# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2005 data_global _journal_name_full 'New J.Chem.(Nouv.J.Chim.)' _journal_coden_Cambridge 0440 _publ_contact_author_name 'Prof Linpei Jin' _publ_contact_author_address ; Department of Chemistry Beijing Normal University Beijing 100875, CHINA ; _publ_contact_author_email LPJIN@BNU.EDU.CN _publ_section_title ; Second ligand-directed self-assembly of lanthanide (III) coordination polymers with 1,4-naphthalenedicarboxylate ; loop_ _publ_author_name 'Linpei Jin' 'Song Gao' 'Shao-Zhe Lu' data_complex1 _database_code_depnum_ccdc_archive 'CCDC 245416' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H26 Eu2 O16' _chemical_formula_weight 1018.49 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 Tetragonal _symmetry_space_group_name_H-M I4(1)cd loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-y, x+1/2, z+1/4' 'y+1/2, -x, z+3/4' 'x, -y, z+1/2' '-x+1/2, y+1/2, z' '-y, -x+1/2, z+3/4' 'y+1/2, x, z+1/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1, z+1' '-y+1/2, x+1, z+3/4' 'y+1, -x+1/2, z+5/4' 'x+1/2, -y+1/2, z+1' '-x+1, y+1, z+1/2' '-y+1/2, -x+1, z+5/4' 'y+1, x+1/2, z+3/4' _cell_length_a 30.392(4) _cell_length_b 30.392(4) _cell_length_c 15.737(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 14535(5) _cell_formula_units_Z 16 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 916 _cell_measurement_theta_min 2.74 _cell_measurement_theta_max 25.49 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas NONE _exptl_crystal_density_diffrn 1.862 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7936 _exptl_absorpt_coefficient_mu 3.495 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.705865 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 36344 _diffrn_reflns_av_R_equivalents 0.0915 _diffrn_reflns_av_sigmaI/netI 0.0687 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_h_max 36 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.74 _diffrn_reflns_theta_max 25.00 _reflns_number_total 6336 _reflns_number_gt 4786 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0182P)^2^+11.8349P] 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 mixed _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 -0.024(15) _refine_ls_number_reflns 6336 _refine_ls_number_parameters 496 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0679 _refine_ls_R_factor_gt 0.0387 _refine_ls_wR_factor_ref 0.0657 _refine_ls_wR_factor_gt 0.0586 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.030 _refine_ls_shift/su_max 0.001 _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 0.476399(12) 0.271040(12) 0.68268(2) 0.02086(11) Uani 1 1 d . . . Eu2 Eu 0.472406(12) 0.277864(12) 0.93564(2) 0.01936(11) Uani 1 1 d . . . O1 O 0.45406(17) 0.32001(17) 0.8099(4) 0.0244(13) Uani 1 1 d . . . O2 O 0.41190(17) 0.31614(18) 0.6972(4) 0.0335(15) Uani 1 1 d . . . O3 O 0.25904(18) 0.46743(18) 0.8237(4) 0.0236(15) Uani 1 1 d . . . O4 O 0.30308(18) 0.4975(2) 0.9179(5) 0.044(2) Uani 1 1 d . . . O5 O 0.39134(18) 0.28917(18) 0.9498(4) 0.0358(16) Uani 1 1 d . . . O6 O 0.4356(2) 0.33324(19) 1.0185(4) 0.0342(16) Uani 1 1 d . . . O7 O 0.24440(18) 0.47546(19) 1.0546(4) 0.0314(15) Uani 1 1 d . . . O8 O 0.26540(18) 0.45899(18) 1.1825(4) 0.0374(15) Uani 1 1 d . . . O9 O 0.4319(2) 0.2314(2) 0.7760(5) 0.051(2) Uani 1 1 d . . . O10 O 0.4520(3) 0.2057(2) 0.8991(4) 0.060(2) Uani 1 1 d . . . O11 O 0.33498(17) 0.03020(17) 0.6692(4) 0.0290(14) Uani 1 1 d . . . O12 O 0.30931(19) 0.02626(18) 0.7966(3) 0.0250(14) Uani 1 1 d . . . C1 C 0.3911(3) 0.3690(3) 0.7987(5) 0.021(2) Uani 1 1 d . . . C2 C 0.3477(3) 0.3649(3) 0.7784(5) 0.026(2) Uani 1 1 d . . . H2 H 0.3380 0.3401 0.7491 0.031 Uiso 1 1 calc R . . C3 C 0.3176(3) 0.3979(3) 0.8014(5) 0.023(2) Uani 1 1 d . . . H3 H 0.2881 0.3947 0.7867 0.028 Uiso 1 1 calc R . . C4 C 0.3306(3) 0.4346(3) 0.8448(5) 0.0203(19) Uani 1 1 d . . . C5 C 0.3758(3) 0.4393(3) 0.8708(6) 0.030(2) Uani 1 1 d . . . C6 C 0.3923(3) 0.4752(3) 0.9195(7) 0.047(3) Uani 1 1 d . . . H6 H 0.3728 0.4970 0.9370 0.057 Uiso 1 1 calc R . . C7 C 0.4348(3) 0.4787(3) 0.9413(9) 0.064(3) Uani 1 1 d . . . H7 H 0.4443 0.5023 0.9743 0.077 Uiso 1 1 calc R . . C8 C 0.4646(3) 0.4471(3) 0.9144(8) 0.060(4) Uani 1 1 d . . . H8 H 0.4942 0.4499 0.9289 0.072 Uiso 1 1 calc R . . C9 C 0.4513(3) 0.4124(3) 0.8675(6) 0.043(3) Uani 1 1 d . . . H9 H 0.4721 0.3920 0.8496 0.051 Uiso 1 1 calc R . . C10 C 0.4068(3) 0.4061(3) 0.8447(6) 0.026(2) Uani 1 1 d . . . C11 C 0.4208(3) 0.3335(3) 0.7667(5) 0.0223(19) Uani 1 1 d . . . C12 C 0.2965(3) 0.4686(3) 0.8628(5) 0.027(2) Uani 1 1 d . . . C13 C 0.3595(3) 0.3527(3) 1.0229(6) 0.028(2) Uani 1 1 d . . . C14 C 0.3711(3) 0.3891(3) 1.0702(7) 0.043(3) Uani 1 1 d . . . H14 H 0.4004 0.3930 1.0853 0.051 Uiso 1 1 calc R . . C15 C 0.3402(3) 0.4201(3) 1.0962(6) 0.037(3) Uani 1 1 d . . . H15 H 0.3491 0.4438 1.1294 0.045 Uiso 1 1 calc R . . C16 C 0.2971(3) 0.4160(3) 1.0733(5) 0.030(2) Uani 1 1 d . . . C17 C 0.2831(3) 0.3804(3) 1.0241(6) 0.034(2) Uani 1 1 d . . . C18 C 0.2388(3) 0.3752(3) 0.9980(8) 0.056(3) Uani 1 1 d . . . H18 H 0.2180 0.3963 1.0129 0.068 Uiso 1 1 calc R . . C19 C 0.2264(4) 0.3399(4) 0.9517(9) 0.085(5) Uani 1 1 d . . . H19 H 0.1973 0.3379 0.9336 0.102 Uiso 1 1 calc R . . C20 C 0.2551(3) 0.3071(4) 0.9306(12) 0.092(5) Uani 1 1 d . . . H20 H 0.2449 0.2822 0.9021 0.110 Uiso 1 1 calc R . . C21 C 0.2997(3) 0.3106(3) 0.9517(7) 0.058(3) Uani 1 1 d . . . H21 H 0.3194 0.2890 0.9344 0.069 Uiso 1 1 calc R . . C22 C 0.3146(3) 0.3471(3) 0.9991(6) 0.032(2) Uani 1 1 d . . . C23 C 0.3965(3) 0.3230(3) 0.9959(6) 0.026(2) Uani 1 1 d . . . C24 C 0.2665(3) 0.4523(3) 1.1045(5) 0.029(2) Uani 1 1 d . . . C25 C 0.4111(3) 0.1590(3) 0.8084(6) 0.028(2) Uani 1 1 d . . . C26 C 0.3760(4) 0.1596(3) 0.7554(7) 0.059(3) Uani 1 1 d . . . H26 H 0.3686 0.1864 0.7311 0.070 Uiso 1 1 calc R . . C27 C 0.3500(3) 0.1232(3) 0.7342(7) 0.053(3) Uani 1 1 d . . . H27 H 0.3254 0.1264 0.6997 0.064 Uiso 1 1 calc R . . C28 C 0.3617(3) 0.0829(3) 0.7657(6) 0.032(2) Uani 1 1 d . . . C29 C 0.3998(3) 0.0789(3) 0.8208(6) 0.029(2) Uani 1 1 d . . . C30 C 0.4126(3) 0.0369(4) 0.8521(6) 0.052(3) Uani 1 1 d . . . H30 H 0.3967 0.0120 0.8368 0.063 Uiso 1 1 calc R . . C31 C 0.4477(3) 0.0330(4) 0.9041(8) 0.063(3) Uani 1 1 d . . . H31 H 0.4557 0.0054 0.9245 0.076 Uiso 1 1 calc R . . C32 C 0.4721(3) 0.0701(4) 0.9274(9) 0.064(3) Uani 1 1 d . . . H32 H 0.4957 0.0675 0.9648 0.077 Uiso 1 1 calc R . . C33 C 0.4607(4) 0.1109(3) 0.8937(7) 0.056(3) Uani 1 1 d . . . H33 H 0.4783 0.1350 0.9072 0.067 Uiso 1 1 calc R . . C34 C 0.4240(3) 0.1179(3) 0.8404(6) 0.029(2) Uani 1 1 d . . . C35 C 0.4340(3) 0.2006(3) 0.8292(7) 0.046(3) Uani 1 1 d . . . C36 C 0.3345(3) 0.0440(3) 0.7432(6) 0.023(2) Uani 1 1 d . . . O13 O 0.53125(17) 0.32824(17) 0.6791(4) 0.0379(14) Uani 1 1 d . . . O14 O 0.4214(2) 0.2328(2) 0.5896(4) 0.0476(19) Uani 1 1 d . . . O15 O 0.3852(4) 0.9338(3) 0.0381(5) 0.112(4) Uani 1 1 d . . . O16 O 0.1361(5) 0.0605(6) 0.8046(14) 0.094(6) Uani 0.50 1 d P . . O17 O 0.3360(6) 0.2681(7) 0.6200(13) 0.115(7) Uani 0.50 1 d P . . 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 0.0211(2) 0.0199(2) 0.0216(3) -0.0030(2) 0.0031(2) 0.00368(16) Eu2 0.0190(2) 0.0184(2) 0.0206(3) -0.0033(2) -0.0012(2) 0.00023(16) O1 0.026(3) 0.017(3) 0.030(3) -0.001(3) -0.009(3) 0.010(3) O2 0.034(3) 0.041(3) 0.025(4) -0.008(3) 0.001(3) 0.018(3) O3 0.017(3) 0.024(4) 0.030(4) -0.001(3) -0.001(3) 0.009(3) O4 0.024(3) 0.056(4) 0.053(6) -0.036(4) -0.008(4) 0.020(3) O5 0.028(3) 0.030(3) 0.049(4) -0.009(3) 0.004(3) 0.002(3) O6 0.032(4) 0.035(4) 0.036(4) -0.008(3) -0.001(3) 0.007(3) O7 0.031(3) 0.034(3) 0.030(3) 0.003(3) 0.005(3) 0.015(3) O8 0.042(3) 0.048(4) 0.022(3) 0.003(4) 0.002(4) 0.021(3) O9 0.038(4) 0.031(5) 0.083(6) 0.008(4) 0.032(4) -0.001(3) O10 0.093(6) 0.042(4) 0.047(5) -0.026(4) 0.029(4) -0.042(4) O11 0.036(3) 0.028(3) 0.023(4) -0.005(3) -0.002(3) -0.012(3) O12 0.032(4) 0.027(4) 0.016(3) 0.001(3) -0.008(3) -0.007(3) C1 0.022(5) 0.018(5) 0.024(5) 0.000(4) -0.004(4) 0.007(4) C2 0.038(6) 0.013(5) 0.025(5) -0.012(4) -0.002(4) 0.002(4) C3 0.010(4) 0.029(5) 0.031(5) -0.003(4) -0.004(4) 0.004(4) C4 0.025(5) 0.021(5) 0.015(4) 0.004(4) 0.009(4) 0.004(4) C5 0.025(5) 0.029(5) 0.035(5) -0.006(4) -0.002(4) -0.007(4) C6 0.034(5) 0.038(5) 0.069(8) -0.024(6) 0.001(6) 0.008(5) C7 0.028(5) 0.057(6) 0.107(10) -0.044(9) 0.001(7) -0.005(5) C8 0.022(5) 0.055(7) 0.103(10) -0.028(7) -0.013(6) -0.001(5) C9 0.023(5) 0.037(6) 0.068(7) -0.020(5) 0.003(5) 0.001(5) C10 0.021(5) 0.025(5) 0.032(6) 0.002(4) -0.001(4) 0.004(4) C11 0.025(5) 0.017(5) 0.024(5) -0.004(4) 0.010(4) 0.006(4) C12 0.025(5) 0.032(5) 0.023(5) -0.001(4) 0.010(4) 0.005(4) C13 0.022(5) 0.033(6) 0.029(6) 0.011(4) 0.002(4) 0.007(5) C14 0.029(6) 0.039(7) 0.060(8) -0.006(6) 0.002(5) 0.006(5) C15 0.029(6) 0.037(6) 0.045(6) -0.017(5) -0.002(5) 0.008(5) C16 0.034(6) 0.028(5) 0.027(6) -0.004(4) -0.001(4) 0.014(5) C17 0.024(5) 0.043(6) 0.035(5) -0.004(4) 0.005(4) 0.012(5) C18 0.026(5) 0.048(7) 0.096(9) -0.031(7) -0.012(6) 0.013(5) C19 0.030(6) 0.083(9) 0.141(14) -0.041(10) -0.031(8) 0.012(6) C20 0.035(6) 0.073(9) 0.168(14) -0.052(11) -0.017(10) 0.007(6) C21 0.056(7) 0.036(6) 0.081(9) -0.032(6) -0.003(6) 0.002(5) C22 0.032(5) 0.032(5) 0.031(5) 0.002(4) 0.001(4) 0.002(5) C23 0.032(5) 0.024(5) 0.023(5) 0.008(4) 0.007(4) 0.003(5) C24 0.035(6) 0.033(5) 0.018(5) 0.004(4) 0.008(4) 0.012(5) C25 0.048(6) 0.014(5) 0.023(5) -0.007(4) 0.007(5) -0.007(4) C26 0.097(10) 0.023(6) 0.055(8) 0.009(5) -0.007(7) -0.020(6) C27 0.062(7) 0.046(7) 0.052(7) 0.016(6) -0.025(6) -0.015(6) C28 0.032(6) 0.040(6) 0.025(5) 0.003(4) -0.006(4) -0.003(5) C29 0.024(5) 0.038(6) 0.027(5) 0.005(5) 0.007(4) -0.002(5) C30 0.043(7) 0.066(8) 0.048(7) 0.000(6) -0.001(5) -0.006(6) C31 0.049(7) 0.052(7) 0.088(10) 0.004(6) -0.022(7) 0.002(6) C32 0.035(6) 0.080(8) 0.078(8) -0.007(8) -0.006(7) -0.002(6) C33 0.060(8) 0.037(6) 0.072(8) -0.013(6) 0.008(6) -0.008(6) C34 0.025(5) 0.037(6) 0.025(5) -0.012(4) 0.006(4) -0.008(5) C35 0.054(7) 0.031(6) 0.053(8) -0.014(6) 0.041(6) -0.010(6) C36 0.024(5) 0.021(5) 0.023(5) -0.004(4) -0.006(4) -0.005(4) O13 0.045(4) 0.032(3) 0.036(4) 0.000(4) -0.007(4) -0.013(3) O14 0.048(4) 0.051(5) 0.044(4) -0.010(4) -0.004(4) -0.022(4) O15 0.134(9) 0.144(9) 0.058(6) -0.005(6) -0.021(6) 0.084(8) O16 0.069(12) 0.083(13) 0.130(16) 0.033(13) -0.022(12) 0.035(10) O17 0.071(13) 0.15(2) 0.123(16) -0.031(15) 0.003(12) 0.021(13) _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 O9 2.331(6) . ? Eu1 O4 2.400(5) 7_654 ? Eu1 O2 2.403(5) . ? Eu1 O13 2.409(5) . ? Eu1 O12 2.438(6) 11_544 ? Eu1 O7 2.458(6) 7_654 ? Eu1 O14 2.508(6) . ? Eu1 O1 2.585(6) . ? Eu1 O3 2.586(5) 7_654 ? Eu1 C12 2.865(8) 7_654 ? Eu1 C11 2.865(7) . ? Eu1 Eu2 3.9881(12) . ? Eu2 O10 2.349(6) . ? Eu2 O6 2.404(6) . ? Eu2 O1 2.422(6) . ? Eu2 O3 2.450(6) 12_454 ? Eu2 O8 2.466(5) 7_654 ? Eu2 O11 2.483(5) 8 ? Eu2 O5 2.497(5) . ? Eu2 O12 2.577(5) 8 ? Eu2 O7 2.687(6) 7_654 ? Eu2 C23 2.848(8) . ? Eu2 C36 2.917(8) 8 ? Eu2 C24 2.949(8) 7_654 ? O1 C11 1.285(9) . ? O2 C11 1.244(9) . ? O3 C12 1.293(10) . ? O3 Eu2 2.450(6) 11_544 ? O3 Eu1 2.586(5) 15_554 ? O4 C12 1.249(10) . ? O4 Eu1 2.400(5) 15_554 ? O5 C23 1.269(10) . ? O6 C23 1.281(10) . ? O7 C24 1.251(9) . ? O7 Eu1 2.458(6) 15_554 ? O7 Eu2 2.687(6) 15_554 ? O8 C24 1.246(10) . ? O8 Eu2 2.466(5) 15_554 ? O9 C35 1.256(11) . ? O10 C35 1.240(12) . ? O11 C36 1.237(10) . ? O11 Eu2 2.483(5) 16_444 ? O12 C36 1.257(9) . ? O12 Eu1 2.438(6) 12_454 ? O12 Eu2 2.577(5) 16_444 ? C1 C2 1.361(11) . ? C1 C10 1.422(12) . ? C1 C11 1.496(10) . ? C2 C3 1.406(11) . ? C2 H2 0.9300 . ? C3 C4 1.366(11) . ? C3 H3 0.9300 . ? C4 C5 1.441(11) . ? C4 C12 1.493(11) . ? C5 C6 1.424(12) . ? C5 C10 1.441(11) . ? C6 C7 1.342(11) . ? C6 H6 0.9300 . ? C7 C8 1.385(12) . ? C7 H7 0.9300 . ? C8 C9 1.351(12) . ? C8 H8 0.9300 . ? C9 C10 1.412(12) . ? C9 H9 0.9300 . ? C12 Eu1 2.865(8) 15_554 ? C13 C14 1.377(13) . ? C13 C22 1.427(12) . ? C13 C23 1.502(11) . ? C14 C15 1.390(12) . ? C14 H14 0.9300 . ? C15 C16 1.367(12) . ? C15 H15 0.9300 . ? C16 C17 1.397(12) . ? C16 C24 1.522(11) . ? C17 C18 1.416(12) . ? C17 C22 1.448(11) . ? C18 C19 1.350(13) . ? C18 H18 0.9300 . ? C19 C20 1.367(15) . ? C19 H19 0.9300 . ? C20 C21 1.400(14) . ? C20 H20 0.9300 . ? C21 C22 1.410(12) . ? C21 H21 0.9300 . ? C24 Eu2 2.949(8) 15_554 ? C25 C26 1.354(14) . ? C25 C34 1.401(12) . ? C25 C35 1.482(13) . ? C26 C27 1.398(13) . ? C26 H26 0.9300 . ? C27 C28 1.369(13) . ? C27 H27 0.9300 . ? C28 C29 1.452(12) . ? C28 C36 1.487(12) . ? C29 C30 1.421(13) . ? C29 C34 1.429(12) . ? C30 C31 1.350(14) . ? C30 H30 0.9300 . ? C31 C32 1.399(14) . ? C31 H31 0.9300 . ? C32 C33 1.394(14) . ? C32 H32 0.9300 . ? C33 C34 1.412(13) . ? C33 H33 0.9300 . ? C36 Eu2 2.917(8) 16_444 ? 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 O9 Eu1 O4 76.6(2) . 7_654 ? O9 Eu1 O2 76.2(2) . . ? O4 Eu1 O2 144.5(2) 7_654 . ? O9 Eu1 O13 142.1(2) . . ? O4 Eu1 O13 116.5(2) 7_654 . ? O2 Eu1 O13 98.93(19) . . ? O9 Eu1 O12 141.3(2) . 11_544 ? O4 Eu1 O12 112.0(2) 7_654 11_544 ? O2 Eu1 O12 77.55(19) . 11_544 ? O13 Eu1 O12 70.0(2) . 11_544 ? O9 Eu1 O7 75.8(2) . 7_654 ? O4 Eu1 O7 72.5(2) 7_654 7_654 ? O2 Eu1 O7 121.35(19) . 7_654 ? O13 Eu1 O7 75.2(2) . 7_654 ? O12 Eu1 O7 142.8(2) 11_544 7_654 ? O9 Eu1 O14 75.1(2) . . ? O4 Eu1 O14 74.3(2) 7_654 . ? O2 Eu1 O14 77.0(2) . . ? O13 Eu1 O14 141.4(2) . . ? O12 Eu1 O14 71.7(2) 11_544 . ? O7 Eu1 O14 139.9(2) 7_654 . ? O9 Eu1 O1 69.96(19) . . ? O4 Eu1 O1 134.6(2) 7_654 . ? O2 Eu1 O1 51.95(18) . . ? O13 Eu1 O1 77.6(2) . . ? O12 Eu1 O1 113.37(18) 11_544 . ? O7 Eu1 O1 70.23(16) 7_654 . ? O14 Eu1 O1 122.9(2) . . ? O9 Eu1 O3 128.1(2) . 7_654 ? O4 Eu1 O3 52.10(19) 7_654 7_654 ? O2 Eu1 O3 143.43(19) . 7_654 ? O13 Eu1 O3 77.45(19) . 7_654 ? O12 Eu1 O3 66.94(19) 11_544 7_654 ? O7 Eu1 O3 93.27(19) 7_654 7_654 ? O14 Eu1 O3 83.7(2) . 7_654 ? O1 Eu1 O3 152.89(17) . 7_654 ? O9 Eu1 C12 102.1(2) . 7_654 ? O4 Eu1 C12 25.6(2) 7_654 7_654 ? O2 Eu1 C12 157.0(2) . 7_654 ? O13 Eu1 C12 96.0(2) . 7_654 ? O12 Eu1 C12 91.4(2) 11_544 7_654 ? O7 Eu1 C12 79.4(2) 7_654 7_654 ? O14 Eu1 C12 80.4(2) . 7_654 ? O1 Eu1 C12 149.6(2) . 7_654 ? O3 Eu1 C12 26.8(2) 7_654 7_654 ? O9 Eu1 C11 73.1(2) . . ? O4 Eu1 C11 149.5(2) 7_654 . ? O2 Eu1 C11 25.4(2) . . ? O13 Eu1 C11 86.6(2) . . ? O12 Eu1 C11 94.0(2) 11_544 . ? O7 Eu1 C11 96.7(2) 7_654 . ? O14 Eu1 C11 100.5(2) . . ? O1 Eu1 C11 26.66(19) . . ? O3 Eu1 C11 158.4(2) 7_654 . ? C12 Eu1 C11 174.6(2) 7_654 . ? O9 Eu1 Eu2 51.70(18) . . ? O4 Eu1 Eu2 98.93(17) 7_654 . ? O2 Eu1 Eu2 81.41(14) . . ? O13 Eu1 Eu2 90.40(17) . . ? O12 Eu1 Eu2 148.30(13) 11_544 . ? O7 Eu1 Eu2 41.31(13) 7_654 . ? O14 Eu1 Eu2 125.91(15) . . ? O1 Eu1 Eu2 35.82(12) . . ? O3 Eu1 Eu2 134.44(13) 7_654 . ? C12 Eu1 Eu2 115.98(17) 7_654 . ? C11 Eu1 Eu2 59.13(17) . . ? O10 Eu2 O6 131.6(2) . . ? O10 Eu2 O1 103.5(2) . . ? O6 Eu2 O1 88.1(2) . . ? O10 Eu2 O3 76.9(2) . 12_454 ? O6 Eu2 O3 79.1(2) . 12_454 ? O1 Eu2 O3 162.26(19) . 12_454 ? O10 Eu2 O8 73.8(2) . 7_654 ? O6 Eu2 O8 141.0(2) . 7_654 ? O1 Eu2 O8 117.4(2) . 7_654 ? O3 Eu2 O8 80.0(2) 12_454 7_654 ? O10 Eu2 O11 144.4(2) . 8 ? O6 Eu2 O11 84.02(19) . 8 ? O1 Eu2 O11 73.03(19) . 8 ? O3 Eu2 O11 117.12(18) 12_454 8 ? O8 Eu2 O11 76.85(18) 7_654 8 ? O10 Eu2 O5 83.7(2) . . ? O6 Eu2 O5 52.91(19) . . ? O1 Eu2 O5 76.88(19) . . ? O3 Eu2 O5 85.6(2) 12_454 . ? O8 Eu2 O5 155.43(19) 7_654 . ? O11 Eu2 O5 127.65(18) 8 . ? O10 Eu2 O12 132.8(2) . 8 ? O6 Eu2 O12 70.61(19) . 8 ? O1 Eu2 O12 120.25(17) . 8 ? O3 Eu2 O12 66.91(19) 12_454 8 ? O8 Eu2 O12 70.99(19) 7_654 8 ? O11 Eu2 O12 50.36(18) 8 8 ? O5 Eu2 O12 121.00(18) . 8 ? O10 Eu2 O7 74.5(2) . 7_654 ? O6 Eu2 O7 150.05(19) . 7_654 ? O1 Eu2 O7 69.02(17) . 7_654 ? O3 Eu2 O7 126.99(17) 12_454 7_654 ? O8 Eu2 O7 49.58(19) 7_654 7_654 ? O11 Eu2 O7 71.28(18) 8 7_654 ? O5 Eu2 O7 133.21(19) . 7_654 ? O12 Eu2 O7 103.82(18) 8 7_654 ? O10 Eu2 C23 108.5(3) . . ? O6 Eu2 C23 26.5(2) . . ? O1 Eu2 C23 80.2(2) . . ? O3 Eu2 C23 82.8(2) 12_454 . ? O8 Eu2 C23 161.6(2) 7_654 . ? O11 Eu2 C23 105.7(2) 8 . ? O5 Eu2 C23 26.4(2) . . ? O12 Eu2 C23 96.3(2) 8 . ? O7 Eu2 C23 148.7(2) 7_654 . ? O10 Eu2 C36 145.4(3) . 8 ? O6 Eu2 C36 76.4(2) . 8 ? O1 Eu2 C36 96.5(2) . 8 ? O3 Eu2 C36 92.3(2) 12_454 8 ? O8 Eu2 C36 72.0(2) 7_654 8 ? O11 Eu2 C36 24.9(2) 8 8 ? O5 Eu2 C36 128.8(2) . 8 ? O12 Eu2 C36 25.5(2) 8 8 ? O7 Eu2 C36 87.0(2) 7_654 8 ? C23 Eu2 C36 102.5(3) . 8 ? O10 Eu2 C24 70.8(2) . 7_654 ? O6 Eu2 C24 156.4(2) . 7_654 ? O1 Eu2 C24 93.8(2) . 7_654 ? O3 Eu2 C24 102.9(2) 12_454 7_654 ? O8 Eu2 C24 24.6(2) 7_654 7_654 ? O11 Eu2 C24 74.1(2) 8 7_654 ? O5 Eu2 C24 150.2(2) . 7_654 ? O12 Eu2 C24 88.3(2) 8 7_654 ? O7 Eu2 C24 25.10(19) 7_654 7_654 ? C23 Eu2 C24 173.8(2) . 7_654 ? C36 Eu2 C24 80.0(2) 8 7_654 ? C11 O1 Eu2 141.4(5) . . ? C11 O1 Eu1 88.9(4) . . ? Eu2 O1 Eu1 105.53(19) . . ? C11 O2 Eu1 98.5(5) . . ? C12 O3 Eu2 145.3(5) . 11_544 ? C12 O3 Eu1 88.7(5) . 15_554 ? Eu2 O3 Eu1 112.7(2) 11_544 15_554 ? C12 O4 Eu1 98.5(5) . 15_554 ? C23 O5 Eu2 92.4(5) . . ? C23 O6 Eu2 96.4(5) . . ? C24 O7 Eu1 158.0(5) . 15_554 ? C24 O7 Eu2 89.2(5) . 15_554 ? Eu1 O7 Eu2 101.54(19) 15_554 15_554 ? C24 O8 Eu2 100.0(5) . 15_554 ? C35 O9 Eu1 140.8(7) . . ? C35 O9 Eu2 77.4(6) . . ? Eu1 O9 Eu2 92.6(2) . . ? C35 O10 Eu2 116.8(7) . . ? C36 O11 Eu2 97.6(5) . 16_444 ? C36 O12 Eu1 153.1(5) . 12_454 ? C36 O12 Eu2 92.5(5) . 16_444 ? Eu1 O12 Eu2 113.4(2) 12_454 16_444 ? C2 C1 C10 121.3(8) . . ? C2 C1 C11 116.0(7) . . ? C10 C1 C11 122.7(7) . . ? C1 C2 C3 120.2(8) . . ? C1 C2 H2 119.9 . . ? C3 C2 H2 119.9 . . ? C4 C3 C2 121.5(8) . . ? C4 C3 H3 119.2 . . ? C2 C3 H3 119.2 . . ? C3 C4 C5 120.0(8) . . ? C3 C4 C12 117.3(7) . . ? C5 C4 C12 122.7(8) . . ? C6 C5 C4 124.4(8) . . ? C6 C5 C10 117.4(8) . . ? C4 C5 C10 118.2(8) . . ? C7 C6 C5 122.5(9) . . ? C7 C6 H6 118.7 . . ? C5 C6 H6 118.7 . . ? C6 C7 C8 119.8(9) . . ? C6 C7 H7 120.1 . . ? C8 C7 H7 120.1 . . ? C9 C8 C7 120.9(9) . . ? C9 C8 H8 119.6 . . ? C7 C8 H8 119.6 . . ? C8 C9 C10 122.1(9) . . ? C8 C9 H9 118.9 . . ? C10 C9 H9 118.9 . . ? C9 C10 C1 124.0(8) . . ? C9 C10 C5 117.3(8) . . ? C1 C10 C5 118.6(8) . . ? O2 C11 O1 120.0(7) . . ? O2 C11 C1 118.1(8) . . ? O1 C11 C1 121.8(7) . . ? O2 C11 Eu1 56.0(4) . . ? O1 C11 Eu1 64.4(4) . . ? C1 C11 Eu1 172.0(6) . . ? O4 C12 O3 119.5(8) . . ? O4 C12 C4 120.4(8) . . ? O3 C12 C4 120.1(8) . . ? O4 C12 Eu1 55.9(4) . 15_554 ? O3 C12 Eu1 64.5(4) . 15_554 ? C4 C12 Eu1 167.1(6) . 15_554 ? C14 C13 C22 118.8(9) . . ? C14 C13 C23 116.4(9) . . ? C22 C13 C23 124.7(8) . . ? C13 C14 C15 122.1(10) . . ? C13 C14 H14 119.0 . . ? C15 C14 H14 119.0 . . ? C16 C15 C14 120.6(9) . . ? C16 C15 H15 119.7 . . ? C14 C15 H15 119.7 . . ? C15 C16 C17 120.6(9) . . ? C15 C16 C24 115.8(8) . . ? C17 C16 C24 123.7(8) . . ? C16 C17 C18 122.4(8) . . ? C16 C17 C22 119.4(8) . . ? C18 C17 C22 118.2(8) . . ? C19 C18 C17 120.7(10) . . ? C19 C18 H18 119.7 . . ? C17 C18 H18 119.7 . . ? C18 C19 C20 122.2(11) . . ? C18 C19 H19 118.9 . . ? C20 C19 H19 118.9 . . ? C19 C20 C21 120.2(11) . . ? C19 C20 H20 119.9 . . ? C21 C20 H20 119.9 . . ? C20 C21 C22 119.8(10) . . ? C20 C21 H21 120.1 . . ? C22 C21 H21 120.1 . . ? C21 C22 C13 122.8(8) . . ? C21 C22 C17 118.7(8) . . ? C13 C22 C17 118.6(8) . . ? O5 C23 O6 118.0(8) . . ? O5 C23 C13 123.9(8) . . ? O6 C23 C13 118.1(8) . . ? O5 C23 Eu2 61.2(4) . . ? O6 C23 Eu2 57.0(4) . . ? C13 C23 Eu2 171.8(6) . . ? O8 C24 O7 120.7(7) . . ? O8 C24 C16 117.0(7) . . ? O7 C24 C16 122.3(7) . . ? O8 C24 Eu2 55.4(4) . 15_554 ? O7 C24 Eu2 65.7(4) . 15_554 ? C16 C24 Eu2 168.8(6) . 15_554 ? C26 C25 C34 116.9(8) . . ? C26 C25 C35 119.6(9) . . ? C34 C25 C35 123.5(9) . . ? C25 C26 C27 125.6(10) . . ? C25 C26 H26 117.2 . . ? C27 C26 H26 117.2 . . ? C28 C27 C26 118.3(10) . . ? C28 C27 H27 120.9 . . ? C26 C27 H27 120.9 . . ? C27 C28 C29 119.9(9) . . ? C27 C28 C36 118.9(8) . . ? C29 C28 C36 121.2(8) . . ? C30 C29 C34 122.0(9) . . ? C30 C29 C28 120.1(9) . . ? C34 C29 C28 117.9(8) . . ? C31 C30 C29 120.3(10) . . ? C31 C30 H30 119.8 . . ? C29 C30 H30 119.8 . . ? C30 C31 C32 120.5(11) . . ? C30 C31 H31 119.7 . . ? C32 C31 H31 119.7 . . ? C33 C32 C31 119.1(11) . . ? C33 C32 H32 120.5 . . ? C31 C32 H32 120.5 . . ? C32 C33 C34 123.8(10) . . ? C32 C33 H33 118.1 . . ? C34 C33 H33 118.1 . . ? C25 C34 C33 124.6(9) . . ? C25 C34 C29 121.2(8) . . ? C33 C34 C29 114.2(9) . . ? O10 C35 O9 121.4(10) . . ? O10 C35 C25 120.7(10) . . ? O9 C35 C25 117.8(10) . . ? O10 C35 Eu2 42.4(5) . . ? O9 C35 Eu2 79.4(6) . . ? C25 C35 Eu2 160.0(7) . . ? O11 C36 O12 119.5(7) . . ? O11 C36 C28 119.1(8) . . ? O12 C36 C28 121.3(8) . . ? O11 C36 Eu2 57.5(4) . 16_444 ? O12 C36 Eu2 62.0(4) . 16_444 ? C28 C36 Eu2 174.6(6) . 16_444 ? 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 O10 Eu2 O1 C11 68.6(8) . . . . ? O6 Eu2 O1 C11 -63.8(8) . . . . ? O3 Eu2 O1 C11 -20.5(12) 12_454 . . . ? O8 Eu2 O1 C11 147.1(8) 7_654 . . . ? O11 Eu2 O1 C11 -148.1(8) 8 . . . ? O5 Eu2 O1 C11 -11.5(8) . . . . ? O12 Eu2 O1 C11 -130.0(8) 8 . . . ? O7 Eu2 O1 C11 135.9(8) 7_654 . . . ? C23 Eu2 O1 C11 -38.3(8) . . . . ? C36 Eu2 O1 C11 -139.9(8) 8 . . . ? C24 Eu2 O1 C11 139.8(8) 7_654 . . . ? O10 Eu2 O1 Eu1 -39.8(3) . . . . ? O6 Eu2 O1 Eu1 -172.2(2) . . . . ? O3 Eu2 O1 Eu1 -128.9(5) 12_454 . . . ? O8 Eu2 O1 Eu1 38.7(3) 7_654 . . . ? O11 Eu2 O1 Eu1 103.4(2) 8 . . . ? O5 Eu2 O1 Eu1 -119.9(2) . . . . ? O12 Eu2 O1 Eu1 121.63(19) 8 . . . ? O7 Eu2 O1 Eu1 27.47(17) 7_654 . . . ? C23 Eu2 O1 Eu1 -146.7(3) . . . . ? C36 Eu2 O1 Eu1 111.7(2) 8 . . . ? C24 Eu2 O1 Eu1 31.4(2) 7_654 . . . ? O9 Eu1 O1 C11 -92.1(5) . . . . ? O4 Eu1 O1 C11 -137.1(5) 7_654 . . . ? O2 Eu1 O1 C11 -4.2(5) . . . . ? O13 Eu1 O1 C11 107.8(5) . . . . ? O12 Eu1 O1 C11 46.3(5) 11_544 . . . ? O7 Eu1 O1 C11 -173.7(5) 7_654 . . . ? O14 Eu1 O1 C11 -36.4(5) . . . . ? O3 Eu1 O1 C11 131.0(5) 7_654 . . . ? C12 Eu1 O1 C11 -171.7(5) 7_654 . . . ? Eu2 Eu1 O1 C11 -143.7(6) . . . . ? O9 Eu1 O1 Eu2 51.5(3) . . . . ? O4 Eu1 O1 Eu2 6.5(4) 7_654 . . . ? O2 Eu1 O1 Eu2 139.5(3) . . . . ? O13 Eu1 O1 Eu2 -108.5(2) . . . . ? O12 Eu1 O1 Eu2 -170.06(19) 11_544 . . . ? O7 Eu1 O1 Eu2 -30.0(2) 7_654 . . . ? O14 Eu1 O1 Eu2 107.3(3) . . . . ? O3 Eu1 O1 Eu2 -85.3(4) 7_654 . . . ? C12 Eu1 O1 Eu2 -28.1(5) 7_654 . . . ? C11 Eu1 O1 Eu2 143.7(6) . . . . ? O9 Eu1 O2 C11 79.6(5) . . . . ? O4 Eu1 O2 C11 120.4(6) 7_654 . . . ? O13 Eu1 O2 C11 -62.0(5) . . . . ? O12 Eu1 O2 C11 -129.1(5) 11_544 . . . ? O7 Eu1 O2 C11 16.0(6) 7_654 . . . ? O14 Eu1 O2 C11 157.1(5) . . . . ? O1 Eu1 O2 C11 4.4(5) . . . . ? O3 Eu1 O2 C11 -143.0(5) 7_654 . . . ? C12 Eu1 O2 C11 168.1(6) 7_654 . . . ? Eu2 Eu1 O2 C11 27.0(5) . . . . ? O10 Eu2 O5 C23 160.1(5) . . . . ? O6 Eu2 O5 C23 3.1(4) . . . . ? O1 Eu2 O5 C23 -94.5(5) . . . . ? O3 Eu2 O5 C23 82.8(5) 12_454 . . . ? O8 Eu2 O5 C23 136.7(5) 7_654 . . . ? O11 Eu2 O5 C23 -38.4(6) 8 . . . ? O12 Eu2 O5 C23 23.1(5) 8 . . . ? O7 Eu2 O5 C23 -138.1(5) 7_654 . . . ? C36 Eu2 O5 C23 -6.7(6) 8 . . . ? C24 Eu2 O5 C23 -168.9(5) 7_654 . . . ? O10 Eu2 O6 C23 -34.5(6) . . . . ? O1 Eu2 O6 C23 71.8(5) . . . . ? O3 Eu2 O6 C23 -95.9(5) 12_454 . . . ? O8 Eu2 O6 C23 -154.5(4) 7_654 . . . ? O11 Eu2 O6 C23 145.0(5) 8 . . . ? O5 Eu2 O6 C23 -3.1(4) . . . . ? O12 Eu2 O6 C23 -165.0(5) 8 . . . ? O7 Eu2 O6 C23 110.9(5) 7_654 . . . ? C36 Eu2 O6 C23 169.0(5) 8 . . . ? C24 Eu2 O6 C23 167.0(6) 7_654 . . . ? O4 Eu1 O9 C35 40.0(11) 7_654 . . . ? O2 Eu1 O9 C35 -163.0(11) . . . . ? O13 Eu1 O9 C35 -76.1(11) . . . . ? O12 Eu1 O9 C35 148.4(10) 11_544 . . . ? O7 Eu1 O9 C35 -35.1(11) 7_654 . . . ? O14 Eu1 O9 C35 117.0(11) . . . . ? O1 Eu1 O9 C35 -108.9(11) . . . . ? O3 Eu1 O9 C35 47.8(12) 7_654 . . . ? C12 Eu1 O9 C35 40.5(11) 7_654 . . . ? C11 Eu1 O9 C35 -136.8(11) . . . . ? Eu2 Eu1 O9 C35 -73.1(11) . . . . ? O4 Eu1 O9 Eu2 113.1(3) 7_654 . . . ? O2 Eu1 O9 Eu2 -89.9(2) . . . . ? O13 Eu1 O9 Eu2 -3.0(4) . . . . ? O12 Eu1 O9 Eu2 -138.4(2) 11_544 . . . ? O7 Eu1 O9 Eu2 38.07(16) 7_654 . . . ? O14 Eu1 O9 Eu2 -169.8(3) . . . . ? O1 Eu1 O9 Eu2 -35.73(15) . . . . ? O3 Eu1 O9 Eu2 120.9(2) 7_654 . . . ? C12 Eu1 O9 Eu2 113.7(2) 7_654 . . . ? C11 Eu1 O9 Eu2 -63.7(2) . . . . ? O10 Eu2 O9 C35 4.0(6) . . . . ? O6 Eu2 O9 C35 -112.5(6) . . . . ? O1 Eu2 O9 C35 -175.5(6) . . . . ? O3 Eu2 O9 C35 -15.8(6) 12_454 . . . ? O8 Eu2 O9 C35 65.1(6) 7_654 . . . ? O11 Eu2 O9 C35 142.4(5) 8 . . . ? O5 Eu2 O9 C35 -92.3(6) . . . . ? O12 Eu2 O9 C35 90.5(8) 8 . . . ? O7 Eu2 O9 C35 102.7(6) 7_654 . . . ? C23 Eu2 O9 C35 -102.8(6) . . . . ? C36 Eu2 O9 C35 130.1(6) 8 . . . ? C24 Eu2 O9 C35 81.2(6) 7_654 . . . ? O10 Eu2 O9 Eu1 -137.7(4) . . . . ? O6 Eu2 O9 Eu1 105.8(2) . . . . ? O1 Eu2 O9 Eu1 42.79(19) . . . . ? O3 Eu2 O9 Eu1 -157.54(19) 12_454 . . . ? O8 Eu2 O9 Eu1 -76.6(2) 7_654 . . . ? O11 Eu2 O9 Eu1 0.7(3) 8 . . . ? O5 Eu2 O9 Eu1 126.0(2) . . . . ? O12 Eu2 O9 Eu1 -51.3(7) 8 . . . ? O7 Eu2 O9 Eu1 -39.07(17) 7_654 . . . ? C23 Eu2 O9 Eu1 115.4(2) . . . . ? C36 Eu2 O9 Eu1 -11.6(4) 8 . . . ? C24 Eu2 O9 Eu1 -60.6(2) 7_654 . . . ? O6 Eu2 O10 C35 95.6(7) . . . . ? O1 Eu2 O10 C35 -3.9(7) . . . . ? O3 Eu2 O10 C35 157.8(7) 12_454 . . . ? O8 Eu2 O10 C35 -119.0(7) 7_654 . . . ? O11 Eu2 O10 C35 -83.5(8) 8 . . . ? O5 Eu2 O10 C35 70.9(7) . . . . ? O12 Eu2 O10 C35 -162.0(6) 8 . . . ? O7 Eu2 O10 C35 -67.3(7) 7_654 . . . ? C23 Eu2 O10 C35 80.1(7) . . . . ? C36 Eu2 O10 C35 -127.4(7) 8 . . . ? C24 Eu2 O10 C35 -93.3(7) 7_654 . . . ? C10 C1 C2 C3 1.2(13) . . . . ? C11 C1 C2 C3 -176.4(8) . . . . ? C1 C2 C3 C4 -0.4(13) . . . . ? C2 C3 C4 C5 -2.3(13) . . . . ? C2 C3 C4 C12 177.3(8) . . . . ? C3 C4 C5 C6 -177.0(9) . . . . ? C12 C4 C5 C6 3.5(14) . . . . ? C3 C4 C5 C10 4.1(13) . . . . ? C12 C4 C5 C10 -175.5(8) . . . . ? C4 C5 C6 C7 -178.9(11) . . . . ? C10 C5 C6 C7 0.0(16) . . . . ? C5 C6 C7 C8 1(2) . . . . ? C6 C7 C8 C9 -1(2) . . . . ? C7 C8 C9 C10 -1.0(18) . . . . ? C8 C9 C10 C1 -177.1(10) . . . . ? C8 C9 C10 C5 2.4(15) . . . . ? C2 C1 C10 C9 -179.8(9) . . . . ? C11 C1 C10 C9 -2.4(14) . . . . ? C2 C1 C10 C5 0.8(13) . . . . ? C11 C1 C10 C5 178.1(8) . . . . ? C6 C5 C10 C9 -1.9(13) . . . . ? C4 C5 C10 C9 177.2(8) . . . . ? C6 C5 C10 C1 177.6(8) . . . . ? C4 C5 C10 C1 -3.3(13) . . . . ? Eu1 O2 C11 O1 -8.1(9) . . . . ? Eu1 O2 C11 C1 173.7(6) . . . . ? Eu2 O1 C11 O2 -106.5(9) . . . . ? Eu1 O1 C11 O2 7.4(8) . . . . ? Eu2 O1 C11 C1 71.7(11) . . . . ? Eu1 O1 C11 C1 -174.4(7) . . . . ? Eu2 O1 C11 Eu1 -113.9(7) . . . . ? C2 C1 C11 O2 33.3(11) . . . . ? C10 C1 C11 O2 -144.2(8) . . . . ? C2 C1 C11 O1 -144.9(8) . . . . ? C10 C1 C11 O1 37.6(13) . . . . ? C2 C1 C11 Eu1 75(4) . . . . ? C10 C1 C11 Eu1 -103(4) . . . . ? O9 Eu1 C11 O2 -93.4(5) . . . . ? O4 Eu1 C11 O2 -99.6(6) 7_654 . . . ? O13 Eu1 C11 O2 119.1(5) . . . . ? O12 Eu1 C11 O2 49.4(5) 11_544 . . . ? O7 Eu1 C11 O2 -166.3(5) 7_654 . . . ? O14 Eu1 C11 O2 -22.7(5) . . . . ? O1 Eu1 C11 O2 -172.2(8) . . . . ? O3 Eu1 C11 O2 76.7(8) 7_654 . . . ? C12 Eu1 C11 O2 -122(3) 7_654 . . . ? Eu2 Eu1 C11 O2 -148.4(5) . . . . ? O9 Eu1 C11 O1 78.8(5) . . . . ? O4 Eu1 C11 O1 72.6(7) 7_654 . . . ? O2 Eu1 C11 O1 172.2(8) . . . . ? O13 Eu1 C11 O1 -68.7(5) . . . . ? O12 Eu1 C11 O1 -138.3(5) 11_544 . . . ? O7 Eu1 C11 O1 6.0(5) 7_654 . . . ? O14 Eu1 C11 O1 149.6(5) . . . . ? O3 Eu1 C11 O1 -111.0(6) 7_654 . . . ? C12 Eu1 C11 O1 50(3) 7_654 . . . ? Eu2 Eu1 C11 O1 23.8(4) . . . . ? O9 Eu1 C11 C1 -138(4) . . . . ? O4 Eu1 C11 C1 -144(4) 7_654 . . . ? O2 Eu1 C11 C1 -45(4) . . . . ? O13 Eu1 C11 C1 74(4) . . . . ? O12 Eu1 C11 C1 5(4) 11_544 . . . ? O7 Eu1 C11 C1 149(4) 7_654 . . . ? O14 Eu1 C11 C1 -67(4) . . . . ? O1 Eu1 C11 C1 143(5) . . . . ? O3 Eu1 C11 C1 32(5) 7_654 . . . ? C12 Eu1 C11 C1 -167(3) 7_654 . . . ? Eu2 Eu1 C11 C1 167(4) . . . . ? Eu1 O4 C12 O3 11.9(9) 15_554 . . . ? Eu1 O4 C12 C4 -165.4(6) 15_554 . . . ? Eu2 O3 C12 O4 119.2(9) 11_544 . . . ? Eu1 O3 C12 O4 -10.9(8) 15_554 . . . ? Eu2 O3 C12 C4 -63.5(13) 11_544 . . . ? Eu1 O3 C12 C4 166.4(7) 15_554 . . . ? Eu2 O3 C12 Eu1 130.1(9) 11_544 . . 15_554 ? C3 C4 C12 O4 163.3(8) . . . . ? C5 C4 C12 O4 -17.1(12) . . . . ? C3 C4 C12 O3 -13.9(11) . . . . ? C5 C4 C12 O3 165.6(8) . . . . ? C3 C4 C12 Eu1 94(3) . . . 15_554 ? C5 C4 C12 Eu1 -87(3) . . . 15_554 ? C22 C13 C14 C15 0.7(15) . . . . ? C23 C13 C14 C15 177.3(9) . . . . ? C13 C14 C15 C16 -1.8(17) . . . . ? C14 C15 C16 C17 0.6(16) . . . . ? C14 C15 C16 C24 -179.2(9) . . . . ? C15 C16 C17 C18 -179.1(10) . . . . ? C24 C16 C17 C18 0.7(14) . . . . ? C15 C16 C17 C22 1.4(14) . . . . ? C24 C16 C17 C22 -178.7(8) . . . . ? C16 C17 C18 C19 -178.9(11) . . . . ? C22 C17 C18 C19 0.6(17) . . . . ? C17 C18 C19 C20 2(2) . . . . ? C18 C19 C20 C21 -5(3) . . . . ? C19 C20 C21 C22 4(3) . . . . ? C20 C21 C22 C13 179.9(12) . . . . ? C20 C21 C22 C17 -0.7(18) . . . . ? C14 C13 C22 C21 -179.2(9) . . . . ? C23 C13 C22 C21 4.5(14) . . . . ? C14 C13 C22 C17 1.4(13) . . . . ? C23 C13 C22 C17 -174.9(8) . . . . ? C16 C17 C22 C21 178.1(9) . . . . ? C18 C17 C22 C21 -1.4(14) . . . . ? C16 C17 C22 C13 -2.4(13) . . . . ? C18 C17 C22 C13 178.1(9) . . . . ? Eu2 O5 C23 O6 -5.3(8) . . . . ? Eu2 O5 C23 C13 172.4(7) . . . . ? Eu2 O6 C23 O5 5.6(8) . . . . ? Eu2 O6 C23 C13 -172.3(6) . . . . ? C14 C13 C23 O5 -177.5(8) . . . . ? C22 C13 C23 O5 -1.2(14) . . . . ? C14 C13 C23 O6 0.3(12) . . . . ? C22 C13 C23 O6 176.6(8) . . . . ? C14 C13 C23 Eu2 -51(5) . . . . ? C22 C13 C23 Eu2 125(4) . . . . ? O10 Eu2 C23 O5 -20.9(5) . . . . ? O6 Eu2 C23 O5 -174.4(8) . . . . ? O1 Eu2 C23 O5 80.1(5) . . . . ? O3 Eu2 C23 O5 -94.5(5) 12_454 . . . ? O8 Eu2 C23 O5 -115.1(8) 7_654 . . . ? O11 Eu2 C23 O5 149.3(5) 8 . . . ? O12 Eu2 C23 O5 -160.2(5) 8 . . . ? O7 Eu2 C23 O5 69.6(6) 7_654 . . . ? C36 Eu2 C23 O5 174.7(5) 8 . . . ? C24 Eu2 C23 O5 62(2) 7_654 . . . ? O10 Eu2 C23 O6 153.5(5) . . . . ? O1 Eu2 C23 O6 -105.5(5) . . . . ? O3 Eu2 C23 O6 79.9(5) 12_454 . . . ? O8 Eu2 C23 O6 59.2(9) 7_654 . . . ? O11 Eu2 C23 O6 -36.4(5) 8 . . . ? O5 Eu2 C23 O6 174.4(8) . . . . ? O12 Eu2 C23 O6 14.2(5) 8 . . . ? O7 Eu2 C23 O6 -116.0(5) 7_654 . . . ? C36 Eu2 C23 O6 -10.9(5) 8 . . . ? C24 Eu2 C23 O6 -124(2) 7_654 . . . ? O10 Eu2 C23 C13 -151(5) . . . . ? O6 Eu2 C23 C13 55(4) . . . . ? O1 Eu2 C23 C13 -50(5) . . . . ? O3 Eu2 C23 C13 135(5) 12_454 . . . ? O8 Eu2 C23 C13 115(4) 7_654 . . . ? O11 Eu2 C23 C13 19(5) 8 . . . ? O5 Eu2 C23 C13 -130(5) . . . . ? O12 Eu2 C23 C13 70(5) 8 . . . ? O7 Eu2 C23 C13 -61(5) 7_654 . . . ? C36 Eu2 C23 C13 44(5) 8 . . . ? C24 Eu2 C23 C13 -68(6) 7_654 . . . ? Eu2 O8 C24 O7 -7.5(9) 15_554 . . . ? Eu2 O8 C24 C16 170.4(7) 15_554 . . . ? Eu1 O7 C24 O8 126.9(13) 15_554 . . . ? Eu2 O7 C24 O8 6.8(9) 15_554 . . . ? Eu1 O7 C24 C16 -51(2) 15_554 . . . ? Eu2 O7 C24 C16 -171.0(8) 15_554 . . . ? Eu1 O7 C24 Eu2 120.1(15) 15_554 . . 15_554 ? C15 C16 C24 O8 -56.3(12) . . . . ? C17 C16 C24 O8 123.8(10) . . . . ? C15 C16 C24 O7 121.6(10) . . . . ? C17 C16 C24 O7 -58.3(13) . . . . ? C15 C16 C24 Eu2 -11(4) . . . 15_554 ? C17 C16 C24 Eu2 169(3) . . . 15_554 ? C34 C25 C26 C27 4.1(16) . . . . ? C35 C25 C26 C27 -176.2(10) . . . . ? C25 C26 C27 C28 -3.4(18) . . . . ? C26 C27 C28 C29 1.1(15) . . . . ? C26 C27 C28 C36 -179.6(9) . . . . ? C27 C28 C29 C30 -178.7(9) . . . . ? C36 C28 C29 C30 2.1(13) . . . . ? C27 C28 C29 C34 0.1(14) . . . . ? C36 C28 C29 C34 -179.2(8) . . . . ? C34 C29 C30 C31 2.0(15) . . . . ? C28 C29 C30 C31 -179.3(10) . . . . ? C29 C30 C31 C32 -0.4(17) . . . . ? C30 C31 C32 C33 -2.3(18) . . . . ? C31 C32 C33 C34 3.7(17) . . . . ? C26 C25 C34 C33 177.5(10) . . . . ? C35 C25 C34 C33 -2.1(15) . . . . ? C26 C25 C34 C29 -2.7(14) . . . . ? C35 C25 C34 C29 177.7(8) . . . . ? C32 C33 C34 C25 177.7(10) . . . . ? C32 C33 C34 C29 -2.1(15) . . . . ? C30 C29 C34 C25 179.4(9) . . . . ? C28 C29 C34 C25 0.7(13) . . . . ? C30 C29 C34 C33 -0.7(13) . . . . ? C28 C29 C34 C33 -179.5(8) . . . . ? Eu2 O10 C35 O9 9.0(13) . . . . ? Eu2 O10 C35 C25 -166.2(6) . . . . ? Eu1 O9 C35 O10 72.2(14) . . . . ? Eu2 O9 C35 O10 -6.1(9) . . . . ? Eu1 O9 C35 C25 -112.5(11) . . . . ? Eu2 O9 C35 C25 169.2(8) . . . . ? Eu1 O9 C35 Eu2 78.4(9) . . . . ? C26 C25 C35 O10 149.1(11) . . . . ? C34 C25 C35 O10 -31.4(14) . . . . ? C26 C25 C35 O9 -26.3(14) . . . . ? C34 C25 C35 O9 153.3(9) . . . . ? C26 C25 C35 Eu2 121(2) . . . . ? C34 C25 C35 Eu2 -59(2) . . . . ? O6 Eu2 C35 O10 -102.7(7) . . . . ? O1 Eu2 C35 O10 176.1(7) . . . . ? O3 Eu2 C35 O10 -21.7(7) 12_454 . . . ? O8 Eu2 C35 O10 57.5(7) 7_654 . . . ? O11 Eu2 C35 O10 121.2(7) 8 . . . ? O5 Eu2 C35 O10 -105.7(7) . . . . ? O12 Eu2 C35 O10 29.0(9) 8 . . . ? O7 Eu2 C35 O10 105.9(7) 7_654 . . . ? C23 Eu2 C35 O10 -105.9(7) . . . . ? C36 Eu2 C35 O10 86.2(9) 8 . . . ? C24 Eu2 C35 O10 79.9(7) 7_654 . . . ? O10 Eu2 C35 O9 -172.2(11) . . . . ? O6 Eu2 C35 O9 85.1(6) . . . . ? O1 Eu2 C35 O9 3.9(5) . . . . ? O3 Eu2 C35 O9 166.1(5) 12_454 . . . ? O8 Eu2 C35 O9 -114.7(6) 7_654 . . . ? O11 Eu2 C35 O9 -51.0(7) 8 . . . ? O5 Eu2 C35 O9 82.1(6) . . . . ? O12 Eu2 C35 O9 -143.2(5) 8 . . . ? O7 Eu2 C35 O9 -66.3(5) 7_654 . . . ? C23 Eu2 C35 O9 82.0(6) . . . . ? C36 Eu2 C35 O9 -86.0(9) 8 . . . ? C24 Eu2 C35 O9 -92.3(6) 7_654 . . . ? O10 Eu2 C35 C25 37.0(18) . . . . ? O6 Eu2 C35 C25 -66(2) . . . . ? O1 Eu2 C35 C25 -147(2) . . . . ? O3 Eu2 C35 C25 15(2) 12_454 . . . ? O8 Eu2 C35 C25 95(2) 7_654 . . . ? O11 Eu2 C35 C25 158.2(19) 8 . . . ? O5 Eu2 C35 C25 -69(2) . . . . ? O12 Eu2 C35 C25 66(2) 8 . . . ? O7 Eu2 C35 C25 143(2) 7_654 . . . ? C23 Eu2 C35 C25 -69(2) . . . . ? C36 Eu2 C35 C25 123.1(19) 8 . . . ? C24 Eu2 C35 C25 117(2) 7_654 . . . ? Eu2 O11 C36 O12 1.2(8) 16_444 . . . ? Eu2 O11 C36 C28 -175.0(6) 16_444 . . . ? Eu1 O12 C36 O11 -165.9(7) 12_454 . . . ? Eu2 O12 C36 O11 -1.2(8) 16_444 . . . ? Eu1 O12 C36 C28 10.3(17) 12_454 . . . ? Eu2 O12 C36 C28 175.0(7) 16_444 . . . ? Eu1 O12 C36 Eu2 -164.8(12) 12_454 . . 16_444 ? C27 C28 C36 O11 69.4(12) . . . . ? C29 C28 C36 O11 -111.3(10) . . . . ? C27 C28 C36 O12 -106.7(11) . . . . ? C29 C28 C36 O12 72.5(11) . . . . ? C27 C28 C36 Eu2 19(7) . . . 16_444 ? C29 C28 C36 Eu2 -161(6) . . . 16_444 ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.607 _refine_diff_density_min -0.620 _refine_diff_density_rms 0.110 #===END data_complex2 _database_code_depnum_ccdc_archive 'CCDC 245417' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H25 Gd2 O15.50' _chemical_formula_weight 1020.06 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' Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M I4(1)cd loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-y, x+1/2, z+1/4' 'y+1/2, -x, z+3/4' 'x, -y, z+1/2' '-x+1/2, y+1/2, z' '-y, -x+1/2, z+3/4' 'y+1/2, x, z+1/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1, z+1' '-y+1/2, x+1, z+3/4' 'y+1, -x+1/2, z+5/4' 'x+1/2, -y+1/2, z+1' '-x+1, y+1, z+1/2' '-y+1/2, -x+1, z+5/4' 'y+1, x+1/2, z+3/4' _cell_length_a 30.408(5) _cell_length_b 30.408(5) _cell_length_c 15.747(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 14560(6) _cell_formula_units_Z 16 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 948 _cell_measurement_theta_min 2.74 _cell_measurement_theta_max 26.35 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas NONE _exptl_crystal_density_diffrn 1.861 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7888 _exptl_absorpt_coefficient_mu 3.685 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.735304 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 40403 _diffrn_reflns_av_R_equivalents 0.0723 _diffrn_reflns_av_sigmaI/netI 0.0560 _diffrn_reflns_limit_h_min -38 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.68 _diffrn_reflns_theta_max 26.39 _reflns_number_total 7351 _reflns_number_gt 5755 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0123P)^2^+27.3855P] 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 mixed _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(14) _refine_ls_number_reflns 7351 _refine_ls_number_parameters 487 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0650 _refine_ls_R_factor_gt 0.0362 _refine_ls_wR_factor_ref 0.0623 _refine_ls_wR_factor_gt 0.0548 _refine_ls_goodness_of_fit_ref 1.116 _refine_ls_restrained_S_all 1.116 _refine_ls_shift/su_max 0.003 _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 Gd1 Gd 0.476761(11) 0.269985(11) 0.681706(18) 0.02244(9) Uani 1 1 d . . . Gd2 Gd 0.471341(11) 0.277588(10) 0.936843(19) 0.02048(8) Uani 1 1 d . . . O1 O 0.45316(15) 0.31794(15) 0.8111(3) 0.0242(11) Uani 1 1 d . . . O2 O 0.41399(15) 0.31634(16) 0.6954(3) 0.0341(13) Uani 1 1 d . . . O3 O 0.25979(17) 0.46626(17) 0.8227(3) 0.0286(13) Uani 1 1 d . . . O4 O 0.30394(16) 0.49583(19) 0.9174(4) 0.0447(17) Uani 1 1 d . . . O5 O 0.39113(16) 0.28999(16) 0.9517(4) 0.0369(14) Uani 1 1 d . . . O6 O 0.43601(17) 0.33364(17) 1.0195(3) 0.0326(13) Uani 1 1 d . . . O7 O 0.24477(16) 0.47689(17) 1.0536(4) 0.0325(13) Uani 1 1 d . . . O8 O 0.26745(16) 0.46168(16) 1.1818(4) 0.0372(14) Uani 1 1 d . . . O9 O 0.4299(2) 0.22930(18) 0.7657(4) 0.0490(17) Uani 1 1 d . . . O10 O 0.4471(2) 0.2085(2) 0.8940(4) 0.0531(17) Uani 1 1 d . . . O11 O 0.33354(17) 0.02964(15) 0.6695(4) 0.0347(14) Uani 1 1 d . . . O12 O 0.30804(17) 0.02519(16) 0.7969(3) 0.0266(12) Uani 1 1 d . . . C1 C 0.3912(2) 0.3678(2) 0.7984(5) 0.0234(17) Uani 1 1 d . . . C2 C 0.3482(3) 0.3639(3) 0.7762(5) 0.0285(18) Uani 1 1 d . . . H2 H 0.3385 0.3393 0.7464 0.034 Uiso 1 1 calc R . . C3 C 0.3181(3) 0.3975(3) 0.7989(5) 0.0296(19) Uani 1 1 d . . . H3 H 0.2887 0.3944 0.7838 0.036 Uiso 1 1 calc R . . C4 C 0.3309(2) 0.4338(2) 0.8419(5) 0.0227(17) Uani 1 1 d . . . C5 C 0.3757(3) 0.4387(2) 0.8677(5) 0.0317(19) Uani 1 1 d . . . C6 C 0.3920(3) 0.4746(3) 0.9170(6) 0.048(2) Uani 1 1 d . . . H6 H 0.3726 0.4965 0.9342 0.058 Uiso 1 1 calc R . . C7 C 0.4354(2) 0.4777(3) 0.9397(7) 0.059(3) Uani 1 1 d . . . H7 H 0.4450 0.5011 0.9728 0.071 Uiso 1 1 calc R . . C8 C 0.4650(3) 0.4457(3) 0.9128(7) 0.063(3) Uani 1 1 d . . . H8 H 0.4946 0.4485 0.9268 0.075 Uiso 1 1 calc R . . C9 C 0.4516(3) 0.4107(3) 0.8668(6) 0.047(2) Uani 1 1 d . . . H9 H 0.4722 0.3899 0.8497 0.057 Uiso 1 1 calc R . . C10 C 0.4066(3) 0.4049(2) 0.8437(5) 0.0266(18) Uani 1 1 d . . . C11 C 0.4208(2) 0.3320(2) 0.7663(4) 0.0226(16) Uani 1 1 d . . . C12 C 0.2966(2) 0.4669(2) 0.8624(5) 0.0283(18) Uani 1 1 d . . . C13 C 0.3597(2) 0.3542(3) 1.0216(5) 0.0270(18) Uani 1 1 d . . . C14 C 0.3722(3) 0.3903(3) 1.0697(6) 0.043(2) Uani 1 1 d . . . H14 H 0.4016 0.3939 1.0844 0.052 Uiso 1 1 calc R . . C15 C 0.3414(3) 0.4212(3) 1.0962(6) 0.046(2) Uani 1 1 d . . . H15 H 0.3503 0.4443 1.1308 0.055 Uiso 1 1 calc R . . C16 C 0.2978(3) 0.4182(3) 1.0722(5) 0.034(2) Uani 1 1 d . . . C17 C 0.2836(3) 0.3821(3) 1.0250(5) 0.036(2) Uani 1 1 d . . . C18 C 0.2398(3) 0.3773(3) 1.0015(7) 0.054(3) Uani 1 1 d . . . H18 H 0.2193 0.3984 1.0177 0.065 Uiso 1 1 calc R . . C19 C 0.2267(3) 0.3422(3) 0.9556(8) 0.081(4) Uani 1 1 d . . . H19 H 0.1974 0.3403 0.9394 0.097 Uiso 1 1 calc R . . C20 C 0.2552(3) 0.3088(4) 0.9313(11) 0.088(4) Uani 1 1 d . . . H20 H 0.2450 0.2844 0.9015 0.106 Uiso 1 1 calc R . . C21 C 0.2990(3) 0.3126(3) 0.9527(7) 0.055(3) Uani 1 1 d . . . H21 H 0.3185 0.2908 0.9356 0.066 Uiso 1 1 calc R . . C22 C 0.3150(3) 0.3487(3) 0.9996(5) 0.0333(19) Uani 1 1 d . . . C23 C 0.3968(3) 0.3239(3) 0.9967(5) 0.0289(18) Uani 1 1 d . . . C24 C 0.2679(2) 0.4541(2) 1.1041(5) 0.0296(18) Uani 1 1 d . . . C25 C 0.4070(3) 0.1589(2) 0.8066(6) 0.033(2) Uani 1 1 d . . . C26 C 0.3709(3) 0.1601(3) 0.7561(6) 0.053(3) Uani 1 1 d . . . H26 H 0.3623 0.1870 0.7336 0.064 Uiso 1 1 calc R . . C27 C 0.3461(3) 0.1232(3) 0.7365(6) 0.048(2) Uani 1 1 d . . . H27 H 0.3209 0.1257 0.7036 0.058 Uiso 1 1 calc R . . C28 C 0.3594(3) 0.0825(3) 0.7665(5) 0.0312(19) Uani 1 1 d . . . C29 C 0.3979(3) 0.0793(3) 0.8176(5) 0.0301(19) Uani 1 1 d . . . C30 C 0.4116(3) 0.0383(3) 0.8488(6) 0.052(2) Uani 1 1 d . . . H30 H 0.3956 0.0133 0.8348 0.062 Uiso 1 1 calc R . . C31 C 0.4477(3) 0.0342(3) 0.8988(7) 0.064(3) Uani 1 1 d . . . H31 H 0.4567 0.0068 0.9181 0.076 Uiso 1 1 calc R . . C32 C 0.4715(3) 0.0724(3) 0.9211(7) 0.066(3) Uani 1 1 d . . . H32 H 0.4959 0.0702 0.9564 0.079 Uiso 1 1 calc R . . C33 C 0.4586(3) 0.1131(3) 0.8905(6) 0.051(3) Uani 1 1 d . . . H33 H 0.4751 0.1379 0.9044 0.061 Uiso 1 1 calc R . . C34 C 0.4211(3) 0.1178(3) 0.8389(5) 0.033(2) Uani 1 1 d . . . C35 C 0.4299(3) 0.2015(3) 0.8248(6) 0.040(2) Uani 1 1 d . . . C36 C 0.3333(2) 0.0435(2) 0.7436(5) 0.0241(17) Uani 1 1 d . . . O13 O 0.53057(15) 0.32738(15) 0.6794(4) 0.0382(12) Uani 1 1 d . . . O14 O 0.4234(2) 0.2325(2) 0.5853(4) 0.0524(18) Uani 1 1 d . . . O15 O 0.3825(4) 0.9321(3) 0.0411(5) 0.132(5) Uani 1 1 d . . . O16 O 0.1322(8) 0.0644(8) 0.8071(16) 0.151(9) Uani 0.50 1 d P . . 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 Gd1 0.02248(18) 0.02198(18) 0.0229(2) -0.00300(19) 0.00290(19) 0.00380(14) Gd2 0.02044(17) 0.01975(16) 0.0213(2) -0.00293(18) -0.00143(19) 0.00037(13) O1 0.026(3) 0.022(3) 0.025(3) -0.008(2) -0.005(3) 0.009(2) O2 0.036(3) 0.046(3) 0.021(3) -0.011(3) 0.002(3) 0.019(2) O3 0.026(3) 0.030(3) 0.030(3) -0.002(2) -0.003(2) 0.007(2) O4 0.025(3) 0.056(3) 0.053(5) -0.032(3) -0.001(3) -0.001(3) O5 0.031(3) 0.034(3) 0.045(4) -0.005(3) 0.002(3) 0.002(2) O6 0.027(3) 0.033(3) 0.037(3) -0.009(3) -0.002(3) 0.007(3) O7 0.035(3) 0.034(3) 0.029(3) 0.005(3) 0.000(3) 0.013(3) O8 0.045(3) 0.040(3) 0.027(3) 0.003(3) 0.008(3) 0.028(3) O9 0.047(4) 0.027(4) 0.073(5) 0.007(3) 0.029(3) 0.002(3) O10 0.062(4) 0.049(4) 0.049(4) -0.023(3) 0.016(3) -0.025(3) O11 0.044(3) 0.027(3) 0.033(4) -0.009(3) 0.004(3) -0.017(2) O12 0.024(3) 0.024(3) 0.031(3) -0.001(3) -0.005(2) -0.007(2) C1 0.026(4) 0.024(4) 0.020(4) 0.000(3) 0.006(3) 0.012(3) C2 0.031(5) 0.030(4) 0.025(4) -0.008(4) 0.001(3) 0.002(4) C3 0.022(4) 0.039(5) 0.028(5) -0.004(4) 0.001(4) 0.000(4) C4 0.016(4) 0.026(4) 0.026(4) 0.003(3) 0.004(3) 0.009(3) C5 0.035(5) 0.026(4) 0.034(5) -0.002(4) 0.000(4) 0.000(4) C6 0.041(5) 0.037(5) 0.066(7) -0.016(5) 0.000(5) -0.001(4) C7 0.033(4) 0.058(5) 0.086(8) -0.034(7) -0.011(6) 0.003(4) C8 0.032(5) 0.051(6) 0.105(10) -0.023(6) -0.016(6) 0.001(4) C9 0.035(5) 0.028(5) 0.080(7) -0.009(5) -0.003(5) 0.010(4) C10 0.025(4) 0.027(4) 0.028(4) -0.003(3) 0.001(3) -0.003(4) C11 0.020(4) 0.021(4) 0.027(4) 0.001(3) 0.006(3) 0.006(3) C12 0.027(4) 0.029(4) 0.029(4) 0.007(4) 0.011(3) 0.006(4) C13 0.023(4) 0.031(4) 0.027(4) 0.005(3) -0.002(3) 0.010(4) C14 0.034(5) 0.045(6) 0.051(6) -0.017(5) 0.000(4) 0.012(4) C15 0.052(6) 0.035(5) 0.052(6) -0.020(5) -0.001(5) 0.009(5) C16 0.036(5) 0.036(5) 0.029(5) 0.009(4) -0.002(4) 0.009(4) C17 0.022(4) 0.041(5) 0.045(5) 0.002(4) 0.001(4) 0.008(4) C18 0.031(5) 0.051(6) 0.081(7) -0.019(6) -0.006(5) 0.014(5) C19 0.040(6) 0.067(7) 0.136(12) -0.039(8) -0.027(7) 0.010(5) C20 0.044(6) 0.077(8) 0.144(12) -0.023(9) -0.022(9) -0.001(5) C21 0.042(5) 0.046(5) 0.078(8) -0.026(5) -0.010(5) 0.016(4) C22 0.029(4) 0.036(5) 0.034(5) -0.001(4) -0.004(4) 0.001(4) C23 0.037(5) 0.026(4) 0.024(4) 0.009(4) 0.002(4) 0.001(4) C24 0.023(4) 0.024(4) 0.042(5) -0.005(4) 0.006(4) 0.004(3) C25 0.051(5) 0.019(4) 0.031(4) -0.007(4) 0.015(5) -0.020(4) C26 0.076(7) 0.030(5) 0.054(6) 0.011(4) -0.016(6) -0.020(5) C27 0.066(6) 0.025(5) 0.053(6) 0.008(4) -0.017(5) -0.010(4) C28 0.033(5) 0.036(5) 0.025(4) -0.004(4) -0.001(4) -0.003(4) C29 0.030(4) 0.031(5) 0.028(5) 0.005(4) 0.008(4) -0.004(4) C30 0.049(6) 0.045(6) 0.061(6) -0.004(5) -0.002(5) -0.013(5) C31 0.044(6) 0.056(7) 0.091(8) 0.000(6) -0.013(6) 0.003(5) C32 0.037(5) 0.080(7) 0.081(8) -0.019(7) -0.018(6) 0.004(5) C33 0.049(6) 0.044(6) 0.058(6) -0.012(5) 0.009(5) -0.009(5) C34 0.035(5) 0.034(5) 0.030(5) -0.007(4) 0.007(4) -0.008(4) C35 0.038(5) 0.035(5) 0.047(6) -0.005(4) 0.022(4) -0.012(4) C36 0.020(4) 0.019(4) 0.034(5) -0.009(3) -0.002(3) -0.004(3) O13 0.039(3) 0.035(3) 0.040(3) -0.004(3) -0.009(3) -0.007(2) O14 0.050(4) 0.067(5) 0.039(4) -0.013(3) -0.002(3) -0.026(4) O15 0.217(12) 0.127(8) 0.054(6) -0.006(5) -0.024(7) 0.085(9) O16 0.19(2) 0.14(2) 0.126(18) 0.020(16) 0.033(19) 0.022(17) _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 Gd1 O9 2.304(6) . ? Gd1 O2 2.382(4) . ? Gd1 O13 2.392(5) . ? Gd1 O4 2.408(5) 7_654 ? Gd1 O12 2.418(5) 11_544 ? Gd1 O7 2.424(6) 7_654 ? Gd1 O14 2.499(6) . ? Gd1 O3 2.601(5) 7_654 ? Gd1 O1 2.607(5) . ? Gd1 C12 2.868(7) 7_654 ? Gd1 C11 2.869(7) . ? Gd1 Gd2 4.0277(14) . ? Gd2 O10 2.325(6) . ? Gd2 O1 2.394(5) . ? Gd2 O6 2.399(5) . ? Gd2 O3 2.428(6) 12_454 ? Gd2 O8 2.456(4) 7_654 ? Gd2 O11 2.472(5) 8 ? Gd2 O5 2.479(5) . ? Gd2 O12 2.558(5) 8 ? Gd2 O7 2.709(6) 7_654 ? Gd2 C23 2.830(8) . ? Gd2 C36 2.911(7) 8 ? Gd2 C24 2.958(7) 7_654 ? O1 C11 1.285(8) . ? O2 C11 1.231(8) . ? O3 C12 1.282(9) . ? O3 Gd2 2.428(6) 11_544 ? O3 Gd1 2.601(5) 15_554 ? O4 C12 1.254(9) . ? O4 Gd1 2.408(5) 15_554 ? O5 C23 1.262(9) . ? O6 C23 1.281(9) . ? O7 C24 1.268(9) . ? O7 Gd1 2.424(6) 15_554 ? O7 Gd2 2.709(6) 15_554 ? O8 C24 1.245(9) . ? O8 Gd2 2.456(4) 15_554 ? O9 C35 1.257(10) . ? O10 C35 1.228(10) . ? O11 C36 1.241(9) . ? O11 Gd2 2.472(5) 16_444 ? O12 C36 1.266(9) . ? O12 Gd1 2.418(5) 12_454 ? O12 Gd2 2.558(5) 16_444 ? C1 C2 1.359(10) . ? C1 C10 1.418(10) . ? C1 C11 1.498(9) . ? C2 C3 1.415(10) . ? C2 H2 0.9300 . ? C3 C4 1.354(10) . ? C3 H3 0.9300 . ? C4 C5 1.431(10) . ? C4 C12 1.484(10) . ? C5 C6 1.427(11) . ? C5 C10 1.442(10) . ? C6 C7 1.371(10) . ? C6 H6 0.9300 . ? C7 C8 1.391(11) . ? C7 H7 0.9300 . ? C8 C9 1.350(11) . ? C8 H8 0.9300 . ? C9 C10 1.426(11) . ? C9 H9 0.9300 . ? C12 Gd1 2.868(7) 15_554 ? C13 C14 1.387(11) . ? C13 C22 1.414(10) . ? C13 C23 1.508(10) . ? C14 C15 1.392(11) . ? C14 H14 0.9300 . ? C15 C16 1.382(12) . ? C15 H15 0.9300 . ? C16 C17 1.395(11) . ? C16 C24 1.506(10) . ? C17 C18 1.392(11) . ? C17 C22 1.449(10) . ? C18 C19 1.349(12) . ? C18 H18 0.9300 . ? C19 C20 1.388(14) . ? C19 H19 0.9300 . ? C20 C21 1.378(12) . ? C20 H20 0.9300 . ? C21 C22 1.409(11) . ? C21 H21 0.9300 . ? C24 Gd2 2.958(7) 15_554 ? C25 C26 1.357(12) . ? C25 C34 1.416(12) . ? C25 C35 1.496(11) . ? C26 C27 1.385(11) . ? C26 H26 0.9300 . ? C27 C28 1.385(11) . ? C27 H27 0.9300 . ? C28 C29 1.423(11) . ? C28 C36 1.474(10) . ? C29 C30 1.405(12) . ? C29 C34 1.407(11) . ? C30 C31 1.357(13) . ? C30 H30 0.9300 . ? C31 C32 1.412(13) . ? C31 H31 0.9300 . ? C32 C33 1.384(13) . ? C32 H32 0.9300 . ? C33 C34 1.409(12) . ? C33 H33 0.9300 . ? C36 Gd2 2.911(7) 16_444 ? 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 O9 Gd1 O2 76.72(19) . . ? O9 Gd1 O13 145.4(2) . . ? O2 Gd1 O13 96.76(17) . . ? O9 Gd1 O4 76.49(19) . 7_654 ? O2 Gd1 O4 146.93(18) . 7_654 ? O13 Gd1 O4 116.29(17) . 7_654 ? O9 Gd1 O12 138.2(2) . 11_544 ? O2 Gd1 O12 77.11(17) . 11_544 ? O13 Gd1 O12 69.80(19) . 11_544 ? O4 Gd1 O12 111.91(19) 7_654 11_544 ? O9 Gd1 O7 78.8(2) . 7_654 ? O2 Gd1 O7 120.24(17) . 7_654 ? O13 Gd1 O7 75.48(19) . 7_654 ? O4 Gd1 O7 72.5(2) 7_654 7_654 ? O12 Gd1 O7 142.96(18) 11_544 7_654 ? O9 Gd1 O14 72.7(2) . . ? O2 Gd1 O14 78.7(2) . . ? O13 Gd1 O14 140.2(2) . . ? O4 Gd1 O14 75.1(2) 7_654 . ? O12 Gd1 O14 70.66(19) 11_544 . ? O7 Gd1 O14 140.8(2) 7_654 . ? O9 Gd1 O3 127.13(18) . 7_654 ? O2 Gd1 O3 143.06(18) . 7_654 ? O13 Gd1 O3 77.79(18) . 7_654 ? O4 Gd1 O3 51.90(17) 7_654 7_654 ? O12 Gd1 O3 66.66(17) 11_544 7_654 ? O7 Gd1 O3 94.06(18) 7_654 7_654 ? O14 Gd1 O3 82.7(2) . 7_654 ? O9 Gd1 O1 71.42(18) . . ? O2 Gd1 O1 51.52(16) . . ? O13 Gd1 O1 77.99(18) . . ? O4 Gd1 O1 133.67(18) 7_654 . ? O12 Gd1 O1 114.33(16) 11_544 . ? O7 Gd1 O1 69.16(15) 7_654 . ? O14 Gd1 O1 123.48(19) . . ? O3 Gd1 O1 153.36(16) 7_654 . ? O9 Gd1 C12 102.0(2) . 7_654 ? O2 Gd1 C12 158.52(19) . 7_654 ? O13 Gd1 C12 95.8(2) . 7_654 ? O4 Gd1 C12 25.66(19) 7_654 7_654 ? O12 Gd1 C12 91.1(2) 11_544 7_654 ? O7 Gd1 C12 79.84(18) 7_654 7_654 ? O14 Gd1 C12 80.5(2) . 7_654 ? O3 Gd1 C12 26.54(19) 7_654 7_654 ? O1 Gd1 C12 148.98(18) . 7_654 ? O9 Gd1 C11 73.7(2) . . ? O2 Gd1 C11 24.98(18) . . ? O13 Gd1 C11 86.2(2) . . ? O4 Gd1 C11 149.60(19) 7_654 . ? O12 Gd1 C11 94.50(18) 11_544 . ? O7 Gd1 C11 95.68(19) 7_654 . ? O14 Gd1 C11 101.3(2) . . ? O3 Gd1 C11 158.50(18) 7_654 . ? O1 Gd1 C11 26.60(16) . . ? C12 Gd1 C11 174.5(2) 7_654 . ? O9 Gd1 Gd2 55.45(17) . . ? O2 Gd1 Gd2 80.96(12) . . ? O13 Gd1 Gd2 90.06(16) . . ? O4 Gd1 Gd2 99.26(15) 7_654 . ? O12 Gd1 Gd2 147.90(12) 11_544 . ? O7 Gd1 Gd2 40.91(13) 7_654 . ? O14 Gd1 Gd2 127.29(14) . . ? O3 Gd1 Gd2 134.85(12) 7_654 . ? O1 Gd1 Gd2 34.58(11) . . ? C12 Gd1 Gd2 116.40(15) 7_654 . ? C11 Gd1 Gd2 58.32(14) . . ? O10 Gd2 O1 98.6(2) . . ? O10 Gd2 O6 131.08(19) . . ? O1 Gd2 O6 88.91(18) . . ? O10 Gd2 O3 79.2(2) . 12_454 ? O1 Gd2 O3 162.58(17) . 12_454 ? O6 Gd2 O3 79.97(18) . 12_454 ? O10 Gd2 O8 75.5(2) . 7_654 ? O1 Gd2 O8 116.79(18) . 7_654 ? O6 Gd2 O8 141.75(19) . 7_654 ? O3 Gd2 O8 79.64(18) 12_454 7_654 ? O10 Gd2 O11 144.75(19) . 8 ? O1 Gd2 O11 73.82(17) . 8 ? O6 Gd2 O11 83.81(18) . 8 ? O3 Gd2 O11 117.72(18) 12_454 8 ? O8 Gd2 O11 77.62(17) 7_654 8 ? O10 Gd2 O5 81.53(19) . . ? O1 Gd2 O5 76.88(17) . . ? O6 Gd2 O5 53.13(17) . . ? O3 Gd2 O5 85.72(18) 12_454 . ? O8 Gd2 O5 154.67(17) 7_654 . ? O11 Gd2 O5 127.68(17) 8 . ? O10 Gd2 O12 136.6(2) . 8 ? O1 Gd2 O12 121.51(16) . 8 ? O6 Gd2 O12 70.23(17) . 8 ? O3 Gd2 O12 67.23(18) 12_454 8 ? O8 Gd2 O12 72.11(17) 7_654 8 ? O11 Gd2 O12 50.71(17) 8 8 ? O5 Gd2 O12 120.71(17) . 8 ? O10 Gd2 O7 74.51(18) . 7_654 ? O1 Gd2 O7 67.83(15) . 7_654 ? O6 Gd2 O7 149.17(17) . 7_654 ? O3 Gd2 O7 127.01(16) 12_454 7_654 ? O8 Gd2 O7 49.69(17) 7_654 7_654 ? O11 Gd2 O7 70.76(17) 8 7_654 ? O5 Gd2 O7 133.08(17) . 7_654 ? O12 Gd2 O7 104.10(16) 8 7_654 ? O10 Gd2 C23 106.9(2) . . ? O1 Gd2 C23 80.54(19) . . ? O6 Gd2 C23 26.8(2) . . ? O3 Gd2 C23 83.57(19) 12_454 . ? O8 Gd2 C23 162.3(2) 7_654 . ? O11 Gd2 C23 105.6(2) 8 . ? O5 Gd2 C23 26.45(19) . . ? O12 Gd2 C23 96.1(2) 8 . ? O7 Gd2 C23 148.02(19) 7_654 . ? O10 Gd2 C36 148.6(2) . 8 ? O1 Gd2 C36 97.45(19) . 8 ? O6 Gd2 C36 75.96(19) . 8 ? O3 Gd2 C36 92.8(2) 12_454 8 ? O8 Gd2 C36 73.12(19) 7_654 8 ? O11 Gd2 C36 24.98(19) 8 8 ? O5 Gd2 C36 128.58(19) . 8 ? O12 Gd2 C36 25.74(18) 8 8 ? O7 Gd2 C36 86.91(19) 7_654 8 ? C23 Gd2 C36 102.2(2) . 8 ? O10 Gd2 C24 72.1(2) . 7_654 ? O1 Gd2 C24 93.0(2) . 7_654 ? O6 Gd2 C24 156.1(2) . 7_654 ? O3 Gd2 C24 102.6(2) 12_454 7_654 ? O8 Gd2 C24 24.4(2) 7_654 7_654 ? O11 Gd2 C24 73.96(19) 8 7_654 ? O5 Gd2 C24 150.1(2) . 7_654 ? O12 Gd2 C24 88.7(2) 8 7_654 ? O7 Gd2 C24 25.36(18) 7_654 7_654 ? C23 Gd2 C24 173.3(2) . 7_654 ? C36 Gd2 C24 80.2(2) 8 7_654 ? C11 O1 Gd2 143.3(5) . . ? C11 O1 Gd1 88.2(4) . . ? Gd2 O1 Gd1 107.23(17) . . ? C11 O2 Gd1 100.2(4) . . ? C12 O3 Gd2 146.8(5) . 11_544 ? C12 O3 Gd1 88.4(4) . 15_554 ? Gd2 O3 Gd1 112.1(2) 11_544 15_554 ? C12 O4 Gd1 98.1(4) . 15_554 ? C23 O5 Gd2 92.5(5) . . ? C23 O6 Gd2 95.7(5) . . ? C24 O7 Gd1 156.5(5) . 15_554 ? C24 O7 Gd2 88.4(4) . 15_554 ? Gd1 O7 Gd2 103.24(17) 15_554 15_554 ? C24 O8 Gd2 101.0(4) . 15_554 ? C35 O9 Gd1 141.8(6) . . ? C35 O10 Gd2 123.4(6) . . ? C36 O11 Gd2 97.7(4) . 16_444 ? C36 O12 Gd1 152.0(5) . 12_454 ? C36 O12 Gd2 92.9(4) . 16_444 ? Gd1 O12 Gd2 113.9(2) 12_454 16_444 ? C2 C1 C10 121.2(7) . . ? C2 C1 C11 115.4(7) . . ? C10 C1 C11 123.3(7) . . ? C1 C2 C3 119.6(7) . . ? C1 C2 H2 120.2 . . ? C3 C2 H2 120.2 . . ? C4 C3 C2 122.1(7) . . ? C4 C3 H3 118.9 . . ? C2 C3 H3 118.9 . . ? C3 C4 C5 119.9(7) . . ? C3 C4 C12 117.5(7) . . ? C5 C4 C12 122.5(7) . . ? C6 C5 C4 124.3(7) . . ? C6 C5 C10 117.4(7) . . ? C4 C5 C10 118.2(7) . . ? C7 C6 C5 121.9(8) . . ? C7 C6 H6 119.0 . . ? C5 C6 H6 119.0 . . ? C6 C7 C8 119.6(9) . . ? C6 C7 H7 120.2 . . ? C8 C7 H7 120.2 . . ? C9 C8 C7 121.4(8) . . ? C9 C8 H8 119.3 . . ? C7 C8 H8 119.3 . . ? C8 C9 C10 121.5(8) . . ? C8 C9 H9 119.3 . . ? C10 C9 H9 119.3 . . ? C1 C10 C9 123.0(7) . . ? C1 C10 C5 118.9(7) . . ? C9 C10 C5 118.1(7) . . ? O2 C11 O1 119.8(6) . . ? O2 C11 C1 119.1(6) . . ? O1 C11 C1 121.1(6) . . ? O2 C11 Gd1 54.8(3) . . ? O1 C11 Gd1 65.2(3) . . ? C1 C11 Gd1 171.7(5) . . ? O4 C12 O3 120.2(7) . . ? O4 C12 C4 120.0(7) . . ? O3 C12 C4 119.8(7) . . ? O4 C12 Gd1 56.2(4) . 15_554 ? O3 C12 Gd1 65.0(4) . 15_554 ? C4 C12 Gd1 169.5(5) . 15_554 ? C14 C13 C22 119.4(7) . . ? C14 C13 C23 114.9(7) . . ? C22 C13 C23 125.7(7) . . ? C13 C14 C15 120.9(9) . . ? C13 C14 H14 119.6 . . ? C15 C14 H14 119.6 . . ? C16 C15 C14 121.4(9) . . ? C16 C15 H15 119.3 . . ? C14 C15 H15 119.3 . . ? C15 C16 C17 119.5(8) . . ? C15 C16 C24 116.1(8) . . ? C17 C16 C24 124.3(7) . . ? C18 C17 C16 121.3(8) . . ? C18 C17 C22 119.0(8) . . ? C16 C17 C22 119.7(7) . . ? C19 C18 C17 120.4(9) . . ? C19 C18 H18 119.8 . . ? C17 C18 H18 119.8 . . ? C18 C19 C20 123.0(10) . . ? C18 C19 H19 118.5 . . ? C20 C19 H19 118.5 . . ? C21 C20 C19 118.2(11) . . ? C21 C20 H20 120.9 . . ? C19 C20 H20 120.9 . . ? C20 C21 C22 121.9(9) . . ? C20 C21 H21 119.0 . . ? C22 C21 H21 119.0 . . ? C21 C22 C13 123.6(7) . . ? C21 C22 C17 117.5(7) . . ? C13 C22 C17 118.9(7) . . ? O5 C23 O6 118.3(7) . . ? O5 C23 C13 122.9(7) . . ? O6 C23 C13 118.7(7) . . ? O5 C23 Gd2 61.1(4) . . ? O6 C23 Gd2 57.5(4) . . ? C13 C23 Gd2 171.6(5) . . ? O8 C24 O7 120.6(6) . . ? O8 C24 C16 118.0(7) . . ? O7 C24 C16 121.4(7) . . ? O8 C24 Gd2 54.6(3) . 15_554 ? O7 C24 Gd2 66.3(4) . 15_554 ? C16 C24 Gd2 169.8(6) . 15_554 ? C26 C25 C34 118.5(7) . . ? C26 C25 C35 117.8(8) . . ? C34 C25 C35 123.7(8) . . ? C25 C26 C27 123.4(8) . . ? C25 C26 H26 118.3 . . ? C27 C26 H26 118.3 . . ? C26 C27 C28 119.2(9) . . ? C26 C27 H27 120.4 . . ? C28 C27 H27 120.4 . . ? C27 C28 C29 119.6(8) . . ? C27 C28 C36 118.6(7) . . ? C29 C28 C36 121.8(7) . . ? C30 C29 C34 120.5(8) . . ? C30 C29 C28 120.2(8) . . ? C34 C29 C28 119.3(7) . . ? C31 C30 C29 121.6(9) . . ? C31 C30 H30 119.2 . . ? C29 C30 H30 119.2 . . ? C30 C31 C32 119.0(10) . . ? C30 C31 H31 120.5 . . ? C32 C31 H31 120.5 . . ? C33 C32 C31 120.3(9) . . ? C33 C32 H32 119.9 . . ? C31 C32 H32 119.9 . . ? C32 C33 C34 121.4(9) . . ? C32 C33 H33 119.3 . . ? C34 C33 H33 119.3 . . ? C29 C34 C33 117.3(8) . . ? C29 C34 C25 119.9(8) . . ? C33 C34 C25 122.8(8) . . ? O10 C35 O9 122.6(8) . . ? O10 C35 C25 121.3(8) . . ? O9 C35 C25 116.1(8) . . ? O11 C36 O12 118.6(6) . . ? O11 C36 C28 120.0(7) . . ? O12 C36 C28 121.2(7) . . ? O11 C36 Gd2 57.3(4) . 16_444 ? O12 C36 Gd2 61.3(4) . 16_444 ? C28 C36 Gd2 174.8(5) . 16_444 ? 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 O10 Gd2 O1 C11 68.0(7) . . . . ? O6 Gd2 O1 C11 -63.5(7) . . . . ? O3 Gd2 O1 C11 -13.5(11) 12_454 . . . ? O8 Gd2 O1 C11 146.0(7) 7_654 . . . ? O11 Gd2 O1 C11 -147.4(8) 8 . . . ? O5 Gd2 O1 C11 -11.2(7) . . . . ? O12 Gd2 O1 C11 -129.4(7) 8 . . . ? O7 Gd2 O1 C11 137.3(8) 7_654 . . . ? C23 Gd2 O1 C11 -37.9(7) . . . . ? C36 Gd2 O1 C11 -139.2(7) 8 . . . ? C24 Gd2 O1 C11 140.3(8) 7_654 . . . ? O10 Gd2 O1 Gd1 -43.1(2) . . . . ? O6 Gd2 O1 Gd1 -174.58(19) . . . . ? O3 Gd2 O1 Gd1 -124.6(5) 12_454 . . . ? O8 Gd2 O1 Gd1 34.9(2) 7_654 . . . ? O11 Gd2 O1 Gd1 101.6(2) 8 . . . ? O5 Gd2 O1 Gd1 -122.3(2) . . . . ? O12 Gd2 O1 Gd1 119.52(18) 8 . . . ? O7 Gd2 O1 Gd1 26.16(15) 7_654 . . . ? C23 Gd2 O1 Gd1 -149.0(2) . . . . ? C36 Gd2 O1 Gd1 109.7(2) 8 . . . ? C24 Gd2 O1 Gd1 29.2(2) 7_654 . . . ? O9 Gd1 O1 C11 -90.6(4) . . . . ? O2 Gd1 O1 C11 -3.0(4) . . . . ? O13 Gd1 O1 C11 105.8(4) . . . . ? O4 Gd1 O1 C11 -139.2(4) 7_654 . . . ? O12 Gd1 O1 C11 44.7(4) 11_544 . . . ? O7 Gd1 O1 C11 -175.3(5) 7_654 . . . ? O14 Gd1 O1 C11 -37.4(5) . . . . ? O3 Gd1 O1 C11 130.8(5) 7_654 . . . ? C12 Gd1 O1 C11 -173.0(5) 7_654 . . . ? Gd2 Gd1 O1 C11 -146.1(5) . . . . ? O9 Gd1 O1 Gd2 55.5(2) . . . . ? O2 Gd1 O1 Gd2 143.1(3) . . . . ? O13 Gd1 O1 Gd2 -108.1(2) . . . . ? O4 Gd1 O1 Gd2 6.9(3) 7_654 . . . ? O12 Gd1 O1 Gd2 -169.16(17) 11_544 . . . ? O7 Gd1 O1 Gd2 -29.24(17) 7_654 . . . ? O14 Gd1 O1 Gd2 108.7(2) . . . . ? O3 Gd1 O1 Gd2 -83.1(4) 7_654 . . . ? C12 Gd1 O1 Gd2 -26.9(5) 7_654 . . . ? C11 Gd1 O1 Gd2 146.1(5) . . . . ? O9 Gd1 O2 C11 79.9(5) . . . . ? O13 Gd1 O2 C11 -65.6(5) . . . . ? O4 Gd1 O2 C11 116.5(5) 7_654 . . . ? O12 Gd1 O2 C11 -133.0(5) 11_544 . . . ? O7 Gd1 O2 C11 11.5(5) 7_654 . . . ? O14 Gd1 O2 C11 154.5(5) . . . . ? O3 Gd1 O2 C11 -144.2(4) 7_654 . . . ? O1 Gd1 O2 C11 3.2(4) . . . . ? C12 Gd1 O2 C11 169.0(6) 7_654 . . . ? Gd2 Gd1 O2 C11 23.4(4) . . . . ? O10 Gd2 O5 C23 163.9(5) . . . . ? O1 Gd2 O5 C23 -95.1(4) . . . . ? O6 Gd2 O5 C23 3.5(4) . . . . ? O3 Gd2 O5 C23 84.2(4) 12_454 . . . ? O8 Gd2 O5 C23 138.7(5) 7_654 . . . ? O11 Gd2 O5 C23 -37.9(5) 8 . . . ? O12 Gd2 O5 C23 23.9(5) 8 . . . ? O7 Gd2 O5 C23 -136.7(4) 7_654 . . . ? C36 Gd2 O5 C23 -6.0(5) 8 . . . ? C24 Gd2 O5 C23 -167.9(5) 7_654 . . . ? O10 Gd2 O6 C23 -29.6(5) . . . . ? O1 Gd2 O6 C23 70.9(4) . . . . ? O3 Gd2 O6 C23 -95.6(4) 12_454 . . . ? O8 Gd2 O6 C23 -154.3(4) 7_654 . . . ? O11 Gd2 O6 C23 144.7(4) 8 . . . ? O5 Gd2 O6 C23 -3.5(4) . . . . ? O12 Gd2 O6 C23 -164.9(5) 8 . . . ? O7 Gd2 O6 C23 110.7(5) 7_654 . . . ? C36 Gd2 O6 C23 168.9(5) 8 . . . ? C24 Gd2 O6 C23 165.9(5) 7_654 . . . ? O2 Gd1 O9 C35 -148.2(10) . . . . ? O13 Gd1 O9 C35 -65.6(10) . . . . ? O4 Gd1 O9 C35 51.4(10) 7_654 . . . ? O12 Gd1 O9 C35 159.3(9) 11_544 . . . ? O7 Gd1 O9 C35 -23.1(9) 7_654 . . . ? O14 Gd1 O9 C35 129.7(10) . . . . ? O3 Gd1 O9 C35 63.4(10) 7_654 . . . ? O1 Gd1 O9 C35 -94.7(10) . . . . ? C12 Gd1 O9 C35 53.8(10) 7_654 . . . ? C11 Gd1 O9 C35 -122.5(10) . . . . ? Gd2 Gd1 O9 C35 -60.1(9) . . . . ? O1 Gd2 O10 C35 -1.3(7) . . . . ? O6 Gd2 O10 C35 94.8(7) . . . . ? O3 Gd2 O10 C35 161.2(7) 12_454 . . . ? O8 Gd2 O10 C35 -116.8(7) 7_654 . . . ? O11 Gd2 O10 C35 -75.3(8) 8 . . . ? O5 Gd2 O10 C35 74.0(7) . . . . ? O12 Gd2 O10 C35 -159.6(6) 8 . . . ? O7 Gd2 O10 C35 -65.3(6) 7_654 . . . ? C23 Gd2 O10 C35 81.4(7) . . . . ? C36 Gd2 O10 C35 -121.2(7) 8 . . . ? C24 Gd2 O10 C35 -91.7(7) 7_654 . . . ? C10 C1 C2 C3 -0.1(11) . . . . ? C11 C1 C2 C3 -176.0(7) . . . . ? C1 C2 C3 C4 0.4(12) . . . . ? C2 C3 C4 C5 -1.6(12) . . . . ? C2 C3 C4 C12 -180.0(7) . . . . ? C3 C4 C5 C6 -176.6(8) . . . . ? C12 C4 C5 C6 1.8(12) . . . . ? C3 C4 C5 C10 2.4(11) . . . . ? C12 C4 C5 C10 -179.3(7) . . . . ? C4 C5 C6 C7 -179.7(9) . . . . ? C10 C5 C6 C7 1.3(14) . . . . ? C5 C6 C7 C8 1.4(17) . . . . ? C6 C7 C8 C9 -2.1(18) . . . . ? C7 C8 C9 C10 0.0(16) . . . . ? C2 C1 C10 C9 -178.8(8) . . . . ? C11 C1 C10 C9 -3.2(12) . . . . ? C2 C1 C10 C5 1.0(11) . . . . ? C11 C1 C10 C5 176.6(7) . . . . ? C8 C9 C10 C1 -177.5(9) . . . . ? C8 C9 C10 C5 2.7(13) . . . . ? C6 C5 C10 C1 176.9(8) . . . . ? C4 C5 C10 C1 -2.1(11) . . . . ? C6 C5 C10 C9 -3.3(12) . . . . ? C4 C5 C10 C9 177.7(8) . . . . ? Gd1 O2 C11 O1 -5.9(8) . . . . ? Gd1 O2 C11 C1 173.4(6) . . . . ? Gd2 O1 C11 O2 -111.6(8) . . . . ? Gd1 O1 C11 O2 5.3(7) . . . . ? Gd2 O1 C11 C1 69.1(10) . . . . ? Gd1 O1 C11 C1 -174.0(6) . . . . ? Gd2 O1 C11 Gd1 -116.9(7) . . . . ? C2 C1 C11 O2 36.4(10) . . . . ? C10 C1 C11 O2 -139.4(8) . . . . ? C2 C1 C11 O1 -144.3(7) . . . . ? C10 C1 C11 O1 39.9(11) . . . . ? C2 C1 C11 Gd1 77(4) . . . . ? C10 C1 C11 Gd1 -99(4) . . . . ? O9 Gd1 C11 O2 -93.5(5) . . . . ? O13 Gd1 C11 O2 115.0(5) . . . . ? O4 Gd1 C11 O2 -105.2(6) 7_654 . . . ? O12 Gd1 C11 O2 45.7(5) 11_544 . . . ? O7 Gd1 C11 O2 -170.0(4) 7_654 . . . ? O14 Gd1 C11 O2 -25.5(5) . . . . ? O3 Gd1 C11 O2 73.5(7) 7_654 . . . ? O1 Gd1 C11 O2 -174.4(7) . . . . ? C12 Gd1 C11 O2 -134(2) 7_654 . . . ? Gd2 Gd1 C11 O2 -152.5(5) . . . . ? O9 Gd1 C11 O1 80.9(4) . . . . ? O2 Gd1 C11 O1 174.4(7) . . . . ? O13 Gd1 C11 O1 -70.6(4) . . . . ? O4 Gd1 C11 O1 69.1(6) 7_654 . . . ? O12 Gd1 C11 O1 -140.0(4) 11_544 . . . ? O7 Gd1 C11 O1 4.4(4) 7_654 . . . ? O14 Gd1 C11 O1 148.9(4) . . . . ? O3 Gd1 C11 O1 -112.2(5) 7_654 . . . ? C12 Gd1 C11 O1 40(2) 7_654 . . . ? Gd2 Gd1 C11 O1 21.8(3) . . . . ? O9 Gd1 C11 C1 -138(4) . . . . ? O2 Gd1 C11 C1 -44(3) . . . . ? O13 Gd1 C11 C1 71(4) . . . . ? O4 Gd1 C11 C1 -149(3) 7_654 . . . ? O12 Gd1 C11 C1 2(4) 11_544 . . . ? O7 Gd1 C11 C1 146(4) 7_654 . . . ? O14 Gd1 C11 C1 -70(4) . . . . ? O3 Gd1 C11 C1 29(4) 7_654 . . . ? O1 Gd1 C11 C1 141(4) . . . . ? C12 Gd1 C11 C1 -178(3) 7_654 . . . ? Gd2 Gd1 C11 C1 163(4) . . . . ? Gd1 O4 C12 O3 12.6(8) 15_554 . . . ? Gd1 O4 C12 C4 -168.5(6) 15_554 . . . ? Gd2 O3 C12 O4 118.7(9) 11_544 . . . ? Gd1 O3 C12 O4 -11.5(7) 15_554 . . . ? Gd2 O3 C12 C4 -60.3(12) 11_544 . . . ? Gd1 O3 C12 C4 169.5(6) 15_554 . . . ? Gd2 O3 C12 Gd1 130.2(9) 11_544 . . 15_554 ? C3 C4 C12 O4 164.0(7) . . . . ? C5 C4 C12 O4 -14.4(11) . . . . ? C3 C4 C12 O3 -17.1(10) . . . . ? C5 C4 C12 O3 164.5(7) . . . . ? C3 C4 C12 Gd1 98(3) . . . 15_554 ? C5 C4 C12 Gd1 -80(3) . . . 15_554 ? C22 C13 C14 C15 -0.3(14) . . . . ? C23 C13 C14 C15 179.3(9) . . . . ? C13 C14 C15 C16 -3.2(16) . . . . ? C14 C15 C16 C17 4.2(15) . . . . ? C14 C15 C16 C24 -179.1(9) . . . . ? C15 C16 C17 C18 178.2(9) . . . . ? C24 C16 C17 C18 1.9(13) . . . . ? C15 C16 C17 C22 -1.8(13) . . . . ? C24 C16 C17 C22 -178.1(7) . . . . ? C16 C17 C18 C19 179.7(10) . . . . ? C22 C17 C18 C19 -0.3(15) . . . . ? C17 C18 C19 C20 2(2) . . . . ? C18 C19 C20 C21 -2(2) . . . . ? C19 C20 C21 C22 2(2) . . . . ? C20 C21 C22 C13 -179.0(12) . . . . ? C20 C21 C22 C17 0.0(17) . . . . ? C14 C13 C22 C21 -178.5(9) . . . . ? C23 C13 C22 C21 2.0(13) . . . . ? C14 C13 C22 C17 2.6(12) . . . . ? C23 C13 C22 C17 -177.0(7) . . . . ? C18 C17 C22 C21 -0.6(13) . . . . ? C16 C17 C22 C21 179.4(8) . . . . ? C18 C17 C22 C13 178.4(8) . . . . ? C16 C17 C22 C13 -1.5(12) . . . . ? Gd2 O5 C23 O6 -6.0(7) . . . . ? Gd2 O5 C23 C13 171.4(6) . . . . ? Gd2 O6 C23 O5 6.2(7) . . . . ? Gd2 O6 C23 C13 -171.2(6) . . . . ? C14 C13 C23 O5 -178.7(8) . . . . ? C22 C13 C23 O5 0.9(12) . . . . ? C14 C13 C23 O6 -1.4(11) . . . . ? C22 C13 C23 O6 178.2(7) . . . . ? C14 C13 C23 Gd2 -63(4) . . . . ? C22 C13 C23 Gd2 117(4) . . . . ? O10 Gd2 C23 O5 -16.7(5) . . . . ? O1 Gd2 C23 O5 79.5(4) . . . . ? O6 Gd2 C23 O5 -173.8(7) . . . . ? O3 Gd2 C23 O5 -93.3(4) 12_454 . . . ? O8 Gd2 C23 O5 -112.1(7) 7_654 . . . ? O11 Gd2 C23 O5 149.7(4) 8 . . . ? O12 Gd2 C23 O5 -159.5(4) 8 . . . ? O7 Gd2 C23 O5 71.1(6) 7_654 . . . ? C36 Gd2 C23 O5 175.2(4) 8 . . . ? C24 Gd2 C23 O5 64(2) 7_654 . . . ? O10 Gd2 C23 O6 157.1(4) . . . . ? O1 Gd2 C23 O6 -106.7(4) . . . . ? O3 Gd2 C23 O6 80.5(4) 12_454 . . . ? O8 Gd2 C23 O6 61.6(9) 7_654 . . . ? O11 Gd2 C23 O6 -36.6(5) 8 . . . ? O5 Gd2 C23 O6 173.8(7) . . . . ? O12 Gd2 C23 O6 14.3(4) 8 . . . ? O7 Gd2 C23 O6 -115.1(5) 7_654 . . . ? C36 Gd2 C23 O6 -11.1(5) 8 . . . ? C24 Gd2 C23 O6 -122.0(18) 7_654 . . . ? O10 Gd2 C23 C13 -137(4) . . . . ? O1 Gd2 C23 C13 -41(4) . . . . ? O6 Gd2 C23 C13 66(4) . . . . ? O3 Gd2 C23 C13 146(4) 12_454 . . . ? O8 Gd2 C23 C13 127(4) 7_654 . . . ? O11 Gd2 C23 C13 29(4) 8 . . . ? O5 Gd2 C23 C13 -120(4) . . . . ? O12 Gd2 C23 C13 80(4) 8 . . . ? O7 Gd2 C23 C13 -49(4) 7_654 . . . ? C36 Gd2 C23 C13 55(4) 8 . . . ? C24 Gd2 C23 C13 -56(5) 7_654 . . . ? Gd2 O8 C24 O7 -6.2(8) 15_554 . . . ? Gd2 O8 C24 C16 171.9(6) 15_554 . . . ? Gd1 O7 C24 O8 126.1(11) 15_554 . . . ? Gd2 O7 C24 O8 5.5(7) 15_554 . . . ? Gd1 O7 C24 C16 -51.9(16) 15_554 . . . ? Gd2 O7 C24 C16 -172.5(7) 15_554 . . . ? Gd1 O7 C24 Gd2 120.6(13) 15_554 . . 15_554 ? C15 C16 C24 O8 -53.1(11) . . . . ? C17 C16 C24 O8 123.4(9) . . . . ? C15 C16 C24 O7 125.0(9) . . . . ? C17 C16 C24 O7 -58.6(11) . . . . ? C15 C16 C24 Gd2 -12(4) . . . 15_554 ? C17 C16 C24 Gd2 164(3) . . . 15_554 ? C34 C25 C26 C27 2.0(15) . . . . ? C35 C25 C26 C27 -178.1(9) . . . . ? C25 C26 C27 C28 -2.7(15) . . . . ? C26 C27 C28 C29 0.6(14) . . . . ? C26 C27 C28 C36 -178.7(8) . . . . ? C27 C28 C29 C30 179.7(8) . . . . ? C36 C28 C29 C30 -1.1(12) . . . . ? C27 C28 C29 C34 2.0(13) . . . . ? C36 C28 C29 C34 -178.7(7) . . . . ? C34 C29 C30 C31 -1.2(14) . . . . ? C28 C29 C30 C31 -178.8(9) . . . . ? C29 C30 C31 C32 1.2(16) . . . . ? C30 C31 C32 C33 -1.5(16) . . . . ? C31 C32 C33 C34 1.9(15) . . . . ? C30 C29 C34 C33 1.4(12) . . . . ? C28 C29 C34 C33 179.1(7) . . . . ? C30 C29 C34 C25 179.7(8) . . . . ? C28 C29 C34 C25 -2.6(12) . . . . ? C32 C33 C34 C29 -1.8(13) . . . . ? C32 C33 C34 C25 180.0(9) . . . . ? C26 C25 C34 C29 0.7(13) . . . . ? C35 C25 C34 C29 -179.1(8) . . . . ? C26 C25 C34 C33 178.9(9) . . . . ? C35 C25 C34 C33 -1.0(13) . . . . ? Gd2 O10 C35 O9 11.3(12) . . . . ? Gd2 O10 C35 C25 -167.9(6) . . . . ? Gd1 O9 C35 O10 58.6(14) . . . . ? Gd1 O9 C35 C25 -122.2(9) . . . . ? C26 C25 C35 O10 144.9(9) . . . . ? C34 C25 C35 O10 -35.3(13) . . . . ? C26 C25 C35 O9 -34.4(12) . . . . ? C34 C25 C35 O9 145.4(9) . . . . ? Gd2 O11 C36 O12 0.6(7) 16_444 . . . ? Gd2 O11 C36 C28 -174.7(6) 16_444 . . . ? Gd1 O12 C36 O11 -164.8(6) 12_454 . . . ? Gd2 O12 C36 O11 -0.6(7) 16_444 . . . ? Gd1 O12 C36 C28 10.6(15) 12_454 . . . ? Gd2 O12 C36 C28 174.7(6) 16_444 . . . ? Gd1 O12 C36 Gd2 -164.1(10) 12_454 . . 16_444 ? C27 C28 C36 O11 70.3(10) . . . . ? C29 C28 C36 O11 -109.0(9) . . . . ? C27 C28 C36 O12 -104.9(9) . . . . ? C29 C28 C36 O12 75.8(10) . . . . ? C27 C28 C36 Gd2 13(7) . . . 16_444 ? C29 C28 C36 Gd2 -167(6) . . . 16_444 ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 26.39 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.860 _refine_diff_density_min -0.741 _refine_diff_density_rms 0.125 #===END data_complex3 _database_code_depnum_ccdc_archive 'CCDC 245418' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C51 H36 Eu2 N3 O15' _chemical_formula_weight 1234.75 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)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.240(5) _cell_length_b 22.191(7) _cell_length_c 15.185(5) _cell_angle_alpha 90.00 _cell_angle_beta 102.980(5) _cell_angle_gamma 90.00 _cell_volume 4676(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1006 _cell_measurement_theta_min 2.55 _cell_measurement_theta_max 24.31 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.754 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2436 _exptl_absorpt_coefficient_mu 2.734 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.722898 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 19567 _diffrn_reflns_av_R_equivalents 0.0689 _diffrn_reflns_av_sigmaI/netI 0.0991 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.35 _diffrn_reflns_theta_max 25.00 _reflns_number_total 8160 _reflns_number_gt 5526 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0000P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8160 _refine_ls_number_parameters 640 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0845 _refine_ls_R_factor_gt 0.0423 _refine_ls_wR_factor_ref 0.0645 _refine_ls_wR_factor_gt 0.0557 _refine_ls_goodness_of_fit_ref 0.962 _refine_ls_restrained_S_all 0.962 _refine_ls_shift/su_max 0.001 _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 0.49844(2) 0.724319(13) 0.564060(19) 0.01769(9) Uani 1 1 d . . . Eu2 Eu 0.79775(2) 0.754122(13) 0.665435(19) 0.01656(8) Uani 1 1 d . . . O1 O 0.5964(3) 0.64222(18) 0.6125(3) 0.0365(12) Uani 1 1 d . . . O2 O 0.7537(3) 0.65238(19) 0.6581(3) 0.0369(12) Uani 1 1 d . . . O3 O 0.6302(3) 0.33425(18) 0.7167(3) 0.0321(12) Uani 1 1 d . . . O4 O 0.7536(3) 0.35770(18) 0.8260(3) 0.0334(12) Uani 1 1 d . . . O5 O 0.6702(3) 0.76308(17) 0.5308(2) 0.0249(10) Uani 1 1 d . . . O6 O 0.5464(3) 0.74689(19) 0.4186(2) 0.0294(10) Uani 1 1 d . . . O7 O 0.8855(3) 0.73272(19) 0.1507(2) 0.0309(11) Uani 1 1 d . . . O8 O 0.9108(3) 0.8295(2) 0.1609(3) 0.0402(13) Uani 1 1 d . . . O9 O 0.6108(3) 0.75552(18) 0.6996(3) 0.0286(11) Uani 1 1 d . . . O10 O 0.7409(3) 0.7366(2) 0.8038(2) 0.0349(13) Uani 1 1 d . . . O11 O 0.4183(3) 0.6959(2) 1.1039(3) 0.0415(13) Uani 1 1 d . . . O12 O 0.3775(3) 0.78664(19) 1.0539(3) 0.0318(11) Uani 1 1 d . . . O13 O 0.4565(3) 0.64100(17) 0.4611(3) 0.0336(12) Uani 1 1 d . . . H13A H 0.4975 0.6144 0.4574 0.040 Uiso 1 1 d R . . H13B H 0.3923 0.6262 0.4449 0.040 Uiso 1 1 d R . . O14 O 0.3370(3) 0.74116(19) 0.4721(2) 0.0403(13) Uani 1 1 d . . . H14A H 0.3235 0.7723 0.4996 0.048 Uiso 1 1 d R . . H14B H 0.3157 0.7429 0.4152 0.048 Uiso 1 1 d R . . O15 O 0.9369(3) 0.70941(18) 0.7592(2) 0.0317(12) Uani 1 1 d . . . H15A H 0.9700 0.7231 0.8087 0.038 Uiso 1 1 d R . . H15B H 0.9622 0.6729 0.7410 0.038 Uiso 1 1 d R . . N1 N 0.6004(5) 0.5574(3) 0.4380(4) 0.056(2) Uani 1 1 d . . . N2 N 0.9443(5) 0.3803(3) 0.2823(5) 0.0543(19) Uani 1 1 d . . . N3 N 0.4898(4) 0.8415(2) 0.5363(4) 0.0288(14) Uani 1 1 d . . . C1 C 0.6787(5) 0.6220(3) 0.6455(4) 0.0254(16) Uani 1 1 d . . . C2 C 0.6857(4) 0.5562(2) 0.6708(4) 0.0194(15) Uani 1 1 d . . . C3 C 0.6133(5) 0.5332(3) 0.7061(4) 0.0356(18) Uani 1 1 d . . . H3 H 0.5619 0.5576 0.7118 0.043 Uiso 1 1 calc R . . C4 C 0.6160(5) 0.4725(3) 0.7341(4) 0.0348(18) Uani 1 1 d . . . H4 H 0.5675 0.4578 0.7602 0.042 Uiso 1 1 calc R . . C5 C 0.6881(5) 0.4353(3) 0.7235(4) 0.0223(15) Uani 1 1 d . . . C6 C 0.7629(4) 0.4572(3) 0.6836(4) 0.0197(15) Uani 1 1 d . . . C7 C 0.7630(4) 0.5188(3) 0.6590(4) 0.0219(15) Uani 1 1 d . . . C8 C 0.8386(5) 0.5388(3) 0.6181(4) 0.0309(17) Uani 1 1 d . . . H8 H 0.8400 0.5789 0.6008 0.037 Uiso 1 1 calc R . . C9 C 0.9077(5) 0.5012(3) 0.6041(4) 0.0380(18) Uani 1 1 d . . . H9 H 0.9566 0.5155 0.5781 0.046 Uiso 1 1 calc R . . C10 C 0.9063(5) 0.4399(3) 0.6286(4) 0.0412(19) Uani 1 1 d . . . H10 H 0.9536 0.4138 0.6178 0.049 Uiso 1 1 calc R . . C11 C 0.8368(5) 0.4192(3) 0.6675(4) 0.0339(18) Uani 1 1 d . . . H11 H 0.8373 0.3789 0.6842 0.041 Uiso 1 1 calc R . . C12 C 0.6904(5) 0.3716(3) 0.7569(4) 0.0282(17) Uani 1 1 d . . . C13 C 0.6327(5) 0.7624(3) 0.4463(4) 0.0218(15) Uani 1 1 d . . . C14 C 0.6915(4) 0.7757(3) 0.3785(4) 0.0195(14) Uani 1 1 d . . . C15 C 0.6821(5) 0.7366(3) 0.3069(4) 0.0305(17) Uani 1 1 d . . . H15 H 0.6353 0.7066 0.2991 0.037 Uiso 1 1 calc R . . C16 C 0.7417(5) 0.7412(3) 0.2457(4) 0.0309(17) Uani 1 1 d . . . H16 H 0.7359 0.7128 0.1997 0.037 Uiso 1 1 calc R . . C17 C 0.8081(5) 0.7861(3) 0.2513(4) 0.0246(16) Uani 1 1 d . . . C18 C 0.8141(5) 0.8316(3) 0.3184(4) 0.0254(16) Uani 1 1 d . . . C19 C 0.7554(5) 0.8250(3) 0.3841(4) 0.0250(16) Uani 1 1 d . . . C20 C 0.7610(5) 0.8711(3) 0.4505(4) 0.0311(17) Uani 1 1 d . . . H20 H 0.7211 0.8688 0.4912 0.037 Uiso 1 1 calc R . . C21 C 0.8224(6) 0.9178(3) 0.4559(4) 0.042(2) Uani 1 1 d . . . H21 H 0.8263 0.9464 0.5013 0.051 Uiso 1 1 calc R . . C22 C 0.8805(5) 0.9232(3) 0.3931(5) 0.043(2) Uani 1 1 d . . . H22 H 0.9218 0.9561 0.3965 0.052 Uiso 1 1 calc R . . C23 C 0.8776(5) 0.8814(3) 0.3275(4) 0.0358(18) Uani 1 1 d . . . H23 H 0.9181 0.8855 0.2876 0.043 Uiso 1 1 calc R . . C24 C 0.8724(5) 0.7835(3) 0.1838(4) 0.0286(16) Uani 1 1 d . . . C25 C 0.6515(5) 0.7416(3) 0.7801(4) 0.0236(15) Uani 1 1 d . . . C26 C 0.5928(4) 0.7351(3) 0.8504(4) 0.0204(15) Uani 1 1 d . . . C27 C 0.5248(4) 0.7766(3) 0.8509(4) 0.0257(15) Uani 1 1 d . . . H27 H 0.5115 0.8052 0.8050 0.031 Uiso 1 1 calc R . . C28 C 0.4726(4) 0.7778(3) 0.9201(4) 0.0279(16) Uani 1 1 d . . . H28 H 0.4265 0.8075 0.9201 0.034 Uiso 1 1 calc R . . C29 C 0.4901(4) 0.7351(3) 0.9868(4) 0.0226(16) Uani 1 1 d . . . C30 C 0.5591(5) 0.6896(3) 0.9873(4) 0.0250(16) Uani 1 1 d . . . C31 C 0.6116(5) 0.6887(3) 0.9178(4) 0.0252(16) Uani 1 1 d . . . C32 C 0.6771(5) 0.6419(3) 0.9148(4) 0.0389(19) Uani 1 1 d . . . H32 H 0.7080 0.6402 0.8670 0.047 Uiso 1 1 calc R . . C33 C 0.6966(6) 0.5984(3) 0.9810(5) 0.057(2) Uani 1 1 d . . . H33 H 0.7416 0.5683 0.9794 0.068 Uiso 1 1 calc R . . C34 C 0.6468(6) 0.6007(3) 1.0510(5) 0.055(2) Uani 1 1 d . . . H34 H 0.6596 0.5716 1.0963 0.066 Uiso 1 1 calc R . . C35 C 0.5811(5) 0.6438(3) 1.0544(4) 0.0353(18) Uani 1 1 d . . . H35 H 0.5493 0.6436 1.1016 0.042 Uiso 1 1 calc R . . C36 C 0.4251(4) 0.7391(3) 1.0528(4) 0.0241(16) Uani 1 1 d . . . C37 C 0.6714(8) 0.5824(4) 0.4067(6) 0.080(3) Uani 1 1 d . . . H37 H 0.6753 0.6242 0.4075 0.096 Uiso 1 1 calc R . . C38 C 0.7399(7) 0.5511(4) 0.3730(5) 0.072(3) Uani 1 1 d . . . H38 H 0.7860 0.5713 0.3494 0.087 Uiso 1 1 calc R . . C39 C 0.7371(6) 0.4891(3) 0.3759(4) 0.0372(19) Uani 1 1 d . . . C40 C 0.6694(6) 0.4630(3) 0.4143(5) 0.048(2) Uani 1 1 d . . . H40 H 0.6689 0.4214 0.4219 0.058 Uiso 1 1 calc R . . C41 C 0.6019(6) 0.4982(4) 0.4419(5) 0.051(2) Uani 1 1 d . . . H41 H 0.5544 0.4789 0.4647 0.062 Uiso 1 1 calc R . . C42 C 0.9072(6) 0.4301(4) 0.2396(6) 0.059(2) Uani 1 1 d . . . H42 H 0.9264 0.4409 0.1872 0.070 Uiso 1 1 calc R . . C43 C 0.8427(6) 0.4662(3) 0.2683(5) 0.049(2) Uani 1 1 d . . . H43 H 0.8210 0.5010 0.2361 0.059 Uiso 1 1 calc R . . C44 C 0.8097(5) 0.4521(3) 0.3430(5) 0.0402(19) Uani 1 1 d . . . C45 C 0.8466(6) 0.4003(4) 0.3883(5) 0.051(2) Uani 1 1 d . . . H45 H 0.8270 0.3879 0.4398 0.061 Uiso 1 1 calc R . . C46 C 0.9132(6) 0.3674(4) 0.3552(6) 0.055(2) Uani 1 1 d . . . H46 H 0.9384 0.3332 0.3873 0.066 Uiso 1 1 calc R . . C47 C 0.5313(6) 0.8786(3) 0.6001(5) 0.047(2) Uani 1 1 d . . . H47 H 0.5578 0.8624 0.6567 0.056 Uiso 1 1 calc R . . C48 C 0.5387(6) 0.9410(3) 0.5895(5) 0.056(3) Uani 1 1 d . . . H48 H 0.5714 0.9646 0.6373 0.067 Uiso 1 1 calc R . . C49 C 0.4968(5) 0.9676(3) 0.5071(4) 0.0302(18) Uani 1 1 d . . . C50 C 0.4480(5) 0.9284(3) 0.4409(4) 0.040(2) Uani 1 1 d . . . H50 H 0.4161 0.9435 0.3851 0.048 Uiso 1 1 calc R . . C51 C 0.4467(5) 0.8679(3) 0.4575(5) 0.0381(19) Uani 1 1 d . . . H51 H 0.4139 0.8433 0.4112 0.046 Uiso 1 1 calc R . . 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 0.01866(17) 0.01854(19) 0.01700(18) 0.00211(14) 0.00640(12) 0.00231(15) Eu2 0.01860(17) 0.01658(18) 0.01596(17) -0.00075(13) 0.00696(12) -0.00017(15) O1 0.032(3) 0.020(3) 0.052(3) 0.006(2) 0.000(2) 0.006(2) O2 0.030(3) 0.021(3) 0.060(3) 0.000(2) 0.010(2) -0.005(2) O3 0.043(3) 0.018(3) 0.030(3) 0.0051(19) -0.001(2) -0.006(2) O4 0.036(3) 0.026(3) 0.034(3) 0.010(2) -0.002(2) -0.003(2) O5 0.029(3) 0.032(3) 0.016(2) 0.0021(18) 0.0095(19) 0.000(2) O6 0.027(3) 0.044(3) 0.017(2) 0.003(2) 0.0050(18) -0.007(2) O7 0.045(3) 0.030(3) 0.026(3) -0.004(2) 0.023(2) -0.004(2) O8 0.045(3) 0.033(3) 0.050(3) 0.004(2) 0.028(3) 0.003(3) O9 0.036(3) 0.034(3) 0.017(2) -0.002(2) 0.0070(19) -0.003(2) O10 0.019(3) 0.067(4) 0.023(3) 0.004(2) 0.0134(19) -0.006(2) O11 0.054(4) 0.032(3) 0.052(3) 0.010(2) 0.039(3) 0.005(3) O12 0.039(3) 0.031(3) 0.032(3) 0.009(2) 0.023(2) 0.005(2) O13 0.034(3) 0.026(3) 0.040(3) -0.009(2) 0.007(2) 0.006(2) O14 0.037(3) 0.057(4) 0.022(3) -0.004(2) -0.004(2) 0.013(2) O15 0.035(3) 0.036(3) 0.021(3) -0.0153(19) 0.000(2) 0.012(2) N1 0.065(6) 0.071(6) 0.038(4) 0.004(4) 0.021(4) 0.030(4) N2 0.041(5) 0.059(5) 0.060(5) -0.024(4) 0.006(4) 0.018(4) N3 0.031(4) 0.026(3) 0.035(4) 0.005(3) 0.019(3) 0.003(3) C1 0.028(4) 0.034(5) 0.016(4) -0.001(3) 0.009(3) 0.003(4) C2 0.023(4) 0.005(3) 0.028(4) 0.001(3) 0.001(3) 0.002(3) C3 0.035(5) 0.021(4) 0.054(5) 0.003(3) 0.016(4) 0.009(3) C4 0.034(5) 0.032(5) 0.044(5) 0.001(3) 0.021(3) -0.005(4) C5 0.028(4) 0.015(4) 0.022(4) 0.003(3) -0.001(3) 0.003(3) C6 0.017(4) 0.013(4) 0.025(4) 0.000(3) -0.002(3) 0.002(3) C7 0.023(4) 0.025(4) 0.014(3) 0.001(3) -0.003(3) -0.002(3) C8 0.033(5) 0.022(4) 0.038(5) 0.011(3) 0.008(3) 0.005(3) C9 0.025(4) 0.037(5) 0.060(5) 0.003(4) 0.028(4) 0.003(4) C10 0.043(5) 0.040(5) 0.045(5) 0.000(4) 0.022(4) 0.017(4) C11 0.039(5) 0.020(4) 0.045(5) 0.006(3) 0.014(4) 0.003(3) C12 0.040(5) 0.025(4) 0.028(4) 0.007(3) 0.024(4) 0.005(4) C13 0.035(4) 0.015(4) 0.017(4) -0.002(3) 0.009(3) 0.003(3) C14 0.024(4) 0.021(4) 0.016(4) 0.005(3) 0.010(3) 0.005(3) C15 0.037(4) 0.036(5) 0.022(4) -0.003(3) 0.012(3) -0.002(3) C16 0.046(5) 0.033(5) 0.018(4) -0.001(3) 0.016(3) -0.002(4) C17 0.026(4) 0.024(4) 0.023(4) -0.001(3) 0.007(3) 0.001(3) C18 0.020(4) 0.026(4) 0.032(4) 0.006(3) 0.007(3) 0.000(3) C19 0.026(4) 0.025(4) 0.024(4) 0.001(3) 0.006(3) 0.001(3) C20 0.039(5) 0.036(5) 0.021(4) -0.001(3) 0.012(3) 0.002(4) C21 0.056(6) 0.039(5) 0.035(5) -0.006(3) 0.016(4) -0.010(4) C22 0.047(6) 0.036(5) 0.047(5) -0.009(4) 0.012(4) -0.014(4) C23 0.025(4) 0.044(5) 0.041(5) 0.000(4) 0.013(3) -0.002(4) C24 0.030(4) 0.032(5) 0.023(4) 0.000(3) 0.005(3) 0.002(4) C25 0.031(4) 0.021(4) 0.023(4) -0.008(3) 0.014(3) -0.010(3) C26 0.013(3) 0.033(5) 0.016(4) -0.010(3) 0.004(3) -0.007(3) C27 0.032(4) 0.027(4) 0.019(4) 0.007(3) 0.007(3) -0.004(3) C28 0.027(4) 0.034(4) 0.025(4) -0.007(3) 0.012(3) -0.004(3) C29 0.025(4) 0.030(4) 0.016(4) -0.001(3) 0.011(3) -0.009(3) C30 0.023(4) 0.033(4) 0.023(4) 0.001(3) 0.013(3) -0.006(3) C31 0.022(4) 0.030(4) 0.024(4) -0.006(3) 0.006(3) -0.009(3) C32 0.043(5) 0.043(5) 0.037(5) 0.004(4) 0.022(4) 0.010(4) C33 0.057(6) 0.049(6) 0.074(6) 0.024(4) 0.036(5) 0.021(5) C34 0.058(6) 0.058(6) 0.059(6) 0.041(4) 0.034(5) 0.022(5) C35 0.039(5) 0.042(5) 0.030(4) 0.008(3) 0.019(3) 0.008(4) C36 0.021(4) 0.031(5) 0.025(4) -0.003(3) 0.014(3) -0.008(3) C37 0.127(11) 0.041(6) 0.085(8) 0.006(5) 0.052(7) 0.045(6) C38 0.100(8) 0.042(6) 0.095(8) 0.014(5) 0.064(6) 0.026(5) C39 0.049(5) 0.032(5) 0.030(5) -0.001(3) 0.010(4) 0.011(4) C40 0.046(6) 0.037(5) 0.064(6) -0.006(4) 0.020(4) 0.009(4) C41 0.048(6) 0.044(6) 0.071(6) -0.010(4) 0.033(4) 0.002(5) C42 0.048(6) 0.067(7) 0.067(6) -0.019(5) 0.025(5) 0.011(5) C43 0.053(6) 0.048(6) 0.051(6) 0.005(4) 0.023(4) 0.017(4) C44 0.037(5) 0.040(5) 0.043(5) -0.008(4) 0.008(4) 0.007(4) C45 0.050(6) 0.057(6) 0.046(5) -0.004(4) 0.014(4) 0.013(4) C46 0.053(6) 0.048(6) 0.061(6) -0.004(4) 0.006(5) 0.023(4) C47 0.056(6) 0.034(5) 0.044(5) 0.004(4) -0.002(4) -0.004(4) C48 0.078(7) 0.021(5) 0.057(6) 0.004(4) -0.011(5) -0.003(4) C49 0.031(5) 0.018(4) 0.042(5) 0.007(3) 0.010(3) 0.006(3) C50 0.056(6) 0.026(5) 0.035(5) 0.007(3) 0.005(4) -0.002(4) C51 0.037(5) 0.034(5) 0.041(5) -0.004(4) 0.006(4) -0.006(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 Eu1 O1 2.312(4) . ? Eu1 O9 2.408(4) . ? Eu1 O13 2.409(4) . ? Eu1 O14 2.436(4) . ? Eu1 O8 2.443(4) 4_576 ? Eu1 O7 2.484(4) 4_576 ? Eu1 O6 2.505(4) . ? Eu1 N3 2.632(5) . ? Eu1 O5 2.744(4) . ? Eu1 C24 2.832(7) 4_576 ? Eu1 C13 3.017(6) . ? Eu1 Eu2 4.2458(13) . ? Eu1 H14A 2.6829 . ? Eu2 O2 2.339(4) . ? Eu2 O15 2.381(4) . ? Eu2 O11 2.402(4) 4_675 ? Eu2 O12 2.417(4) 4_675 ? Eu2 O5 2.419(4) . ? Eu2 O4 2.424(4) 2_656 ? Eu2 O10 2.446(4) . ? Eu2 O3 2.567(4) 2_656 ? Eu2 C36 2.762(6) 4_675 ? Eu2 O9 2.825(4) . ? Eu2 C12 2.851(6) 2_656 ? Eu2 C25 3.012(6) . ? O1 C1 1.250(7) . ? O2 C1 1.241(7) . ? O3 C12 1.249(7) . ? O3 Eu2 2.567(4) 2_646 ? O4 C12 1.257(7) . ? O4 Eu2 2.424(4) 2_646 ? O5 C13 1.275(6) . ? O6 C13 1.254(7) . ? O7 C24 1.264(7) . ? O7 Eu1 2.484(4) 4_675 ? O8 C24 1.245(7) . ? O8 Eu1 2.443(4) 4_675 ? O9 C25 1.268(6) . ? O10 C25 1.248(7) . ? O11 C36 1.250(7) . ? O11 Eu2 2.402(4) 4_576 ? O12 C36 1.257(7) . ? O12 Eu2 2.417(4) 4_576 ? O13 H13A 0.8410 . ? O13 H13B 0.9510 . ? O14 H14A 0.8502 . ? O14 H14B 0.8508 . ? O15 H15A 0.8495 . ? O15 H15B 0.9524 . ? N1 C41 1.317(9) . ? N1 C37 1.331(11) . ? N2 C46 1.313(9) . ? N2 C42 1.328(9) . ? N3 C47 1.307(8) . ? N3 C51 1.351(7) . ? C1 C2 1.508(8) . ? C2 C3 1.363(8) . ? C2 C7 1.421(8) . ? C3 C4 1.410(8) . ? C3 H3 0.9300 . ? C4 C5 1.355(8) . ? C4 H4 0.9300 . ? C5 C6 1.423(8) . ? C5 C12 1.500(8) . ? C6 C11 1.412(8) . ? C6 C7 1.418(8) . ? C7 C8 1.428(8) . ? C8 C9 1.344(8) . ? C8 H8 0.9300 . ? C9 C10 1.412(8) . ? C9 H9 0.9300 . ? C10 C11 1.343(9) . ? C10 H10 0.9300 . ? C11 H11 0.9300 . ? C12 Eu2 2.851(6) 2_646 ? C13 C14 1.496(8) . ? C14 C15 1.373(7) . ? C14 C19 1.414(8) . ? C15 C16 1.396(8) . ? C15 H15 0.9300 . ? C16 C17 1.364(8) . ? C16 H16 0.9300 . ? C17 C18 1.423(8) . ? C17 C24 1.521(8) . ? C18 C23 1.415(8) . ? C18 C19 1.445(8) . ? C19 C20 1.425(8) . ? C20 C21 1.347(9) . ? C20 H20 0.9300 . ? C21 C22 1.401(9) . ? C21 H21 0.9300 . ? C22 C23 1.356(8) . ? C22 H22 0.9300 . ? C23 H23 0.9300 . ? C24 Eu1 2.832(7) 4_675 ? C25 C26 1.504(8) . ? C26 C27 1.338(8) . ? C26 C31 1.435(8) . ? C27 C28 1.418(7) . ? C27 H27 0.9300 . ? C28 C29 1.368(8) . ? C28 H28 0.9300 . ? C29 C30 1.409(8) . ? C29 C36 1.511(8) . ? C30 C31 1.422(8) . ? C30 C35 1.424(8) . ? C31 C32 1.404(8) . ? C32 C33 1.376(9) . ? C32 H32 0.9300 . ? C33 C34 1.405(9) . ? C33 H33 0.9300 . ? C34 C35 1.348(9) . ? C34 H34 0.9300 . ? C35 H35 0.9300 . ? C36 Eu2 2.762(6) 4_576 ? C37 C38 1.385(11) . ? C37 H37 0.9300 . ? C38 C39 1.379(9) . ? C38 H38 0.9300 . ? C39 C40 1.363(10) . ? C39 C44 1.491(9) . ? C40 C41 1.374(9) . ? C40 H40 0.9300 . ? C41 H41 0.9300 . ? C42 C43 1.361(9) . ? C42 H42 0.9300 . ? C43 C44 1.359(9) . ? C43 H43 0.9300 . ? C44 C45 1.382(9) . ? C45 C46 1.377(10) . ? C45 H45 0.9300 . ? C46 H46 0.9300 . ? C47 C48 1.401(8) . ? C47 H47 0.9300 . ? C48 C49 1.390(8) . ? C48 H48 0.9300 . ? C49 C50 1.391(8) . ? C49 C49 1.461(11) 3_676 ? C50 C51 1.366(8) . ? C50 H50 0.9300 . ? C51 H51 0.9300 . ? 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 O9 73.55(14) . . ? O1 Eu1 O13 69.25(14) . . ? O9 Eu1 O13 142.76(14) . . ? O1 Eu1 O14 136.70(15) . . ? O9 Eu1 O14 143.74(14) . . ? O13 Eu1 O14 71.41(14) . . ? O1 Eu1 O8 77.09(16) . 4_576 ? O9 Eu1 O8 87.55(14) . 4_576 ? O13 Eu1 O8 85.97(14) . 4_576 ? O14 Eu1 O8 82.88(15) . 4_576 ? O1 Eu1 O7 123.37(15) . 4_576 ? O9 Eu1 O7 79.75(14) . 4_576 ? O13 Eu1 O7 122.87(15) . 4_576 ? O14 Eu1 O7 66.71(13) . 4_576 ? O8 Eu1 O7 52.45(14) 4_576 4_576 ? O1 Eu1 O6 99.98(15) . . ? O9 Eu1 O6 115.83(14) . . ? O13 Eu1 O6 69.99(14) . . ? O14 Eu1 O6 82.73(14) . . ? O8 Eu1 O6 154.92(14) 4_576 . ? O7 Eu1 O6 136.65(13) 4_576 . ? O1 Eu1 N3 146.33(17) . . ? O9 Eu1 N3 81.43(15) . . ? O13 Eu1 N3 131.17(15) . . ? O14 Eu1 N3 75.68(16) . . ? O8 Eu1 N3 124.58(15) 4_576 . ? O7 Eu1 N3 72.14(14) 4_576 . ? O6 Eu1 N3 70.94(15) . . ? O1 Eu1 O5 78.83(14) . . ? O9 Eu1 O5 67.57(12) . . ? O13 Eu1 O5 102.86(13) . . ? O14 Eu1 O5 127.74(13) . . ? O8 Eu1 O5 149.38(14) 4_576 . ? O7 Eu1 O5 133.35(13) 4_576 . ? O6 Eu1 O5 49.03(12) . . ? N3 Eu1 O5 70.88(14) . . ? O1 Eu1 C24 99.90(18) . 4_576 ? O9 Eu1 C24 82.18(16) . 4_576 ? O13 Eu1 C24 105.65(17) . 4_576 ? O14 Eu1 C24 74.02(16) . 4_576 ? O8 Eu1 C24 25.99(15) 4_576 4_576 ? O7 Eu1 C24 26.49(15) 4_576 4_576 ? O6 Eu1 C24 156.34(16) . 4_576 ? N3 Eu1 C24 98.60(18) . 4_576 ? O5 Eu1 C24 148.92(15) . 4_576 ? O1 Eu1 C13 89.52(16) . . ? O9 Eu1 C13 92.18(15) . . ? O13 Eu1 C13 85.86(15) . . ? O14 Eu1 C13 105.06(15) . . ? O8 Eu1 C13 166.12(15) 4_576 . ? O7 Eu1 C13 141.06(14) 4_576 . ? O6 Eu1 C13 24.04(13) . . ? N3 Eu1 C13 68.99(15) . . ? O5 Eu1 C13 24.99(12) . . ? C24 Eu1 C13 167.10(18) 4_576 . ? O1 Eu1 Eu2 61.47(11) . . ? O9 Eu1 Eu2 39.19(10) . . ? O13 Eu1 Eu2 115.93(11) . . ? O14 Eu1 Eu2 157.73(10) . . ? O8 Eu1 Eu2 117.69(11) 4_576 . ? O7 Eu1 Eu2 117.68(10) 4_576 . ? O6 Eu1 Eu2 80.68(10) . . ? N3 Eu1 Eu2 84.90(12) . . ? O5 Eu1 Eu2 32.25(8) . . ? C24 Eu1 Eu2 120.39(12) 4_576 . ? C13 Eu1 Eu2 56.84(12) . . ? O1 Eu1 H14A 150.8 . . ? O9 Eu1 H14A 125.6 . . ? O13 Eu1 H14A 89.6 . . ? O14 Eu1 H14A 18.3 . . ? O8 Eu1 H14A 81.7 4_576 . ? O7 Eu1 H14A 51.9 4_576 . ? O6 Eu1 H14A 90.8 . . ? N3 Eu1 H14A 62.9 . . ? O5 Eu1 H14A 127.0 . . ? C24 Eu1 H14A 65.7 4_576 . ? C13 Eu1 H14A 109.4 . . ? Eu2 Eu1 H14A 147.6 . . ? O2 Eu2 O15 78.72(15) . . ? O2 Eu2 O11 129.37(16) . 4_675 ? O15 Eu2 O11 81.57(15) . 4_675 ? O2 Eu2 O12 76.62(15) . 4_675 ? O15 Eu2 O12 78.68(14) . 4_675 ? O11 Eu2 O12 53.89(14) 4_675 4_675 ? O2 Eu2 O5 84.07(14) . . ? O15 Eu2 O5 154.92(13) . . ? O11 Eu2 O5 95.75(14) 4_675 . ? O12 Eu2 O5 79.68(14) 4_675 . ? O2 Eu2 O4 146.80(15) . 2_656 ? O15 Eu2 O4 125.69(14) . 2_656 ? O11 Eu2 O4 80.45(15) 4_675 2_656 ? O12 Eu2 O4 125.99(14) 4_675 2_656 ? O5 Eu2 O4 77.83(13) . 2_656 ? O2 Eu2 O10 75.54(15) . . ? O15 Eu2 O10 79.14(14) . . ? O11 Eu2 O10 144.17(14) 4_675 . ? O12 Eu2 O10 147.18(15) 4_675 . ? O5 Eu2 O10 114.09(13) . . ? O4 Eu2 O10 86.71(15) 2_656 . ? O2 Eu2 O3 139.67(14) . 2_656 ? O15 Eu2 O3 73.94(13) . 2_656 ? O11 Eu2 O3 75.11(14) 4_675 2_656 ? O12 Eu2 O3 124.78(15) 4_675 2_656 ? O5 Eu2 O3 129.70(13) . 2_656 ? O4 Eu2 O3 51.98(13) 2_656 2_656 ? O10 Eu2 O3 70.67(14) . 2_656 ? O2 Eu2 C36 103.28(18) . 4_675 ? O15 Eu2 C36 79.57(16) . 4_675 ? O11 Eu2 C36 26.86(15) 4_675 4_675 ? O12 Eu2 C36 27.04(15) 4_675 4_675 ? O5 Eu2 C36 86.87(15) . 4_675 ? O4 Eu2 C36 103.27(17) 2_656 4_675 ? O10 Eu2 C36 158.47(16) . 4_675 ? O3 Eu2 C36 100.29(17) 2_656 4_675 ? O2 Eu2 O9 76.45(14) . . ? O15 Eu2 O9 125.94(13) . . ? O11 Eu2 O9 148.41(14) 4_675 . ? O12 Eu2 O9 138.04(13) 4_675 . ? O5 Eu2 O9 66.05(12) . . ? O4 Eu2 O9 70.82(13) 2_656 . ? O10 Eu2 O9 48.46(12) . . ? O3 Eu2 O9 96.31(13) 2_656 . ? C36 Eu2 O9 152.89(15) 4_675 . ? O2 Eu2 C12 153.21(17) . 2_656 ? O15 Eu2 C12 99.79(18) . 2_656 ? O11 Eu2 C12 75.99(16) 4_675 2_656 ? O12 Eu2 C12 129.70(16) 4_675 2_656 ? O5 Eu2 C12 103.75(18) . 2_656 ? O4 Eu2 C12 25.99(16) 2_656 2_656 ? O10 Eu2 C12 77.91(16) . 2_656 ? O3 Eu2 C12 25.99(15) 2_656 2_656 ? C36 Eu2 C12 102.71(19) 4_675 2_656 ? O9 Eu2 C12 83.37(16) . 2_656 ? O2 Eu2 C25 74.06(16) . . ? O15 Eu2 C25 101.92(16) . . ? O11 Eu2 C25 156.18(15) 4_675 . ? O12 Eu2 C25 149.90(15) 4_675 . ? O5 Eu2 C25 90.59(15) . . ? O4 Eu2 C25 78.49(16) 2_656 . ? O10 Eu2 C25 23.65(14) . . ? O3 Eu2 C25 83.17(15) 2_656 . ? C36 Eu2 C25 176.52(18) 4_675 . ? O9 Eu2 C25 24.82(13) . . ? C12 Eu2 C25 80.20(17) 2_656 . ? C1 O1 Eu1 148.8(4) . . ? C1 O2 Eu2 138.1(4) . . ? C12 O3 Eu2 89.8(4) . 2_646 ? C12 O4 Eu2 96.3(4) . 2_646 ? C13 O5 Eu2 156.2(4) . . ? C13 O5 Eu1 89.6(3) . . ? Eu2 O5 Eu1 110.51(13) . . ? C13 O6 Eu1 101.5(4) . . ? C24 O7 Eu1 92.3(4) . 4_675 ? C24 O8 Eu1 94.8(4) . 4_675 ? C25 O9 Eu1 145.7(4) . . ? C25 O9 Eu2 85.9(3) . . ? Eu1 O9 Eu2 108.22(14) . . ? C25 O10 Eu2 104.5(4) . . ? C36 O11 Eu2 92.8(4) . 4_576 ? C36 O12 Eu2 92.0(4) . 4_576 ? Eu1 O13 H13A 120.5 . . ? Eu1 O13 H13B 121.1 . . ? H13A O13 H13B 112.4 . . ? Eu1 O14 H14A 97.5 . . ? Eu1 O14 H14B 131.7 . . ? H14A O14 H14B 113.2 . . ? Eu2 O15 H15A 127.1 . . ? Eu2 O15 H15B 119.9 . . ? H15A O15 H15B 113.0 . . ? C41 N1 C37 115.1(7) . . ? C46 N2 C42 114.9(7) . . ? C47 N3 C51 114.9(6) . . ? C47 N3 Eu1 120.5(5) . . ? C51 N3 Eu1 124.6(4) . . ? O2 C1 O1 124.3(6) . . ? O2 C1 C2 118.8(6) . . ? O1 C1 C2 116.9(6) . . ? C3 C2 C7 120.5(6) . . ? C3 C2 C1 116.7(6) . . ? C7 C2 C1 122.7(6) . . ? C2 C3 C4 120.2(6) . . ? C2 C3 H3 119.9 . . ? C4 C3 H3 119.9 . . ? C5 C4 C3 121.2(6) . . ? C5 C4 H4 119.4 . . ? C3 C4 H4 119.4 . . ? C4 C5 C6 120.1(6) . . ? C4 C5 C12 119.6(6) . . ? C6 C5 C12 120.3(6) . . ? C11 C6 C7 119.0(6) . . ? C11 C6 C5 121.9(6) . . ? C7 C6 C5 119.1(6) . . ? C6 C7 C2 118.8(6) . . ? C6 C7 C8 117.4(6) . . ? C2 C7 C8 123.7(6) . . ? C9 C8 C7 121.8(6) . . ? C9 C8 H8 119.1 . . ? C7 C8 H8 119.1 . . ? C8 C9 C10 120.2(6) . . ? C8 C9 H9 119.9 . . ? C10 C9 H9 119.9 . . ? C11 C10 C9 120.0(7) . . ? C11 C10 H10 120.0 . . ? C9 C10 H10 120.0 . . ? C10 C11 C6 121.7(6) . . ? C10 C11 H11 119.2 . . ? C6 C11 H11 119.2 . . ? O3 C12 O4 121.9(6) . . ? O3 C12 C5 120.0(6) . . ? O4 C12 C5 118.1(6) . . ? O3 C12 Eu2 64.2(3) . 2_646 ? O4 C12 Eu2 57.7(3) . 2_646 ? C5 C12 Eu2 175.3(5) . 2_646 ? O6 C13 O5 119.9(5) . . ? O6 C13 C14 118.7(5) . . ? O5 C13 C14 121.3(6) . . ? O6 C13 Eu1 54.5(3) . . ? O5 C13 Eu1 65.4(3) . . ? C14 C13 Eu1 172.2(4) . . ? C15 C14 C19 119.0(6) . . ? C15 C14 C13 116.8(6) . . ? C19 C14 C13 124.3(5) . . ? C14 C15 C16 121.0(6) . . ? C14 C15 H15 119.5 . . ? C16 C15 H15 119.5 . . ? C17 C16 C15 121.9(6) . . ? C17 C16 H16 119.1 . . ? C15 C16 H16 119.1 . . ? C16 C17 C18 119.5(6) . . ? C16 C17 C24 116.3(6) . . ? C18 C17 C24 124.2(6) . . ? C23 C18 C17 123.9(6) . . ? C23 C18 C19 117.9(6) . . ? C17 C18 C19 118.2(6) . . ? C14 C19 C20 122.1(6) . . ? C14 C19 C18 120.0(5) . . ? C20 C19 C18 117.9(6) . . ? C21 C20 C19 121.8(7) . . ? C21 C20 H20 119.1 . . ? C19 C20 H20 119.1 . . ? C20 C21 C22 120.0(7) . . ? C20 C21 H21 120.0 . . ? C22 C21 H21 120.0 . . ? C23 C22 C21 121.0(7) . . ? C23 C22 H22 119.5 . . ? C21 C22 H22 119.5 . . ? C22 C23 C18 121.4(7) . . ? C22 C23 H23 119.3 . . ? C18 C23 H23 119.3 . . ? O8 C24 O7 120.4(6) . . ? O8 C24 C17 121.7(6) . . ? O7 C24 C17 117.9(6) . . ? O8 C24 Eu1 59.3(3) . 4_675 ? O7 C24 Eu1 61.2(3) . 4_675 ? C17 C24 Eu1 177.4(4) . 4_675 ? O10 C25 O9 121.1(5) . . ? O10 C25 C26 118.7(5) . . ? O9 C25 C26 120.1(6) . . ? O10 C25 Eu2 51.8(3) . . ? O9 C25 Eu2 69.3(3) . . ? C26 C25 Eu2 170.4(4) . . ? C27 C26 C31 120.6(6) . . ? C27 C26 C25 117.2(6) . . ? C31 C26 C25 122.1(6) . . ? C26 C27 C28 121.2(6) . . ? C26 C27 H27 119.4 . . ? C28 C27 H27 119.4 . . ? C29 C28 C27 119.9(6) . . ? C29 C28 H28 120.1 . . ? C27 C28 H28 120.1 . . ? C28 C29 C30 120.7(6) . . ? C28 C29 C36 114.5(6) . . ? C30 C29 C36 124.7(5) . . ? C29 C30 C31 119.3(6) . . ? C29 C30 C35 123.8(6) . . ? C31 C30 C35 116.9(6) . . ? C32 C31 C30 119.9(6) . . ? C32 C31 C26 121.8(6) . . ? C30 C31 C26 118.3(6) . . ? C33 C32 C31 121.4(7) . . ? C33 C32 H32 119.3 . . ? C31 C32 H32 119.3 . . ? C32 C33 C34 118.4(7) . . ? C32 C33 H33 120.8 . . ? C34 C33 H33 120.8 . . ? C35 C34 C33 121.8(7) . . ? C35 C34 H34 119.1 . . ? C33 C34 H34 119.1 . . ? C34 C35 C30 121.5(6) . . ? C34 C35 H35 119.2 . . ? C30 C35 H35 119.2 . . ? O11 C36 O12 121.2(6) . . ? O11 C36 C29 120.8(6) . . ? O12 C36 C29 118.0(5) . . ? O11 C36 Eu2 60.3(3) . 4_576 ? O12 C36 Eu2 61.0(3) . 4_576 ? C29 C36 Eu2 176.8(4) . 4_576 ? N1 C37 C38 125.4(9) . . ? N1 C37 H37 117.3 . . ? C38 C37 H37 117.3 . . ? C39 C38 C37 117.4(9) . . ? C39 C38 H38 121.3 . . ? C37 C38 H38 121.3 . . ? C40 C39 C38 117.8(7) . . ? C40 C39 C44 121.3(7) . . ? C38 C39 C44 120.8(7) . . ? C39 C40 C41 120.0(8) . . ? C39 C40 H40 120.0 . . ? C41 C40 H40 120.0 . . ? N1 C41 C40 124.0(8) . . ? N1 C41 H41 118.0 . . ? C40 C41 H41 118.0 . . ? N2 C42 C43 123.8(8) . . ? N2 C42 H42 118.1 . . ? C43 C42 H42 118.1 . . ? C44 C43 C42 121.1(8) . . ? C44 C43 H43 119.4 . . ? C42 C43 H43 119.4 . . ? C43 C44 C45 116.2(7) . . ? C43 C44 C39 123.3(7) . . ? C45 C44 C39 120.4(7) . . ? C46 C45 C44 118.4(8) . . ? C46 C45 H45 120.8 . . ? C44 C45 H45 120.8 . . ? N2 C46 C45 125.6(8) . . ? N2 C46 H46 117.2 . . ? C45 C46 H46 117.2 . . ? N3 C47 C48 124.9(7) . . ? N3 C47 H47 117.5 . . ? C48 C47 H47 117.5 . . ? C49 C48 C47 119.6(6) . . ? C49 C48 H48 120.2 . . ? C47 C48 H48 120.2 . . ? C48 C49 C50 115.4(6) . . ? C48 C49 C49 121.5(8) . 3_676 ? C50 C49 C49 123.1(8) . 3_676 ? C51 C50 C49 120.4(6) . . ? C51 C50 H50 119.8 . . ? C49 C50 H50 119.8 . . ? N3 C51 C50 124.7(6) . . ? N3 C51 H51 117.7 . . ? C50 C51 H51 117.7 . . ? 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 O9 Eu1 O1 C1 -40.1(8) . . . . ? O13 Eu1 O1 C1 138.1(9) . . . . ? O14 Eu1 O1 C1 164.1(8) . . . . ? O8 Eu1 O1 C1 -131.3(8) 4_576 . . . ? O7 Eu1 O1 C1 -105.4(8) 4_576 . . . ? O6 Eu1 O1 C1 74.1(8) . . . . ? N3 Eu1 O1 C1 3.6(10) . . . . ? O5 Eu1 O1 C1 29.6(8) . . . . ? C24 Eu1 O1 C1 -118.8(8) 4_576 . . . ? C13 Eu1 O1 C1 52.4(8) . . . . ? Eu2 Eu1 O1 C1 0.5(8) . . . . ? O15 Eu2 O2 C1 152.9(6) . . . . ? O11 Eu2 O2 C1 -138.1(6) 4_675 . . . ? O12 Eu2 O2 C1 -126.2(6) 4_675 . . . ? O5 Eu2 O2 C1 -45.5(6) . . . . ? O4 Eu2 O2 C1 11.5(7) 2_656 . . . ? O10 Eu2 O2 C1 71.3(6) . . . . ? O3 Eu2 O2 C1 105.0(6) 2_656 . . . ? C36 Eu2 O2 C1 -130.8(6) 4_675 . . . ? O9 Eu2 O2 C1 21.3(6) . . . . ? C12 Eu2 O2 C1 63.5(8) 2_656 . . . ? C25 Eu2 O2 C1 46.8(6) . . . . ? O2 Eu2 O5 C13 -88.3(9) . . . . ? O15 Eu2 O5 C13 -41.6(10) . . . . ? O11 Eu2 O5 C13 40.8(9) 4_675 . . . ? O12 Eu2 O5 C13 -10.9(9) 4_675 . . . ? O4 Eu2 O5 C13 119.7(9) 2_656 . . . ? O10 Eu2 O5 C13 -159.6(9) . . . . ? O3 Eu2 O5 C13 116.2(9) 2_656 . . . ? C36 Eu2 O5 C13 15.4(9) 4_675 . . . ? O9 Eu2 O5 C13 -166.1(9) . . . . ? C12 Eu2 O5 C13 117.7(9) 2_656 . . . ? C25 Eu2 O5 C13 -162.2(9) . . . . ? O2 Eu2 O5 Eu1 57.68(16) . . . . ? O15 Eu2 O5 Eu1 104.4(3) . . . . ? O11 Eu2 O5 Eu1 -173.23(15) 4_675 . . . ? O12 Eu2 O5 Eu1 135.12(17) 4_675 . . . ? O4 Eu2 O5 Eu1 -94.32(16) 2_656 . . . ? O10 Eu2 O5 Eu1 -13.6(2) . . . . ? O3 Eu2 O5 Eu1 -97.83(19) 2_656 . . . ? C36 Eu2 O5 Eu1 161.38(19) 4_675 . . . ? O9 Eu2 O5 Eu1 -20.10(12) . . . . ? C12 Eu2 O5 Eu1 -96.29(18) 2_656 . . . ? C25 Eu2 O5 Eu1 -16.23(16) . . . . ? O1 Eu1 O5 C13 113.8(3) . . . . ? O9 Eu1 O5 C13 -169.6(3) . . . . ? O13 Eu1 O5 C13 48.3(3) . . . . ? O14 Eu1 O5 C13 -28.0(4) . . . . ? O8 Eu1 O5 C13 152.5(3) 4_576 . . . ? O7 Eu1 O5 C13 -120.4(3) 4_576 . . . ? O6 Eu1 O5 C13 -0.1(3) . . . . ? N3 Eu1 O5 C13 -81.1(3) . . . . ? C24 Eu1 O5 C13 -155.5(4) 4_576 . . . ? Eu2 Eu1 O5 C13 166.9(4) . . . . ? O1 Eu1 O5 Eu2 -53.16(16) . . . . ? O9 Eu1 O5 Eu2 23.50(14) . . . . ? O13 Eu1 O5 Eu2 -118.61(15) . . . . ? O14 Eu1 O5 Eu2 165.09(14) . . . . ? O8 Eu1 O5 Eu2 -14.5(3) 4_576 . . . ? O7 Eu1 O5 Eu2 72.6(2) 4_576 . . . ? O6 Eu1 O5 Eu2 -167.1(2) . . . . ? N3 Eu1 O5 Eu2 111.92(18) . . . . ? C24 Eu1 O5 Eu2 37.5(4) 4_576 . . . ? C13 Eu1 O5 Eu2 -166.9(4) . . . . ? O1 Eu1 O6 C13 -65.4(4) . . . . ? O9 Eu1 O6 C13 11.0(4) . . . . ? O13 Eu1 O6 C13 -128.9(4) . . . . ? O14 Eu1 O6 C13 158.3(4) . . . . ? O8 Eu1 O6 C13 -146.3(4) 4_576 . . . ? O7 Eu1 O6 C13 114.0(4) 4_576 . . . ? N3 Eu1 O6 C13 81.0(4) . . . . ? O5 Eu1 O6 C13 0.1(3) . . . . ? C24 Eu1 O6 C13 147.8(5) 4_576 . . . ? Eu2 Eu1 O6 C13 -6.8(3) . . . . ? O1 Eu1 O9 C25 -45.6(7) . . . . ? O13 Eu1 O9 C25 -48.4(8) . . . . ? O14 Eu1 O9 C25 106.1(7) . . . . ? O8 Eu1 O9 C25 31.7(7) 4_576 . . . ? O7 Eu1 O9 C25 83.9(7) 4_576 . . . ? O6 Eu1 O9 C25 -138.9(7) . . . . ? N3 Eu1 O9 C25 157.2(7) . . . . ? O5 Eu1 O9 C25 -130.1(7) . . . . ? C24 Eu1 O9 C25 57.2(7) 4_576 . . . ? C13 Eu1 O9 C25 -134.5(7) . . . . ? Eu2 Eu1 O9 C25 -110.4(7) . . . . ? O1 Eu1 O9 Eu2 64.78(16) . . . . ? O13 Eu1 O9 Eu2 62.0(3) . . . . ? O14 Eu1 O9 Eu2 -143.51(19) . . . . ? O8 Eu1 O9 Eu2 142.04(16) 4_576 . . . ? O7 Eu1 O9 Eu2 -165.71(16) 4_576 . . . ? O6 Eu1 O9 Eu2 -28.53(19) . . . . ? N3 Eu1 O9 Eu2 -92.44(16) . . . . ? O5 Eu1 O9 Eu2 -19.67(12) . . . . ? C24 Eu1 O9 Eu2 167.6(2) 4_576 . . . ? C13 Eu1 O9 Eu2 -24.07(16) . . . . ? O2 Eu2 O9 C25 81.3(3) . . . . ? O15 Eu2 O9 C25 16.3(4) . . . . ? O11 Eu2 O9 C25 -130.1(3) 4_675 . . . ? O12 Eu2 O9 C25 132.7(3) 4_675 . . . ? O5 Eu2 O9 C25 170.7(3) . . . . ? O4 Eu2 O9 C25 -104.4(3) 2_656 . . . ? O10 Eu2 O9 C25 -1.3(3) . . . . ? O3 Eu2 O9 C25 -58.4(3) 2_656 . . . ? C36 Eu2 O9 C25 174.0(4) 4_675 . . . ? C12 Eu2 O9 C25 -81.0(3) 2_656 . . . ? O2 Eu2 O9 Eu1 -66.75(16) . . . . ? O15 Eu2 O9 Eu1 -131.71(15) . . . . ? O11 Eu2 O9 Eu1 81.9(3) 4_675 . . . ? O12 Eu2 O9 Eu1 -15.4(3) 4_675 . . . ? O5 Eu2 O9 Eu1 22.72(14) . . . . ? O4 Eu2 O9 Eu1 107.57(17) 2_656 . . . ? O10 Eu2 O9 Eu1 -149.3(2) . . . . ? O3 Eu2 O9 Eu1 153.58(15) 2_656 . . . ? C36 Eu2 O9 Eu1 26.0(4) 4_675 . . . ? C12 Eu2 O9 Eu1 130.99(19) 2_656 . . . ? C25 Eu2 O9 Eu1 -148.0(4) . . . . ? O2 Eu2 O10 C25 -83.2(4) . . . . ? O15 Eu2 O10 C25 -164.2(4) . . . . ? O11 Eu2 O10 C25 137.1(4) 4_675 . . . ? O12 Eu2 O10 C25 -116.0(4) 4_675 . . . ? O5 Eu2 O10 C25 -6.6(4) . . . . ? O4 Eu2 O10 C25 68.5(4) 2_656 . . . ? O3 Eu2 O10 C25 119.1(4) 2_656 . . . ? C36 Eu2 O10 C25 -172.8(5) 4_675 . . . ? O9 Eu2 O10 C25 1.3(3) . . . . ? C12 Eu2 O10 C25 93.2(4) 2_656 . . . ? O1 Eu1 N3 C47 -51.0(6) . . . . ? O9 Eu1 N3 C47 -8.9(5) . . . . ? O13 Eu1 N3 C47 -168.6(5) . . . . ? O14 Eu1 N3 C47 142.7(6) . . . . ? O8 Eu1 N3 C47 72.1(6) 4_576 . . . ? O7 Eu1 N3 C47 73.0(5) 4_576 . . . ? O6 Eu1 N3 C47 -130.2(6) . . . . ? O5 Eu1 N3 C47 -78.1(5) . . . . ? C24 Eu1 N3 C47 71.7(6) 4_576 . . . ? C13 Eu1 N3 C47 -104.6(6) . . . . ? Eu2 Eu1 N3 C47 -48.3(5) . . . . ? O1 Eu1 N3 C51 126.9(5) . . . . ? O9 Eu1 N3 C51 168.9(5) . . . . ? O13 Eu1 N3 C51 9.3(6) . . . . ? O14 Eu1 N3 C51 -39.4(5) . . . . ? O8 Eu1 N3 C51 -110.0(5) 4_576 . . . ? O7 Eu1 N3 C51 -109.1(5) 4_576 . . . ? O6 Eu1 N3 C51 47.7(5) . . . . ? O5 Eu1 N3 C51 99.8(5) . . . . ? C24 Eu1 N3 C51 -110.4(5) 4_576 . . . ? C13 Eu1 N3 C51 73.3(5) . . . . ? Eu2 Eu1 N3 C51 129.6(5) . . . . ? Eu2 O2 C1 O1 16.3(10) . . . . ? Eu2 O2 C1 C2 -164.0(4) . . . . ? Eu1 O1 C1 O2 -8.2(13) . . . . ? Eu1 O1 C1 C2 172.1(5) . . . . ? O2 C1 C2 C3 143.1(6) . . . . ? O1 C1 C2 C3 -37.1(8) . . . . ? O2 C1 C2 C7 -36.9(8) . . . . ? O1 C1 C2 C7 142.8(6) . . . . ? C7 C2 C3 C4 2.0(9) . . . . ? C1 C2 C3 C4 -178.0(5) . . . . ? C2 C3 C4 C5 -2.5(10) . . . . ? C3 C4 C5 C6 0.0(9) . . . . ? C3 C4 C5 C12 178.0(6) . . . . ? C4 C5 C6 C11 -176.9(6) . . . . ? C12 C5 C6 C11 5.1(9) . . . . ? C4 C5 C6 C7 2.8(8) . . . . ? C12 C5 C6 C7 -175.1(5) . . . . ? C11 C6 C7 C2 176.6(5) . . . . ? C5 C6 C7 C2 -3.2(8) . . . . ? C11 C6 C7 C8 0.5(8) . . . . ? C5 C6 C7 C8 -179.2(5) . . . . ? C3 C2 C7 C6 0.8(8) . . . . ? C1 C2 C7 C6 -179.2(5) . . . . ? C3 C2 C7 C8 176.6(6) . . . . ? C1 C2 C7 C8 -3.3(9) . . . . ? C6 C7 C8 C9 -0.6(9) . . . . ? C2 C7 C8 C9 -176.5(6) . . . . ? C7 C8 C9 C10 0.9(10) . . . . ? C8 C9 C10 C11 -1.1(10) . . . . ? C9 C10 C11 C6 1.0(10) . . . . ? C7 C6 C11 C10 -0.8(9) . . . . ? C5 C6 C11 C10 179.0(6) . . . . ? Eu2 O3 C12 O4 1.7(6) 2_646 . . . ? Eu2 O3 C12 C5 -177.8(5) 2_646 . . . ? Eu2 O4 C12 O3 -1.8(7) 2_646 . . . ? Eu2 O4 C12 C5 177.7(5) 2_646 . . . ? C4 C5 C12 O3 71.4(8) . . . . ? C6 C5 C12 O3 -110.6(7) . . . . ? C4 C5 C12 O4 -108.1(7) . . . . ? C6 C5 C12 O4 69.9(8) . . . . ? C4 C5 C12 Eu2 -83(6) . . . 2_646 ? C6 C5 C12 Eu2 95(6) . . . 2_646 ? Eu1 O6 C13 O5 -0.3(6) . . . . ? Eu1 O6 C13 C14 175.6(4) . . . . ? Eu2 O5 C13 O6 148.7(7) . . . . ? Eu1 O5 C13 O6 0.2(5) . . . . ? Eu2 O5 C13 C14 -27.1(12) . . . . ? Eu1 O5 C13 C14 -175.5(5) . . . . ? Eu2 O5 C13 Eu1 148.4(9) . . . . ? O1 Eu1 C13 O6 116.4(4) . . . . ? O9 Eu1 C13 O6 -170.1(4) . . . . ? O13 Eu1 C13 O6 47.2(4) . . . . ? O14 Eu1 C13 O6 -22.3(4) . . . . ? O8 Eu1 C13 O6 101.3(7) 4_576 . . . ? O7 Eu1 C13 O6 -93.8(4) 4_576 . . . ? N3 Eu1 C13 O6 -90.1(4) . . . . ? O5 Eu1 C13 O6 -179.7(6) . . . . ? C24 Eu1 C13 O6 -106.4(8) 4_576 . . . ? Eu2 Eu1 C13 O6 172.0(4) . . . . ? O1 Eu1 C13 O5 -63.9(3) . . . . ? O9 Eu1 C13 O5 9.7(3) . . . . ? O13 Eu1 C13 O5 -133.1(3) . . . . ? O14 Eu1 C13 O5 157.4(3) . . . . ? O8 Eu1 C13 O5 -79.0(7) 4_576 . . . ? O7 Eu1 C13 O5 86.0(4) 4_576 . . . ? O6 Eu1 C13 O5 179.7(6) . . . . ? N3 Eu1 C13 O5 89.6(3) . . . . ? C24 Eu1 C13 O5 73.3(8) 4_576 . . . ? Eu2 Eu1 C13 O5 -8.3(2) . . . . ? O1 Eu1 C13 C14 86(3) . . . . ? O9 Eu1 C13 C14 160(3) . . . . ? O13 Eu1 C13 C14 17(3) . . . . ? O14 Eu1 C13 C14 -52(3) . . . . ? O8 Eu1 C13 C14 71(3) 4_576 . . . ? O7 Eu1 C13 C14 -124(3) 4_576 . . . ? O6 Eu1 C13 C14 -30(3) . . . . ? N3 Eu1 C13 C14 -120(3) . . . . ? O5 Eu1 C13 C14 150(3) . . . . ? C24 Eu1 C13 C14 -137(3) 4_576 . . . ? Eu2 Eu1 C13 C14 142(3) . . . . ? O6 C13 C14 C15 -43.3(8) . . . . ? O5 C13 C14 C15 132.5(6) . . . . ? Eu1 C13 C14 C15 -16(3) . . . . ? O6 C13 C14 C19 137.0(6) . . . . ? O5 C13 C14 C19 -47.2(8) . . . . ? Eu1 C13 C14 C19 165(3) . . . . ? C19 C14 C15 C16 6.9(9) . . . . ? C13 C14 C15 C16 -172.8(6) . . . . ? C14 C15 C16 C17 -3.4(10) . . . . ? C15 C16 C17 C18 -3.2(10) . . . . ? C15 C16 C17 C24 176.3(6) . . . . ? C16 C17 C18 C23 -177.3(6) . . . . ? C24 C17 C18 C23 3.2(10) . . . . ? C16 C17 C18 C19 5.9(9) . . . . ? C24 C17 C18 C19 -173.6(6) . . . . ? C15 C14 C19 C20 172.8(6) . . . . ? C13 C14 C19 C20 -7.5(10) . . . . ? C15 C14 C19 C18 -4.0(9) . . . . ? C13 C14 C19 C18 175.7(5) . . . . ? C23 C18 C19 C14 -179.3(6) . . . . ? C17 C18 C19 C14 -2.3(9) . . . . ? C23 C18 C19 C20 3.7(9) . . . . ? C17 C18 C19 C20 -179.3(6) . . . . ? C14 C19 C20 C21 179.5(6) . . . . ? C18 C19 C20 C21 -3.6(10) . . . . ? C19 C20 C21 C22 2.4(11) . . . . ? C20 C21 C22 C23 -1.4(12) . . . . ? C21 C22 C23 C18 1.7(12) . . . . ? C17 C18 C23 C22 -179.7(7) . . . . ? C19 C18 C23 C22 -2.9(10) . . . . ? Eu1 O8 C24 O7 -3.3(6) 4_675 . . . ? Eu1 O8 C24 C17 177.2(5) 4_675 . . . ? Eu1 O7 C24 O8 3.3(6) 4_675 . . . ? Eu1 O7 C24 C17 -177.2(5) 4_675 . . . ? C16 C17 C24 O8 155.1(6) . . . . ? C18 C17 C24 O8 -25.4(10) . . . . ? C16 C17 C24 O7 -24.4(9) . . . . ? C18 C17 C24 O7 155.1(6) . . . . ? C16 C17 C24 Eu1 -94(11) . . . 4_675 ? C18 C17 C24 Eu1 85(11) . . . 4_675 ? Eu2 O10 C25 O9 -2.6(7) . . . . ? Eu2 O10 C25 C26 -178.2(4) . . . . ? Eu1 O9 C25 O10 119.0(6) . . . . ? Eu2 O9 C25 O10 2.2(5) . . . . ? Eu1 O9 C25 C26 -65.5(9) . . . . ? Eu2 O9 C25 C26 177.7(5) . . . . ? Eu1 O9 C25 Eu2 116.8(6) . . . . ? O2 Eu2 C25 O10 90.3(4) . . . . ? O15 Eu2 C25 O10 15.8(4) . . . . ? O11 Eu2 C25 O10 -80.3(6) 4_675 . . . ? O12 Eu2 C25 O10 103.8(4) 4_675 . . . ? O5 Eu2 C25 O10 173.9(4) . . . . ? O4 Eu2 C25 O10 -108.6(4) 2_656 . . . ? O3 Eu2 C25 O10 -56.1(4) 2_656 . . . ? C36 Eu2 C25 O10 131(3) 4_675 . . . ? O9 Eu2 C25 O10 -177.6(6) . . . . ? C12 Eu2 C25 O10 -82.2(4) 2_656 . . . ? O2 Eu2 C25 O9 -92.1(3) . . . . ? O15 Eu2 C25 O9 -166.6(3) . . . . ? O11 Eu2 C25 O9 97.3(5) 4_675 . . . ? O12 Eu2 C25 O9 -78.6(4) 4_675 . . . ? O5 Eu2 C25 O9 -8.5(3) . . . . ? O4 Eu2 C25 O9 69.0(3) 2_656 . . . ? O10 Eu2 C25 O9 177.6(6) . . . . ? O3 Eu2 C25 O9 121.5(3) 2_656 . . . ? C36 Eu2 C25 O9 -52(3) 4_675 . . . ? C12 Eu2 C25 O9 95.4(3) 2_656 . . . ? O2 Eu2 C25 C26 100(2) . . . . ? O15 Eu2 C25 C26 25(2) . . . . ? O11 Eu2 C25 C26 -71(3) 4_675 . . . ? O12 Eu2 C25 C26 113(2) 4_675 . . . ? O5 Eu2 C25 C26 -177(2) . . . . ? O4 Eu2 C25 C26 -99(2) 2_656 . . . ? O10 Eu2 C25 C26 9(2) . . . . ? O3 Eu2 C25 C26 -47(2) 2_656 . . . ? C36 Eu2 C25 C26 140(3) 4_675 . . . ? O9 Eu2 C25 C26 -168(3) . . . . ? C12 Eu2 C25 C26 -73(2) 2_656 . . . ? O10 C25 C26 C27 133.1(6) . . . . ? O9 C25 C26 C27 -42.5(8) . . . . ? Eu2 C25 C26 C27 125(2) . . . . ? O10 C25 C26 C31 -43.5(8) . . . . ? O9 C25 C26 C31 140.8(6) . . . . ? Eu2 C25 C26 C31 -52(3) . . . . ? C31 C26 C27 C28 3.1(9) . . . . ? C25 C26 C27 C28 -173.6(5) . . . . ? C26 C27 C28 C29 -1.4(9) . . . . ? C27 C28 C29 C30 -0.5(9) . . . . ? C27 C28 C29 C36 -176.2(5) . . . . ? C28 C29 C30 C31 0.6(9) . . . . ? C36 C29 C30 C31 175.9(5) . . . . ? C28 C29 C30 C35 -179.9(6) . . . . ? C36 C29 C30 C35 -4.7(10) . . . . ? C29 C30 C31 C32 -176.8(6) . . . . ? C35 C30 C31 C32 3.7(9) . . . . ? C29 C30 C31 C26 1.0(9) . . . . ? C35 C30 C31 C26 -178.5(6) . . . . ? C27 C26 C31 C32 174.9(6) . . . . ? C25 C26 C31 C32 -8.6(9) . . . . ? C27 C26 C31 C30 -2.9(9) . . . . ? C25 C26 C31 C30 173.6(5) . . . . ? C30 C31 C32 C33 -4.0(11) . . . . ? C26 C31 C32 C33 178.2(7) . . . . ? C31 C32 C33 C34 2.0(12) . . . . ? C32 C33 C34 C35 0.2(13) . . . . ? C33 C34 C35 C30 -0.4(13) . . . . ? C29 C30 C35 C34 179.0(7) . . . . ? C31 C30 C35 C34 -1.5(10) . . . . ? Eu2 O11 C36 O12 2.6(6) 4_576 . . . ? Eu2 O11 C36 C29 -176.6(5) 4_576 . . . ? Eu2 O12 C36 O11 -2.6(6) 4_576 . . . ? Eu2 O12 C36 C29 176.6(5) 4_576 . . . ? C28 C29 C36 O11 163.9(6) . . . . ? C30 C29 C36 O11 -11.6(10) . . . . ? C28 C29 C36 O12 -15.3(8) . . . . ? C30 C29 C36 O12 169.2(6) . . . . ? C28 C29 C36 Eu2 55(8) . . . 4_576 ? C30 C29 C36 Eu2 -121(8) . . . 4_576 ? C41 N1 C37 C38 4.9(14) . . . . ? N1 C37 C38 C39 -3.1(14) . . . . ? C37 C38 C39 C40 -2.1(11) . . . . ? C37 C38 C39 C44 -178.5(8) . . . . ? C38 C39 C40 C41 5.3(11) . . . . ? C44 C39 C40 C41 -178.4(6) . . . . ? C37 N1 C41 C40 -1.4(11) . . . . ? C39 C40 C41 N1 -3.6(12) . . . . ? C46 N2 C42 C43 0.7(12) . . . . ? N2 C42 C43 C44 -1.8(13) . . . . ? C42 C43 C44 C45 1.2(12) . . . . ? C42 C43 C44 C39 -178.3(7) . . . . ? C40 C39 C44 C43 144.4(8) . . . . ? C38 C39 C44 C43 -39.3(11) . . . . ? C40 C39 C44 C45 -35.1(11) . . . . ? C38 C39 C44 C45 141.2(8) . . . . ? C43 C44 C45 C46 0.2(12) . . . . ? C39 C44 C45 C46 179.8(7) . . . . ? C42 N2 C46 C45 0.9(13) . . . . ? C44 C45 C46 N2 -1.4(13) . . . . ? C51 N3 C47 C48 -4.4(11) . . . . ? Eu1 N3 C47 C48 173.7(6) . . . . ? N3 C47 C48 C49 2.5(12) . . . . ? C47 C48 C49 C50 1.3(11) . . . . ? C47 C48 C49 C49 -179.7(8) . . . 3_676 ? C48 C49 C50 C51 -2.7(11) . . . . ? C49 C49 C50 C51 178.3(8) 3_676 . . . ? C47 N3 C51 C50 2.9(10) . . . . ? Eu1 N3 C51 C50 -175.2(5) . . . . ? C49 C50 C51 N3 0.7(11) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.036 _refine_diff_density_min -0.704 _refine_diff_density_rms 0.140 #===END data_complex4 _database_code_depnum_ccdc_archive 'CCDC 245419' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C51 H36 N3 O15 Yb2' _chemical_formula_weight 1276.91 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' Yb Yb -0.3850 5.5486 '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)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.099(5) _cell_length_b 21.938(8) _cell_length_c 15.066(6) _cell_angle_alpha 90.00 _cell_angle_beta 103.259(8) _cell_angle_gamma 90.00 _cell_volume 4536(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 743 _cell_measurement_theta_min 2.32 _cell_measurement_theta_max 22.85 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas NONE _exptl_crystal_density_diffrn 1.870 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2492 _exptl_absorpt_coefficient_mu 4.176 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.635738 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 23444 _diffrn_reflns_av_R_equivalents 0.2936 _diffrn_reflns_av_sigmaI/netI 0.3609 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.67 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7978 _reflns_number_gt 3190 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0821P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7978 _refine_ls_number_parameters 640 _refine_ls_number_restraints 414 _refine_ls_R_factor_all 0.2442 _refine_ls_R_factor_gt 0.0959 _refine_ls_wR_factor_ref 0.2582 _refine_ls_wR_factor_gt 0.1728 _refine_ls_goodness_of_fit_ref 0.976 _refine_ls_restrained_S_all 0.954 _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 Yb1 Yb 0.49667(9) 0.27459(5) 0.06641(8) 0.0210(3) Uani 1 1 d . . . Yb2 Yb 0.80534(9) 0.24323(5) 0.17392(8) 0.0193(3) Uani 1 1 d . . . C1 C 0.304(2) 0.2874(11) 0.2526(18) 0.022(6) Uani 1 1 d U . . C2 C 0.2423(19) 0.2402(11) 0.2456(18) 0.025(7) Uani 1 1 d U . . H2 H 0.2361 0.2110 0.1997 0.030 Uiso 1 1 calc R . . C3 C 0.187(2) 0.2381(12) 0.3133(19) 0.035(7) Uani 1 1 d U . . H3 H 0.1383 0.2089 0.3075 0.042 Uiso 1 1 calc R . . C4 C 0.202(2) 0.2771(11) 0.3872(17) 0.023(6) Uani 1 1 d U . . C5 C 0.265(2) 0.3286(12) 0.3904(19) 0.026(7) Uani 1 1 d U . . C6 C 0.319(2) 0.3334(12) 0.323(2) 0.033(8) Uani 1 1 d U . . C7 C 0.381(2) 0.3844(13) 0.329(2) 0.037(8) Uani 1 1 d U . . H7 H 0.4179 0.3893 0.2852 0.045 Uiso 1 1 calc R . . C8 C 0.389(2) 0.4263(13) 0.396(2) 0.035(8) Uani 1 1 d U . . H8 H 0.4329 0.4582 0.4006 0.042 Uiso 1 1 calc R . . C9 C 0.332(2) 0.4216(12) 0.457(2) 0.034(8) Uani 1 1 d U . . H9 H 0.3359 0.4518 0.5015 0.041 Uiso 1 1 calc R . . C10 C 0.272(2) 0.3751(11) 0.4560(19) 0.028(7) Uani 1 1 d U . . H10 H 0.2335 0.3732 0.4988 0.034 Uiso 1 1 calc R . . C11 C 0.366(2) 0.2826(11) 0.1852(19) 0.026(7) Uani 1 1 d U . . C12 C 0.1464(19) 0.2663(10) 0.4606(17) 0.017(6) Uani 1 1 d U . . C13 C 0.6873(19) 0.5624(10) 0.2183(17) 0.018(6) Uani 1 1 d U . . C14 C 0.611(2) 0.5244(12) 0.233(2) 0.038(8) Uani 1 1 d U . . H14 H 0.5616 0.5390 0.2597 0.045 Uiso 1 1 calc R . . C15 C 0.613(2) 0.4636(12) 0.2054(18) 0.028(7) Uani 1 1 d U . . H15 H 0.5606 0.4386 0.2074 0.033 Uiso 1 1 calc R . . C16 C 0.691(2) 0.4386(11) 0.1751(18) 0.023(7) Uani 1 1 d U . . C17 C 0.7671(18) 0.4770(10) 0.1595(16) 0.012(6) Uani 1 1 d U . . C18 C 0.7658(19) 0.5396(11) 0.1842(17) 0.020(6) Uani 1 1 d U . . C19 C 0.837(2) 0.5780(12) 0.1655(19) 0.030(7) Uani 1 1 d U . . H19 H 0.8352 0.6194 0.1786 0.036 Uiso 1 1 calc R . . C20 C 0.909(2) 0.5559(14) 0.128(2) 0.043(9) Uani 1 1 d U . . H20 H 0.9569 0.5825 0.1189 0.052 Uiso 1 1 calc R . . C21 C 0.913(2) 0.4946(13) 0.103(2) 0.042(8) Uani 1 1 d U . . H21 H 0.9611 0.4806 0.0743 0.051 Uiso 1 1 calc R . . C22 C 0.844(2) 0.4565(12) 0.1224(19) 0.029(7) Uani 1 1 d U . . H22 H 0.8483 0.4151 0.1107 0.035 Uiso 1 1 calc R . . C23 C 0.688(2) 0.6275(11) 0.2534(19) 0.022(6) Uani 1 1 d U . . C24 C 0.684(2) 0.3712(13) 0.150(2) 0.032(7) Uani 1 1 d U . . C25 C 0.488(2) 0.2642(11) 0.4928(18) 0.025(7) Uani 1 1 d U . . C26 C 0.471(2) 0.2203(14) 0.427(2) 0.041(8) Uani 1 1 d U . . H26 H 0.4247 0.1903 0.4294 0.050 Uiso 1 1 calc R . . C27 C 0.518(2) 0.2180(13) 0.355(2) 0.037(8) Uani 1 1 d U . . H27 H 0.5025 0.1887 0.3096 0.044 Uiso 1 1 calc R . . C28 C 0.588(2) 0.2595(12) 0.3544(19) 0.029(7) Uani 1 1 d U . . C29 C 0.615(2) 0.3081(12) 0.4188(19) 0.030(7) Uani 1 1 d U . . C30 C 0.561(2) 0.3109(12) 0.493(2) 0.032(7) Uani 1 1 d U . . C31 C 0.586(2) 0.3577(12) 0.5570(19) 0.029(7) Uani 1 1 d U . . H31 H 0.5571 0.3583 0.6067 0.035 Uiso 1 1 calc R . . C32 C 0.650(2) 0.4018(12) 0.550(2) 0.029(7) Uani 1 1 d U . . H32 H 0.6618 0.4334 0.5924 0.035 Uiso 1 1 calc R . . C33 C 0.696(2) 0.3996(13) 0.481(2) 0.040(8) Uani 1 1 d U . . H33 H 0.7417 0.4296 0.4782 0.049 Uiso 1 1 calc R . . C34 C 0.679(2) 0.3557(12) 0.413(2) 0.037(8) Uani 1 1 d U . . H34 H 0.7093 0.3579 0.3643 0.044 Uiso 1 1 calc R . . C35 C 0.431(2) 0.2606(11) 0.5614(18) 0.025(7) Uani 1 1 d U . . C36 C 0.645(2) 0.2523(12) 0.2818(19) 0.025(6) Uani 1 1 d U . . C37 C 0.446(3) 0.1308(15) -0.040(2) 0.050(10) Uani 1 1 d U . . H37 H 0.4119 0.1564 -0.0852 0.060 Uiso 1 1 calc R . . C38 C 0.444(2) 0.0713(13) -0.060(2) 0.039(8) Uani 1 1 d U . . H38 H 0.4114 0.0565 -0.1161 0.047 Uiso 1 1 calc R . . C39 C 0.494(2) 0.0328(12) 0.008(2) 0.038(8) Uani 1 1 d U . . C40 C 0.539(3) 0.0570(15) 0.087(2) 0.058(10) Uani 1 1 d U . . H40 H 0.5747 0.0323 0.1334 0.069 Uiso 1 1 calc R . . C41 C 0.534(3) 0.1184(14) 0.101(2) 0.050(9) Uani 1 1 d U . . H41 H 0.5615 0.1322 0.1594 0.060 Uiso 1 1 calc R . . C42 C 0.911(3) 0.6350(15) 0.844(2) 0.052(10) Uani 1 1 d U . . H42 H 0.9349 0.6714 0.8722 0.062 Uiso 1 1 calc R . . C43 C 0.848(2) 0.6017(14) 0.882(2) 0.045(9) Uani 1 1 d U . . H43 H 0.8292 0.6141 0.9343 0.054 Uiso 1 1 calc R . . C44 C 0.813(2) 0.5484(13) 0.836(2) 0.039(8) Uani 1 1 d U . . C45 C 0.842(3) 0.5303(15) 0.757(2) 0.053(10) Uani 1 1 d U . . H45 H 0.8223 0.4936 0.7275 0.064 Uiso 1 1 calc R . . C46 C 0.901(2) 0.5698(14) 0.726(2) 0.043(9) Uani 1 1 d U . . H46 H 0.9151 0.5620 0.6700 0.051 Uiso 1 1 calc R . . C47 C 0.674(3) 0.4154(18) 0.902(3) 0.075(12) Uani 1 1 d U . . H47 H 0.6772 0.3730 0.9008 0.090 Uiso 1 1 calc R . . C48 C 0.739(3) 0.4474(15) 0.863(2) 0.059(10) Uani 1 1 d U . . H48 H 0.7809 0.4269 0.8342 0.070 Uiso 1 1 calc R . . C49 C 0.741(3) 0.5095(14) 0.869(2) 0.049(9) Uani 1 1 d U . . C50 C 0.675(2) 0.5365(14) 0.913(2) 0.042(8) Uani 1 1 d U . . H50 H 0.6747 0.5787 0.9198 0.051 Uiso 1 1 calc R . . C51 C 0.613(3) 0.5026(15) 0.946(2) 0.053(10) Uani 1 1 d U . . H51 H 0.5702 0.5231 0.9749 0.064 Uiso 1 1 calc R . . N1 N 0.4948(17) 0.1592(9) 0.0435(15) 0.023(5) Uani 1 1 d U . . N2 N 0.941(2) 0.6185(13) 0.771(2) 0.057(8) Uani 1 1 d U . . N3 N 0.606(2) 0.4416(11) 0.9426(19) 0.049(7) Uani 1 1 d U . . O1 O 0.4142(14) 0.3298(8) 0.1611(13) 0.030(5) Uani 1 1 d U . . O2 O 0.3775(15) 0.2313(9) 0.1474(14) 0.046(6) Uani 1 1 d U . . O3 O 0.0611(13) 0.2466(7) 0.4364(11) 0.024(4) Uani 1 1 d U . . O4 O 0.1883(13) 0.2703(8) 0.5424(12) 0.032(5) Uani 1 1 d U . . O5 O 0.7515(13) 0.6432(7) 0.3211(12) 0.025(5) Uani 1 1 d U . . O6 O 0.6216(13) 0.6636(7) 0.2099(12) 0.024(4) Uani 1 1 d U . . O7 O 0.7603(14) 0.3409(7) 0.1711(12) 0.025(5) Uani 1 1 d U . . O8 O 0.6004(14) 0.3501(7) 0.1127(12) 0.026(5) Uani 1 1 d U . . O9 O 0.3835(14) 0.2139(8) 0.5682(12) 0.033(5) Uani 1 1 d U . . O10 O 0.4210(14) 0.3062(8) 0.6113(12) 0.030(5) Uani 1 1 d U . . O11 O 0.5966(13) 0.2407(8) 0.1999(12) 0.030(5) Uani 1 1 d U . . O12 O 0.7333(14) 0.2549(9) 0.2986(13) 0.037(5) Uani 1 1 d U . . O13 O 0.3438(14) 0.2544(8) -0.0282(12) 0.041(5) Uani 1 1 d U . . H13A H 0.3366 0.2249 -0.0658 0.049 Uiso 1 1 d R . . H13B H 0.2954 0.2766 -0.0249 0.049 Uiso 1 1 d R . . O14 O 0.4573(15) 0.3583(7) -0.0305(12) 0.030(5) Uani 1 1 d U . . H14A H 0.5023 0.3804 -0.0424 0.036 Uiso 1 1 d R . . H14B H 0.3980 0.3668 -0.0537 0.036 Uiso 1 1 d R . . O15 O 0.9387(13) 0.2874(7) 0.2698(11) 0.026(5) Uani 1 1 d U . . H15A H 0.9326 0.3211 0.2959 0.031 Uiso 1 1 d R . . H15B H 0.9941 0.2701 0.2790 0.031 Uiso 1 1 d R . . 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 Yb1 0.0261(7) 0.0157(6) 0.0230(7) -0.0020(5) 0.0093(5) -0.0029(6) Yb2 0.0261(7) 0.0120(6) 0.0220(7) 0.0011(5) 0.0098(5) 0.0002(6) C1 0.025(10) 0.024(10) 0.021(10) -0.005(8) 0.016(8) 0.006(8) C2 0.025(10) 0.023(10) 0.028(10) -0.002(8) 0.007(8) -0.007(8) C3 0.039(11) 0.033(10) 0.034(11) 0.009(8) 0.008(8) -0.006(9) C4 0.027(10) 0.021(9) 0.019(10) 0.003(8) 0.004(8) 0.003(8) C5 0.023(10) 0.032(10) 0.024(10) -0.003(8) 0.009(8) -0.002(8) C6 0.034(11) 0.031(10) 0.032(11) -0.005(8) 0.005(8) -0.004(8) C7 0.038(11) 0.040(11) 0.034(11) 0.006(8) 0.009(9) -0.001(9) C8 0.043(11) 0.030(10) 0.032(11) -0.004(8) 0.008(9) -0.006(8) C9 0.032(11) 0.031(10) 0.035(11) 0.005(8) 0.000(8) 0.002(8) C10 0.034(11) 0.028(10) 0.026(10) 0.000(8) 0.014(8) 0.000(8) C11 0.025(10) 0.017(9) 0.035(10) 0.001(8) 0.007(8) -0.001(8) C12 0.020(10) 0.008(9) 0.021(9) 0.003(7) 0.003(8) -0.002(8) C13 0.020(10) 0.009(9) 0.024(10) -0.002(7) 0.005(8) 0.003(8) C14 0.039(11) 0.035(11) 0.041(11) -0.007(8) 0.014(9) 0.004(9) C15 0.026(10) 0.025(10) 0.032(10) -0.004(8) 0.007(8) -0.003(8) C16 0.023(10) 0.016(9) 0.029(10) 0.003(8) 0.003(8) 0.003(8) C17 0.014(9) 0.007(8) 0.013(9) -0.002(7) -0.002(8) 0.003(7) C18 0.014(10) 0.022(9) 0.024(10) -0.006(8) 0.004(8) 0.006(8) C19 0.028(11) 0.030(10) 0.035(11) -0.003(8) 0.011(8) -0.004(8) C20 0.043(12) 0.042(11) 0.048(12) -0.005(8) 0.016(9) -0.003(9) C21 0.041(12) 0.040(11) 0.051(12) -0.003(8) 0.018(9) -0.004(9) C22 0.031(11) 0.021(10) 0.036(11) 0.002(8) 0.008(8) -0.002(8) C23 0.023(10) 0.020(9) 0.023(10) 0.003(8) 0.005(8) -0.001(8) C24 0.039(11) 0.033(10) 0.027(10) -0.002(8) 0.012(8) -0.005(9) C25 0.030(10) 0.022(10) 0.025(10) 0.002(8) 0.010(8) 0.002(8) C26 0.043(12) 0.046(11) 0.039(11) 0.004(9) 0.016(9) -0.009(9) C27 0.035(11) 0.036(11) 0.038(11) -0.001(8) 0.005(8) 0.000(9) C28 0.021(10) 0.036(10) 0.030(10) 0.001(8) 0.007(8) -0.001(8) C29 0.031(11) 0.029(10) 0.030(10) 0.003(8) 0.004(8) -0.008(8) C30 0.036(11) 0.030(10) 0.031(11) 0.010(8) 0.008(8) 0.006(8) C31 0.031(11) 0.033(10) 0.031(10) -0.008(8) 0.024(8) 0.003(8) C32 0.030(11) 0.029(10) 0.032(10) -0.005(8) 0.014(8) -0.003(8) C33 0.043(12) 0.040(11) 0.039(11) -0.002(8) 0.010(9) -0.005(9) C34 0.039(11) 0.031(10) 0.041(11) 0.000(8) 0.010(9) -0.011(8) C35 0.028(10) 0.017(10) 0.028(10) -0.004(8) 0.002(8) 0.004(8) C36 0.024(10) 0.021(9) 0.032(10) 0.002(8) 0.010(8) -0.003(8) C37 0.047(13) 0.054(12) 0.049(12) 0.004(9) 0.011(9) 0.004(9) C38 0.042(12) 0.036(11) 0.040(11) -0.005(8) 0.009(9) 0.000(9) C39 0.038(12) 0.040(11) 0.038(11) -0.005(8) 0.013(9) 0.000(9) C40 0.062(13) 0.050(12) 0.057(13) -0.001(9) 0.006(9) 0.010(9) C41 0.050(13) 0.046(12) 0.049(12) 0.000(9) 0.003(9) 0.004(9) C42 0.050(13) 0.049(12) 0.057(13) -0.005(9) 0.013(9) -0.005(9) C43 0.045(12) 0.043(12) 0.048(12) -0.007(8) 0.012(9) 0.000(9) C44 0.040(12) 0.037(11) 0.039(11) 0.002(8) 0.006(9) -0.001(9) C45 0.057(13) 0.052(12) 0.052(13) 0.006(9) 0.016(9) -0.011(9) C46 0.043(12) 0.041(11) 0.043(12) 0.004(9) 0.008(9) -0.006(9) C47 0.077(15) 0.074(15) 0.077(15) -0.006(9) 0.024(10) -0.002(9) C48 0.062(13) 0.053(13) 0.065(13) 0.004(9) 0.023(9) -0.004(9) C49 0.049(12) 0.045(12) 0.054(12) 0.001(9) 0.016(9) -0.004(9) C50 0.042(12) 0.041(11) 0.044(12) 0.010(8) 0.009(9) -0.008(9) C51 0.054(13) 0.054(12) 0.052(12) 0.007(9) 0.014(9) 0.002(9) N1 0.026(9) 0.015(8) 0.029(9) 0.003(7) 0.006(8) 0.000(7) N2 0.057(12) 0.057(11) 0.059(11) -0.001(9) 0.016(9) -0.003(9) N3 0.050(11) 0.045(10) 0.052(11) 0.001(8) 0.014(8) -0.018(8) O1 0.030(9) 0.027(8) 0.037(9) 0.001(7) 0.016(7) 0.007(7) O2 0.053(9) 0.040(9) 0.049(9) 0.005(7) 0.017(8) 0.005(8) O3 0.022(8) 0.025(7) 0.026(8) 0.005(6) 0.005(6) 0.002(7) O4 0.028(8) 0.031(8) 0.032(8) 0.001(7) -0.002(7) -0.005(7) O5 0.033(9) 0.010(7) 0.031(9) -0.009(6) 0.003(7) 0.004(6) O6 0.025(8) 0.024(7) 0.023(8) -0.008(6) 0.006(7) 0.000(7) O7 0.027(9) 0.017(7) 0.029(8) -0.004(6) 0.000(7) -0.006(7) O8 0.025(8) 0.027(8) 0.025(8) 0.002(6) 0.002(7) 0.004(7) O9 0.034(9) 0.036(8) 0.031(8) -0.001(7) 0.010(7) 0.004(7) O10 0.033(9) 0.033(8) 0.031(8) -0.004(7) 0.019(7) -0.001(7) O11 0.030(8) 0.034(8) 0.030(8) 0.002(7) 0.017(7) -0.004(7) O12 0.034(9) 0.044(9) 0.036(8) 0.001(7) 0.015(7) 0.002(7) O13 0.040(9) 0.043(8) 0.037(8) 0.000(7) 0.000(7) -0.002(8) O14 0.035(9) 0.027(8) 0.029(8) 0.006(6) 0.008(7) 0.004(7) O15 0.022(8) 0.022(7) 0.033(8) 0.002(6) 0.005(7) 0.001(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 Yb1 O8 2.213(19) . ? Yb1 O11 2.298(18) . ? Yb1 O14 2.332(16) . ? Yb1 O13 2.337(19) . ? Yb1 O1 2.369(17) . ? Yb1 O3 2.386(17) 4_665 ? Yb1 O2 2.48(2) . ? Yb1 N1 2.554(19) . ? Yb1 C11 2.86(3) . ? Yb1 O4 2.975(18) 4_665 ? Yb1 C12 3.06(3) 4_665 ? Yb1 Yb2 4.336(2) . ? Yb2 O7 2.232(17) . ? Yb2 O4 2.288(18) 4_665 ? Yb2 O15 2.306(17) . ? Yb2 O10 2.330(18) 4_665 ? Yb2 O9 2.333(18) 4_665 ? Yb2 O5 2.343(15) 2_645 ? Yb2 O12 2.346(18) . ? Yb2 O6 2.519(16) 2_645 ? Yb2 C35 2.71(3) 4_665 ? Yb2 C23 2.76(3) 2_645 ? Yb2 O11 3.058(17) . ? Yb2 C36 3.08(3) . ? C1 C2 1.35(3) . ? C1 C6 1.44(3) . ? C1 C11 1.48(3) . ? C2 C3 1.42(4) . ? C2 H2 0.9300 . ? C3 C4 1.38(3) . ? C3 H3 0.9300 . ? C4 C5 1.43(3) . ? C4 C12 1.51(3) . ? C5 C6 1.41(4) . ? C5 C10 1.41(4) . ? C6 C7 1.41(4) . ? C7 C8 1.36(4) . ? C7 H7 0.9300 . ? C8 C9 1.35(4) . ? C8 H8 0.9300 . ? C9 C10 1.33(4) . ? C9 H9 0.9300 . ? C10 H10 0.9300 . ? C11 O2 1.29(3) . ? C11 O1 1.34(3) . ? C12 O4 1.24(3) . ? C12 O3 1.25(3) . ? C12 Yb1 3.06(3) 4_566 ? C13 C18 1.41(3) . ? C13 C14 1.42(4) . ? C13 C23 1.52(3) . ? C14 C15 1.40(3) . ? C14 H14 0.9300 . ? C15 C16 1.39(4) . ? C15 H15 0.9300 . ? C16 C17 1.43(3) . ? C16 C24 1.52(3) . ? C17 C22 1.40(4) . ? C17 C18 1.42(3) . ? C18 C19 1.39(4) . ? C19 C20 1.36(4) . ? C19 H19 0.9300 . ? C20 C21 1.40(4) . ? C20 H20 0.9300 . ? C21 C22 1.37(4) . ? C21 H21 0.9300 . ? C22 H22 0.9300 . ? C23 O5 1.24(3) . ? C23 O6 1.29(3) . ? C23 Yb2 2.76(3) 2_655 ? C24 O7 1.24(3) . ? C24 O8 1.27(3) . ? C25 C26 1.37(4) . ? C25 C35 1.45(4) . ? C25 C30 1.45(4) . ? C26 C27 1.40(4) . ? C26 H26 0.9300 . ? C27 C28 1.34(4) . ? C27 H27 0.9300 . ? C28 C29 1.43(4) . ? C28 C36 1.51(4) . ? C29 C34 1.39(4) . ? C29 C30 1.50(4) . ? C30 C31 1.40(4) . ? C31 C32 1.34(4) . ? C31 H31 0.9300 . ? C32 C33 1.36(4) . ? C32 H32 0.9300 . ? C33 C34 1.38(4) . ? C33 H33 0.9300 . ? C34 H34 0.9300 . ? C35 O9 1.24(3) . ? C35 O10 1.28(3) . ? C35 Yb2 2.71(3) 4_566 ? C36 O12 1.21(3) . ? C36 O11 1.29(3) . ? C37 C38 1.34(4) . ? C37 N1 1.43(4) . ? C37 H37 0.9300 . ? C38 C39 1.38(4) . ? C38 H38 0.9300 . ? C39 C40 1.33(4) . ? C39 C39 1.47(5) 3_655 ? C40 C41 1.37(4) . ? C40 H40 0.9300 . ? C41 N1 1.28(3) . ? C41 H41 0.9300 . ? C42 N2 1.31(4) . ? C42 C43 1.38(4) . ? C42 H42 0.9300 . ? C43 C44 1.39(4) . ? C43 H43 0.9300 . ? C44 C45 1.41(4) . ? C44 C49 1.50(4) . ? C45 C46 1.35(4) . ? C45 H45 0.9300 . ? C46 N2 1.32(4) . ? C46 H46 0.9300 . ? C47 C48 1.38(5) . ? C47 N3 1.38(4) . ? C47 H47 0.9300 . ? C48 C49 1.37(4) . ? C48 H48 0.9300 . ? C49 C50 1.39(4) . ? C50 C51 1.33(4) . ? C50 H50 0.9300 . ? C51 N3 1.34(4) . ? C51 H51 0.9300 . ? O3 Yb1 2.386(17) 4_566 ? O4 Yb2 2.288(18) 4_566 ? O4 Yb1 2.975(18) 4_566 ? O5 Yb2 2.343(15) 2_655 ? O6 Yb2 2.519(16) 2_655 ? O9 Yb2 2.333(18) 4_566 ? O10 Yb2 2.330(18) 4_566 ? O13 H13A 0.8499 . ? O13 H13B 0.8501 . ? O14 H14A 0.8501 . ? O14 H14B 0.8499 . ? O15 H15A 0.8500 . ? O15 H15B 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 O8 Yb1 O11 74.8(6) . . ? O8 Yb1 O14 69.7(6) . . ? O11 Yb1 O14 144.3(6) . . ? O8 Yb1 O13 141.6(6) . . ? O11 Yb1 O13 140.0(6) . . ? O14 Yb1 O13 73.4(7) . . ? O8 Yb1 O1 78.9(7) . . ? O11 Yb1 O1 85.7(6) . . ? O14 Yb1 O1 84.0(6) . . ? O13 Yb1 O1 87.3(7) . . ? O8 Yb1 O3 93.2(6) . 4_665 ? O11 Yb1 O3 112.5(6) . 4_665 ? O14 Yb1 O3 73.8(6) . 4_665 ? O13 Yb1 O3 86.2(6) . 4_665 ? O1 Yb1 O3 157.8(6) . 4_665 ? O8 Yb1 O2 127.2(7) . . ? O11 Yb1 O2 78.1(6) . . ? O14 Yb1 O2 121.3(7) . . ? O13 Yb1 O2 66.0(7) . . ? O1 Yb1 O2 54.4(6) . . ? O3 Yb1 O2 139.2(6) 4_665 . ? O8 Yb1 N1 140.3(7) . . ? O11 Yb1 N1 77.5(7) . . ? O14 Yb1 N1 134.6(7) . . ? O13 Yb1 N1 75.5(7) . . ? O1 Yb1 N1 126.6(7) . . ? O3 Yb1 N1 71.9(6) 4_665 . ? O2 Yb1 N1 72.5(7) . . ? O8 Yb1 C11 103.4(7) . . ? O11 Yb1 C11 80.0(7) . . ? O14 Yb1 C11 104.4(7) . . ? O13 Yb1 C11 75.8(7) . . ? O1 Yb1 C11 27.7(6) . . ? O3 Yb1 C11 161.6(7) 4_665 . ? O2 Yb1 C11 26.8(6) . . ? N1 Yb1 C11 99.1(7) . . ? O8 Yb1 O4 74.5(6) . 4_665 ? O11 Yb1 O4 66.9(5) . 4_665 ? O14 Yb1 O4 106.1(6) . 4_665 ? O13 Yb1 O4 126.8(6) . 4_665 ? O1 Yb1 O4 145.8(6) . 4_665 ? O3 Yb1 O4 46.2(5) 4_665 4_665 ? O2 Yb1 O4 132.0(6) . 4_665 ? N1 Yb1 O4 68.7(6) . 4_665 ? C11 Yb1 O4 146.4(6) . 4_665 ? O8 Yb1 C12 84.2(7) . 4_665 ? O11 Yb1 C12 90.2(6) . 4_665 ? O14 Yb1 C12 89.9(6) . 4_665 ? O13 Yb1 C12 106.1(7) . 4_665 ? O1 Yb1 C12 163.1(6) . 4_665 ? O3 Yb1 C12 22.5(6) 4_665 4_665 ? O2 Yb1 C12 140.4(6) . 4_665 ? N1 Yb1 C12 68.0(7) . 4_665 ? C11 Yb1 C12 165.4(6) . 4_665 ? O4 Yb1 C12 23.7(5) 4_665 4_665 ? O8 Yb1 Yb2 57.8(5) . . ? O11 Yb1 Yb2 42.3(4) . . ? O14 Yb1 Yb2 115.7(5) . . ? O13 Yb1 Yb2 154.6(5) . . ? O1 Yb1 Yb2 116.4(5) . . ? O3 Yb1 Yb2 74.8(4) 4_665 . ? O2 Yb1 Yb2 119.3(5) . . ? N1 Yb1 Yb2 82.6(5) . . ? C11 Yb1 Yb2 120.9(6) . . ? O4 Yb1 Yb2 29.7(3) 4_665 . ? C12 Yb1 Yb2 52.7(5) 4_665 . ? O7 Yb2 O4 87.8(6) . 4_665 ? O7 Yb2 O15 78.2(6) . . ? O4 Yb2 O15 156.8(6) 4_665 . ? O7 Yb2 O10 131.4(6) . 4_665 ? O4 Yb2 O10 91.2(7) 4_665 4_665 ? O15 Yb2 O10 84.5(6) . 4_665 ? O7 Yb2 O9 77.1(7) . 4_665 ? O4 Yb2 O9 79.7(7) 4_665 4_665 ? O15 Yb2 O9 79.2(6) . 4_665 ? O10 Yb2 O9 55.0(6) 4_665 4_665 ? O7 Yb2 O5 143.3(6) . 2_645 ? O4 Yb2 O5 73.9(6) 4_665 2_645 ? O15 Yb2 O5 127.6(6) . 2_645 ? O10 Yb2 O5 81.6(6) 4_665 2_645 ? O9 Yb2 O5 128.2(6) 4_665 2_645 ? O7 Yb2 O12 74.7(7) . . ? O4 Yb2 O12 110.4(7) 4_665 . ? O15 Yb2 O12 83.9(7) . . ? O10 Yb2 O12 147.9(6) 4_665 . ? O9 Yb2 O12 149.5(7) 4_665 . ? O5 Yb2 O12 82.1(6) 2_645 . ? O7 Yb2 O6 138.4(6) . 2_645 ? O4 Yb2 O6 127.6(6) 4_665 2_645 ? O15 Yb2 O6 73.3(6) . 2_645 ? O10 Yb2 O6 75.3(6) 4_665 2_645 ? O9 Yb2 O6 124.9(6) 4_665 2_645 ? O5 Yb2 O6 54.3(6) 2_645 2_645 ? O12 Yb2 O6 72.7(6) . 2_645 ? O7 Yb2 C35 103.9(7) . 4_665 ? O4 Yb2 C35 84.2(7) 4_665 4_665 ? O15 Yb2 C35 81.4(7) . 4_665 ? O10 Yb2 C35 28.0(6) 4_665 4_665 ? O9 Yb2 C35 27.0(6) 4_665 4_665 ? O5 Yb2 C35 105.5(7) 2_645 4_665 ? O12 Yb2 C35 165.1(7) . 4_665 ? O6 Yb2 C35 101.1(7) 2_645 4_665 ? O7 Yb2 C23 151.0(7) . 2_645 ? O4 Yb2 C23 100.2(7) 4_665 2_645 ? O15 Yb2 C23 101.0(7) . 2_645 ? O10 Yb2 C23 76.7(7) 4_665 2_645 ? O9 Yb2 C23 131.6(7) 4_665 2_645 ? O5 Yb2 C23 26.6(7) 2_645 2_645 ? O12 Yb2 C23 76.3(7) . 2_645 ? O6 Yb2 C23 27.7(6) 2_645 2_645 ? C35 Yb2 C23 104.6(8) 4_665 2_645 ? O7 Yb2 O11 75.0(6) . . ? O4 Yb2 O11 65.5(6) 4_665 . ? O15 Yb2 O11 126.7(6) . . ? O10 Yb2 O11 145.8(6) 4_665 . ? O9 Yb2 O11 135.6(6) 4_665 . ? O5 Yb2 O11 68.4(6) 2_645 . ? O12 Yb2 O11 45.0(6) . . ? O6 Yb2 O11 98.7(5) 2_645 . ? C35 Yb2 O11 149.6(6) 4_665 . ? C23 Yb2 O11 83.0(7) 2_645 . ? O7 Yb2 C36 73.0(7) . . ? O4 Yb2 C36 89.7(7) 4_665 . ? O15 Yb2 C36 103.5(7) . . ? O10 Yb2 C36 155.6(6) 4_665 . ? O9 Yb2 C36 148.6(7) 4_665 . ? O5 Yb2 C36 75.2(7) 2_645 . ? O12 Yb2 C36 20.7(6) . . ? O6 Yb2 C36 84.9(6) 2_645 . ? C35 Yb2 C36 173.3(8) 4_665 . ? C23 Yb2 C36 79.1(7) 2_645 . ? O11 Yb2 C36 24.3(6) . . ? C2 C1 C6 125(3) . . ? C2 C1 C11 111(2) . . ? C6 C1 C11 123(3) . . ? C1 C2 C3 115(2) . . ? C1 C2 H2 122.5 . . ? C3 C2 H2 122.5 . . ? C4 C3 C2 124(3) . . ? C4 C3 H3 118.1 . . ? C2 C3 H3 118.1 . . ? C3 C4 C5 119(3) . . ? C3 C4 C12 119(2) . . ? C5 C4 C12 121(2) . . ? C6 C5 C10 119(3) . . ? C6 C5 C4 118(2) . . ? C10 C5 C4 123(3) . . ? C5 C6 C7 117(3) . . ? C5 C6 C1 118(3) . . ? C7 C6 C1 125(3) . . ? C8 C7 C6 121(3) . . ? C8 C7 H7 119.3 . . ? C6 C7 H7 119.3 . . ? C9 C8 C7 120(3) . . ? C9 C8 H8 119.9 . . ? C7 C8 H8 119.9 . . ? C10 C9 C8 122(3) . . ? C10 C9 H9 119.2 . . ? C8 C9 H9 119.2 . . ? C9 C10 C5 121(3) . . ? C9 C10 H10 119.7 . . ? C5 C10 H10 119.7 . . ? O2 C11 O1 115(2) . . ? O2 C11 C1 121(2) . . ? O1 C11 C1 123(2) . . ? O2 C11 Yb1 60.1(14) . . ? O1 C11 Yb1 55.4(13) . . ? C1 C11 Yb1 176(2) . . ? O4 C12 O3 121(2) . . ? O4 C12 C4 121(2) . . ? O3 C12 C4 118(2) . . ? O4 C12 Yb1 74.4(14) . 4_566 ? O3 C12 Yb1 47.0(12) . 4_566 ? C4 C12 Yb1 164.0(18) . 4_566 ? C18 C13 C14 122(2) . . ? C18 C13 C23 121(2) . . ? C14 C13 C23 116(2) . . ? C15 C14 C13 116(3) . . ? C15 C14 H14 122.1 . . ? C13 C14 H14 122.1 . . ? C16 C15 C14 124(3) . . ? C16 C15 H15 118.2 . . ? C14 C15 H15 118.2 . . ? C15 C16 C17 120(2) . . ? C15 C16 C24 117(2) . . ? C17 C16 C24 122(2) . . ? C22 C17 C18 118(2) . . ? C22 C17 C16 124(2) . . ? C18 C17 C16 118(2) . . ? C19 C18 C13 121(2) . . ? C19 C18 C17 119(2) . . ? C13 C18 C17 120(2) . . ? C20 C19 C18 121(3) . . ? C20 C19 H19 119.7 . . ? C18 C19 H19 119.7 . . ? C19 C20 C21 123(3) . . ? C19 C20 H20 118.6 . . ? C21 C20 H20 118.6 . . ? C22 C21 C20 116(3) . . ? C22 C21 H21 121.8 . . ? C20 C21 H21 121.8 . . ? C21 C22 C17 123(3) . . ? C21 C22 H22 118.4 . . ? C17 C22 H22 118.4 . . ? O5 C23 O6 123(2) . . ? O5 C23 C13 120(2) . . ? O6 C23 C13 117(2) . . ? O5 C23 Yb2 57.7(13) . 2_655 ? O6 C23 Yb2 65.8(13) . 2_655 ? C13 C23 Yb2 176.9(19) . 2_655 ? O7 C24 O8 125(3) . . ? O7 C24 C16 117(3) . . ? O8 C24 C16 118(3) . . ? C26 C25 C35 117(3) . . ? C26 C25 C30 120(3) . . ? C35 C25 C30 123(2) . . ? C25 C26 C27 123(3) . . ? C25 C26 H26 118.3 . . ? C27 C26 H26 118.3 . . ? C28 C27 C26 118(3) . . ? C28 C27 H27 121.1 . . ? C26 C27 H27 121.1 . . ? C27 C28 C29 125(3) . . ? C27 C28 C36 117(3) . . ? C29 C28 C36 118(2) . . ? C34 C29 C28 126(3) . . ? C34 C29 C30 118(3) . . ? C28 C29 C30 116(2) . . ? C31 C30 C25 126(3) . . ? C31 C30 C29 117(3) . . ? C25 C30 C29 117(2) . . ? C32 C31 C30 123(3) . . ? C32 C31 H31 118.5 . . ? C30 C31 H31 118.5 . . ? C31 C32 C33 119(3) . . ? C31 C32 H32 120.6 . . ? C33 C32 H32 120.6 . . ? C32 C33 C34 124(3) . . ? C32 C33 H33 117.9 . . ? C34 C33 H33 117.9 . . ? C33 C34 C29 119(3) . . ? C33 C34 H34 120.7 . . ? C29 C34 H34 120.7 . . ? O9 C35 O10 118(3) . . ? O9 C35 C25 120(2) . . ? O10 C35 C25 122(2) . . ? O9 C35 Yb2 59.0(15) . 4_566 ? O10 C35 Yb2 59.0(14) . 4_566 ? C25 C35 Yb2 173(2) . 4_566 ? O12 C36 O11 120(3) . . ? O12 C36 C28 122(3) . . ? O11 C36 C28 117(2) . . ? O12 C36 Yb2 43.3(14) . . ? O11 C36 Yb2 77.0(14) . . ? C28 C36 Yb2 166(2) . . ? C38 C37 N1 127(3) . . ? C38 C37 H37 116.5 . . ? N1 C37 H37 116.5 . . ? C37 C38 C39 117(3) . . ? C37 C38 H38 121.6 . . ? C39 C38 H38 121.6 . . ? C40 C39 C38 118(3) . . ? C40 C39 C39 119(4) . 3_655 ? C38 C39 C39 122(4) . 3_655 ? C39 C40 C41 120(3) . . ? C39 C40 H40 120.2 . . ? C41 C40 H40 120.2 . . ? N1 C41 C40 128(3) . . ? N1 C41 H41 115.8 . . ? C40 C41 H41 115.8 . . ? N2 C42 C43 124(3) . . ? N2 C42 H42 117.9 . . ? C43 C42 H42 117.9 . . ? C42 C43 C44 116(3) . . ? C42 C43 H43 122.2 . . ? C44 C43 H43 122.2 . . ? C43 C44 C45 121(3) . . ? C43 C44 C49 120(3) . . ? C45 C44 C49 118(3) . . ? C46 C45 C44 115(3) . . ? C46 C45 H45 122.3 . . ? C44 C45 H45 122.3 . . ? N2 C46 C45 125(3) . . ? N2 C46 H46 117.7 . . ? C45 C46 H46 117.7 . . ? C48 C47 N3 125(4) . . ? C48 C47 H47 117.6 . . ? N3 C47 H47 117.6 . . ? C49 C48 C47 119(4) . . ? C49 C48 H48 120.5 . . ? C47 C48 H48 120.5 . . ? C48 C49 C50 117(3) . . ? C48 C49 C44 124(3) . . ? C50 C49 C44 120(3) . . ? C51 C50 C49 121(3) . . ? C51 C50 H50 119.7 . . ? C49 C50 H50 119.7 . . ? C50 C51 N3 126(3) . . ? C50 C51 H51 116.9 . . ? N3 C51 H51 116.9 . . ? C41 N1 C37 110(2) . . ? C41 N1 Yb1 128(2) . . ? C37 N1 Yb1 122.6(18) . . ? C42 N2 C46 118(3) . . ? C51 N3 C47 112(3) . . ? C11 O1 Yb1 96.9(15) . . ? C11 O2 Yb1 93.1(16) . . ? C12 O3 Yb1 110.5(15) . 4_566 ? C12 O4 Yb2 159.3(18) . 4_566 ? C12 O4 Yb1 81.9(15) . 4_566 ? Yb2 O4 Yb1 110.3(7) 4_566 4_566 ? C23 O5 Yb2 95.7(16) . 2_655 ? C23 O6 Yb2 86.5(15) . 2_655 ? C24 O7 Yb2 138.1(18) . . ? C24 O8 Yb1 153.0(19) . . ? C35 O9 Yb2 94.0(16) . 4_566 ? C35 O10 Yb2 93.0(16) . 4_566 ? C36 O11 Yb1 148.9(17) . . ? C36 O11 Yb2 78.7(15) . . ? Yb1 O11 Yb2 107.3(6) . . ? C36 O12 Yb2 116.0(18) . . ? Yb1 O13 H13A 120.2 . . ? Yb1 O13 H13B 119.8 . . ? H13A O13 H13B 120.0 . . ? Yb1 O14 H14A 120.0 . . ? Yb1 O14 H14B 120.0 . . ? H14A O14 H14B 120.0 . . ? Yb2 O15 H15A 120.0 . . ? Yb2 O15 H15B 120.0 . . ? H15A O15 H15B 120.0 . . ? 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 1(4) . . . . ? C11 C1 C2 C3 174(2) . . . . ? C1 C2 C3 C4 -7(4) . . . . ? C2 C3 C4 C5 10(4) . . . . ? C2 C3 C4 C12 -173(2) . . . . ? C3 C4 C5 C6 -8(4) . . . . ? C12 C4 C5 C6 176(3) . . . . ? C3 C4 C5 C10 170(3) . . . . ? C12 C4 C5 C10 -6(4) . . . . ? C10 C5 C6 C7 3(4) . . . . ? C4 C5 C6 C7 -179(3) . . . . ? C10 C5 C6 C1 -175(3) . . . . ? C4 C5 C6 C1 2(4) . . . . ? C2 C1 C6 C5 1(4) . . . . ? C11 C1 C6 C5 -172(3) . . . . ? C2 C1 C6 C7 -178(3) . . . . ? C11 C1 C6 C7 10(5) . . . . ? C5 C6 C7 C8 0(4) . . . . ? C1 C6 C7 C8 179(3) . . . . ? C6 C7 C8 C9 -3(5) . . . . ? C7 C8 C9 C10 3(5) . . . . ? C8 C9 C10 C5 0(5) . . . . ? C6 C5 C10 C9 -3(4) . . . . ? C4 C5 C10 C9 179(3) . . . . ? C2 C1 C11 O2 -20(4) . . . . ? C6 C1 C11 O2 153(3) . . . . ? C2 C1 C11 O1 162(3) . . . . ? C6 C1 C11 O1 -25(4) . . . . ? C2 C1 C11 Yb1 -128(23) . . . . ? C6 C1 C11 Yb1 45(24) . . . . ? O8 Yb1 C11 O2 -155.0(16) . . . . ? O11 Yb1 C11 O2 -83.4(16) . . . . ? O14 Yb1 C11 O2 132.9(16) . . . . ? O13 Yb1 C11 O2 64.5(16) . . . . ? O1 Yb1 C11 O2 177(3) . . . . ? O3 Yb1 C11 O2 51(3) 4_665 . . . ? N1 Yb1 C11 O2 -7.9(17) . . . . ? O4 Yb1 C11 O2 -73(2) 4_665 . . . ? C12 Yb1 C11 O2 -35(4) 4_665 . . . ? Yb2 Yb1 C11 O2 -94.7(16) . . . . ? O8 Yb1 C11 O1 28.3(17) . . . . ? O11 Yb1 C11 O1 100.0(16) . . . . ? O14 Yb1 C11 O1 -43.8(17) . . . . ? O13 Yb1 C11 O1 -112.1(16) . . . . ? O3 Yb1 C11 O1 -126(2) 4_665 . . . ? O2 Yb1 C11 O1 -177(3) . . . . ? N1 Yb1 C11 O1 175.4(15) . . . . ? O4 Yb1 C11 O1 110.4(16) 4_665 . . . ? C12 Yb1 C11 O1 148(2) 4_665 . . . ? Yb2 Yb1 C11 O1 88.6(15) . . . . ? O8 Yb1 C11 C1 -44(23) . . . . ? O11 Yb1 C11 C1 27(23) . . . . ? O14 Yb1 C11 C1 -117(23) . . . . ? O13 Yb1 C11 C1 175(23) . . . . ? O1 Yb1 C11 C1 -73(23) . . . . ? O3 Yb1 C11 C1 162(22) 4_665 . . . ? O2 Yb1 C11 C1 111(24) . . . . ? N1 Yb1 C11 C1 103(23) . . . . ? O4 Yb1 C11 C1 38(24) 4_665 . . . ? C12 Yb1 C11 C1 76(24) 4_665 . . . ? Yb2 Yb1 C11 C1 16(23) . . . . ? C3 C4 C12 O4 136(3) . . . . ? C5 C4 C12 O4 -47(4) . . . . ? C3 C4 C12 O3 -36(3) . . . . ? C5 C4 C12 O3 141(3) . . . . ? C3 C4 C12 Yb1 -22(7) . . . 4_566 ? C5 C4 C12 Yb1 155(5) . . . 4_566 ? C18 C13 C14 C15 -5(4) . . . . ? C23 C13 C14 C15 -177(2) . . . . ? C13 C14 C15 C16 7(4) . . . . ? C14 C15 C16 C17 -8(4) . . . . ? C14 C15 C16 C24 178(3) . . . . ? C15 C16 C17 C22 -175(3) . . . . ? C24 C16 C17 C22 -2(4) . . . . ? C15 C16 C17 C18 6(4) . . . . ? C24 C16 C17 C18 179(2) . . . . ? C14 C13 C18 C19 176(3) . . . . ? C23 C13 C18 C19 -12(4) . . . . ? C14 C13 C18 C17 3(4) . . . . ? C23 C13 C18 C17 174(2) . . . . ? C22 C17 C18 C19 4(4) . . . . ? C16 C17 C18 C19 -177(2) . . . . ? C22 C17 C18 C13 178(2) . . . . ? C16 C17 C18 C13 -3(4) . . . . ? C13 C18 C19 C20 -176(3) . . . . ? C17 C18 C19 C20 -3(4) . . . . ? C18 C19 C20 C21 3(5) . . . . ? C19 C20 C21 C22 -4(5) . . . . ? C20 C21 C22 C17 5(5) . . . . ? C18 C17 C22 C21 -5(4) . . . . ? C16 C17 C22 C21 176(3) . . . . ? C18 C13 C23 O5 -64(4) . . . . ? C14 C13 C23 O5 108(3) . . . . ? C18 C13 C23 O6 116(3) . . . . ? C14 C13 C23 O6 -72(3) . . . . ? C18 C13 C23 Yb2 -90(36) . . . 2_655 ? C14 C13 C23 Yb2 82(36) . . . 2_655 ? C15 C16 C24 O7 -141(3) . . . . ? C17 C16 C24 O7 45(4) . . . . ? C15 C16 C24 O8 36(4) . . . . ? C17 C16 C24 O8 -137(3) . . . . ? C35 C25 C26 C27 179(3) . . . . ? C30 C25 C26 C27 -2(4) . . . . ? C25 C26 C27 C28 3(5) . . . . ? C26 C27 C28 C29 -3(4) . . . . ? C26 C27 C28 C36 174(3) . . . . ? C27 C28 C29 C34 -172(3) . . . . ? C36 C28 C29 C34 11(4) . . . . ? C27 C28 C29 C30 1(4) . . . . ? C36 C28 C29 C30 -176(2) . . . . ? C26 C25 C30 C31 -179(3) . . . . ? C35 C25 C30 C31 0(4) . . . . ? C26 C25 C30 C29 0(4) . . . . ? C35 C25 C30 C29 179(2) . . . . ? C34 C29 C30 C31 -7(4) . . . . ? C28 C29 C30 C31 180(2) . . . . ? C34 C29 C30 C25 174(3) . . . . ? C28 C29 C30 C25 0(4) . . . . ? C25 C30 C31 C32 -175(3) . . . . ? C29 C30 C31 C32 5(4) . . . . ? C30 C31 C32 C33 -3(5) . . . . ? C31 C32 C33 C34 3(5) . . . . ? C32 C33 C34 C29 -4(5) . . . . ? C28 C29 C34 C33 179(3) . . . . ? C30 C29 C34 C33 6(4) . . . . ? C26 C25 C35 O9 13(4) . . . . ? C30 C25 C35 O9 -166(2) . . . . ? C26 C25 C35 O10 -161(3) . . . . ? C30 C25 C35 O10 19(4) . . . . ? C26 C25 C35 Yb2 -66(16) . . . 4_566 ? C30 C25 C35 Yb2 115(16) . . . 4_566 ? C27 C28 C36 O12 -132(3) . . . . ? C29 C28 C36 O12 45(4) . . . . ? C27 C28 C36 O11 45(4) . . . . ? C29 C28 C36 O11 -137(3) . . . . ? C27 C28 C36 Yb2 -134(6) . . . . ? C29 C28 C36 Yb2 44(8) . . . . ? O7 Yb2 C36 O12 -92(2) . . . . ? O4 Yb2 C36 O12 -179(2) 4_665 . . . ? O15 Yb2 C36 O12 -19(2) . . . . ? O10 Yb2 C36 O12 88(3) 4_665 . . . ? O9 Yb2 C36 O12 -110(2) 4_665 . . . ? O5 Yb2 C36 O12 107(2) 2_645 . . . ? O6 Yb2 C36 O12 53(2) 2_645 . . . ? C35 Yb2 C36 O12 -155(5) 4_665 . . . ? C23 Yb2 C36 O12 80(2) 2_645 . . . ? O11 Yb2 C36 O12 177(3) . . . . ? O7 Yb2 C36 O11 91.2(15) . . . . ? O4 Yb2 C36 O11 3.3(14) 4_665 . . . ? O15 Yb2 C36 O11 164.1(13) . . . . ? O10 Yb2 C36 O11 -89(2) 4_665 . . . ? O9 Yb2 C36 O11 72.7(19) 4_665 . . . ? O5 Yb2 C36 O11 -70.1(14) 2_645 . . . ? O12 Yb2 C36 O11 -177(3) . . . . ? O6 Yb2 C36 O11 -124.5(14) 2_645 . . . ? C35 Yb2 C36 O11 27(7) 4_665 . . . ? C23 Yb2 C36 O11 -97.1(15) 2_645 . . . ? O7 Yb2 C36 C28 -90(7) . . . . ? O4 Yb2 C36 C28 -178(7) 4_665 . . . ? O15 Yb2 C36 C28 -17(7) . . . . ? O10 Yb2 C36 C28 90(7) 4_665 . . . ? O9 Yb2 C36 C28 -108(7) 4_665 . . . ? O5 Yb2 C36 C28 109(7) 2_645 . . . ? O12 Yb2 C36 C28 2(6) . . . . ? O6 Yb2 C36 C28 55(7) 2_645 . . . ? C35 Yb2 C36 C28 -153(7) 4_665 . . . ? C23 Yb2 C36 C28 82(7) 2_645 . . . ? O11 Yb2 C36 C28 179(100) . . . . ? N1 C37 C38 C39 1(5) . . . . ? C37 C38 C39 C40 0(5) . . . . ? C37 C38 C39 C39 -174(4) . . . 3_655 ? C38 C39 C40 C41 2(5) . . . . ? C39 C39 C40 C41 176(3) 3_655 . . . ? C39 C40 C41 N1 -6(6) . . . . ? N2 C42 C43 C44 -1(5) . . . . ? C42 C43 C44 C45 0(5) . . . . ? C42 C43 C44 C49 -178(3) . . . . ? C43 C44 C45 C46 -3(5) . . . . ? C49 C44 C45 C46 175(3) . . . . ? C44 C45 C46 N2 8(5) . . . . ? N3 C47 C48 C49 4(6) . . . . ? C47 C48 C49 C50 -1(5) . . . . ? C47 C48 C49 C44 175(4) . . . . ? C43 C44 C49 C48 -145(3) . . . . ? C45 C44 C49 C48 37(5) . . . . ? C43 C44 C49 C50 30(5) . . . . ? C45 C44 C49 C50 -148(3) . . . . ? C48 C49 C50 C51 -1(5) . . . . ? C44 C49 C50 C51 -177(3) . . . . ? C49 C50 C51 N3 1(6) . . . . ? C40 C41 N1 C37 6(5) . . . . ? C40 C41 N1 Yb1 -175(3) . . . . ? C38 C37 N1 C41 -4(5) . . . . ? C38 C37 N1 Yb1 177(3) . . . . ? O8 Yb1 N1 C41 52(3) . . . . ? O11 Yb1 N1 C41 5(3) . . . . ? O14 Yb1 N1 C41 167(2) . . . . ? O13 Yb1 N1 C41 -145(3) . . . . ? O1 Yb1 N1 C41 -69(3) . . . . ? O3 Yb1 N1 C41 124(3) 4_665 . . . ? O2 Yb1 N1 C41 -76(3) . . . . ? C11 Yb1 N1 C41 -72(3) . . . . ? O4 Yb1 N1 C41 75(3) 4_665 . . . ? C12 Yb1 N1 C41 101(3) 4_665 . . . ? Yb2 Yb1 N1 C41 48(3) . . . . ? O8 Yb1 N1 C37 -129(2) . . . . ? O11 Yb1 N1 C37 -175(2) . . . . ? O14 Yb1 N1 C37 -14(3) . . . . ? O13 Yb1 N1 C37 34(2) . . . . ? O1 Yb1 N1 C37 110(2) . . . . ? O3 Yb1 N1 C37 -56(2) 4_665 . . . ? O2 Yb1 N1 C37 103(2) . . . . ? C11 Yb1 N1 C37 107(2) . . . . ? O4 Yb1 N1 C37 -106(2) 4_665 . . . ? C12 Yb1 N1 C37 -80(2) 4_665 . . . ? Yb2 Yb1 N1 C37 -133(2) . . . . ? C43 C42 N2 C46 6(5) . . . . ? C45 C46 N2 C42 -10(5) . . . . ? C50 C51 N3 C47 2(5) . . . . ? C48 C47 N3 C51 -4(6) . . . . ? O2 C11 O1 Yb1 -3(3) . . . . ? C1 C11 O1 Yb1 175(2) . . . . ? O8 Yb1 O1 C11 -151.9(17) . . . . ? O11 Yb1 O1 C11 -76.6(16) . . . . ? O14 Yb1 O1 C11 137.6(16) . . . . ? O13 Yb1 O1 C11 64.1(16) . . . . ? O3 Yb1 O1 C11 137.2(17) 4_665 . . . ? O2 Yb1 O1 C11 1.8(15) . . . . ? N1 Yb1 O1 C11 -5.7(19) . . . . ? O4 Yb1 O1 C11 -112.5(17) 4_665 . . . ? C12 Yb1 O1 C11 -153(2) 4_665 . . . ? Yb2 Yb1 O1 C11 -106.7(15) . . . . ? O1 C11 O2 Yb1 3(3) . . . . ? C1 C11 O2 Yb1 -175(2) . . . . ? O8 Yb1 O2 C11 31.1(19) . . . . ? O11 Yb1 O2 C11 91.4(17) . . . . ? O14 Yb1 O2 C11 -56.1(18) . . . . ? O13 Yb1 O2 C11 -106.6(17) . . . . ? O1 Yb1 O2 C11 -1.9(16) . . . . ? O3 Yb1 O2 C11 -157.9(15) 4_665 . . . ? N1 Yb1 O2 C11 171.8(18) . . . . ? O4 Yb1 O2 C11 134.5(15) 4_665 . . . ? C12 Yb1 O2 C11 166.9(15) 4_665 . . . ? Yb2 Yb1 O2 C11 101.1(16) . . . . ? O4 C12 O3 Yb1 3(3) . . . 4_566 ? C4 C12 O3 Yb1 174.9(16) . . . 4_566 ? O3 C12 O4 Yb2 125(4) . . . 4_566 ? C4 C12 O4 Yb2 -46(6) . . . 4_566 ? Yb1 C12 O4 Yb2 128(5) 4_566 . . 4_566 ? O3 C12 O4 Yb1 -2(2) . . . 4_566 ? C4 C12 O4 Yb1 -174(2) . . . 4_566 ? O6 C23 O5 Yb2 2(3) . . . 2_655 ? C13 C23 O5 Yb2 -178(2) . . . 2_655 ? O5 C23 O6 Yb2 -2(3) . . . 2_655 ? C13 C23 O6 Yb2 179(2) . . . 2_655 ? O8 C24 O7 Yb2 -6(5) . . . . ? C16 C24 O7 Yb2 170.7(17) . . . . ? O4 Yb2 O7 C24 37(3) 4_665 . . . ? O15 Yb2 O7 C24 -162(3) . . . . ? O10 Yb2 O7 C24 127(3) 4_665 . . . ? O9 Yb2 O7 C24 117(3) 4_665 . . . ? O5 Yb2 O7 C24 -22(3) 2_645 . . . ? O12 Yb2 O7 C24 -75(3) . . . . ? O6 Yb2 O7 C24 -114(3) 2_645 . . . ? C35 Yb2 O7 C24 120(3) 4_665 . . . ? C23 Yb2 O7 C24 -70(3) 2_645 . . . ? O11 Yb2 O7 C24 -28(3) . . . . ? C36 Yb2 O7 C24 -54(3) . . . . ? O7 C24 O8 Yb1 11(6) . . . . ? C16 C24 O8 Yb1 -166(3) . . . . ? O11 Yb1 O8 C24 36(4) . . . . ? O14 Yb1 O8 C24 -148(4) . . . . ? O13 Yb1 O8 C24 -165(4) . . . . ? O1 Yb1 O8 C24 124(4) . . . . ? O3 Yb1 O8 C24 -77(4) 4_665 . . . ? O2 Yb1 O8 C24 97(4) . . . . ? N1 Yb1 O8 C24 -12(5) . . . . ? C11 Yb1 O8 C24 111(4) . . . . ? O4 Yb1 O8 C24 -34(4) 4_665 . . . ? C12 Yb1 O8 C24 -56(4) 4_665 . . . ? Yb2 Yb1 O8 C24 -7(4) . . . . ? O10 C35 O9 Yb2 2(3) . . . 4_566 ? C25 C35 O9 Yb2 -172(2) . . . 4_566 ? O9 C35 O10 Yb2 -2(3) . . . 4_566 ? C25 C35 O10 Yb2 172(2) . . . 4_566 ? O12 C36 O11 Yb1 -107(3) . . . . ? C28 C36 O11 Yb1 76(4) . . . . ? Yb2 C36 O11 Yb1 -105(3) . . . . ? O12 C36 O11 Yb2 -2(2) . . . . ? C28 C36 O11 Yb2 -180(2) . . . . ? O8 Yb1 O11 C36 38(3) . . . . ? O14 Yb1 O11 C36 32(4) . . . . ? O13 Yb1 O11 C36 -122(3) . . . . ? O1 Yb1 O11 C36 -41(3) . . . . ? O3 Yb1 O11 C36 125(3) 4_665 . . . ? O2 Yb1 O11 C36 -96(3) . . . . ? N1 Yb1 O11 C36 -170(3) . . . . ? C11 Yb1 O11 C36 -69(3) . . . . ? O4 Yb1 O11 C36 118(3) 4_665 . . . ? C12 Yb1 O11 C36 122(3) 4_665 . . . ? Yb2 Yb1 O11 C36 97(3) . . . . ? O8 Yb1 O11 Yb2 -58.5(7) . . . . ? O14 Yb1 O11 Yb2 -64.7(12) . . . . ? O13 Yb1 O11 Yb2 141.2(8) . . . . ? O1 Yb1 O11 Yb2 -138.2(7) . . . . ? O3 Yb1 O11 Yb2 28.6(8) 4_665 . . . ? O2 Yb1 O11 Yb2 167.3(7) . . . . ? N1 Yb1 O11 Yb2 92.8(7) . . . . ? C11 Yb1 O11 Yb2 -165.5(8) . . . . ? O4 Yb1 O11 Yb2 20.8(5) 4_665 . . . ? C12 Yb1 O11 Yb2 25.4(6) 4_665 . . . ? O7 Yb2 O11 C36 -81.8(15) . . . . ? O4 Yb2 O11 C36 -176.3(16) 4_665 . . . ? O15 Yb2 O11 C36 -19.4(16) . . . . ? O10 Yb2 O11 C36 132.7(15) 4_665 . . . ? O9 Yb2 O11 C36 -134.7(15) 4_665 . . . ? O5 Yb2 O11 C36 102.1(15) 2_645 . . . ? O12 Yb2 O11 C36 1.4(15) . . . . ? O6 Yb2 O11 C36 56.1(15) 2_645 . . . ? C35 Yb2 O11 C36 -173.9(16) 4_665 . . . ? C23 Yb2 O11 C36 79.1(15) 2_645 . . . ? O7 Yb2 O11 Yb1 66.7(7) . . . . ? O4 Yb2 O11 Yb1 -27.8(6) 4_665 . . . ? O15 Yb2 O11 Yb1 129.1(7) . . . . ? O10 Yb2 O11 Yb1 -78.8(11) 4_665 . . . ? O9 Yb2 O11 Yb1 13.7(11) 4_665 . . . ? O5 Yb2 O11 Yb1 -109.4(8) 2_645 . . . ? O12 Yb2 O11 Yb1 149.9(11) . . . . ? O6 Yb2 O11 Yb1 -155.4(6) 2_645 . . . ? C35 Yb2 O11 Yb1 -25.4(15) 4_665 . . . ? C23 Yb2 O11 Yb1 -132.4(8) 2_645 . . . ? C36 Yb2 O11 Yb1 148.5(17) . . . . ? O11 C36 O12 Yb2 3(3) . . . . ? C28 C36 O12 Yb2 -179.4(18) . . . . ? O7 Yb2 O12 C36 82(2) . . . . ? O4 Yb2 O12 C36 1(2) 4_665 . . . ? O15 Yb2 O12 C36 162(2) . . . . ? O10 Yb2 O12 C36 -129(2) 4_665 . . . ? O9 Yb2 O12 C36 105(2) 4_665 . . . ? O5 Yb2 O12 C36 -69(2) 2_645 . . . ? O6 Yb2 O12 C36 -124(2) 2_645 . . . ? C35 Yb2 O12 C36 169(3) 4_665 . . . ? C23 Yb2 O12 C36 -95(2) 2_645 . . . ? O11 Yb2 O12 C36 -1.6(18) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.607 _refine_diff_density_min -2.089 _refine_diff_density_rms 0.405