . . . ? C22 C21 N3 C4 -69.6(6) . . . . ? C40 C39 N3 C21 -160.6(6) . . . . ? C40 C39 N3 C4 75.1(7) . . . . ? C3 C4 N3 C21 106.5(6) . . . . ? C3 C4 N3 C39 -130.1(5) . . . . ? C42 C41 N4 C29 -162.8(8) . . . . ? C42 C41 N4 C6 73.4(10) . . . . ? C30 C29 N4 C41 177.2(7) . . . . ? C30 C29 N4 C6 -59.2(9) . . . . ? C5 C6 N4 C41 -132.4(6) . . . . ? C5 C6 N4 C29 106.1(7) . . . . ? C12 C11 N5 C9 86.2(5) . . . . ? C12 C11 N5 C7 -140.0(5) . . . . ? C10 C9 N5 C11 -140.1(5) . . . . ? C10 C9 N5 C7 85.5(6) . . . . ? C8 C7 N5 C11 88.6(5) . . . . ? C8 C7 N5 C9 -137.3(5) . . . . ? C7 C8 N6 C43 -134.5(5) . . . . ? C7 C8 N6 C20 105.7(5) . . . . ? C44 C43 N6 C8 73.4(6) . . . . ? C44 C43 N6 C20 -162.6(5) . . . . ? C17 C20 N6 C8 -58.3(7) . . . . ? C17 C20 N6 C43 178.7(5) . . . . ? C46 C45 N7 C10 77.7(11) . . . . ? C46 C45 N7 C28 -156.4(9) . . . . ? C9 C10 N7 C45 -132.6(7) . . . . ? C9 C10 N7 C28 103.7(7) . . . . ? C25 C28 N7 C45 -179.8(8) . . . . ? C25 C28 N7 C10 -54.9(10) . . . . ? C48 C47 N8 C12 69.8(6) . . . . ? C48 C47 N8 C36 -166.1(5) . . . . ? C11 C12 N8 C47 -135.6(5) . . . . ? C11 C12 N8 C36 104.3(5) . . . . ? C33 C36 N8 C47 178.4(5) . . . . ? C33 C36 N8 C12 -58.9(7) . . . . ? O2 C38 O1 Eu1 -168.1(9) . . . . ? C37 C38 O1 Eu1 12.7(16) . . . . ? O4 Eu1 O1 C38 130.4(13) 2_655 . . . ? O12 Eu1 O1 C38 46.6(13) 1_554 . . . ? O8 Eu1 O1 C38 -135.1(13) 2_656 . . . ? O6 Eu1 O1 C38 -43.6(13) 1_655 . . . ? O10 Eu1 O1 C38 -49.0(15) 1_654 . . . ? O1W Eu1 O1 C38 137.4(13) . . . . ? O3 C40 O4 Eu1 -152.1(13) . . . 2_645 ? C39 C40 O4 Eu1 26(2) . . . 2_645 ? O5 C42 O6 Eu1 155.2(8) . . . 1_455 ? C41 C42 O6 Eu1 -29.1(16) . . . 1_455 ? O7 C44 O8 Eu1 160.2(5) . . . 2_646 ? C43 C44 O8 Eu1 -17.5(9) . . . 2_646 ? O9 C46 O10 Eu1 147.3(8) . . . 1_456 ? C45 C46 O10 Eu1 -35.9(15) . . . 1_456 ? O11 C48 O12 Eu1 156.9(5) . . . 1_556 ? C47 C48 O12 Eu1 -22.3(9) . . . 1_556 ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 1.209 _refine_diff_density_min -0.706 _refine_diff_density_rms 0.148 # start Validation Reply Form _vrf_PLAT306_1a ; PROBLEM: Type_2 Test for isolated Oxygen Atoms. RESPONSE: The hydrogens of the lattice water molecules could not be located in the difference map and hence were omitted from the model. They have, however, been included in the formula for calculating molecular weight. ; _vrf_PLAT430_1a ; PROBLEM: Type_2 Test for short non-bonding inter D...A contacts. RESPONSE: Because of the disorderd water molecules, the hydrogen atoms have not been added. ; # end Validation Reply Form # Attachment 'web_deposit_cif_file_2_ZhengXiao-Dan_1315997907.1b.cif' data_1b _database_code_depnum_ccdc_archive 'CCDC 844270' #TrackingRef 'web_deposit_cif_file_2_ZhengXiao-Dan_1315997907.1b.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C48 H94 Eu N11 O35' _chemical_formula_weight 1537.30 _chemical_absolute_configuration ad 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) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 12.1858(8) _cell_length_b 21.5773(13) _cell_length_c 12.5587(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.406(2) _cell_angle_gamma 90.00 _cell_volume 3302.1(3) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.546 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1604 _exptl_absorpt_coefficient_mu 1.052 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7163 _exptl_absorpt_correction_T_max 0.7502 _exptl_absorpt_process_details 'Higashi,T. (1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \W _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23086 _diffrn_reflns_av_R_equivalents 0.0413 _diffrn_reflns_av_sigmaI/netI 0.0902 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.99 _diffrn_reflns_theta_max 27.48 _reflns_number_total 14299 _reflns_number_gt 12779 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0255P)^2^+19.9906P] 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 -0.038(15) _refine_ls_number_reflns 14299 _refine_ls_number_parameters 892 _refine_ls_number_restraints 174 _refine_ls_R_factor_all 0.0679 _refine_ls_R_factor_gt 0.0599 _refine_ls_wR_factor_ref 0.1655 _refine_ls_wR_factor_gt 0.1527 _refine_ls_goodness_of_fit_ref 1.115 _refine_ls_restrained_S_all 1.126 _refine_ls_shift/su_max 0.030 _refine_ls_shift/su_mean 0.002 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 0.6470(9) 0.6124(4) 0.6508(7) 0.039(2) Uani 1 1 d . . . H1A H 0.6252 0.6344 0.5848 0.046 Uiso 1 1 calc R . . H1B H 0.6440 0.5673 0.6368 0.046 Uiso 1 1 calc R . . C2 C 0.5700(7) 0.6285(4) 0.7378(7) 0.0328(18) Uani 1 1 d . . . H2A H 0.5743 0.6734 0.7531 0.039 Uiso 1 1 calc R . . H2B H 0.5905 0.6056 0.8033 0.039 Uiso 1 1 calc R . . C3 C 0.7879(7) 0.6953(4) 0.6468(7) 0.0301(17) Uani 1 1 d . . . H3A H 0.7195 0.7189 0.6337 0.036 Uiso 1 1 calc R . . H3B H 0.8304 0.6942 0.5799 0.036 Uiso 1 1 calc R . . C4 C 0.8541(8) 0.7256(4) 0.7334(7) 0.0325(18) Uani 1 1 d . . . H4A H 0.9178 0.6991 0.7520 0.039 Uiso 1 1 calc R . . H4B H 0.8085 0.7304 0.7978 0.039 Uiso 1 1 calc R . . C5 C 0.8439(7) 0.5858(4) 0.6535(7) 0.0298(17) Uani 1 1 d . . . H5A H 0.9150 0.6068 0.6414 0.036 Uiso 1 1 calc R . . H5B H 0.8222 0.5641 0.5872 0.036 Uiso 1 1 calc R . . C6 C 0.8544(9) 0.5403(4) 0.7434(7) 0.043(2) Uani 1 1 d . . . H6A H 0.7840 0.5183 0.7540 0.051 Uiso 1 1 calc R . . H6B H 0.8740 0.5621 0.8102 0.051 Uiso 1 1 calc R . . C7 C 0.7404(6) 0.6941(3) 0.3497(6) 0.0197(14) Uani 1 1 d . . . H7A H 0.8117 0.7152 0.3608 0.024 Uiso 1 1 calc R . . H7B H 0.6982 0.6969 0.4166 0.024 Uiso 1 1 calc R . . C8 C 0.6775(7) 0.7255(3) 0.2605(6) 0.0230(15) Uani 1 1 d . . . H8A H 0.7199 0.7222 0.1938 0.028 Uiso 1 1 calc R . . H8B H 0.6066 0.7040 0.2495 0.028 Uiso 1 1 calc R . . C9 C 0.8692(6) 0.6066(3) 0.3478(6) 0.0245(15) Uani 1 1 d . . . H9A H 0.8673 0.5613 0.3598 0.029 Uiso 1 1 calc R . . H9B H 0.8966 0.6267 0.4137 0.029 Uiso 1 1 calc R . . C10 C 0.9448(7) 0.6216(4) 0.2555(7) 0.0309(18) Uani 1 1 d . . . H10A H 0.9469 0.6670 0.2446 0.037 Uiso 1 1 calc R . . H10B H 0.9156 0.6023 0.1896 0.037 Uiso 1 1 calc R . . C11 C 0.6707(6) 0.5875(3) 0.3533(5) 0.0180(13) Uani 1 1 d . . . H11A H 0.6029 0.6115 0.3667 0.022 Uiso 1 1 calc R . . H11B H 0.6912 0.5654 0.4195 0.022 Uiso 1 1 calc R . . C12 C 0.6505(6) 0.5408(3) 0.2635(5) 0.0192(14) Uani 1 1 d . . . H12A H 0.6304 0.5633 0.1976 0.023 Uiso 1 1 calc R . . H12B H 0.7190 0.5175 0.2499 0.023 Uiso 1 1 calc R . . C13 C 0.3851(8) 0.6699(4) 0.6820(8) 0.038(2) Uani 1 1 d . . . H13A H 0.3084 0.6574 0.6674 0.046 Uiso 1 1 calc R . . H13B H 0.3855 0.6972 0.7454 0.046 Uiso 1 1 calc R . . C14 C 0.4292(6) 0.7050(4) 0.5878(7) 0.0275(17) Uani 1 1 d . . . C15 C 0.4887(8) 0.7575(4) 0.6011(6) 0.0301(18) Uani 1 1 d . . . H15 H 0.5035 0.7721 0.6711 0.036 Uiso 1 1 calc R . . C16 C 0.5290(7) 0.7911(4) 0.5136(6) 0.0274(16) Uani 1 1 d . . . H16 H 0.5736 0.8267 0.5242 0.033 Uiso 1 1 calc R . . C17 C 0.5022(7) 0.7710(4) 0.4108(6) 0.0269(16) Uani 1 1 d . . . C18 C 0.4382(7) 0.7175(4) 0.3967(7) 0.0305(18) Uani 1 1 d . . . H18 H 0.4193 0.7038 0.3270 0.037 Uiso 1 1 calc R . . C19 C 0.4025(7) 0.6845(4) 0.4853(7) 0.0292(17) Uani 1 1 d . . . H19 H 0.3598 0.6480 0.4761 0.035 Uiso 1 1 calc R . . C20 C 0.5429(8) 0.8076(4) 0.3153(8) 0.027(2) Uani 1 1 d . . . H20A H 0.4936 0.7992 0.2539 0.032 Uiso 1 1 calc R . . H20B H 0.5379 0.8523 0.3317 0.032 Uiso 1 1 calc R . . C21 C 1.0143(9) 0.7893(5) 0.6750(8) 0.042(2) Uani 1 1 d . . . H21A H 1.0382 0.8327 0.6649 0.050 Uiso 1 1 calc R . . H21B H 1.0539 0.7726 0.7378 0.050 Uiso 1 1 calc R . . C22 C 1.0455(7) 0.7532(4) 0.5808(7) 0.0294(17) Uani 1 1 d . . . C23 C 1.0893(7) 0.6949(5) 0.5902(8) 0.039(2) Uani 1 1 d . . . H23 H 1.0998 0.6775 0.6590 0.047 Uiso 1 1 calc R . . C24 C 1.1183(7) 0.6610(4) 0.5020(9) 0.042(2) Uani 1 1 d . . . H24 H 1.1469 0.6204 0.5107 0.050 Uiso 1 1 calc R . . C25 C 1.1062(6) 0.6856(4) 0.4007(7) 0.0303(18) Uani 1 1 d . . . C26 C 1.0649(7) 0.7442(4) 0.3901(7) 0.0308(17) Uani 1 1 d . . . H26 H 1.0577 0.7621 0.3212 0.037 Uiso 1 1 calc R . . C27 C 1.0334(7) 0.7782(4) 0.4796(6) 0.0291(17) Uani 1 1 d . . . H27 H 1.0036 0.8186 0.4710 0.035 Uiso 1 1 calc R . . C28 C 1.1402(8) 0.6502(5) 0.3029(10) 0.046(3) Uani 1 1 d . . . H28A H 1.2145 0.6327 0.3145 0.056 Uiso 1 1 calc R . . H28B H 1.1438 0.6790 0.2416 0.056 Uiso 1 1 calc R . . C29 C 0.8964(10) 0.4303(4) 0.6878(10) 0.047(3) Uani 1 1 d . . . H29A H 0.8529 0.4169 0.7499 0.057 Uiso 1 1 calc R . . H29B H 0.9553 0.3994 0.6769 0.057 Uiso 1 1 calc R . . C30 C 0.8225(7) 0.4309(4) 0.5902(8) 0.033(2) Uani 1 1 d . . . C31 C 0.8644(8) 0.4328(4) 0.4877(8) 0.038(2) Uani 1 1 d . . . H31 H 0.9415 0.4338 0.4773 0.046 Uiso 1 1 calc R . . C32 C 0.7938(8) 0.4333(4) 0.4004(7) 0.0342(19) Uani 1 1 d . . . H32 H 0.8229 0.4343 0.3305 0.041 Uiso 1 1 calc R . . C33 C 0.6787(8) 0.4323(3) 0.4152(7) 0.0297(18) Uani 1 1 d . . . C34 C 0.6404(7) 0.4299(4) 0.5181(7) 0.0308(18) Uani 1 1 d . . . H34 H 0.5634 0.4291 0.5294 0.037 Uiso 1 1 calc R . . C35 C 0.7099(7) 0.4286(4) 0.6055(7) 0.0317(18) Uani 1 1 d . . . H35 H 0.6808 0.4261 0.6754 0.038 Uiso 1 1 calc R . . C36 C 0.6046(9) 0.4323(4) 0.3212(7) 0.032(2) Uani 1 1 d . . . H36A H 0.5421 0.4043 0.3356 0.039 Uiso 1 1 calc R . . H36B H 0.6449 0.4152 0.2596 0.039 Uiso 1 1 calc R . . C37 C 0.3950(10) 0.5756(5) 0.7920(8) 0.047(3) Uani 1 1 d . . . H37A H 0.4080 0.5959 0.8616 0.056 Uiso 1 1 calc R . . H37B H 0.3151 0.5765 0.7771 0.056 Uiso 1 1 calc R . . C38 C 0.4319(9) 0.5109(5) 0.7977(8) 0.044(2) Uani 1 1 d . . . C39 C 0.8677(10) 0.8366(5) 0.7806(7) 0.042(3) Uani 1 1 d . . . H39A H 0.8876 0.8198 0.8515 0.051 Uiso 1 1 calc R . . H39B H 0.9133 0.8738 0.7682 0.051 Uiso 1 1 calc R . . C40 C 0.7502(10) 0.8552(5) 0.7813(8) 0.053(3) Uani 1 1 d . . . C41 C 1.0260(10) 0.4834(5) 0.8031(9) 0.053(3) Uani 1 1 d U . . H41A H 1.0702 0.4457 0.7899 0.064 Uiso 1 1 calc R . . H41B H 0.9833 0.4764 0.8688 0.064 Uiso 1 1 calc R . . C42 C 1.1035(10) 0.5382(5) 0.8209(9) 0.051(3) Uani 1 1 d U . . C43 C 0.6831(7) 0.8333(4) 0.1898(6) 0.0250(16) Uani 1 1 d . . . H43A H 0.6477 0.8153 0.1257 0.030 Uiso 1 1 calc R . . H43B H 0.6509 0.8749 0.2012 0.030 Uiso 1 1 calc R . . C44 C 0.8025(6) 0.8406(3) 0.1690(6) 0.0211(14) Uani 1 1 d . . . C45 C 1.1037(12) 0.5652(6) 0.1778(14) 0.084(6) Uani 1 1 d . . . H45A H 1.1844 0.5606 0.1830 0.101 Uiso 1 1 calc R . . H45B H 1.0864 0.5902 0.1137 0.101 Uiso 1 1 calc R . . C46 C 1.0494(9) 0.5004(5) 0.1681(12) 0.064(4) Uani 1 1 d . . . C47 C 0.4805(7) 0.4872(3) 0.1997(6) 0.0261(16) Uani 1 1 d . . . H47A H 0.5224 0.4766 0.1350 0.031 Uiso 1 1 calc R . . H47B H 0.4317 0.4518 0.2158 0.031 Uiso 1 1 calc R . . C48 C 0.4107(7) 0.5433(4) 0.1767(6) 0.0276(16) Uani 1 1 d . . . Eu1 Eu 0.25718(3) 0.45812(2) 1.00340(2) 0.01701(9) Uani 1 1 d . . . N1 N 0.7614(6) 0.6307(3) 0.6821(6) 0.0287(14) Uani 1 1 d . . . N2 N 0.4554(9) 0.6117(4) 0.7050(8) 0.037(2) Uani 1 1 d . . . H2C H 0.4581 0.5875 0.6437 0.044 Uiso 1 1 calc R . . N3 N 0.8942(7) 0.7888(3) 0.6972(6) 0.0307(16) Uani 1 1 d . . . H3C H 0.8570 0.7993 0.6349 0.037 Uiso 1 1 calc R . . N4 N 0.9484(8) 0.4923(3) 0.7126(9) 0.060(3) Uani 1 1 d . . . H4C H 0.9861 0.5066 0.6534 0.073 Uiso 1 1 calc R . . N5 N 0.7587(5) 0.6292(3) 0.3224(5) 0.0197(12) Uani 1 1 d . . . N6 N 0.6562(5) 0.7931(3) 0.2843(5) 0.0209(13) Uani 1 1 d . . . H6C H 0.7022 0.8048 0.3402 0.025 Uiso 1 1 calc R . . N7 N 1.0606(6) 0.5978(4) 0.2769(9) 0.052(3) Uani 1 1 d . . . H7C H 1.0592 0.5700 0.3333 0.062 Uiso 1 1 calc R . . N8 N 0.5599(6) 0.4957(3) 0.2912(5) 0.0210(13) Uani 1 1 d . . . H8C H 0.5216 0.5114 0.3490 0.025 Uiso 1 1 calc R . . N9 N 0.3733(8) 0.5254(4) 0.4879(7) 0.050(2) Uani 1 1 d . . . N10 N 0.8066(8) 0.8708(4) 0.4750(7) 0.043(2) Uani 1 1 d . . . N11 N 0.7664(10) 0.6266(6) 0.0028(7) 0.060(3) Uani 1 1 d . . . O1 O 0.3754(7) 0.4776(3) 0.8637(6) 0.054(2) Uani 1 1 d . . . O2 O 0.5091(7) 0.4925(4) 0.7425(6) 0.0526(19) Uani 1 1 d . . . O3 O 0.6873(9) 0.8300(5) 0.7180(9) 0.102(4) Uani 1 1 d . . . O4 O 0.7277(8) 0.8990(4) 0.8444(6) 0.072(3) Uani 1 1 d . . . O5 O 1.0946(9) 0.5847(4) 0.7653(9) 0.074(3) Uani 1 1 d U . . O6 O 1.1653(7) 0.5327(4) 0.9025(7) 0.041(2) Uani 1 1 d U . . O7 O 0.8714(5) 0.8126(3) 0.2241(6) 0.0377(16) Uani 1 1 d . . . O8 O 0.8218(6) 0.8773(3) 0.0934(6) 0.0294(16) Uani 1 1 d . . . O9 O 0.9796(8) 0.4828(4) 0.2305(9) 0.080(3) Uani 1 1 d . . . O10 O 1.0889(6) 0.4695(3) 0.0909(6) 0.058(2) Uani 1 1 d . . . O11 O 0.4195(5) 0.5907(3) 0.2316(5) 0.0347(14) Uani 1 1 d . . . O12 O 0.3445(5) 0.5363(2) 0.0980(4) 0.0221(11) Uani 1 1 d . . . O13 O 0.3435(11) 0.4907(6) 0.4184(9) 0.122(5) Uani 1 1 d . . . O14 O 0.3046(6) 0.5464(4) 0.5567(7) 0.057(2) Uani 1 1 d . . . O15 O 0.4683(6) 0.5399(4) 0.4950(6) 0.0480(17) Uani 1 1 d . . . O16 O 0.7807(6) 0.8165(3) 0.4830(5) 0.0455(16) Uani 1 1 d . . . O17 O 0.8743(7) 0.8943(3) 0.5450(6) 0.0494(19) Uani 1 1 d . . . O18 O 0.7745(10) 0.9011(4) 0.4011(7) 0.079(3) Uani 1 1 d . . . O19 O 0.8442(12) 0.5908(6) 0.0031(9) 0.114(5) Uani 1 1 d . . . O20 O 0.6715(10) 0.6059(5) 0.0041(7) 0.082(3) Uani 1 1 d . . . O21 O 0.7777(9) 0.6840(5) 0.0041(7) 0.077(3) Uani 1 1 d . . . O1W O 0.4263(6) 0.3964(3) 1.0101(6) 0.0485(17) Uani 1 1 d U . . O2W O 0.6045(7) 0.4041(4) 0.8708(6) 0.0537(19) Uani 1 1 d U . . O3W O 0.7114(10) 0.4662(6) 1.0314(8) 0.099(3) Uani 1 1 d U . . O4W O 0.2622(8) 0.7984(4) 0.8244(8) 0.071(2) Uani 1 1 d U . . O5W O 0.2714(8) 0.7991(4) 0.1748(6) 0.061(2) Uani 1 1 d U . . O6W O 0.5114(8) 0.3066(4) 0.1347(6) 0.062(2) Uani 1 1 d U . . O7W O 0.8792(9) 0.3893(5) 0.0851(9) 0.087(3) Uani 1 1 d U . . O8W O 0.0604(9) 0.8195(5) 0.0932(8) 0.083(3) Uani 1 1 d U . . O9W O 0.3352(10) 0.6842(5) 0.0929(9) 0.086(3) Uani 1 1 d U . . O10W O 0.1924(13) 0.6802(6) 0.9017(11) 0.116(4) Uani 1 1 d U . . O11A O 0.5370(12) 0.7249(6) 1.0254(11) 0.065(3) Uani 0.70 1 d PU . . O11B O 0.513(3) 0.6961(14) 0.950(2) 0.060(5) Uani 0.30 1 d PU . . O12A O -0.009(3) 0.7258(14) 0.956(3) 0.084(5) Uani 0.40 1 d PU . . O12B O 0.0149(19) 0.7002(10) 1.0403(19) 0.090(4) Uani 0.60 1 d PU . . O13A O 0.101(3) 0.5060(15) 0.603(3) 0.134(6) Uani 0.50 1 d PU . . O13B O 0.093(4) 0.512(2) 0.524(3) 0.134(6) Uani 0.50 1 d PU . . O14A O 0.079(4) 0.517(2) 0.485(3) 0.134(6) Uani 0.50 1 d PU . . O14B O 0.160(3) 0.5115(15) 0.367(3) 0.140(7) Uani 0.50 1 d PU . . 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 0.050(6) 0.035(5) 0.030(4) 0.002(4) 0.002(4) 0.001(4) C2 0.025(4) 0.041(5) 0.032(4) 0.005(4) 0.001(3) 0.001(4) C3 0.018(4) 0.039(4) 0.033(4) 0.003(3) -0.003(3) 0.006(3) C4 0.032(5) 0.029(4) 0.036(4) -0.005(4) -0.001(4) -0.003(4) C5 0.027(4) 0.030(4) 0.032(4) 0.001(3) -0.005(3) 0.002(3) C6 0.043(6) 0.047(5) 0.037(5) -0.001(4) -0.025(4) -0.015(4) C7 0.020(3) 0.015(3) 0.024(3) -0.001(3) -0.005(3) -0.001(3) C8 0.032(4) 0.019(3) 0.018(3) 0.002(3) -0.003(3) 0.001(3) C9 0.019(4) 0.020(3) 0.034(4) 0.001(3) -0.005(3) 0.002(3) C10 0.023(4) 0.038(4) 0.032(4) -0.012(4) 0.008(3) -0.008(3) C11 0.016(3) 0.017(3) 0.021(3) -0.007(3) -0.001(3) -0.005(3) C12 0.023(4) 0.016(3) 0.019(3) 0.000(3) -0.001(3) -0.005(3) C13 0.031(5) 0.041(5) 0.042(5) 0.009(4) 0.015(4) 0.004(4) C14 0.016(4) 0.033(4) 0.034(4) 0.009(3) 0.006(3) 0.011(3) C15 0.042(5) 0.023(4) 0.026(4) 0.001(3) 0.004(4) 0.014(3) C16 0.028(4) 0.020(3) 0.034(4) -0.001(3) 0.006(3) 0.006(3) C17 0.027(4) 0.024(4) 0.030(4) 0.008(3) -0.001(3) 0.006(3) C18 0.024(4) 0.037(4) 0.031(4) 0.007(3) -0.008(3) -0.001(3) C19 0.016(4) 0.033(4) 0.039(4) 0.010(3) 0.004(3) -0.005(3) C20 0.018(5) 0.023(4) 0.039(5) 0.013(4) -0.008(4) 0.005(3) C21 0.045(6) 0.042(5) 0.038(5) 0.000(4) -0.003(5) -0.018(4) C22 0.018(4) 0.034(4) 0.037(4) 0.005(3) -0.005(3) -0.011(3) C23 0.013(4) 0.055(6) 0.049(5) 0.023(5) -0.001(4) 0.002(4) C24 0.010(4) 0.033(4) 0.083(7) 0.025(5) 0.012(4) 0.009(3) C25 0.009(3) 0.027(4) 0.054(5) -0.008(4) 0.005(3) -0.005(3) C26 0.024(4) 0.029(4) 0.039(4) -0.003(3) 0.004(3) -0.002(3) C27 0.035(5) 0.022(4) 0.030(4) -0.003(3) 0.002(3) -0.002(3) C28 0.018(5) 0.031(5) 0.091(8) -0.031(5) 0.016(5) -0.008(4) C29 0.051(7) 0.016(4) 0.074(7) 0.006(4) -0.035(6) 0.001(4) C30 0.029(4) 0.016(3) 0.053(5) 0.006(3) -0.020(4) -0.004(3) C31 0.024(4) 0.021(3) 0.069(6) 0.014(4) -0.002(4) 0.005(3) C32 0.033(5) 0.027(4) 0.043(5) 0.009(3) 0.008(4) 0.011(3) C33 0.041(5) 0.015(3) 0.033(4) 0.004(3) -0.002(4) -0.004(3) C34 0.018(4) 0.037(4) 0.038(4) 0.007(4) -0.006(3) -0.010(3) C35 0.025(4) 0.030(4) 0.039(4) 0.004(3) -0.001(4) -0.009(3) C36 0.041(6) 0.023(4) 0.033(5) -0.002(3) -0.003(4) -0.005(4) C37 0.065(8) 0.040(5) 0.035(5) 0.017(4) -0.001(5) -0.027(5) C38 0.047(6) 0.046(5) 0.038(5) 0.003(4) 0.016(4) -0.011(5) C39 0.059(7) 0.045(6) 0.023(4) -0.008(4) -0.005(4) 0.019(5) C40 0.051(7) 0.065(7) 0.043(5) -0.023(5) -0.017(5) 0.028(5) C41 0.046(4) 0.046(4) 0.068(5) 0.009(4) -0.025(4) -0.003(3) C42 0.047(4) 0.043(4) 0.061(4) 0.008(4) -0.018(4) -0.007(3) C43 0.020(4) 0.027(4) 0.028(4) 0.016(3) 0.002(3) 0.001(3) C44 0.018(3) 0.018(3) 0.027(4) 0.003(3) -0.001(3) 0.005(3) C45 0.053(8) 0.069(8) 0.132(13) -0.065(9) 0.067(9) -0.015(6) C46 0.035(6) 0.043(5) 0.115(10) -0.045(6) 0.029(6) -0.009(4) C47 0.026(4) 0.022(3) 0.030(4) -0.007(3) -0.007(3) -0.003(3) C48 0.030(4) 0.023(4) 0.029(4) -0.002(3) -0.001(3) -0.006(3) Eu1 0.02136(15) 0.01644(14) 0.01319(13) -0.00014(18) -0.00197(10) -0.0054(2) N1 0.026(4) 0.026(3) 0.034(4) -0.003(3) 0.002(3) -0.002(3) N2 0.034(5) 0.039(5) 0.038(5) 0.018(4) -0.009(4) -0.011(4) N3 0.038(5) 0.017(3) 0.037(4) -0.006(3) 0.009(3) -0.002(3) N4 0.050(6) 0.017(4) 0.114(9) 0.012(4) -0.061(6) -0.006(3) N5 0.015(3) 0.015(3) 0.028(3) -0.001(2) 0.002(2) -0.004(2) N6 0.022(3) 0.019(3) 0.021(3) 0.005(2) 0.000(3) 0.006(2) N7 0.013(3) 0.038(4) 0.104(8) -0.037(5) 0.023(4) -0.006(3) N8 0.027(4) 0.016(3) 0.020(3) -0.003(2) -0.004(3) -0.006(3) N9 0.046(5) 0.056(5) 0.050(5) 0.003(4) 0.009(4) -0.013(4) N10 0.053(5) 0.033(4) 0.044(5) -0.007(3) -0.001(4) 0.008(4) N11 0.071(8) 0.074(7) 0.033(5) -0.006(4) 0.001(5) 0.012(6) O1 0.069(5) 0.039(4) 0.056(4) 0.008(3) 0.031(4) -0.012(3) O2 0.042(4) 0.055(4) 0.061(5) 0.008(4) 0.022(4) 0.006(3) O3 0.086(8) 0.103(8) 0.115(8) -0.086(7) -0.055(7) 0.042(6) O4 0.091(7) 0.073(5) 0.051(4) -0.052(4) -0.044(5) 0.051(5) O5 0.070(5) 0.061(4) 0.088(5) 0.028(4) -0.034(4) -0.012(3) O6 0.031(3) 0.041(3) 0.051(4) 0.011(3) -0.027(3) -0.012(3) O7 0.022(3) 0.044(4) 0.047(4) 0.026(3) -0.003(3) 0.004(3) O8 0.027(4) 0.021(3) 0.040(4) 0.010(3) 0.001(3) 0.004(3) O9 0.056(5) 0.056(4) 0.127(8) -0.050(5) 0.062(5) -0.027(4) O10 0.047(4) 0.053(6) 0.073(4) -0.037(4) 0.023(3) -0.002(3) O11 0.032(3) 0.035(3) 0.037(3) -0.016(3) -0.005(3) 0.006(3) O12 0.020(3) 0.028(3) 0.018(2) -0.006(2) -0.004(2) -0.004(2) O13 0.113(10) 0.162(11) 0.091(7) -0.070(8) 0.060(7) -0.079(8) O14 0.035(4) 0.061(5) 0.075(5) -0.003(4) 0.019(4) -0.003(3) O15 0.027(3) 0.064(4) 0.053(4) 0.012(4) 0.013(3) 0.013(3) O16 0.040(4) 0.045(4) 0.051(4) -0.006(3) -0.001(3) -0.015(3) O17 0.047(5) 0.036(3) 0.065(5) -0.012(3) -0.013(4) -0.008(3) O18 0.139(10) 0.045(4) 0.052(5) -0.001(4) -0.028(6) 0.003(5) O19 0.131(12) 0.134(10) 0.077(7) -0.054(7) -0.039(7) 0.069(9) O20 0.078(8) 0.109(8) 0.058(6) 0.021(5) -0.006(5) -0.012(6) O21 0.097(8) 0.069(6) 0.064(6) -0.005(4) 0.036(5) -0.004(5) O1W 0.045(3) 0.049(3) 0.051(3) -0.022(3) -0.010(3) 0.011(3) O2W 0.046(4) 0.059(4) 0.056(3) -0.010(3) 0.001(3) 0.010(3) O3W 0.098(5) 0.097(5) 0.103(5) -0.017(4) -0.007(4) -0.003(4) O4W 0.064(4) 0.073(4) 0.077(4) -0.004(4) -0.008(4) -0.002(3) O5W 0.060(4) 0.067(4) 0.057(4) 0.002(3) 0.001(3) -0.006(3) O6W 0.062(4) 0.071(4) 0.053(4) 0.003(3) -0.005(3) 0.006(3) O7W 0.081(5) 0.077(4) 0.101(5) 0.003(4) -0.025(4) -0.017(4) O8W 0.061(4) 0.096(5) 0.093(5) -0.025(4) 0.012(4) -0.004(4) O9W 0.090(5) 0.073(4) 0.095(5) 0.018(4) 0.012(4) 0.008(4) O10W 0.119(6) 0.107(6) 0.122(6) -0.021(4) 0.015(4) -0.013(4) O11A 0.060(5) 0.068(5) 0.067(5) 0.002(4) -0.007(4) -0.001(4) O11B 0.060(6) 0.061(6) 0.058(6) 0.003(4) 0.002(4) 0.003(4) O12A 0.084(6) 0.085(6) 0.082(6) -0.005(4) 0.001(4) 0.000(4) O12B 0.092(6) 0.089(6) 0.088(5) 0.000(4) 0.004(4) 0.003(4) O13A 0.136(7) 0.131(6) 0.135(6) -0.001(4) -0.001(4) -0.002(4) O13B 0.136(7) 0.130(6) 0.135(6) -0.001(4) -0.001(3) -0.002(4) O14A 0.135(7) 0.130(6) 0.135(6) -0.001(4) -0.001(3) -0.001(4) O14B 0.142(8) 0.139(9) 0.140(7) 0.004(5) 0.004(5) 0.000(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 1.485(13) . ? C1 N1 1.498(12) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 N2 1.498(13) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 N1 1.499(11) . ? C3 C4 1.500(12) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 N3 1.520(11) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 N1 1.443(11) . ? C5 C6 1.501(12) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 N4 1.593(15) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 N5 1.458(8) . ? C7 C8 1.513(10) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 N6 1.511(9) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 N5 1.465(9) . ? C9 C10 1.520(11) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 N7 1.523(12) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 N5 1.455(9) . ? C11 C12 1.530(9) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 N8 1.514(9) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.506(11) . ? C13 N2 1.547(13) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.354(12) . ? C14 C19 1.398(12) . ? C15 C16 1.407(11) . ? C15 H15 0.9500 . ? C16 C17 1.398(11) . ? C16 H16 0.9500 . ? C17 C18 1.404(11) . ? C17 C20 1.521(12) . ? C18 C19 1.394(11) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C20 N6 1.471(12) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.468(13) . ? C21 N3 1.491(13) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.372(13) . ? C22 C27 1.388(11) . ? C23 C24 1.375(15) . ? C23 H23 0.9500 . ? C24 C25 1.386(13) . ? C24 H24 0.9500 . ? C25 C26 1.368(11) . ? C25 C28 1.508(13) . ? C26 C27 1.397(11) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? C28 N7 1.523(12) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 N4 1.512(11) . ? C29 C30 1.515(13) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 C35 1.388(12) . ? C30 C31 1.389(14) . ? C31 C32 1.388(13) . ? C31 H31 0.9500 . ? C32 C33 1.417(13) . ? C32 H32 0.9500 . ? C33 C34 1.378(12) . ? C33 C36 1.481(13) . ? C34 C35 1.382(11) . ? C34 H34 0.9500 . ? C35 H35 0.9500 . ? C36 N8 1.519(10) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.467(15) . ? C37 N2 1.534(12) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 O2 1.238(12) . ? C38 O1 1.299(11) . ? C39 C40 1.487(15) . ? C39 N3 1.505(11) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 O3 1.228(13) . ? C40 O4 1.265(11) . ? C41 N4 1.486(13) . ? C41 C42 1.530(14) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 O5 1.226(13) . ? C42 O6 1.272(12) . ? C43 C44 1.489(10) . ? C43 N6 1.507(9) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 O7 1.241(9) . ? C44 O8 1.259(10) . ? C45 N7 1.527(13) . ? C45 C46 1.550(15) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 O9 1.221(14) . ? C46 O10 1.274(12) . ? C47 C48 1.507(11) . ? C47 N8 1.508(10) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 O11 1.237(9) . ? C48 O12 1.280(9) . ? Eu1 O4 2.304(6) 2_647 ? Eu1 O1 2.316(7) . ? Eu1 O12 2.318(5) 1_556 ? Eu1 O6 2.331(8) 1_455 ? Eu1 O8 2.331(7) 2_646 ? Eu1 O10 2.346(7) 1_456 ? Eu1 O1W 2.454(7) . ? N2 H2C 0.9300 . ? N3 H3C 0.9300 . ? N4 H4C 0.9300 . ? N6 H6C 0.9300 . ? N7 H7C 0.9300 . ? N8 H8C 0.9300 . ? N9 O15 1.201(12) . ? N9 O13 1.204(13) . ? N9 O14 1.290(12) . ? N10 O18 1.198(11) . ? N10 O16 1.218(10) . ? N10 O17 1.304(11) . ? N11 O19 1.223(15) . ? N11 O20 1.241(15) . ? N11 O21 1.246(14) . ? O4 Eu1 2.304(6) 2_657 ? O6 Eu1 2.331(8) 1_655 ? O8 Eu1 2.331(7) 2_656 ? O10 Eu1 2.346(7) 1_654 ? O12 Eu1 2.318(5) 1_554 ? O11A O11B 1.17(3) . ? O12A O12B 1.22(3) . ? O13A O13B 1.01(4) . ? O13A O14A 1.53(5) . ? O13B O14A 0.53(6) . ? O14A O14B 1.79(5) . ? 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 N1 109.7(7) . . ? C2 C1 H1A 109.7 . . ? N1 C1 H1A 109.7 . . ? C2 C1 H1B 109.7 . . ? N1 C1 H1B 109.7 . . ? H1A C1 H1B 108.2 . . ? C1 C2 N2 109.5(8) . . ? C1 C2 H2A 109.8 . . ? N2 C2 H2A 109.8 . . ? C1 C2 H2B 109.8 . . ? N2 C2 H2B 109.8 . . ? H2A C2 H2B 108.2 . . ? N1 C3 C4 107.9(7) . . ? N1 C3 H3A 110.1 . . ? C4 C3 H3A 110.1 . . ? N1 C3 H3B 110.1 . . ? C4 C3 H3B 110.1 . . ? H3A C3 H3B 108.4 . . ? C3 C4 N3 110.3(7) . . ? C3 C4 H4A 109.6 . . ? N3 C4 H4A 109.6 . . ? C3 C4 H4B 109.6 . . ? N3 C4 H4B 109.6 . . ? H4A C4 H4B 108.1 . . ? N1 C5 C6 107.9(8) . . ? N1 C5 H5A 110.1 . . ? C6 C5 H5A 110.1 . . ? N1 C5 H5B 110.1 . . ? C6 C5 H5B 110.1 . . ? H5A C5 H5B 108.4 . . ? C5 C6 N4 107.5(8) . . ? C5 C6 H6A 110.2 . . ? N4 C6 H6A 110.2 . . ? C5 C6 H6B 110.2 . . ? N4 C6 H6B 110.2 . . ? H6A C6 H6B 108.5 . . ? N5 C7 C8 109.5(6) . . ? N5 C7 H7A 109.8 . . ? C8 C7 H7A 109.8 . . ? N5 C7 H7B 109.8 . . ? C8 C7 H7B 109.8 . . ? H7A C7 H7B 108.2 . . ? N6 C8 C7 111.9(6) . . ? N6 C8 H8A 109.2 . . ? C7 C8 H8A 109.2 . . ? N6 C8 H8B 109.2 . . ? C7 C8 H8B 109.2 . . ? H8A C8 H8B 107.9 . . ? N5 C9 C10 108.9(6) . . ? N5 C9 H9A 109.9 . . ? C10 C9 H9A 109.9 . . ? N5 C9 H9B 109.9 . . ? C10 C9 H9B 109.9 . . ? H9A C9 H9B 108.3 . . ? C9 C10 N7 111.1(8) . . ? C9 C10 H10A 109.4 . . ? N7 C10 H10A 109.4 . . ? C9 C10 H10B 109.4 . . ? N7 C10 H10B 109.4 . . ? H10A C10 H10B 108.0 . . ? N5 C11 C12 109.0(6) . . ? N5 C11 H11A 109.9 . . ? C12 C11 H11A 109.9 . . ? N5 C11 H11B 109.9 . . ? C12 C11 H11B 109.9 . . ? H11A C11 H11B 108.3 . . ? N8 C12 C11 111.6(6) . . ? N8 C12 H12A 109.3 . . ? C11 C12 H12A 109.3 . . ? N8 C12 H12B 109.3 . . ? C11 C12 H12B 109.3 . . ? H12A C12 H12B 108.0 . . ? C14 C13 N2 110.8(8) . . ? C14 C13 H13A 109.5 . . ? N2 C13 H13A 109.5 . . ? C14 C13 H13B 109.5 . . ? N2 C13 H13B 109.5 . . ? H13A C13 H13B 108.1 . . ? C15 C14 C19 119.9(7) . . ? C15 C14 C13 121.2(8) . . ? C19 C14 C13 118.8(8) . . ? C14 C15 C16 121.6(8) . . ? C14 C15 H15 119.2 . . ? C16 C15 H15 119.2 . . ? C17 C16 C15 118.8(8) . . ? C17 C16 H16 120.6 . . ? C15 C16 H16 120.6 . . ? C16 C17 C18 119.8(7) . . ? C16 C17 C20 119.5(8) . . ? C18 C17 C20 120.7(8) . . ? C19 C18 C17 119.7(8) . . ? C19 C18 H18 120.2 . . ? C17 C18 H18 120.2 . . ? C18 C19 C14 120.1(8) . . ? C18 C19 H19 119.9 . . ? C14 C19 H19 119.9 . . ? N6 C20 C17 114.3(7) . . ? N6 C20 H20A 108.7 . . ? C17 C20 H20A 108.7 . . ? N6 C20 H20B 108.7 . . ? C17 C20 H20B 108.7 . . ? H20A C20 H20B 107.6 . . ? C22 C21 N3 114.1(7) . . ? C22 C21 H21A 108.7 . . ? N3 C21 H21A 108.7 . . ? C22 C21 H21B 108.7 . . ? N3 C21 H21B 108.7 . . ? H21A C21 H21B 107.6 . . ? C23 C22 C27 118.3(8) . . ? C23 C22 C21 121.4(8) . . ? C27 C22 C21 120.3(8) . . ? C22 C23 C24 121.4(8) . . ? C22 C23 H23 119.3 . . ? C24 C23 H23 119.3 . . ? C23 C24 C25 120.6(8) . . ? C23 C24 H24 119.7 . . ? C25 C24 H24 119.7 . . ? C26 C25 C24 118.8(8) . . ? C26 C25 C28 119.5(9) . . ? C24 C25 C28 121.7(9) . . ? C25 C26 C27 120.6(8) . . ? C25 C26 H26 119.7 . . ? C27 C26 H26 119.7 . . ? C22 C27 C26 120.4(8) . . ? C22 C27 H27 119.8 . . ? C26 C27 H27 119.8 . . ? C25 C28 N7 111.8(8) . . ? C25 C28 H28A 109.3 . . ? N7 C28 H28A 109.2 . . ? C25 C28 H28B 109.2 . . ? N7 C28 H28B 109.3 . . ? H28A C28 H28B 107.9 . . ? N4 C29 C30 113.9(7) . . ? N4 C29 H29A 108.8 . . ? C30 C29 H29A 108.8 . . ? N4 C29 H29B 108.8 . . ? C30 C29 H29B 108.8 . . ? H29A C29 H29B 107.7 . . ? C35 C30 C31 120.0(8) . . ? C35 C30 C29 118.0(9) . . ? C31 C30 C29 122.0(9) . . ? C32 C31 C30 120.2(9) . . ? C32 C31 H31 119.9 . . ? C30 C31 H31 119.9 . . ? C31 C32 C33 120.3(8) . . ? C31 C32 H32 119.9 . . ? C33 C32 H32 119.9 . . ? C34 C33 C32 117.7(8) . . ? C34 C33 C36 122.6(9) . . ? C32 C33 C36 119.6(8) . . ? C33 C34 C35 122.5(8) . . ? C33 C34 H34 118.8 . . ? C35 C34 H34 118.8 . . ? C34 C35 C30 119.3(8) . . ? C34 C35 H35 120.3 . . ? C30 C35 H35 120.3 . . ? C33 C36 N8 114.4(6) . . ? C33 C36 H36A 108.7 . . ? N8 C36 H36A 108.7 . . ? C33 C36 H36B 108.7 . . ? N8 C36 H36B 108.7 . . ? H36A C36 H36B 107.6 . . ? C38 C37 N2 111.6(10) . . ? C38 C37 H37A 109.3 . . ? N2 C37 H37A 109.3 . . ? C38 C37 H37B 109.3 . . ? N2 C37 H37B 109.3 . . ? H37A C37 H37B 108.0 . . ? O2 C38 O1 126.0(10) . . ? O2 C38 C37 120.8(9) . . ? O1 C38 C37 113.2(9) . . ? C40 C39 N3 113.6(8) . . ? C40 C39 H39A 108.8 . . ? N3 C39 H39A 108.8 . . ? C40 C39 H39B 108.8 . . ? N3 C39 H39B 108.8 . . ? H39A C39 H39B 107.7 . . ? O3 C40 O4 126.8(11) . . ? O3 C40 C39 118.2(9) . . ? O4 C40 C39 114.8(9) . . ? N4 C41 C42 113.6(8) . . ? N4 C41 H41A 108.8 . . ? C42 C41 H41A 108.8 . . ? N4 C41 H41B 108.8 . . ? C42 C41 H41B 108.8 . . ? H41A C41 H41B 107.7 . . ? O5 C42 O6 125.7(10) . . ? O5 C42 C41 119.9(9) . . ? O6 C42 C41 114.0(9) . . ? C44 C43 N6 114.7(6) . . ? C44 C43 H43A 108.6 . . ? N6 C43 H43A 108.6 . . ? C44 C43 H43B 108.6 . . ? N6 C43 H43B 108.6 . . ? H43A C43 H43B 107.6 . . ? O7 C44 O8 126.7(8) . . ? O7 C44 C43 120.6(7) . . ? O8 C44 C43 112.7(7) . . ? N7 C45 C46 109.4(10) . . ? N7 C45 H45A 109.8 . . ? C46 C45 H45A 109.8 . . ? N7 C45 H45B 109.8 . . ? C46 C45 H45B 109.8 . . ? H45A C45 H45B 108.3 . . ? O9 C46 O10 126.5(10) . . ? O9 C46 C45 121.9(9) . . ? O10 C46 C45 111.6(10) . . ? C48 C47 N8 114.0(6) . . ? C48 C47 H47A 108.8 . . ? N8 C47 H47A 108.8 . . ? C48 C47 H47B 108.8 . . ? N8 C47 H47B 108.8 . . ? H47A C47 H47B 107.6 . . ? O11 C48 O12 125.4(8) . . ? O11 C48 C47 120.7(7) . . ? O12 C48 C47 113.9(6) . . ? O4 Eu1 O1 133.0(4) 2_647 . ? O4 Eu1 O12 86.8(2) 2_647 1_556 ? O1 Eu1 O12 88.3(2) . 1_556 ? O4 Eu1 O6 150.3(4) 2_647 1_455 ? O1 Eu1 O6 76.2(3) . 1_455 ? O12 Eu1 O6 89.6(3) 1_556 1_455 ? O4 Eu1 O8 92.8(3) 2_647 2_646 ? O1 Eu1 O8 89.9(3) . 2_646 ? O12 Eu1 O8 177.0(3) 1_556 2_646 ? O6 Eu1 O8 92.2(2) 1_455 2_646 ? O4 Eu1 O10 74.6(4) 2_647 1_456 ? O1 Eu1 O10 152.4(3) . 1_456 ? O12 Eu1 O10 94.8(2) 1_556 1_456 ? O6 Eu1 O10 76.4(3) 1_455 1_456 ? O8 Eu1 O10 87.9(2) 2_646 1_456 ? O4 Eu1 O1W 67.0(3) 2_647 . ? O1 Eu1 O1W 66.3(3) . . ? O12 Eu1 O1W 89.7(2) 1_556 . ? O6 Eu1 O1W 142.5(3) 1_455 . ? O8 Eu1 O1W 87.4(2) 2_646 . ? O10 Eu1 O1W 141.0(3) 1_456 . ? C5 N1 C1 114.1(7) . . ? C5 N1 C3 113.4(7) . . ? C1 N1 C3 111.6(6) . . ? C2 N2 C37 112.2(8) . . ? C2 N2 C13 111.6(8) . . ? C37 N2 C13 106.1(9) . . ? C2 N2 H2C 108.9 . . ? C37 N2 H2C 108.9 . . ? C13 N2 H2C 108.9 . . ? C21 N3 C39 110.0(8) . . ? C21 N3 C4 112.3(7) . . ? C39 N3 C4 109.6(7) . . ? C21 N3 H3C 108.3 . . ? C39 N3 H3C 108.3 . . ? C4 N3 H3C 108.3 . . ? C41 N4 C29 107.9(7) . . ? C41 N4 C6 110.7(9) . . ? C29 N4 C6 109.0(8) . . ? C41 N4 H4C 109.8 . . ? C29 N4 H4C 109.8 . . ? C6 N4 H4C 109.8 . . ? C11 N5 C7 114.7(6) . . ? C11 N5 C9 114.4(6) . . ? C7 N5 C9 114.2(5) . . ? C20 N6 C43 107.3(6) . . ? C20 N6 C8 114.8(6) . . ? C43 N6 C8 111.1(6) . . ? C20 N6 H6C 107.8 . . ? C43 N6 H6C 107.8 . . ? C8 N6 H6C 107.8 . . ? C10 N7 C28 112.1(7) . . ? C10 N7 C45 109.6(10) . . ? C28 N7 C45 107.2(8) . . ? C10 N7 H7C 109.3 . . ? C28 N7 H7C 109.3 . . ? C45 N7 H7C 109.3 . . ? C47 N8 C12 111.6(6) . . ? C47 N8 C36 107.9(6) . . ? C12 N8 C36 112.0(6) . . ? C47 N8 H8C 108.4 . . ? C12 N8 H8C 108.4 . . ? C36 N8 H8C 108.4 . . ? O15 N9 O13 120.2(11) . . ? O15 N9 O14 119.3(9) . . ? O13 N9 O14 120.6(11) . . ? O18 N10 O16 120.3(9) . . ? O18 N10 O17 120.8(9) . . ? O16 N10 O17 118.8(8) . . ? O19 N11 O20 119.7(15) . . ? O19 N11 O21 122.8(14) . . ? O20 N11 O21 117.4(12) . . ? C38 O1 Eu1 156.9(7) . . ? C40 O4 Eu1 156.4(7) . 2_657 ? C42 O6 Eu1 141.4(7) . 1_655 ? C44 O8 Eu1 141.8(6) . 2_656 ? C46 O10 Eu1 138.4(7) . 1_654 ? C48 O12 Eu1 140.0(5) . 1_554 ? O13B O13A O14A 5(5) . . ? O14A O13B O13A 167(10) . . ? O13B O14A O13A 9(9) . . ? O13B O14A O14B 126(10) . . ? O13A O14A O14B 135(3) . . ? 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 N1 C1 C2 N2 178.5(7) . . . . ? N1 C3 C4 N3 173.8(7) . . . . ? N1 C5 C6 N4 -178.2(6) . . . . ? N5 C7 C8 N6 -179.9(6) . . . . ? N5 C9 C10 N7 -178.8(6) . . . . ? N5 C11 C12 N8 179.7(6) . . . . ? N2 C13 C14 C15 -102.9(10) . . . . ? N2 C13 C14 C19 80.7(10) . . . . ? C19 C14 C15 C16 -2.8(12) . . . . ? C13 C14 C15 C16 -179.2(8) . . . . ? C14 C15 C16 C17 3.1(12) . . . . ? C15 C16 C17 C18 -1.5(12) . . . . ? C15 C16 C17 C20 178.6(8) . . . . ? C16 C17 C18 C19 -0.4(12) . . . . ? C20 C17 C18 C19 179.5(8) . . . . ? C17 C18 C19 C14 0.7(12) . . . . ? C15 C14 C19 C18 0.9(12) . . . . ? C13 C14 C19 C18 177.3(8) . . . . ? C16 C17 C20 N6 82.3(10) . . . . ? C18 C17 C20 N6 -97.6(10) . . . . ? N3 C21 C22 C23 -100.8(10) . . . . ? N3 C21 C22 C27 80.6(10) . . . . ? C27 C22 C23 C24 -1.5(12) . . . . ? C21 C22 C23 C24 179.8(8) . . . . ? C22 C23 C24 C25 1.4(13) . . . . ? C23 C24 C25 C26 0.1(12) . . . . ? C23 C24 C25 C28 178.3(8) . . . . ? C24 C25 C26 C27 -1.4(12) . . . . ? C28 C25 C26 C27 -179.6(8) . . . . ? C23 C22 C27 C26 0.2(12) . . . . ? C21 C22 C27 C26 178.9(8) . . . . ? C25 C26 C27 C22 1.2(13) . . . . ? C26 C25 C28 N7 -107.9(10) . . . . ? C24 C25 C28 N7 73.9(11) . . . . ? N4 C29 C30 C35 -106.3(11) . . . . ? N4 C29 C30 C31 74.7(12) . . . . ? C35 C30 C31 C32 0.9(12) . . . . ? C29 C30 C31 C32 179.9(7) . . . . ? C30 C31 C32 C33 0.4(12) . . . . ? C31 C32 C33 C34 -1.0(11) . . . . ? C31 C32 C33 C36 -179.5(7) . . . . ? C32 C33 C34 C35 0.1(12) . . . . ? C36 C33 C34 C35 178.6(8) . . . . ? C33 C34 C35 C30 1.2(12) . . . . ? C31 C30 C35 C34 -1.7(12) . . . . ? C29 C30 C35 C34 179.2(7) . . . . ? C34 C33 C36 N8 84.1(10) . . . . ? C32 C33 C36 N8 -97.5(9) . . . . ? N2 C37 C38 O2 5.4(15) . . . . ? N2 C37 C38 O1 -174.0(9) . . . . ? N3 C39 C40 O3 1.5(17) . . . . ? N3 C39 C40 O4 -174.3(10) . . . . ? N4 C41 C42 O5 2.8(19) . . . . ? N4 C41 C42 O6 175.6(11) . . . . ? N6 C43 C44 O7 3.2(11) . . . . ? N6 C43 C44 O8 -176.1(7) . . . . ? N7 C45 C46 O9 3(2) . . . . ? N7 C45 C46 O10 -175.1(12) . . . . ? N8 C47 C48 O11 -1.3(12) . . . . ? N8 C47 C48 O12 179.0(7) . . . . ? C6 C5 N1 C1 -88.3(8) . . . . ? C6 C5 N1 C3 142.4(7) . . . . ? C2 C1 N1 C5 138.8(7) . . . . ? C2 C1 N1 C3 -91.0(8) . . . . ? C4 C3 N1 C5 -88.6(8) . . . . ? C4 C3 N1 C1 140.8(7) . . . . ? C1 C2 N2 C37 132.3(9) . . . . ? C1 C2 N2 C13 -108.7(9) . . . . ? C38 C37 N2 C2 -76.0(11) . . . . ? C38 C37 N2 C13 161.8(9) . . . . ? C14 C13 N2 C2 64.6(11) . . . . ? C14 C13 N2 C37 -172.9(8) . . . . ? C22 C21 N3 C39 -168.8(8) . . . . ? C22 C21 N3 C4 68.8(10) . . . . ? C40 C39 N3 C21 159.8(9) . . . . ? C40 C39 N3 C4 -76.2(11) . . . . ? C3 C4 N3 C21 -107.3(8) . . . . ? C3 C4 N3 C39 130.1(8) . . . . ? C42 C41 N4 C29 166.9(11) . . . . ? C42 C41 N4 C6 -74.0(13) . . . . ? C30 C29 N4 C41 -174.8(11) . . . . ? C30 C29 N4 C6 65.1(13) . . . . ? C5 C6 N4 C41 132.6(8) . . . . ? C5 C6 N4 C29 -109.0(9) . . . . ? C12 C11 N5 C7 138.6(6) . . . . ? C12 C11 N5 C9 -86.5(7) . . . . ? C8 C7 N5 C11 -87.7(7) . . . . ? C8 C7 N5 C9 137.4(7) . . . . ? C10 C9 N5 C11 139.2(6) . . . . ? C10 C9 N5 C7 -85.8(8) . . . . ? C17 C20 N6 C43 -179.7(7) . . . . ? C17 C20 N6 C8 56.3(10) . . . . ? C44 C43 N6 C20 161.1(7) . . . . ? C44 C43 N6 C8 -72.6(8) . . . . ? C7 C8 N6 C20 -104.7(8) . . . . ? C7 C8 N6 C43 133.4(7) . . . . ? C9 C10 N7 C28 -106.6(10) . . . . ? C9 C10 N7 C45 134.5(9) . . . . ? C25 C28 N7 C10 60.2(13) . . . . ? C25 C28 N7 C45 -179.5(11) . . . . ? C46 C45 N7 C10 -75.9(15) . . . . ? C46 C45 N7 C28 162.2(12) . . . . ? C48 C47 N8 C12 -69.4(9) . . . . ? C48 C47 N8 C36 167.2(7) . . . . ? C11 C12 N8 C47 134.4(6) . . . . ? C11 C12 N8 C36 -104.6(7) . . . . ? C33 C36 N8 C47 -176.1(8) . . . . ? C33 C36 N8 C12 60.7(10) . . . . ? O2 C38 O1 Eu1 163.0(14) . . . . ? C37 C38 O1 Eu1 -18(3) . . . . ? O4 Eu1 O1 C38 -126(2) 2_647 . . . ? O12 Eu1 O1 C38 -42(2) 1_556 . . . ? O6 Eu1 O1 C38 48(2) 1_455 . . . ? O8 Eu1 O1 C38 140(2) 2_646 . . . ? O10 Eu1 O1 C38 55(2) 1_456 . . . ? O1W Eu1 O1 C38 -133(2) . . . . ? O3 C40 O4 Eu1 150.8(19) . . . 2_657 ? C39 C40 O4 Eu1 -34(3) . . . 2_657 ? O5 C42 O6 Eu1 -154.8(11) . . . 1_655 ? C41 C42 O6 Eu1 33(2) . . . 1_655 ? O7 C44 O8 Eu1 -158.3(7) . . . 2_656 ? C43 C44 O8 Eu1 20.9(13) . . . 2_656 ? O9 C46 O10 Eu1 -145.2(12) . . . 1_654 ? C45 C46 O10 Eu1 33(2) . . . 1_654 ? O11 C48 O12 Eu1 -156.6(7) . . . 1_554 ? C47 C48 O12 Eu1 23.1(12) . . . 1_554 ? _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.980 _refine_diff_density_max 2.602 _refine_diff_density_min -2.081 _refine_diff_density_rms 0.156 # start Validation Reply Form _vrf_PLAT306_1b ; PROBLEM: Type_2 Test for isolated Oxygen Atoms. RESPONSE: The hydrogens of the lattice water molecules could not be located in the difference map and hence were omitted from the model. They have, however, been included in the formula for calculating molecular weight. ; _vrf_PLAT430_1b ; PROBLEM: Type_2 Test for short non-bonding inter D...A contacts. RESPONSE: Because of the disorderd water molecules, the hydrogen atoms have not been added. ; # end Validation Reply Form