# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full J.Mater.Chem. _journal_coden_cambridge 1145 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Zhongmin Su' _publ_contact_author_email 'zmsu@nenu.edu.cn, zmsu@hotmail.com' _publ_author_name 'Zhongmin Su' data_ifmc-21 _database_code_depnum_ccdc_archive 'CCDC 879886' #TrackingRef 'IFMC-21-25.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C66 H59 Br4 Eu N10 O11 Zn2' _chemical_formula_sum 'C66 H59 Br4 Eu N10 O11 Zn2' _chemical_formula_weight 1770.57 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' Zn Zn 0.2839 1.4301 '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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/n _symmetry_space_group_name_Hall -P2yn 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 15.6650(10) _cell_length_b 13.5120(8) _cell_length_c 33.082(2) _cell_angle_alpha 90.00 _cell_angle_beta 99.9330(10) _cell_angle_gamma 90.00 _cell_volume 6897.4(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.705 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3504 _exptl_absorpt_coefficient_mu 3.971 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4491 _exptl_absorpt_correction_T_max 0.5351 _exptl_absorpt_process_details 'SADABS(Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX CCD area-detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34093 _diffrn_reflns_av_R_equivalents 0.0556 _diffrn_reflns_av_sigmaI/netI 0.0708 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_theta_min 1.25 _diffrn_reflns_theta_max 25.08 _reflns_number_total 12212 _reflns_number_gt 7353 _reflns_threshold_expression >2\s(I) _computing_data_collection 'SMART (Bruker, 1997)' _computing_cell_refinement 'SMART (Bruker, 1997)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97(Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-PLUS (Sheldrick, 1990)' _computing_publication_material SHELXL-97 _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^ > 2\s(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^)+(0.0926P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12212 _refine_ls_number_parameters 842 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1012 _refine_ls_R_factor_gt 0.0545 _refine_ls_wR_factor_ref 0.1744 _refine_ls_wR_factor_gt 0.1513 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.044 _refine_ls_shift/su_max 0.038 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.9267(4) 0.2763(6) 0.6399(2) 0.0376(18) Uani 1 1 d . . . C2 C 0.8728(5) 0.3109(6) 0.5765(2) 0.048(2) Uani 1 1 d . . . C3 C 0.8813(5) 0.2093(6) 0.5798(3) 0.048(2) Uani 1 1 d . . . C4 C 0.8560(6) 0.1475(7) 0.5471(3) 0.065(3) Uani 1 1 d . . . H4 H 0.8606 0.0791 0.5498 0.078 Uiso 1 1 calc R . . C5 C 0.8234(6) 0.1911(9) 0.5100(3) 0.083(3) Uani 1 1 d . . . H5 H 0.8052 0.1509 0.4873 0.100 Uiso 1 1 calc R . . C6 C 0.8169(7) 0.2922(9) 0.5053(3) 0.083(3) Uani 1 1 d . . . H6 H 0.7970 0.3193 0.4796 0.099 Uiso 1 1 calc R . . C7 C 0.8404(7) 0.3550(7) 0.5396(3) 0.075(3) Uani 1 1 d . . . H7 H 0.8342 0.4233 0.5373 0.090 Uiso 1 1 calc R . . C8 C 0.9524(5) 0.0931(6) 0.6352(3) 0.048(2) Uani 1 1 d . . . H8A H 0.9108 0.0412 0.6260 0.058 Uiso 1 1 calc R . . H8B H 0.9639 0.0925 0.6650 0.058 Uiso 1 1 calc R . . C9 C 1.0357(5) 0.0739(6) 0.6190(2) 0.0416(18) Uani 1 1 d . . . C10 C 1.0516(6) -0.0160(6) 0.6024(3) 0.057(2) Uani 1 1 d . . . H10 H 1.0093 -0.0650 0.5997 0.068 Uiso 1 1 calc R . . C11 C 1.1299(6) -0.0348(7) 0.5898(2) 0.053(2) Uani 1 1 d . . . H11 H 1.1398 -0.0969 0.5794 0.064 Uiso 1 1 calc R . . C12 C 1.1932(5) 0.0365(6) 0.5922(2) 0.0418(19) Uani 1 1 d . . . C13 C 1.1770(5) 0.1294(7) 0.6075(3) 0.055(2) Uani 1 1 d . . . H13 H 1.2182 0.1794 0.6087 0.067 Uiso 1 1 calc R . . C14 C 1.0987(5) 0.1469(6) 0.6210(3) 0.051(2) Uani 1 1 d . . . H14 H 1.0886 0.2087 0.6316 0.062 Uiso 1 1 calc R . . C15 C 1.2772(6) 0.0172(7) 0.5791(2) 0.053(2) Uani 1 1 d . . . C16 C 1.1089(4) 0.4379(5) 0.6818(2) 0.0360(17) Uani 1 1 d . . . C17 C 1.1352(5) 0.4659(6) 0.6209(2) 0.046(2) Uani 1 1 d . . . C18 C 1.2154(5) 0.4518(6) 0.6462(2) 0.049(2) Uani 1 1 d . . . C19 C 1.2914(6) 0.4546(8) 0.6309(3) 0.068(3) Uani 1 1 d . . . H19 H 1.3447 0.4449 0.6477 0.082 Uiso 1 1 calc R . . C20 C 1.2854(7) 0.4722(10) 0.5899(3) 0.095(4) Uani 1 1 d . . . H20 H 1.3363 0.4761 0.5790 0.114 Uiso 1 1 calc R . . C21 C 1.2064(7) 0.4845(8) 0.5636(3) 0.083(3) Uani 1 1 d . . . H21 H 1.2051 0.4937 0.5356 0.099 Uiso 1 1 calc R . . C22 C 1.1301(6) 0.4830(7) 0.5793(3) 0.066(3) Uani 1 1 d . . . H22 H 1.0769 0.4932 0.5623 0.079 Uiso 1 1 calc R . . C23 C 1.2606(5) 0.4005(6) 0.7201(2) 0.047(2) Uani 1 1 d . . . H23A H 1.2342 0.4010 0.7445 0.057 Uiso 1 1 calc R . . H23B H 1.3078 0.4479 0.7240 0.057 Uiso 1 1 calc R . . C24 C 1.2957(5) 0.2987(6) 0.7142(2) 0.045(2) Uani 1 1 d . . . C25 C 1.2439(5) 0.2176(7) 0.7153(3) 0.056(2) Uani 1 1 d . . . H25 H 1.1881 0.2256 0.7209 0.067 Uiso 1 1 calc R . . C26 C 1.2728(5) 0.1253(7) 0.7082(3) 0.057(2) Uani 1 1 d . . . H26 H 1.2373 0.0708 0.7098 0.068 Uiso 1 1 calc R . . C27 C 1.3552(5) 0.1117(6) 0.6985(2) 0.046(2) Uani 1 1 d . . . C28 C 1.4091(5) 0.1923(7) 0.6995(2) 0.055(2) Uani 1 1 d . . . H28 H 1.4655 0.1840 0.6948 0.066 Uiso 1 1 calc R . . C29 C 1.3799(5) 0.2860(7) 0.7074(2) 0.050(2) Uani 1 1 d . . . H29 H 1.4168 0.3402 0.7082 0.060 Uiso 1 1 calc R . . C30 C 1.3861(6) 0.0141(7) 0.6867(2) 0.053(2) Uani 1 1 d . . . C31 C 0.7753(5) 0.5582(5) 0.5979(2) 0.0397(18) Uani 1 1 d . . . C32 C 0.8587(5) 0.6309(6) 0.5615(2) 0.0446(19) Uani 1 1 d . . . C33 C 0.7722(5) 0.6506(6) 0.5424(2) 0.046(2) Uani 1 1 d . . . C34 C 0.7540(7) 0.7090(7) 0.5078(3) 0.065(3) Uani 1 1 d . . . H34 H 0.6971 0.7224 0.4957 0.078 Uiso 1 1 calc R . . C35 C 0.8207(8) 0.7460(8) 0.4923(3) 0.081(3) Uani 1 1 d . . . H35 H 0.8092 0.7843 0.4686 0.098 Uiso 1 1 calc R . . C36 C 0.9090(8) 0.7290(8) 0.5107(3) 0.088(3) Uani 1 1 d . . . H36 H 0.9536 0.7571 0.4993 0.105 Uiso 1 1 calc R . . C37 C 0.9281(6) 0.6701(7) 0.5458(3) 0.064(3) Uani 1 1 d . . . H37 H 0.9850 0.6577 0.5581 0.077 Uiso 1 1 calc R . . C38 C 0.6265(5) 0.5987(6) 0.5585(3) 0.052(2) Uani 1 1 d . . . H38A H 0.6039 0.6458 0.5373 0.063 Uiso 1 1 calc R . . H38B H 0.6042 0.6160 0.5832 0.063 Uiso 1 1 calc R . . C39 C 0.5968(5) 0.4957(6) 0.5450(2) 0.046(2) Uani 1 1 d . . . C40 C 0.5437(5) 0.4444(7) 0.5663(3) 0.055(2) Uani 1 1 d . . . H40 H 0.5252 0.4729 0.5889 0.066 Uiso 1 1 calc R . . C41 C 0.5172(5) 0.3480(7) 0.5537(3) 0.055(2) Uani 1 1 d . . . H41 H 0.4813 0.3129 0.5682 0.066 Uiso 1 1 calc R . . C42 C 1.5442(5) 0.3042(6) 0.5198(2) 0.0440(19) Uani 1 1 d . . . C43 C 1.5952(5) 0.3604(7) 0.4983(3) 0.056(2) Uani 1 1 d . . . H43 H 1.6122 0.3343 0.4749 0.067 Uiso 1 1 calc R . . C44 C 0.6210(5) 0.4548(7) 0.5111(3) 0.056(2) Uani 1 1 d . . . H44 H 0.6556 0.4910 0.4964 0.067 Uiso 1 1 calc R . . C45 C 1.5184(5) 0.2007(7) 0.5070(2) 0.049(2) Uani 1 1 d . . . C46 C 0.8901(5) 0.6602(6) 0.6883(2) 0.0370(17) Uani 1 1 d . . . C47 C 1.0192(5) 0.7026(6) 0.6827(2) 0.0408(18) Uani 1 1 d . . . C48 C 0.9793(5) 0.7858(6) 0.6942(2) 0.044(2) Uani 1 1 d . . . C49 C 1.0217(7) 0.8786(6) 0.6994(2) 0.060(3) Uani 1 1 d . . . H49 H 0.9945 0.9347 0.7074 0.072 Uiso 1 1 calc R . . C50 C 1.1035(7) 0.8810(8) 0.6922(3) 0.068(3) Uani 1 1 d . . . H50 H 1.1339 0.9403 0.6961 0.082 Uiso 1 1 calc R . . C51 C 1.1448(6) 0.7989(8) 0.6791(3) 0.069(3) Uani 1 1 d . . . H51 H 1.2002 0.8059 0.6730 0.083 Uiso 1 1 calc R . . C52 C 1.1050(5) 0.7062(7) 0.6748(2) 0.052(2) Uani 1 1 d . . . H52 H 1.1331 0.6504 0.6672 0.063 Uiso 1 1 calc R . . C53 C 0.8260(5) 0.8245(6) 0.7013(2) 0.047(2) Uani 1 1 d . . . H53A H 0.8476 0.8782 0.7198 0.057 Uiso 1 1 calc R . . H53B H 0.7817 0.7899 0.7130 0.057 Uiso 1 1 calc R . . C54 C 0.7850(5) 0.8680(5) 0.6595(2) 0.0391(18) Uani 1 1 d . . . C55 C 0.7163(5) 0.9333(6) 0.6568(2) 0.047(2) Uani 1 1 d . . . H55 H 0.6971 0.9533 0.6806 0.057 Uiso 1 1 calc R . . C56 C 0.6765(5) 0.9686(6) 0.6200(2) 0.049(2) Uani 1 1 d . . . H56 H 0.6300 1.0119 0.6190 0.058 Uiso 1 1 calc R . . C57 C 1.2967(4) 0.0581(5) 0.4157(2) 0.0356(17) Uani 1 1 d . . . C58 C 1.2258(4) 0.1170(6) 0.4134(2) 0.0405(19) Uani 1 1 d . . . H58 H 1.2043 0.1316 0.4372 0.049 Uiso 1 1 calc R . . C59 C 0.8148(5) 0.8445(6) 0.6234(2) 0.0443(19) Uani 1 1 d . . . H59 H 0.8623 0.8028 0.6241 0.053 Uiso 1 1 calc R . . C60 C 1.3442(5) 0.0276(5) 0.4575(2) 0.0381(18) Uani 1 1 d . . . C61 C 0.9653(4) 0.2887(5) 0.6845(2) 0.0366(17) Uani 1 1 d . . . H61A H 0.9309 0.2515 0.7009 0.044 Uiso 1 1 calc R . . H61B H 1.0234 0.2612 0.6893 0.044 Uiso 1 1 calc R . . C62 C 1.0591(4) 0.4237(6) 0.7161(2) 0.0391(18) Uani 1 1 d . . . H62A H 1.0866 0.3734 0.7349 0.047 Uiso 1 1 calc R . . H62B H 1.0574 0.4850 0.7312 0.047 Uiso 1 1 calc R . . C63 C 0.7455(4) 0.4958(6) 0.6310(2) 0.0421(18) Uani 1 1 d . . . H63A H 0.6904 0.5196 0.6366 0.051 Uiso 1 1 calc R . . H63B H 0.7390 0.4272 0.6224 0.051 Uiso 1 1 calc R . . C64 C 0.8080(5) 0.6032(6) 0.6869(2) 0.0422(19) Uani 1 1 d . . . H64A H 0.7965 0.5947 0.7146 0.051 Uiso 1 1 calc R . . H64B H 0.7603 0.6402 0.6714 0.051 Uiso 1 1 calc R . . C65 C 0.9045(4) 0.4148(6) 0.7240(2) 0.0426(19) Uani 1 1 d . . . H65A H 0.9196 0.4763 0.7386 0.051 Uiso 1 1 calc R . . H65B H 0.9041 0.3625 0.7440 0.051 Uiso 1 1 calc R . . C66 C 0.8153(4) 0.4239(6) 0.6976(2) 0.0412(19) Uani 1 1 d . . . H66A H 0.8005 0.3623 0.6830 0.049 Uiso 1 1 calc R . . H66B H 0.7726 0.4361 0.7150 0.049 Uiso 1 1 calc R . . N1 N 0.9021(4) 0.3525(5) 0.61535(18) 0.0420(15) Uani 1 1 d . . . N2 N 0.9160(4) 0.1897(5) 0.6206(2) 0.0415(15) Uani 1 1 d . . . N3 N 1.0704(4) 0.4604(5) 0.64455(18) 0.0399(15) Uani 1 1 d . . . N4 N 1.1961(4) 0.4302(5) 0.68469(18) 0.0453(16) Uani 1 1 d . . . N5 N 0.8581(4) 0.5708(4) 0.59598(17) 0.0361(14) Uani 1 1 d . . . N6 N 0.7212(4) 0.6040(4) 0.56671(18) 0.0405(15) Uani 1 1 d . . . N7 N 0.9617(4) 0.6235(4) 0.67886(18) 0.0376(15) Uani 1 1 d . . . N8 N 0.8959(4) 0.7572(5) 0.69844(17) 0.0405(15) Uani 1 1 d . . . N9 N 0.9692(4) 0.3922(5) 0.69770(16) 0.0361(14) Uani 1 1 d . . . N10 N 0.8134(4) 0.5055(4) 0.66784(18) 0.0362(14) Uani 1 1 d . . . Zn1 Zn 0.93855(5) 0.49283(6) 0.64148(2) 0.0355(2) Uani 1 1 d . . . Zn2 Zn 0.56187(6) 0.59201(8) 0.71294(3) 0.0538(3) Uani 1 1 d . . . Eu1 Eu 1.42727(2) 0.00055(3) 0.542874(11) 0.04320(14) Uani 1 1 d . . . Br1 Br 0.57017(7) 0.42741(8) 0.68767(3) 0.0737(3) Uani 1 1 d . . . Br2 Br 0.67716(7) 0.61794(9) 0.77036(3) 0.0774(3) Uani 1 1 d . . . Br3 Br 0.42550(7) 0.61870(9) 0.73475(4) 0.0855(4) Uani 1 1 d . . . Br4 Br 0.57803(7) 0.70919(9) 0.66003(4) 0.0881(4) Uani 1 1 d . . . O1 O 1.3290(4) 0.0903(5) 0.5784(2) 0.078(2) Uani 1 1 d . . . O2 O 1.2957(4) -0.0670(5) 0.56790(17) 0.0576(15) Uani 1 1 d . . . O1W O 1.4782(4) -0.0980(5) 0.60504(17) 0.0668(17) Uani 1 1 d . . . O3 O 1.3268(4) -0.0561(5) 0.68563(19) 0.0706(18) Uani 1 1 d . . . H3 H 1.3466 -0.1088 0.6792 0.106 Uiso 1 1 calc R . . O2W O 1.4949(6) 0.1118(7) 0.6058(3) 0.127(3) Uani 1 1 d . . . O4 O 1.4571(4) -0.0012(5) 0.6778(2) 0.0737(19) Uani 1 1 d . . . O3W O 1.3526(7) 0.7782(8) 0.6474(3) 0.157(4) Uiso 1 1 d . . . O5 O 1.4600(3) 0.1621(4) 0.52381(17) 0.0547(15) Uani 1 1 d . . . O6 O 1.4429(4) -0.1624(4) 0.51966(17) 0.0590(15) Uani 1 1 d . . . O7 O 1.3072(3) 0.0310(4) 0.48758(15) 0.0485(14) Uani 1 1 d . . . O8 O 1.5773(3) -0.0024(4) 0.53889(16) 0.0506(14) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.032(4) 0.037(5) 0.045(5) -0.004(4) 0.010(3) 0.002(3) C2 0.050(5) 0.047(5) 0.042(5) -0.005(4) -0.009(4) 0.004(4) C3 0.037(4) 0.047(5) 0.060(6) -0.015(4) 0.010(4) -0.004(4) C4 0.067(6) 0.053(6) 0.074(7) -0.015(5) 0.009(5) 0.002(5) C5 0.075(7) 0.087(9) 0.078(8) -0.038(7) -0.012(6) 0.003(7) C6 0.088(8) 0.078(8) 0.071(7) -0.009(6) -0.017(6) 0.024(7) C7 0.105(8) 0.058(6) 0.049(6) -0.011(5) -0.024(5) 0.017(6) C8 0.051(5) 0.035(5) 0.064(5) 0.001(4) 0.025(4) 0.000(4) C9 0.050(5) 0.039(5) 0.038(4) 0.000(4) 0.013(4) 0.003(4) C10 0.063(6) 0.045(6) 0.067(6) -0.001(4) 0.025(5) -0.004(5) C11 0.065(6) 0.043(5) 0.055(5) -0.006(4) 0.018(5) 0.004(5) C12 0.042(4) 0.053(5) 0.031(4) -0.007(4) 0.011(3) 0.007(4) C13 0.047(5) 0.064(6) 0.059(5) -0.011(5) 0.018(4) -0.015(5) C14 0.044(5) 0.048(5) 0.065(6) -0.013(4) 0.017(4) 0.003(4) C15 0.055(5) 0.074(7) 0.029(4) -0.007(4) 0.007(4) 0.004(5) C16 0.035(4) 0.043(5) 0.030(4) -0.003(3) 0.006(3) 0.006(4) C17 0.041(4) 0.054(5) 0.044(5) 0.006(4) 0.012(4) 0.001(4) C18 0.045(5) 0.057(5) 0.045(5) 0.012(4) 0.011(4) 0.006(4) C19 0.041(5) 0.100(8) 0.069(6) 0.023(6) 0.021(5) 0.010(5) C20 0.062(6) 0.163(12) 0.071(7) 0.047(7) 0.041(6) 0.036(7) C21 0.086(8) 0.111(9) 0.060(6) 0.031(6) 0.036(6) 0.028(7) C22 0.061(6) 0.100(8) 0.038(5) 0.016(5) 0.009(4) 0.019(5) C23 0.028(4) 0.066(6) 0.046(5) 0.000(4) 0.001(3) 0.001(4) C24 0.037(4) 0.061(6) 0.035(4) 0.002(4) 0.003(3) 0.000(4) C25 0.043(5) 0.062(6) 0.063(6) 0.017(5) 0.012(4) -0.003(5) C26 0.049(5) 0.058(6) 0.064(6) 0.007(5) 0.011(4) -0.010(5) C27 0.045(5) 0.059(6) 0.032(4) 0.007(4) 0.006(4) -0.003(4) C28 0.036(4) 0.079(7) 0.056(5) -0.005(5) 0.021(4) -0.004(5) C29 0.036(4) 0.073(6) 0.045(5) -0.005(4) 0.016(4) -0.013(4) C30 0.056(5) 0.069(7) 0.034(4) 0.004(4) 0.007(4) 0.006(5) C31 0.046(5) 0.029(4) 0.042(4) -0.001(4) 0.004(4) 0.006(4) C32 0.054(5) 0.039(5) 0.041(5) -0.002(4) 0.008(4) 0.005(4) C33 0.055(5) 0.036(5) 0.045(5) 0.003(4) 0.000(4) 0.002(4) C34 0.094(7) 0.057(6) 0.039(5) 0.011(5) -0.004(5) 0.007(6) C35 0.112(9) 0.070(7) 0.061(7) 0.028(6) 0.011(7) 0.003(7) C36 0.119(10) 0.081(8) 0.067(7) 0.030(6) 0.028(7) 0.003(7) C37 0.075(6) 0.057(6) 0.064(6) 0.005(5) 0.023(5) -0.001(5) C38 0.044(5) 0.059(6) 0.050(5) -0.003(4) -0.004(4) 0.015(4) C39 0.036(4) 0.057(5) 0.043(5) -0.007(4) 0.001(4) 0.004(4) C40 0.055(5) 0.063(6) 0.046(5) -0.009(5) 0.003(4) 0.008(5) C41 0.042(5) 0.066(6) 0.057(5) -0.008(5) 0.014(4) 0.001(4) C42 0.039(4) 0.050(5) 0.039(4) -0.007(4) -0.003(4) 0.010(4) C43 0.054(5) 0.070(7) 0.046(5) -0.011(5) 0.019(4) -0.002(5) C44 0.054(5) 0.059(6) 0.057(6) 0.003(5) 0.018(4) -0.006(5) C45 0.040(5) 0.055(6) 0.046(5) -0.001(4) -0.007(4) 0.019(4) C46 0.041(4) 0.035(5) 0.031(4) 0.006(3) -0.007(3) 0.002(4) C47 0.042(4) 0.043(5) 0.034(4) 0.002(4) -0.006(3) -0.010(4) C48 0.057(5) 0.044(5) 0.025(4) 0.005(4) -0.011(4) 0.002(4) C49 0.087(7) 0.035(5) 0.047(5) 0.006(4) -0.021(5) -0.006(5) C50 0.072(7) 0.060(7) 0.061(6) 0.014(5) -0.021(5) -0.027(6) C51 0.042(5) 0.089(8) 0.072(7) 0.015(6) -0.002(5) -0.024(6) C52 0.036(4) 0.063(6) 0.055(5) 0.007(4) -0.001(4) -0.009(4) C53 0.066(5) 0.043(5) 0.030(4) -0.005(4) 0.000(4) 0.011(4) C54 0.052(5) 0.032(4) 0.030(4) -0.002(3) -0.004(3) 0.000(4) C55 0.047(5) 0.056(6) 0.038(5) -0.009(4) 0.008(4) 0.016(4) C56 0.039(4) 0.050(5) 0.052(5) -0.002(4) -0.003(4) 0.014(4) C57 0.034(4) 0.037(5) 0.035(4) -0.002(3) 0.005(3) -0.005(4) C58 0.036(4) 0.052(5) 0.032(4) -0.001(4) 0.004(3) 0.002(4) C59 0.047(5) 0.041(5) 0.044(5) 0.000(4) 0.005(4) 0.014(4) C60 0.040(4) 0.034(4) 0.037(4) -0.002(3) -0.006(4) 0.005(3) C61 0.035(4) 0.036(4) 0.040(4) 0.011(4) 0.009(3) 0.004(3) C62 0.035(4) 0.043(5) 0.038(4) 0.002(4) 0.001(3) 0.001(4) C63 0.031(4) 0.045(5) 0.048(5) 0.000(4) 0.001(3) -0.001(4) C64 0.033(4) 0.050(5) 0.043(4) 0.002(4) 0.006(3) 0.012(4) C65 0.038(4) 0.056(5) 0.036(4) 0.003(4) 0.012(3) -0.001(4) C66 0.031(4) 0.049(5) 0.046(5) 0.001(4) 0.015(3) 0.000(4) N1 0.043(4) 0.039(4) 0.040(4) -0.001(3) -0.007(3) 0.004(3) N2 0.032(3) 0.036(4) 0.055(4) -0.007(3) 0.006(3) 0.002(3) N3 0.031(3) 0.051(4) 0.037(4) -0.005(3) 0.004(3) 0.010(3) N4 0.033(3) 0.070(5) 0.033(3) 0.002(3) 0.006(3) 0.000(3) N5 0.032(3) 0.038(4) 0.039(3) 0.004(3) 0.008(3) 0.001(3) N6 0.042(4) 0.036(4) 0.039(4) -0.001(3) -0.006(3) 0.008(3) N7 0.032(3) 0.040(4) 0.041(4) -0.001(3) 0.006(3) -0.003(3) N8 0.050(4) 0.038(4) 0.030(3) 0.000(3) -0.003(3) 0.007(3) N9 0.034(3) 0.044(4) 0.030(3) 0.004(3) 0.003(3) 0.001(3) N10 0.034(3) 0.033(3) 0.041(3) 0.005(3) 0.007(3) 0.003(3) Zn1 0.0325(4) 0.0383(5) 0.0348(5) 0.0020(4) 0.0029(4) 0.0031(4) Zn2 0.0497(6) 0.0558(6) 0.0597(6) 0.0012(5) 0.0201(5) 0.0018(5) Eu1 0.0395(2) 0.0561(3) 0.0347(2) 0.0046(2) 0.00828(16) 0.0150(2) Br1 0.0728(7) 0.0648(7) 0.0917(8) -0.0073(6) 0.0371(6) -0.0087(5) Br2 0.0643(6) 0.0995(9) 0.0694(7) -0.0079(6) 0.0145(5) 0.0177(6) Br3 0.0617(6) 0.0940(9) 0.1096(9) -0.0313(7) 0.0397(6) -0.0101(6) Br4 0.0843(8) 0.0782(8) 0.1083(9) 0.0375(7) 0.0347(7) 0.0208(6) O1 0.062(4) 0.093(5) 0.089(5) -0.048(4) 0.037(4) -0.019(4) O2 0.056(4) 0.062(4) 0.056(4) 0.001(3) 0.015(3) 0.016(3) O1W 0.066(4) 0.079(4) 0.052(4) 0.021(3) 0.005(3) 0.020(4) O3 0.065(4) 0.064(4) 0.086(5) 0.002(4) 0.021(4) 0.001(4) O2W 0.138(8) 0.136(8) 0.104(6) -0.024(6) 0.012(6) -0.012(6) O4 0.068(4) 0.081(5) 0.075(5) -0.009(4) 0.023(4) 0.012(4) O5 0.046(3) 0.050(4) 0.069(4) -0.011(3) 0.013(3) -0.001(3) O6 0.062(4) 0.057(4) 0.059(4) -0.011(3) 0.015(3) 0.011(3) O7 0.048(3) 0.062(4) 0.034(3) 0.002(3) 0.003(3) 0.006(3) O8 0.041(3) 0.058(4) 0.049(3) 0.000(3) -0.002(2) 0.014(3) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.326(9) . ? C1 N2 1.331(9) . ? C1 C61 1.503(10) . ? C2 C7 1.375(11) . ? C2 C3 1.381(11) . ? C2 N1 1.405(9) . ? C3 C4 1.370(11) . ? C3 N2 1.389(10) . ? C4 C5 1.379(13) . ? C5 C6 1.376(14) . ? C6 C7 1.412(13) . ? C8 N2 1.472(9) . ? C8 C9 1.517(10) . ? C9 C10 1.373(11) . ? C9 C14 1.389(10) . ? C10 C11 1.386(11) . ? C11 C12 1.375(11) . ? C12 C13 1.393(11) . ? C12 C15 1.478(11) . ? C13 C14 1.396(10) . ? C15 O2 1.246(10) . ? C15 O1 1.280(10) . ? C15 Eu1 2.826(9) . ? C16 N3 1.309(9) . ? C16 N4 1.357(8) . ? C16 C62 1.498(9) . ? C17 N3 1.385(9) . ? C17 C22 1.387(11) . ? C17 C18 1.397(10) . ? C18 C19 1.373(11) . ? C18 N4 1.388(9) . ? C19 C20 1.363(12) . ? C20 C21 1.395(14) . ? C21 C22 1.384(13) . ? C23 N4 1.464(9) . ? C23 C24 1.507(11) . ? C24 C25 1.369(11) . ? C24 C29 1.387(10) . ? C25 C26 1.361(12) . ? C26 C27 1.395(11) . ? C27 C28 1.374(11) . ? C27 C30 1.480(12) . ? C28 C29 1.385(11) . ? C30 O4 1.217(10) . ? C30 O3 1.323(10) . ? C31 N5 1.321(9) . ? C31 N6 1.365(9) . ? C31 C63 1.517(10) . ? C32 C37 1.388(11) . ? C32 N5 1.403(9) . ? C32 C33 1.417(10) . ? C33 N6 1.380(9) . ? C33 C34 1.377(11) . ? C34 C35 1.339(13) . ? C35 C36 1.430(14) . ? C36 C37 1.397(12) . ? C38 N6 1.463(9) . ? C38 C39 1.511(11) . ? C39 C44 1.360(11) . ? C39 C40 1.368(11) . ? C40 C41 1.407(12) . ? C41 C42 1.397(11) 1_455 ? C42 C43 1.383(11) . ? C42 C41 1.397(11) 1_655 ? C42 C45 1.497(11) . ? C43 C44 1.383(12) 1_655 ? C44 C43 1.383(12) 1_455 ? C45 O5 1.262(9) . ? C45 O6 1.265(9) 3_856 ? C46 N7 1.312(9) . ? C46 N8 1.352(9) . ? C46 C64 1.492(10) . ? C47 C48 1.371(11) . ? C47 N7 1.390(9) . ? C47 C52 1.413(10) . ? C48 N8 1.391(9) . ? C48 C49 1.416(11) . ? C49 C50 1.345(13) . ? C50 C51 1.390(13) . ? C51 C52 1.395(12) . ? C53 N8 1.440(9) . ? C53 C54 1.538(10) . ? C54 C55 1.382(10) . ? C54 C59 1.393(10) . ? C55 C56 1.355(10) . ? C56 C57 1.369(10) 3_766 ? C57 C58 1.358(10) . ? C57 C56 1.369(10) 3_766 ? C57 C60 1.509(10) . ? C58 C59 1.375(10) 3_766 ? C59 C58 1.375(10) 3_766 ? C60 O7 1.237(9) . ? C60 O8 1.261(8) 3_856 ? C60 Eu1 2.922(7) . ? C61 N9 1.464(9) . ? C62 N9 1.496(8) . ? C63 N10 1.479(9) . ? C64 N10 1.473(9) . ? C65 N9 1.476(8) . ? C65 C66 1.519(10) . ? C66 N10 1.474(9) . ? N1 Zn1 2.122(6) . ? N3 Zn1 2.097(6) . ? N5 Zn1 2.076(6) . ? N7 Zn1 2.151(6) . ? N9 Zn1 2.287(6) . ? N10 Zn1 2.285(6) . ? Zn2 Br1 2.3874(15) . ? Zn2 Br3 2.3971(13) . ? Zn2 Br4 2.4057(14) . ? Zn2 Br2 2.4102(15) . ? Eu1 O6 2.358(6) . ? Eu1 O5 2.353(6) . ? Eu1 O8 2.377(5) . ? Eu1 O1 2.418(6) . ? Eu1 O7 2.422(5) . ? Eu1 O1W 2.465(5) . ? Eu1 O2 2.521(6) . ? Eu1 O2W 2.638(8) . ? Eu1 O8 2.694(5) 3_856 ? Eu1 Eu1 3.9331(8) 3_856 ? O6 C45 1.265(9) 3_856 ? O8 C60 1.261(8) 3_856 ? O8 Eu1 2.694(5) 3_856 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 N2 112.9(6) . . ? N1 C1 C61 122.7(7) . . ? N2 C1 C61 124.4(7) . . ? C7 C2 C3 121.1(8) . . ? C7 C2 N1 130.6(8) . . ? C3 C2 N1 108.2(7) . . ? C4 C3 C2 122.1(9) . . ? C4 C3 N2 131.4(8) . . ? C2 C3 N2 106.5(7) . . ? C3 C4 C5 117.1(9) . . ? C4 C5 C6 122.2(9) . . ? C5 C6 C7 120.2(10) . . ? C2 C7 C6 117.2(9) . . ? N2 C8 C9 110.1(6) . . ? C10 C9 C14 118.1(7) . . ? C10 C9 C8 121.3(7) . . ? C14 C9 C8 120.6(7) . . ? C9 C10 C11 120.9(8) . . ? C12 C11 C10 121.4(8) . . ? C11 C12 C13 118.6(7) . . ? C11 C12 C15 121.9(8) . . ? C13 C12 C15 119.5(8) . . ? C12 C13 C14 119.6(8) . . ? C9 C14 C13 121.4(8) . . ? O2 C15 O1 121.2(8) . . ? O2 C15 C12 120.8(9) . . ? O1 C15 C12 117.9(8) . . ? O2 C15 Eu1 63.1(4) . . ? O1 C15 Eu1 58.5(4) . . ? C12 C15 Eu1 170.5(6) . . ? N3 C16 N4 112.3(6) . . ? N3 C16 C62 121.8(6) . . ? N4 C16 C62 125.8(6) . . ? N3 C17 C22 130.3(7) . . ? N3 C17 C18 109.0(7) . . ? C22 C17 C18 120.6(7) . . ? C19 C18 N4 133.2(8) . . ? C19 C18 C17 121.5(8) . . ? N4 C18 C17 105.2(6) . . ? C20 C19 C18 117.3(9) . . ? C19 C20 C21 122.8(9) . . ? C22 C21 C20 119.7(9) . . ? C17 C22 C21 118.0(8) . . ? N4 C23 C24 111.3(6) . . ? C25 C24 C29 119.3(8) . . ? C25 C24 C23 119.8(7) . . ? C29 C24 C23 120.9(8) . . ? C26 C25 C24 120.8(8) . . ? C25 C26 C27 120.6(8) . . ? C28 C27 C26 118.6(8) . . ? C28 C27 C30 119.1(7) . . ? C26 C27 C30 122.3(8) . . ? C29 C28 C27 120.5(7) . . ? C28 C29 C24 119.9(8) . . ? O4 C30 O3 122.6(9) . . ? O4 C30 C27 124.6(9) . . ? O3 C30 C27 112.7(7) . . ? N5 C31 N6 113.0(6) . . ? N5 C31 C63 122.2(6) . . ? N6 C31 C63 124.7(7) . . ? C37 C32 N5 129.9(8) . . ? C37 C32 C33 120.7(8) . . ? N5 C32 C33 109.4(7) . . ? N6 C33 C34 133.4(8) . . ? N6 C33 C32 105.0(6) . . ? C34 C33 C32 121.5(8) . . ? C35 C34 C33 118.0(9) . . ? C34 C35 C36 122.6(9) . . ? C37 C36 C35 119.9(10) . . ? C32 C37 C36 117.3(9) . . ? N6 C38 C39 110.6(6) . . ? C44 C39 C40 119.9(8) . . ? C44 C39 C38 120.2(8) . . ? C40 C39 C38 119.9(7) . . ? C39 C40 C41 119.4(8) . . ? C42 C41 C40 120.9(8) 1_455 . ? C43 C42 C41 117.6(8) . 1_655 ? C43 C42 C45 121.2(7) . . ? C41 C42 C45 121.2(8) 1_655 . ? C44 C43 C42 120.7(8) 1_655 . ? C39 C44 C43 121.4(8) . 1_455 ? O5 C45 O6 127.5(8) . 3_856 ? O5 C45 C42 116.3(7) . . ? O6 C45 C42 116.2(8) 3_856 . ? N7 C46 N8 113.6(7) . . ? N7 C46 C64 124.4(7) . . ? N8 C46 C64 121.9(7) . . ? C48 C47 N7 109.6(7) . . ? C48 C47 C52 121.1(8) . . ? N7 C47 C52 129.2(8) . . ? C47 C48 N8 106.4(7) . . ? C47 C48 C49 122.2(8) . . ? N8 C48 C49 131.5(8) . . ? C50 C49 C48 116.2(9) . . ? C49 C50 C51 123.1(9) . . ? C50 C51 C52 121.6(9) . . ? C51 C52 C47 115.8(9) . . ? N8 C53 C54 112.7(6) . . ? C55 C54 C59 117.5(7) . . ? C55 C54 C53 120.1(7) . . ? C59 C54 C53 122.4(7) . . ? C56 C55 C54 121.0(7) . . ? C55 C56 C57 121.4(7) . 3_766 ? C58 C57 C56 118.4(7) . 3_766 ? C58 C57 C60 118.7(6) . . ? C56 C57 C60 122.9(7) 3_766 . ? C57 C58 C59 121.4(7) . 3_766 ? C58 C59 C54 120.0(7) 3_766 . ? O7 C60 O8 121.3(7) . 3_856 ? O7 C60 C57 120.1(7) . . ? O8 C60 C57 118.6(7) 3_856 . ? O7 C60 Eu1 54.5(4) . . ? O8 C60 Eu1 67.1(4) 3_856 . ? C57 C60 Eu1 170.5(5) . . ? N9 C61 C1 112.9(6) . . ? N9 C62 C16 107.7(6) . . ? N10 C63 C31 106.2(6) . . ? N10 C64 C46 111.3(6) . . ? N9 C65 C66 109.6(6) . . ? N10 C66 C65 110.8(6) . . ? C1 N1 C2 105.4(6) . . ? C1 N1 Zn1 114.5(5) . . ? C2 N1 Zn1 138.8(5) . . ? C1 N2 C3 107.1(6) . . ? C1 N2 C8 127.7(7) . . ? C3 N2 C8 123.6(7) . . ? C16 N3 C17 106.2(6) . . ? C16 N3 Zn1 112.6(5) . . ? C17 N3 Zn1 140.6(5) . . ? C16 N4 C18 107.1(6) . . ? C16 N4 C23 128.7(6) . . ? C18 N4 C23 124.2(6) . . ? C31 N5 C32 105.0(6) . . ? C31 N5 Zn1 112.2(5) . . ? C32 N5 Zn1 142.7(5) . . ? C31 N6 C33 107.6(6) . . ? C31 N6 C38 126.4(7) . . ? C33 N6 C38 125.8(6) . . ? C46 N7 C47 104.8(6) . . ? C46 N7 Zn1 112.4(5) . . ? C47 N7 Zn1 136.6(5) . . ? C46 N8 C48 105.6(6) . . ? C46 N8 C53 127.5(7) . . ? C48 N8 C53 124.7(7) . . ? C61 N9 C65 112.1(6) . . ? C61 N9 C62 112.4(6) . . ? C65 N9 C62 113.3(5) . . ? C61 N9 Zn1 109.4(4) . . ? C65 N9 Zn1 106.6(4) . . ? C62 N9 Zn1 102.3(4) . . ? C64 N10 C66 112.3(6) . . ? C64 N10 C63 110.2(6) . . ? C66 N10 C63 114.4(6) . . ? C64 N10 Zn1 110.3(4) . . ? C66 N10 Zn1 106.2(4) . . ? C63 N10 Zn1 102.8(4) . . ? N5 Zn1 N3 127.7(2) . . ? N5 Zn1 N1 94.1(2) . . ? N3 Zn1 N1 91.5(2) . . ? N5 Zn1 N7 91.2(2) . . ? N3 Zn1 N7 94.4(2) . . ? N1 Zn1 N7 167.3(2) . . ? N5 Zn1 N10 77.6(2) . . ? N3 Zn1 N10 154.1(2) . . ? N1 Zn1 N10 91.9(2) . . ? N7 Zn1 N10 77.9(2) . . ? N5 Zn1 N9 155.2(2) . . ? N3 Zn1 N9 76.7(2) . . ? N1 Zn1 N9 78.7(2) . . ? N7 Zn1 N9 91.7(2) . . ? N10 Zn1 N9 78.9(2) . . ? Br1 Zn2 Br3 110.53(5) . . ? Br1 Zn2 Br4 109.85(6) . . ? Br3 Zn2 Br4 109.33(6) . . ? Br1 Zn2 Br2 109.43(6) . . ? Br3 Zn2 Br2 109.05(5) . . ? Br4 Zn2 Br2 108.61(6) . . ? O6 Eu1 O5 137.65(19) . . ? O6 Eu1 O8 78.85(19) . . ? O5 Eu1 O8 74.80(18) . . ? O6 Eu1 O1 137.5(2) . . ? O5 Eu1 O1 81.5(2) . . ? O8 Eu1 O1 138.9(2) . . ? O6 Eu1 O7 91.36(19) . . ? O5 Eu1 O7 79.43(19) . . ? O8 Eu1 O7 127.42(18) . . ? O1 Eu1 O7 78.8(2) . . ? O6 Eu1 O1W 74.4(2) . . ? O5 Eu1 O1W 132.1(2) . . ? O8 Eu1 O1W 81.74(19) . . ? O1 Eu1 O1W 90.4(2) . . ? O7 Eu1 O1W 145.0(2) . . ? O6 Eu1 O2 84.6(2) . . ? O5 Eu1 O2 130.70(19) . . ? O8 Eu1 O2 152.17(19) . . ? O1 Eu1 O2 52.9(2) . . ? O7 Eu1 O2 74.76(18) . . ? O1W Eu1 O2 72.27(19) . . ? O6 Eu1 O2W 137.6(3) . . ? O5 Eu1 O2W 66.9(3) . . ? O8 Eu1 O2W 77.7(2) . . ? O1 Eu1 O2W 62.2(3) . . ? O7 Eu1 O2W 130.8(3) . . ? O1W Eu1 O2W 67.7(3) . . ? O2 Eu1 O2W 100.7(2) . . ? O6 Eu1 O8 70.61(18) . 3_856 ? O5 Eu1 O8 72.02(18) . 3_856 ? O8 Eu1 O8 78.45(18) . 3_856 ? O1 Eu1 O8 125.1(2) . 3_856 ? O7 Eu1 O8 50.02(16) . 3_856 ? O1W Eu1 O8 142.35(18) . 3_856 ? O2 Eu1 O8 116.85(17) . 3_856 ? O2W Eu1 O8 136.5(2) . 3_856 ? O6 Eu1 C15 110.7(3) . . ? O5 Eu1 C15 106.0(2) . . ? O8 Eu1 C15 158.1(2) . . ? O1 Eu1 C15 26.8(2) . . ? O7 Eu1 C15 73.3(2) . . ? O1W Eu1 C15 82.1(2) . . ? O2 Eu1 C15 26.2(2) . . ? O2W Eu1 C15 82.5(3) . . ? O8 Eu1 C15 123.03(19) 3_856 . ? O6 Eu1 C60 81.7(2) . . ? O5 Eu1 C60 72.9(2) . . ? O8 Eu1 C60 103.2(2) . . ? O1 Eu1 C60 101.1(2) . . ? O7 Eu1 C60 24.55(18) . . ? O1W Eu1 C60 154.2(2) . . ? O2 Eu1 C60 96.3(2) . . ? O2W Eu1 C60 138.0(3) . . ? O8 Eu1 C60 25.54(18) 3_856 . ? C15 Eu1 C60 97.8(2) . . ? O6 Eu1 Eu1 69.87(14) . 3_856 ? O5 Eu1 Eu1 68.29(13) . 3_856 ? O8 Eu1 Eu1 42.15(13) . 3_856 ? O1 Eu1 Eu1 148.14(18) . 3_856 ? O7 Eu1 Eu1 85.82(13) . 3_856 ? O1W Eu1 Eu1 117.10(14) . 3_856 ? O2 Eu1 Eu1 147.53(14) . 3_856 ? O2W Eu1 Eu1 111.6(2) . 3_856 ? O8 Eu1 Eu1 36.30(11) 3_856 3_856 ? C15 Eu1 Eu1 159.06(16) . 3_856 ? C60 Eu1 Eu1 61.31(16) . 3_856 ? C15 O1 Eu1 94.6(5) . . ? C15 O2 Eu1 90.7(5) . . ? C45 O5 Eu1 135.2(5) . . ? C45 O6 Eu1 134.4(6) 3_856 . ? C60 O7 Eu1 101.0(4) . . ? C60 O8 Eu1 163.0(5) 3_856 . ? C60 O8 Eu1 87.4(4) 3_856 3_856 ? Eu1 O8 Eu1 101.55(18) . 3_856 ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.08 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.823 _refine_diff_density_min -1.156 _refine_diff_density_rms 0.124 data_ifmc-22 _database_code_depnum_ccdc_archive 'CCDC 879887' #TrackingRef 'IFMC-21-25.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C66 H59 Br4 Eu0.75 N10 O11 Tb0.25 Zn2' _chemical_formula_sum 'C66 H59 Br4 Eu0.75 N10 O11 Tb0.25 Zn2' _chemical_formula_weight 1772.31 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' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 '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' Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/n _symmetry_space_group_name_Hall -P2yn 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 15.7550(12) _cell_length_b 13.5370(10) _cell_length_c 33.101(3) _cell_angle_alpha 90.00 _cell_angle_beta 99.7820(10) _cell_angle_gamma 90.00 _cell_volume 6957.0(9) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.692 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3506 _exptl_absorpt_coefficient_mu 3.965 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4372 _exptl_absorpt_correction_T_max 0.5043 _exptl_absorpt_process_details 'SADABS(Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX CCD area-detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 41097 _diffrn_reflns_av_R_equivalents 0.0478 _diffrn_reflns_av_sigmaI/netI 0.0740 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -43 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_theta_min 1.25 _diffrn_reflns_theta_max 27.73 _reflns_number_total 15842 _reflns_number_gt 9097 _reflns_threshold_expression >2\s(I) _computing_data_collection 'SMART (Bruker, 1997)' _computing_cell_refinement 'SMART (Bruker, 1997)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97(Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-PLUS (Sheldrick, 1990)' _computing_publication_material SHELXL-97 _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^ > 2\s(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^)+(0.1323P)^2^+1.0276P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 15842 _refine_ls_number_parameters 842 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1152 _refine_ls_R_factor_gt 0.0601 _refine_ls_wR_factor_ref 0.2174 _refine_ls_wR_factor_gt 0.1853 _refine_ls_goodness_of_fit_ref 0.989 _refine_ls_restrained_S_all 0.989 _refine_ls_shift/su_max 0.092 _refine_ls_shift/su_mean 0.002 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.7746(5) 0.0548(5) 0.0974(2) 0.0369(16) Uani 1 1 d . . . C2 C 0.8583(5) 0.1282(6) 0.0614(2) 0.0456(19) Uani 1 1 d . . . C3 C 0.7712(5) 0.1494(5) 0.0426(2) 0.0443(19) Uani 1 1 d . . . C4 C 0.7535(7) 0.2084(6) 0.0083(2) 0.057(2) Uani 1 1 d . . . H4 H 0.6969 0.2218 -0.0036 0.068 Uiso 1 1 calc R . . C5 C 0.8190(8) 0.2459(8) -0.0075(4) 0.085(3) Uani 1 1 d . . . H5 H 0.8072 0.2850 -0.0309 0.102 Uiso 1 1 calc R . . C6 C 0.9067(8) 0.2279(8) 0.0104(3) 0.080(3) Uani 1 1 d . . . H6 H 0.9508 0.2549 -0.0015 0.096 Uiso 1 1 calc R . . C7 C 0.9266(6) 0.1700(7) 0.0457(3) 0.060(2) Uani 1 1 d . . . H7 H 0.9834 0.1597 0.0582 0.072 Uiso 1 1 calc R . . C8 C 0.6263(5) 0.0970(6) 0.0586(3) 0.0464(19) Uani 1 1 d . . . H8A H 0.6038 0.1449 0.0377 0.056 Uiso 1 1 calc R . . H8B H 0.6041 0.1132 0.0834 0.056 Uiso 1 1 calc R . . C9 C 0.5969(5) -0.0048(5) 0.0444(2) 0.0403(17) Uani 1 1 d . . . C10 C 0.6240(6) -0.0493(7) 0.0113(3) 0.055(2) Uani 1 1 d . . . H10 H 0.6603 -0.0142 -0.0029 0.066 Uiso 1 1 calc R . . C11 C 0.5996(5) -0.1430(6) -0.0015(3) 0.051(2) Uani 1 1 d . . . H11 H 0.6200 -0.1706 -0.0238 0.061 Uiso 1 1 calc R . . C12 C 0.5449(5) -0.1959(5) 0.0185(2) 0.0391(17) Uani 1 1 d . . . C13 C 0.5147(5) -0.1517(6) 0.0514(3) 0.049(2) Uani 1 1 d . . . H13 H 0.4757 -0.1851 0.0646 0.059 Uiso 1 1 calc R . . C14 C 0.5428(5) -0.0575(6) 0.0644(3) 0.050(2) Uani 1 1 d . . . H14 H 0.5244 -0.0300 0.0872 0.059 Uiso 1 1 calc R . . C15 C 0.5190(5) -0.2998(6) 0.0064(2) 0.044(2) Uani 1 1 d . . . C16 C 0.8886(5) 0.1591(5) 0.1877(2) 0.0368(16) Uani 1 1 d . . . C17 C 1.0182(5) 0.2000(5) 0.1821(2) 0.0387(17) Uani 1 1 d . . . C18 C 0.9769(5) 0.2828(6) 0.1937(2) 0.0428(19) Uani 1 1 d . . . C19 C 1.0195(7) 0.3769(6) 0.1994(3) 0.061(3) Uani 1 1 d . . . H19 H 0.9926 0.4328 0.2075 0.073 Uiso 1 1 calc R . . C20 C 1.1019(7) 0.3786(7) 0.1920(3) 0.064(3) Uani 1 1 d . . . H20 H 1.1322 0.4378 0.1954 0.076 Uiso 1 1 calc R . . C21 C 1.1422(6) 0.2974(8) 0.1798(3) 0.067(3) Uani 1 1 d . . . H21 H 1.1982 0.3040 0.1747 0.081 Uiso 1 1 calc R . . C22 C 1.1027(5) 0.2041(7) 0.1745(3) 0.053(2) Uani 1 1 d . . . H22 H 1.1308 0.1489 0.1665 0.064 Uiso 1 1 calc R . . C23 C 0.8246(5) 0.3236(5) 0.2007(2) 0.0428(18) Uani 1 1 d . . . H23A H 0.8466 0.3783 0.2184 0.051 Uiso 1 1 calc R . . H23B H 0.7811 0.2900 0.2131 0.051 Uiso 1 1 calc R . . C24 C 0.7839(5) 0.3634(5) 0.1590(2) 0.0378(17) Uani 1 1 d . . . C25 C 0.7120(5) 0.4262(6) 0.1569(2) 0.0464(19) Uani 1 1 d . . . H25 H 0.6914 0.4428 0.1807 0.056 Uiso 1 1 calc R . . C26 C 0.6727(5) 0.4628(7) 0.1200(2) 0.049(2) Uani 1 1 d . . . H26 H 0.6255 0.5044 0.1191 0.059 Uiso 1 1 calc R . . C27 C 0.7009(4) 0.4398(5) 0.0842(2) 0.0348(16) Uani 1 1 d . . . C28 C 0.7740(5) 0.3821(5) 0.0861(2) 0.0388(17) Uani 1 1 d . . . H28 H 0.7962 0.3691 0.0623 0.047 Uiso 1 1 calc R . . C29 C 0.8145(5) 0.3436(6) 0.1232(2) 0.0424(18) Uani 1 1 d . . . H29 H 0.8629 0.3039 0.1240 0.051 Uiso 1 1 calc R . . C30 C 0.6531(5) -0.5292(5) 0.0428(2) 0.0358(16) Uani 1 1 d . . . C31 C 0.9262(4) -0.2253(5) 0.1400(2) 0.0368(16) Uani 1 1 d . . . C32 C 1.1255(5) -0.8093(6) -0.0764(2) 0.048(2) Uani 1 1 d . . . C33 C 1.1182(5) -0.7068(6) -0.0799(3) 0.0466(19) Uani 1 1 d . . . C34 C 1.1437(6) -0.6440(7) -0.0477(3) 0.062(2) Uani 1 1 d . . . H34 H 1.1405 -0.5758 -0.0509 0.074 Uiso 1 1 calc R . . C35 C 1.1747(7) -0.6869(9) -0.0100(3) 0.084(4) Uani 1 1 d . . . H35 H 1.1916 -0.6469 0.0128 0.101 Uiso 1 1 calc R . . C36 C 1.1808(7) -0.7922(9) -0.0059(3) 0.085(4) Uani 1 1 d . . . H36 H 1.2015 -0.8200 0.0196 0.101 Uiso 1 1 calc R . . C37 C 1.1560(7) -0.8523(7) -0.0394(3) 0.069(3) Uani 1 1 d . . . H37 H 1.1600 -0.9207 -0.0370 0.083 Uiso 1 1 calc R . . C38 C 1.0472(5) -0.5926(5) -0.1350(3) 0.047(2) Uani 1 1 d . . . H38A H 1.0354 -0.5922 -0.1647 0.056 Uiso 1 1 calc R . . H38B H 1.0880 -0.5401 -0.1260 0.056 Uiso 1 1 calc R . . C39 C 0.9650(5) -0.5737(5) -0.1188(2) 0.0388(17) Uani 1 1 d . . . C40 C 0.9037(6) -0.6469(7) -0.1197(3) 0.056(2) Uani 1 1 d . . . H40 H 0.9150 -0.7093 -0.1292 0.067 Uiso 1 1 calc R . . C41 C 0.8240(5) -0.6295(7) -0.1065(3) 0.054(2) Uani 1 1 d . . . H41 H 0.7829 -0.6792 -0.1081 0.065 Uiso 1 1 calc R . . C42 C 0.8083(5) -0.5371(6) -0.0912(2) 0.0406(17) Uani 1 1 d . . . C43 C 0.8712(6) -0.4662(6) -0.0890(3) 0.053(2) Uani 1 1 d . . . H43 H 0.8626 -0.4051 -0.0776 0.064 Uiso 1 1 calc R . . C44 C 0.9474(6) -0.4837(6) -0.1035(3) 0.058(2) Uani 1 1 d . . . H44 H 0.9874 -0.4330 -0.1029 0.069 Uiso 1 1 calc R . . C45 C 0.7254(6) -0.5201(7) -0.0781(2) 0.048(2) Uani 1 1 d . . . C46 C 1.1063(4) -0.0635(5) 0.1816(2) 0.0363(16) Uani 1 1 d . . . C47 C 1.1320(5) -0.0336(6) 0.1209(2) 0.0451(19) Uani 1 1 d . . . C48 C 1.2115(5) -0.0498(7) 0.1463(3) 0.053(2) Uani 1 1 d . . . C49 C 1.2893(6) -0.0464(9) 0.1312(3) 0.078(3) Uani 1 1 d . . . H49 H 1.3423 -0.0564 0.1479 0.093 Uiso 1 1 calc R . . C50 C 1.2818(7) -0.0269(10) 0.0892(4) 0.093(4) Uani 1 1 d . . . H50 H 1.3321 -0.0209 0.0782 0.112 Uiso 1 1 calc R . . C51 C 1.2047(7) -0.0162(10) 0.0636(3) 0.089(4) Uani 1 1 d . . . H51 H 1.2037 -0.0081 0.0356 0.107 Uiso 1 1 calc R . . C52 C 1.1273(7) -0.0171(8) 0.0789(3) 0.068(3) Uani 1 1 d . . . H52 H 1.0748 -0.0073 0.0618 0.081 Uiso 1 1 calc R . . C53 C 1.2574(5) -0.1017(7) 0.2198(2) 0.051(2) Uani 1 1 d . . . H53A H 1.2310 -0.1019 0.2442 0.061 Uiso 1 1 calc R . . H53B H 1.3042 -0.0543 0.2239 0.061 Uiso 1 1 calc R . . C54 C 1.2921(5) -0.1999(6) 0.2141(2) 0.0426(18) Uani 1 1 d . . . C55 C 1.3758(5) -0.2138(7) 0.2073(2) 0.055(2) Uani 1 1 d . . . H55 H 1.4120 -0.1594 0.2077 0.066 Uiso 1 1 calc R . . C56 C 1.4067(5) -0.3067(7) 0.1999(2) 0.052(2) Uani 1 1 d . . . H56 H 1.4633 -0.3150 0.1959 0.063 Uiso 1 1 calc R . . C57 C 1.3512(5) -0.3884(6) 0.1987(2) 0.047(2) Uani 1 1 d . . . C58 C 1.2691(5) -0.3755(7) 0.2075(3) 0.058(2) Uani 1 1 d . . . H58 H 1.2336 -0.4299 0.2087 0.069 Uiso 1 1 calc R . . C59 C 1.2398(5) -0.2809(7) 0.2145(3) 0.056(2) Uani 1 1 d . . . H59 H 1.1839 -0.2725 0.2195 0.068 Uiso 1 1 calc R . . C60 C 1.3818(6) -0.4876(7) 0.1873(3) 0.056(2) Uani 1 1 d . . . C61 C 0.7454(5) -0.0055(5) 0.1307(2) 0.0396(17) Uani 1 1 d . . . H61A H 0.6909 0.0193 0.1365 0.048 Uiso 1 1 calc R . . H61B H 0.7377 -0.0741 0.1223 0.048 Uiso 1 1 calc R . . C62 C 0.8070(5) 0.1000(5) 0.1861(2) 0.0387(17) Uani 1 1 d . . . H62A H 0.7954 0.0914 0.2137 0.046 Uiso 1 1 calc R . . H62B H 0.7593 0.1365 0.1706 0.046 Uiso 1 1 calc R . . C63 C 0.9637(5) -0.2129(5) 0.1842(2) 0.0382(17) Uani 1 1 d . . . H63A H 0.9295 -0.2500 0.2007 0.046 Uiso 1 1 calc R . . H63B H 1.0216 -0.2400 0.1892 0.046 Uiso 1 1 calc R . . C64 C 1.0567(4) -0.0776(6) 0.2159(2) 0.0393(17) Uani 1 1 d . . . H64A H 1.0547 -0.0163 0.2309 0.047 Uiso 1 1 calc R . . H64B H 1.0840 -0.1275 0.2348 0.047 Uiso 1 1 calc R . . C65 C 0.8143(5) -0.0786(6) 0.1972(2) 0.0399(17) Uani 1 1 d . . . H65A H 0.7997 -0.1402 0.1827 0.048 Uiso 1 1 calc R . . H65B H 0.7716 -0.0664 0.2146 0.048 Uiso 1 1 calc R . . C66 C 0.9027(4) -0.0879(6) 0.2237(2) 0.0419(18) Uani 1 1 d . . . H66A H 0.9174 -0.0268 0.2386 0.050 Uiso 1 1 calc R . . H66B H 0.9022 -0.1406 0.2435 0.050 Uiso 1 1 calc R . . N1 N 0.8568(4) 0.0672(4) 0.09566(18) 0.0346(13) Uani 1 1 d . . . N2 N 0.7215(4) 0.1019(4) 0.06674(19) 0.0388(14) Uani 1 1 d . . . N3 N 0.9600(4) 0.1218(4) 0.17840(19) 0.0374(14) Uani 1 1 d . . . N4 N 0.8954(4) 0.2547(4) 0.19751(17) 0.0373(14) Uani 1 1 d . . . N5 N 0.9024(4) -0.1484(4) 0.11548(18) 0.0416(15) Uani 1 1 d . . . N6 N 1.0851(4) -0.6878(4) -0.1206(2) 0.0399(15) Uani 1 1 d . . . N7 N 1.0682(4) -0.0404(5) 0.14425(18) 0.0364(14) Uani 1 1 d . . . N8 N 1.1929(4) -0.0707(5) 0.18441(19) 0.0440(15) Uani 1 1 d . . . N9 N 0.8123(4) 0.0028(4) 0.16726(19) 0.0370(14) Uani 1 1 d . . . N10 N 0.9672(4) -0.1096(5) 0.19736(17) 0.0357(14) Uani 1 1 d . . . O1 O 0.5606(4) -0.3405(4) -0.01945(18) 0.0519(14) Uani 1 1 d . . . O2 O 0.5411(3) -0.6623(4) -0.02134(17) 0.0465(13) Uani 1 1 d . . . O1W O 0.5283(4) -0.3967(5) -0.10436(19) 0.0638(17) Uani 1 1 d . . . O3 O 0.6899(3) -0.5317(4) 0.01252(16) 0.0447(13) Uani 1 1 d . . . O2W O 0.5057(4) -0.6082(5) -0.10605(19) 0.0724(19) Uani 1 1 d . . . O4 O 0.4249(3) -0.4965(4) -0.03925(16) 0.0446(13) Uani 1 1 d . . . O5 O 0.7058(4) -0.4365(5) -0.06735(19) 0.0583(16) Uani 1 1 d . . . O6 O 0.6755(4) -0.5943(5) -0.0759(2) 0.0691(19) Uani 1 1 d . . . O7 O 1.3248(4) -0.5554(5) 0.1876(2) 0.0703(18) Uani 1 1 d . . . H7A H 1.3441 -0.6084 0.1813 0.105 Uiso 1 1 calc R . . O8 O 1.4535(5) -0.5003(5) 0.1784(2) 0.077(2) Uani 1 1 d . . . Zn1 Zn 0.93707(5) -0.00928(6) 0.14106(3) 0.0339(2) Uani 1 1 d . . . Zn2 Zn 0.93691(6) -0.41343(8) 0.28598(3) 0.0521(3) Uani 1 1 d . . . Br1 Br 1.07123(7) -0.38937(9) 0.26263(4) 0.0800(4) Uani 1 1 d . . . Br2 Br 0.92982(7) -0.57762(8) 0.31195(4) 0.0731(3) Uani 1 1 d . . . Br3 Br 0.82217(7) -0.38907(9) 0.22842(3) 0.0757(3) Uani 1 1 d . . . Br4 Br 0.92152(8) -0.29541(9) 0.33830(4) 0.0878(4) Uani 1 1 d . . . Eu1 Eu 0.57234(2) -0.50354(3) -0.043432(11) 0.03588(13) Uani 0.75 1 d P . . Tb1 Tb 0.57234(2) -0.50354(3) -0.043432(11) 0.03588(13) Uani 0.25 1 d P . . O3W O 1.3589(8) -0.7296(10) 0.1610(4) 0.176(5) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.044(4) 0.027(4) 0.039(4) -0.001(3) 0.004(3) -0.001(3) C2 0.061(5) 0.038(4) 0.039(4) 0.002(3) 0.011(4) 0.003(4) C3 0.054(5) 0.031(4) 0.045(5) -0.003(3) -0.002(4) 0.000(3) C4 0.087(7) 0.047(5) 0.031(4) 0.010(4) -0.005(4) 0.003(5) C5 0.114(10) 0.069(7) 0.074(7) 0.032(6) 0.024(7) 0.011(7) C6 0.099(9) 0.076(7) 0.071(7) 0.022(6) 0.029(6) -0.009(6) C7 0.053(5) 0.058(6) 0.072(6) 0.013(5) 0.015(5) -0.005(4) C8 0.037(4) 0.044(5) 0.055(5) -0.002(4) -0.001(4) 0.009(3) C9 0.033(4) 0.037(4) 0.047(4) -0.003(3) -0.004(3) 0.003(3) C10 0.055(5) 0.056(5) 0.058(6) -0.006(4) 0.021(4) -0.017(4) C11 0.053(5) 0.051(5) 0.052(5) -0.012(4) 0.017(4) -0.008(4) C12 0.040(4) 0.039(4) 0.036(4) -0.004(3) 0.000(3) 0.004(3) C13 0.048(5) 0.041(5) 0.062(5) -0.005(4) 0.018(4) 0.001(4) C14 0.052(5) 0.055(5) 0.042(5) -0.008(4) 0.011(4) 0.005(4) C15 0.045(5) 0.043(5) 0.043(5) -0.006(3) 0.000(4) 0.019(4) C16 0.036(4) 0.040(4) 0.033(4) 0.005(3) 0.000(3) 0.004(3) C17 0.039(4) 0.041(4) 0.033(4) 0.001(3) -0.003(3) -0.013(3) C18 0.050(5) 0.037(4) 0.033(4) 0.007(3) -0.016(3) 0.000(3) C19 0.090(7) 0.038(5) 0.043(5) 0.000(4) -0.019(5) -0.013(5) C20 0.065(6) 0.054(6) 0.065(6) 0.012(5) -0.009(5) -0.019(5) C21 0.047(5) 0.084(8) 0.066(6) 0.022(6) -0.006(5) -0.025(5) C22 0.041(5) 0.055(5) 0.062(6) 0.000(4) 0.003(4) -0.010(4) C23 0.059(5) 0.032(4) 0.035(4) -0.005(3) 0.002(4) 0.009(3) C24 0.045(4) 0.030(4) 0.035(4) -0.007(3) -0.002(3) 0.003(3) C25 0.045(5) 0.051(5) 0.043(4) -0.010(4) 0.006(4) 0.015(4) C26 0.038(4) 0.060(5) 0.045(5) -0.010(4) -0.003(4) 0.012(4) C27 0.039(4) 0.034(4) 0.029(4) -0.003(3) -0.001(3) 0.000(3) C28 0.037(4) 0.042(4) 0.038(4) 0.002(3) 0.007(3) 0.006(3) C29 0.047(4) 0.041(4) 0.038(4) 0.003(3) 0.004(3) 0.016(3) C30 0.038(4) 0.032(4) 0.037(4) 0.003(3) 0.003(3) 0.000(3) C31 0.027(4) 0.040(4) 0.045(4) -0.003(3) 0.012(3) -0.001(3) C32 0.049(5) 0.045(5) 0.044(5) -0.005(4) -0.006(4) 0.005(4) C33 0.037(4) 0.046(5) 0.058(5) -0.012(4) 0.011(4) 0.002(3) C34 0.061(6) 0.050(5) 0.072(7) -0.021(5) 0.005(5) -0.006(4) C35 0.085(8) 0.084(8) 0.075(8) -0.036(6) -0.011(6) 0.002(6) C36 0.102(9) 0.087(8) 0.052(6) -0.015(6) -0.023(6) 0.023(7) C37 0.095(8) 0.054(6) 0.049(5) -0.009(4) -0.014(5) 0.017(5) C38 0.055(5) 0.030(4) 0.061(5) -0.001(4) 0.025(4) -0.002(3) C39 0.042(4) 0.035(4) 0.042(4) -0.001(3) 0.017(3) 0.003(3) C40 0.057(5) 0.052(5) 0.066(6) -0.008(4) 0.029(5) 0.013(4) C41 0.046(5) 0.062(6) 0.057(5) -0.010(4) 0.021(4) -0.009(4) C42 0.044(4) 0.047(4) 0.033(4) -0.005(3) 0.011(3) 0.008(4) C43 0.068(6) 0.037(4) 0.058(5) -0.006(4) 0.022(5) 0.012(4) C44 0.065(6) 0.040(5) 0.077(7) 0.000(4) 0.038(5) -0.004(4) C45 0.050(5) 0.065(6) 0.029(4) -0.004(4) 0.006(4) 0.007(4) C46 0.035(4) 0.043(4) 0.032(4) -0.003(3) 0.009(3) 0.004(3) C47 0.045(5) 0.052(5) 0.041(4) 0.006(4) 0.012(4) 0.005(4) C48 0.043(5) 0.071(6) 0.048(5) 0.007(4) 0.016(4) 0.004(4) C49 0.052(6) 0.121(9) 0.066(7) 0.031(6) 0.025(5) 0.021(6) C50 0.062(7) 0.142(11) 0.089(8) 0.036(8) 0.055(7) 0.019(7) C51 0.076(8) 0.142(11) 0.061(7) 0.043(7) 0.044(6) 0.036(7) C52 0.078(7) 0.092(8) 0.033(5) 0.009(5) 0.013(5) 0.015(6) C53 0.026(4) 0.083(7) 0.042(5) 0.005(4) 0.002(3) -0.007(4) C54 0.031(4) 0.057(5) 0.037(4) 0.006(4) -0.001(3) -0.005(3) C55 0.036(4) 0.083(7) 0.047(5) -0.014(4) 0.012(4) -0.019(4) C56 0.036(4) 0.074(6) 0.048(5) -0.002(4) 0.012(4) 0.000(4) C57 0.047(5) 0.064(6) 0.029(4) 0.005(4) 0.003(3) -0.001(4) C58 0.046(5) 0.058(6) 0.069(6) 0.017(5) 0.008(4) -0.004(4) C59 0.039(5) 0.061(6) 0.070(6) 0.009(5) 0.012(4) -0.004(4) C60 0.056(6) 0.073(7) 0.038(4) 0.011(4) 0.006(4) 0.005(5) C61 0.033(4) 0.040(4) 0.043(4) 0.005(3) -0.001(3) 0.001(3) C62 0.035(4) 0.042(4) 0.039(4) -0.001(3) 0.004(3) 0.008(3) C63 0.040(4) 0.031(4) 0.043(4) 0.010(3) 0.003(3) 0.003(3) C64 0.029(4) 0.055(5) 0.033(4) 0.001(3) 0.004(3) -0.006(3) C65 0.037(4) 0.042(4) 0.042(4) 0.010(3) 0.012(3) -0.004(3) C66 0.037(4) 0.054(5) 0.037(4) 0.007(4) 0.012(3) 0.008(3) N1 0.032(3) 0.031(3) 0.041(3) 0.003(3) 0.008(3) -0.003(2) N2 0.038(3) 0.032(3) 0.042(4) 0.001(3) -0.007(3) 0.004(3) N3 0.031(3) 0.037(3) 0.043(4) -0.005(3) 0.001(3) -0.003(3) N4 0.043(4) 0.033(3) 0.033(3) -0.003(3) -0.002(3) 0.008(3) N5 0.053(4) 0.030(3) 0.037(3) -0.003(3) -0.007(3) 0.002(3) N6 0.038(3) 0.030(3) 0.053(4) -0.004(3) 0.012(3) -0.001(3) N7 0.034(3) 0.045(3) 0.031(3) -0.002(3) 0.008(3) 0.007(3) N8 0.034(3) 0.061(4) 0.038(4) 0.003(3) 0.010(3) -0.006(3) N9 0.031(3) 0.036(3) 0.045(4) 0.009(3) 0.008(3) 0.002(3) N10 0.028(3) 0.048(4) 0.030(3) 0.005(3) 0.003(2) 0.006(3) O1 0.054(3) 0.043(3) 0.061(4) -0.009(3) 0.016(3) -0.001(3) O2 0.040(3) 0.044(3) 0.058(3) -0.011(3) 0.015(3) -0.004(2) O1W 0.068(4) 0.064(4) 0.056(4) 0.020(3) 0.003(3) 0.015(3) O3 0.039(3) 0.055(3) 0.038(3) 0.007(2) 0.002(2) 0.007(2) O2W 0.075(5) 0.089(5) 0.053(4) -0.012(3) 0.008(3) 0.008(4) O4 0.038(3) 0.051(3) 0.043(3) -0.002(2) 0.001(2) 0.011(2) O5 0.059(4) 0.059(4) 0.061(4) 0.004(3) 0.023(3) 0.016(3) O6 0.055(4) 0.083(5) 0.077(5) -0.040(4) 0.032(3) -0.009(3) O7 0.057(4) 0.065(4) 0.092(5) 0.000(4) 0.024(4) -0.001(3) O8 0.060(4) 0.092(6) 0.085(5) 0.005(4) 0.027(4) 0.012(4) Zn1 0.0321(4) 0.0339(4) 0.0353(4) 0.0014(3) 0.0043(3) 0.0025(3) Zn2 0.0490(6) 0.0503(6) 0.0616(7) -0.0019(5) 0.0226(5) -0.0018(4) Br1 0.0620(6) 0.0807(8) 0.1064(9) 0.0246(6) 0.0399(6) 0.0087(5) Br2 0.0725(7) 0.0610(6) 0.0952(8) 0.0109(6) 0.0416(6) 0.0091(5) Br3 0.0623(6) 0.0955(8) 0.0705(7) 0.0085(6) 0.0152(5) -0.0168(6) Br4 0.0817(8) 0.0781(8) 0.1107(10) -0.0409(7) 0.0367(7) -0.0221(6) Eu1 0.0335(2) 0.0416(2) 0.0329(2) 0.00067(16) 0.00678(14) 0.00838(16) Tb1 0.0335(2) 0.0416(2) 0.0329(2) 0.00067(16) 0.00678(14) 0.00838(16) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.316(9) . ? C1 N2 1.359(9) . ? C1 C61 1.506(10) . ? C2 C7 1.392(11) . ? C2 N1 1.407(9) . ? C2 C3 1.436(11) . ? C3 N2 1.372(10) . ? C3 C4 1.377(11) . ? C4 C5 1.334(14) . ? C5 C6 1.429(15) . ? C6 C7 1.399(13) . ? C8 N2 1.480(9) . ? C8 C9 1.502(10) . ? C9 C14 1.367(11) . ? C9 C10 1.379(11) . ? C10 C11 1.372(12) . ? C11 C12 1.374(11) . ? C12 C13 1.396(11) . ? C12 C15 1.499(11) . ? C13 C14 1.394(11) . ? C15 O2 1.251(9) 3_645 ? C15 O1 1.287(9) . ? C16 N4 1.335(9) . ? C16 N3 1.318(9) . ? C16 C62 1.507(10) . ? C17 C18 1.382(11) . ? C17 N3 1.392(9) . ? C17 C22 1.397(11) . ? C18 N4 1.366(10) . ? C18 C19 1.437(11) . ? C19 C20 1.362(13) . ? C20 C21 1.365(14) . ? C21 C22 1.406(12) . ? C23 N4 1.471(9) . ? C23 C24 1.519(10) . ? C24 C25 1.408(10) . ? C24 C29 1.378(10) . ? C25 C26 1.366(11) . ? C26 C27 1.371(10) . ? C27 C28 1.384(10) . ? C27 C30 1.507(10) 1_565 ? C28 C29 1.387(10) . ? C30 O3 1.241(9) . ? C30 O4 1.263(9) 3_645 ? C30 C27 1.507(10) 1_545 ? C30 Eu1 2.942(7) . ? C31 N6 1.338(9) 3_745 ? C31 N5 1.334(9) . ? C31 C63 1.493(10) . ? C32 C37 1.367(12) . ? C32 C33 1.396(11) . ? C32 N5 1.413(9) 3_745 ? C33 N6 1.382(10) . ? C33 C34 1.370(11) . ? C34 C35 1.387(15) . ? C35 C36 1.433(15) . ? C36 C37 1.379(13) . ? C38 N6 1.466(9) . ? C38 C39 1.505(10) . ? C39 C40 1.382(11) . ? C39 C44 1.364(11) . ? C40 C41 1.417(11) . ? C41 C42 1.387(11) . ? C42 C43 1.373(12) . ? C42 C45 1.462(11) . ? C43 C44 1.387(12) . ? C45 O5 1.242(10) . ? C45 O6 1.284(10) . ? C45 Eu1 2.851(9) . ? C46 N7 1.318(9) . ? C46 N8 1.355(9) . ? C46 C64 1.496(10) . ? C47 C52 1.398(11) . ? C47 C48 1.401(11) . ? C47 N7 1.371(10) . ? C48 C49 1.402(12) . ? C48 N8 1.372(10) . ? C49 C50 1.399(15) . ? C50 C51 1.366(15) . ? C51 C52 1.397(14) . ? C53 N8 1.475(10) . ? C53 C54 1.461(11) . ? C54 C59 1.373(11) . ? C54 C55 1.388(11) . ? C55 C56 1.385(12) . ? C56 C57 1.405(12) . ? C57 C58 1.383(11) . ? C57 C60 1.497(12) . ? C58 C59 1.395(12) . ? C60 O8 1.226(11) . ? C60 O7 1.286(11) . ? C61 N9 1.468(9) . ? C62 N9 1.465(9) . ? C63 N10 1.462(9) . ? C64 N10 1.503(8) . ? C65 N9 1.479(9) . ? C65 C66 1.519(10) . ? C66 N10 1.477(9) . ? N1 Zn1 2.069(6) . ? N3 Zn1 2.157(6) . ? N5 C32 1.413(9) 3_745 ? N5 Zn1 2.099(6) . ? N6 C31 1.338(9) 3_745 ? N7 Zn1 2.093(6) . ? N9 Zn1 2.286(6) . ? N10 Zn1 2.289(6) . ? O1 Eu1 2.363(5) . ? O2 C15 1.251(9) 3_645 ? O2 Eu1 2.349(6) . ? O1W Eu1 2.483(6) . ? O3 Eu1 2.416(5) . ? O2W Eu1 2.582(6) . ? O4 C30 1.263(9) 3_645 ? O4 Eu1 2.352(5) . ? O4 Tb1 2.730(5) 3_645 ? O4 Eu1 2.730(5) 3_645 ? O5 Eu1 2.537(6) . ? O6 Eu1 2.430(6) . ? Zn2 Br2 2.3926(15) . ? Zn2 Br1 2.3953(14) . ? Zn2 Br4 2.3984(15) . ? Zn2 Br3 2.4157(15) . ? Eu1 O4 2.730(5) 3_645 ? Eu1 Tb1 3.9621(7) 3_645 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 N2 113.2(6) . . ? N1 C1 C61 121.7(6) . . ? N2 C1 C61 125.1(7) . . ? C7 C2 N1 131.3(8) . . ? C7 C2 C3 119.9(8) . . ? N1 C2 C3 108.7(7) . . ? N2 C3 C4 134.1(8) . . ? N2 C3 C2 104.6(6) . . ? C4 C3 C2 121.3(8) . . ? C5 C4 C3 118.8(10) . . ? C4 C5 C6 122.1(10) . . ? C7 C6 C5 120.3(10) . . ? C6 C7 C2 117.5(9) . . ? N2 C8 C9 110.3(6) . . ? C14 C9 C10 117.3(7) . . ? C14 C9 C8 120.8(7) . . ? C10 C9 C8 121.9(8) . . ? C11 C10 C9 122.8(8) . . ? C10 C11 C12 119.8(8) . . ? C13 C12 C11 118.5(7) . . ? C13 C12 C15 119.8(7) . . ? C11 C12 C15 121.7(7) . . ? C12 C13 C14 120.1(8) . . ? C9 C14 C13 121.3(8) . . ? O2 C15 O1 126.3(8) 3_645 . ? O2 C15 C12 118.0(7) 3_645 . ? O1 C15 C12 115.6(8) . . ? N4 C16 N3 113.1(7) . . ? N4 C16 C62 123.8(7) . . ? N3 C16 C62 123.1(7) . . ? C18 C17 N3 107.9(7) . . ? C18 C17 C22 121.8(7) . . ? N3 C17 C22 130.3(7) . . ? N4 C18 C17 107.1(6) . . ? N4 C18 C19 131.3(8) . . ? C17 C18 C19 121.6(8) . . ? C20 C19 C18 115.5(9) . . ? C21 C20 C19 123.0(9) . . ? C20 C21 C22 122.8(9) . . ? C17 C22 C21 115.3(9) . . ? N4 C23 C24 111.6(6) . . ? C25 C24 C29 118.1(7) . . ? C25 C24 C23 118.0(7) . . ? C29 C24 C23 123.8(7) . . ? C26 C25 C24 120.1(7) . . ? C25 C26 C27 121.8(7) . . ? C28 C27 C26 118.6(7) . . ? C28 C27 C30 118.8(7) . 1_565 ? C26 C27 C30 122.5(7) . 1_565 ? C27 C28 C29 120.4(7) . . ? C24 C29 C28 120.9(7) . . ? O3 C30 O4 120.8(7) . 3_645 ? O3 C30 C27 119.8(7) . 1_545 ? O4 C30 C27 119.3(7) 3_645 1_545 ? O3 C30 Eu1 53.4(4) . . ? O4 C30 Eu1 67.9(4) 3_645 . ? C27 C30 Eu1 169.2(5) 1_545 . ? N6 C31 N5 113.2(6) 3_745 . ? N6 C31 C63 124.6(7) 3_745 . ? N5 C31 C63 122.2(6) . . ? C37 C32 C33 120.6(8) . . ? C37 C32 N5 130.8(8) . 3_745 ? C33 C32 N5 108.6(7) . 3_745 ? N6 C33 C32 106.1(7) . . ? N6 C33 C34 130.9(8) . . ? C32 C33 C34 122.9(8) . . ? C35 C34 C33 116.9(9) . . ? C36 C35 C34 120.7(9) . . ? C35 C36 C37 120.3(10) . . ? C36 C37 C32 118.6(9) . . ? N6 C38 C39 111.1(6) . . ? C40 C39 C44 117.6(7) . . ? C40 C39 C38 120.7(7) . . ? C44 C39 C38 121.7(7) . . ? C39 C40 C41 121.8(8) . . ? C42 C41 C40 119.0(8) . . ? C43 C42 C41 118.5(7) . . ? C43 C42 C45 123.3(8) . . ? C41 C42 C45 118.3(8) . . ? C44 C43 C42 121.5(8) . . ? C43 C44 C39 121.6(8) . . ? O5 C45 O6 120.8(8) . . ? O5 C45 C42 120.4(8) . . ? O6 C45 C42 118.7(8) . . ? O5 C45 Eu1 62.8(5) . . ? O6 C45 Eu1 58.1(4) . . ? C42 C45 Eu1 172.3(6) . . ? N7 C46 N8 112.0(6) . . ? N7 C46 C64 121.9(6) . . ? N8 C46 C64 126.1(6) . . ? C52 C47 C48 120.8(8) . . ? C52 C47 N7 130.6(8) . . ? C48 C47 N7 108.6(7) . . ? C49 C48 N8 132.1(8) . . ? C49 C48 C47 121.9(8) . . ? N8 C48 C47 106.0(7) . . ? C48 C49 C50 115.4(9) . . ? C51 C50 C49 123.5(9) . . ? C52 C51 C50 120.9(9) . . ? C51 C52 C47 117.4(9) . . ? N8 C53 C54 112.3(7) . . ? C59 C54 C55 118.8(8) . . ? C59 C54 C53 119.1(7) . . ? C55 C54 C53 122.1(7) . . ? C54 C55 C56 121.5(8) . . ? C55 C56 C57 118.9(8) . . ? C58 C57 C56 119.6(8) . . ? C58 C57 C60 121.3(8) . . ? C56 C57 C60 119.1(8) . . ? C57 C58 C59 119.9(8) . . ? C54 C59 C58 121.0(8) . . ? O8 C60 O7 125.1(9) . . ? O8 C60 C57 122.4(9) . . ? O7 C60 C57 112.5(8) . . ? N9 C61 C1 107.2(6) . . ? N9 C62 C16 112.5(6) . . ? N10 C63 C31 112.8(6) . . ? C46 C64 N10 107.6(6) . . ? N9 C65 C66 111.2(6) . . ? N10 C66 C65 109.3(6) . . ? C1 N1 C2 105.2(6) . . ? C1 N1 Zn1 112.9(5) . . ? C2 N1 Zn1 141.9(5) . . ? C1 N2 C3 108.3(6) . . ? C1 N2 C8 126.3(7) . . ? C3 N2 C8 125.2(6) . . ? C16 N3 C17 105.3(6) . . ? C16 N3 Zn1 112.5(5) . . ? C17 N3 Zn1 136.1(5) . . ? C16 N4 C18 106.6(6) . . ? C16 N4 C23 127.0(6) . . ? C18 N4 C23 124.5(6) . . ? C31 N5 C32 104.6(6) . 3_745 ? C31 N5 Zn1 115.3(5) . . ? C32 N5 Zn1 138.7(5) 3_745 . ? C31 N6 C33 107.5(6) 3_745 . ? C31 N6 C38 127.1(7) 3_745 . ? C33 N6 C38 123.1(6) . . ? C46 N7 C47 106.5(6) . . ? C46 N7 Zn1 112.6(5) . . ? C47 N7 Zn1 140.4(5) . . ? C46 N8 C48 107.0(6) . . ? C46 N8 C53 128.6(6) . . ? C48 N8 C53 124.3(6) . . ? C61 N9 C65 115.3(6) . . ? C61 N9 C62 109.6(5) . . ? C65 N9 C62 112.3(6) . . ? C61 N9 Zn1 103.0(5) . . ? C65 N9 Zn1 106.2(4) . . ? C62 N9 Zn1 109.9(4) . . ? C63 N10 C66 111.7(6) . . ? C63 N10 C64 112.5(6) . . ? C66 N10 C64 113.2(6) . . ? C63 N10 Zn1 109.5(4) . . ? C66 N10 Zn1 107.1(4) . . ? C64 N10 Zn1 102.3(4) . . ? C15 O1 Eu1 134.5(5) . . ? C15 O2 Eu1 135.3(5) 3_645 . ? C30 O3 Eu1 102.3(4) . . ? C30 O4 Eu1 163.8(5) 3_645 . ? C30 O4 Tb1 86.7(4) 3_645 3_645 ? Eu1 O4 Tb1 102.20(18) . 3_645 ? C30 O4 Eu1 86.7(4) 3_645 3_645 ? Eu1 O4 Eu1 102.20(18) . 3_645 ? Tb1 O4 Eu1 0.0 3_645 3_645 ? C45 O5 Eu1 91.3(5) . . ? C45 O6 Eu1 95.2(5) . . ? N1 Zn1 N7 127.8(2) . . ? N1 Zn1 N5 94.1(2) . . ? N7 Zn1 N5 91.5(3) . . ? N1 Zn1 N3 91.6(2) . . ? N7 Zn1 N3 93.9(2) . . ? N5 Zn1 N3 167.4(3) . . ? N1 Zn1 N9 77.3(2) . . ? N7 Zn1 N9 154.2(2) . . ? N5 Zn1 N9 92.0(2) . . ? N3 Zn1 N9 78.2(2) . . ? N1 Zn1 N10 154.7(2) . . ? N7 Zn1 N10 76.9(2) . . ? N5 Zn1 N10 78.5(2) . . ? N3 Zn1 N10 91.7(2) . . ? N9 Zn1 N10 78.8(2) . . ? Br2 Zn2 Br1 109.87(5) . . ? Br2 Zn2 Br4 110.05(6) . . ? Br1 Zn2 Br4 110.22(6) . . ? Br2 Zn2 Br3 109.62(6) . . ? Br1 Zn2 Br3 108.10(6) . . ? Br4 Zn2 Br3 108.94(6) . . ? O4 Eu1 O2 75.99(18) . . ? O4 Eu1 O1 78.93(18) . . ? O2 Eu1 O1 135.85(19) . . ? O4 Eu1 O3 126.66(18) . . ? O2 Eu1 O3 77.93(19) . . ? O1 Eu1 O3 89.04(19) . . ? O4 Eu1 O6 142.03(19) . . ? O2 Eu1 O6 82.3(2) . . ? O1 Eu1 O6 135.8(2) . . ? O3 Eu1 O6 77.1(2) . . ? O4 Eu1 O1W 83.2(2) . . ? O2 Eu1 O1W 137.8(2) . . ? O1 Eu1 O1W 72.7(2) . . ? O3 Eu1 O1W 141.9(2) . . ? O6 Eu1 O1W 92.9(2) . . ? O4 Eu1 O5 151.98(19) . . ? O2 Eu1 O5 130.75(18) . . ? O1 Eu1 O5 83.51(19) . . ? O3 Eu1 O5 74.21(19) . . ? O6 Eu1 O5 52.4(2) . . ? O1W Eu1 O5 70.7(2) . . ? O4 Eu1 O2W 78.4(2) . . ? O2 Eu1 O2W 70.7(2) . . ? O1 Eu1 O2W 137.5(2) . . ? O3 Eu1 O2W 133.1(2) . . ? O6 Eu1 O2W 65.1(2) . . ? O1W Eu1 O2W 69.4(2) . . ? O5 Eu1 O2W 101.0(2) . . ? O4 Eu1 O4 77.80(18) . 3_645 ? O2 Eu1 O4 69.91(17) . 3_645 ? O1 Eu1 O4 69.63(18) . 3_645 ? O3 Eu1 O4 49.61(16) . 3_645 ? O6 Eu1 O4 123.1(2) . 3_645 ? O1W Eu1 O4 140.26(18) . 3_645 ? O5 Eu1 O4 116.10(18) . 3_645 ? O2W Eu1 O4 137.7(2) . 3_645 ? O4 Eu1 C45 159.8(2) . . ? O2 Eu1 C45 106.8(2) . . ? O1 Eu1 C45 109.2(2) . . ? O3 Eu1 C45 72.9(2) . . ? O6 Eu1 C45 26.7(2) . . ? O1W Eu1 C45 81.8(2) . . ? O5 Eu1 C45 25.8(2) . . ? O2W Eu1 C45 83.7(2) . . ? O4 Eu1 C45 122.24(19) 3_645 . ? O4 Eu1 C30 102.5(2) . . ? O2 Eu1 C30 70.66(19) . . ? O1 Eu1 C30 80.2(2) . . ? O3 Eu1 C30 24.34(19) . . ? O6 Eu1 C30 99.1(2) . . ? O1W Eu1 C30 150.7(2) . . ? O5 Eu1 C30 95.8(2) . . ? O2W Eu1 C30 139.8(2) . . ? O4 Eu1 C30 25.38(18) 3_645 . ? C45 Eu1 C30 97.2(2) . . ? O4 Eu1 Tb1 42.33(13) . 3_645 ? O2 Eu1 Tb1 67.64(13) . 3_645 ? O1 Eu1 Tb1 69.28(14) . 3_645 ? O3 Eu1 Tb1 84.72(13) . 3_645 ? O6 Eu1 Tb1 147.59(18) . 3_645 ? O1W Eu1 Tb1 117.35(15) . 3_645 ? O5 Eu1 Tb1 145.81(14) . 3_645 ? O2W Eu1 Tb1 112.97(16) . 3_645 ? O4 Eu1 Tb1 35.47(11) 3_645 3_645 ? C45 Eu1 Tb1 157.61(16) . 3_645 ? C30 Eu1 Tb1 60.39(15) . 3_645 ? _diffrn_measured_fraction_theta_max 0.968 _diffrn_reflns_theta_full 27.73 _diffrn_measured_fraction_theta_full 0.968 _refine_diff_density_max 2.242 _refine_diff_density_min -1.755 _refine_diff_density_rms 0.156 data_ifmc-23 _database_code_depnum_ccdc_archive 'CCDC 879888' #TrackingRef 'IFMC-21-25.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C66 H59 Br4 Eu0.50 N10 O11 Tb0.50 Zn2' _chemical_formula_sum 'C66 H59 Br4 Eu0.50 N10 O11 Tb0.50 Zn2' _chemical_formula_weight 1774.05 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' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 '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' Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/n _symmetry_space_group_name_Hall -P2yn 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 15.6800(9) _cell_length_b 13.5150(8) _cell_length_c 33.051(2) _cell_angle_alpha 90.000(9) _cell_angle_beta 99.786(8) _cell_angle_gamma 90.000(9) _cell_volume 6902.1(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.707 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3508 _exptl_absorpt_coefficient_mu 4.026 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4326 _exptl_absorpt_correction_T_max 0.5310 _exptl_absorpt_process_details 'SADABS(Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX CCD area-detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 39658 _diffrn_reflns_av_R_equivalents 0.0447 _diffrn_reflns_av_sigmaI/netI 0.0654 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_theta_min 1.55 _diffrn_reflns_theta_max 27.06 _reflns_number_total 15047 _reflns_number_gt 8969 _reflns_threshold_expression >2\s(I) _computing_data_collection 'SMART (Bruker, 1997)' _computing_cell_refinement 'SMART (Bruker, 1997)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97(Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-PLUS (Sheldrick, 1990)' _computing_publication_material SHELXL-97 _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^ > 2\s(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^)+(0.0847P)^2^+2.1312P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 15047 _refine_ls_number_parameters 847 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1005 _refine_ls_R_factor_gt 0.0517 _refine_ls_wR_factor_ref 0.1638 _refine_ls_wR_factor_gt 0.1424 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.044 _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 C1 C -0.2757(4) 0.5567(4) 0.90236(17) 0.0343(13) Uani 1 1 d . . . C2 C -0.3590(4) 0.6299(4) 0.93928(19) 0.0415(15) Uani 1 1 d . . . C3 C -0.2736(4) 0.6497(4) 0.95768(19) 0.0421(15) Uani 1 1 d . . . C4 C -0.2539(5) 0.7091(5) 0.9924(2) 0.060(2) Uani 1 1 d . . . H4 H -0.1969 0.7222 1.0043 0.072 Uiso 1 1 calc R . . C5 C -0.3212(6) 0.7469(6) 1.0082(2) 0.075(2) Uani 1 1 d . . . H5 H -0.3102 0.7860 1.0316 0.089 Uiso 1 1 calc R . . C6 C -0.4072(6) 0.7285(6) 0.9898(3) 0.077(3) Uani 1 1 d . . . H6 H -0.4516 0.7566 1.0013 0.093 Uiso 1 1 calc R . . C7 C -0.4282(5) 0.6696(6) 0.9551(2) 0.0574(19) Uani 1 1 d . . . H7 H -0.4853 0.6574 0.9432 0.069 Uiso 1 1 calc R . . C8 C -0.1266(4) 0.5982(5) 0.9415(2) 0.0438(15) Uani 1 1 d . . . H8A H -0.1040 0.6454 0.9627 0.053 Uiso 1 1 calc R . . H8B H -0.1044 0.6156 0.9168 0.053 Uiso 1 1 calc R . . C9 C -0.0963(4) 0.4948(5) 0.95508(19) 0.0393(14) Uani 1 1 d . . . C10 C -0.0427(4) 0.4435(5) 0.9345(2) 0.0507(17) Uani 1 1 d . . . H10 H -0.0238 0.4721 0.9120 0.061 Uiso 1 1 calc R . . C11 C -0.0159(4) 0.3482(5) 0.9468(2) 0.0504(17) Uani 1 1 d . . . H11 H 0.0210 0.3137 0.9327 0.060 Uiso 1 1 calc R . . C12 C -0.0445(4) 0.3043(5) 0.98071(18) 0.0409(15) Uani 1 1 d . . . C13 C -0.0972(4) 0.3590(6) 1.0017(2) 0.0519(18) Uani 1 1 d . . . H13 H -0.1162 0.3318 1.0244 0.062 Uiso 1 1 calc R . . C14 C -0.1218(4) 0.4533(6) 0.9892(2) 0.0522(17) Uani 1 1 d . . . H14 H -0.1562 0.4898 1.0041 0.063 Uiso 1 1 calc R . . C15 C -0.0189(4) 0.2001(5) 0.9933(2) 0.0448(16) Uani 1 1 d . . . C16 C 0.3892(4) 0.3386(4) 1.18818(16) 0.0345(13) Uani 1 1 d . . . C17 C 0.5183(4) 0.2975(4) 1.18230(18) 0.0385(14) Uani 1 1 d . . . C18 C 0.4791(4) 0.2145(5) 1.19400(17) 0.0400(15) Uani 1 1 d . . . C19 C 0.5210(5) 0.1220(5) 1.1997(2) 0.0548(19) Uani 1 1 d . . . H19 H 0.4940 0.0664 1.2083 0.066 Uiso 1 1 calc R . . C20 C 0.6031(6) 0.1192(6) 1.1919(2) 0.065(2) Uani 1 1 d . . . H20 H 0.6330 0.0595 1.1950 0.078 Uiso 1 1 calc R . . C21 C 0.6438(5) 0.2003(6) 1.1797(2) 0.063(2) Uani 1 1 d . . . H21 H 0.7000 0.1937 1.1745 0.075 Uiso 1 1 calc R . . C22 C 0.6043(4) 0.2926(5) 1.1746(2) 0.0515(17) Uani 1 1 d . . . H22 H 0.6327 0.3478 1.1666 0.062 Uiso 1 1 calc R . . C23 C 0.3254(4) 0.1748(5) 1.20145(17) 0.0434(15) Uani 1 1 d . . . H23A H 0.2811 0.2095 1.2131 0.052 Uiso 1 1 calc R . . H23B H 0.3467 0.1210 1.2198 0.052 Uiso 1 1 calc R . . C24 C 0.2856(4) 0.1325(4) 1.15945(17) 0.0352(14) Uani 1 1 d . . . C25 C 0.2156(4) 0.0676(5) 1.15710(19) 0.0465(16) Uani 1 1 d . . . H25 H 0.1966 0.0476 1.1810 0.056 Uiso 1 1 calc R . . C26 C 0.1747(4) 0.0331(5) 1.11979(19) 0.0451(16) Uani 1 1 d . . . H26 H 0.1271 -0.0084 1.1187 0.054 Uiso 1 1 calc R . . C27 C 0.2026(4) 0.0586(4) 1.08385(17) 0.0325(13) Uani 1 1 d . . . C28 C 0.2742(4) 0.1177(4) 1.08641(17) 0.0377(14) Uani 1 1 d . . . H28 H 0.2961 0.1322 1.0627 0.045 Uiso 1 1 calc R . . C29 C 0.3144(4) 0.1561(4) 1.12328(17) 0.0394(14) Uani 1 1 d . . . H29 H 0.3614 0.1984 1.1239 0.047 Uiso 1 1 calc R . . C30 C 0.1538(4) 0.0285(4) 1.04282(19) 0.0389(14) Uani 1 1 d . . . C31 C 0.6078(4) 0.5624(4) 1.18153(17) 0.0347(13) Uani 1 1 d . . . C32 C 0.6353(4) 0.5324(5) 1.12095(19) 0.0428(15) Uani 1 1 d . . . C33 C 0.7148(4) 0.5490(5) 1.14577(19) 0.0449(16) Uani 1 1 d . . . C34 C 0.7916(5) 0.5438(7) 1.1310(2) 0.066(2) Uani 1 1 d . . . H34 H 0.8447 0.5517 1.1481 0.079 Uiso 1 1 calc R . . C35 C 0.7855(6) 0.5263(7) 1.0897(3) 0.088(3) Uani 1 1 d . . . H35 H 0.8363 0.5232 1.0788 0.106 Uiso 1 1 calc R . . C36 C 0.7078(6) 0.5132(7) 1.0637(3) 0.081(3) Uani 1 1 d . . . H36 H 0.7069 0.5041 1.0358 0.097 Uiso 1 1 calc R . . C37 C 0.6310(5) 0.5136(6) 1.0792(2) 0.060(2) Uani 1 1 d . . . H37 H 0.5783 0.5017 1.0622 0.071 Uiso 1 1 calc R . . C38 C 0.7597(4) 0.5986(5) 1.21988(19) 0.0442(16) Uani 1 1 d . . . H38A H 0.8068 0.5512 1.2239 0.053 Uiso 1 1 calc R . . H38B H 0.7331 0.5983 1.2443 0.053 Uiso 1 1 calc R . . C39 C 0.7948(4) 0.6996(5) 1.21401(18) 0.0414(15) Uani 1 1 d . . . C40 C 0.7430(4) 0.7808(5) 1.2151(2) 0.0521(18) Uani 1 1 d . . . H40 H 0.6873 0.7727 1.2208 0.063 Uiso 1 1 calc R . . C41 C 0.7719(4) 0.8739(5) 1.2080(2) 0.0523(18) Uani 1 1 d . . . H41 H 0.7362 0.9284 1.2092 0.063 Uiso 1 1 calc R . . C42 C 0.8546(4) 0.8870(5) 1.19892(18) 0.0450(16) Uani 1 1 d . . . C43 C 0.9088(4) 0.8060(5) 1.1993(2) 0.0492(17) Uani 1 1 d . . . H43 H 0.9651 0.8140 1.1944 0.059 Uiso 1 1 calc R . . C44 C 0.8786(4) 0.7136(5) 1.20691(19) 0.0450(16) Uani 1 1 d . . . H44 H 0.9151 0.6593 1.2073 0.054 Uiso 1 1 calc R . . C45 C 0.8845(5) 0.9875(5) 1.1868(2) 0.0526(18) Uani 1 1 d . . . C46 C 0.5720(4) 0.2767(4) 0.86000(19) 0.0366(14) Uani 1 1 d . . . C47 C 0.3736(4) 0.6885(5) 1.0768(2) 0.0451(16) Uani 1 1 d . . . C48 C 0.6173(4) 0.2080(5) 0.9200(2) 0.0414(15) Uani 1 1 d . . . C49 C 0.3573(5) 0.8540(6) 1.0470(2) 0.060(2) Uani 1 1 d . . . H49 H 0.3620 0.9224 1.0496 0.072 Uiso 1 1 calc R . . C50 C 0.3248(5) 0.8102(7) 1.0101(3) 0.077(3) Uani 1 1 d . . . H50 H 0.3058 0.8499 0.9874 0.092 Uiso 1 1 calc R . . C51 C 0.3196(6) 0.7071(7) 1.0059(2) 0.078(3) Uani 1 1 d . . . H51 H 0.3003 0.6796 0.9802 0.094 Uiso 1 1 calc R . . C52 C 0.3426(5) 0.6464(6) 1.0391(2) 0.069(2) Uani 1 1 d . . . H52 H 0.3374 0.5781 1.0363 0.083 Uiso 1 1 calc R . . C53 C 0.5473(4) 0.0934(4) 0.8645(2) 0.0453(16) Uani 1 1 d . . . H53A H 0.5886 0.0411 0.8733 0.054 Uiso 1 1 calc R . . H53B H 0.5351 0.0936 0.8347 0.054 Uiso 1 1 calc R . . C54 C 0.4647(4) 0.0745(4) 0.88120(18) 0.0392(14) Uani 1 1 d . . . C55 C 0.4014(4) 0.1462(5) 0.8789(2) 0.0517(17) Uani 1 1 d . . . H55 H 0.4115 0.2078 0.8682 0.062 Uiso 1 1 calc R . . C56 C 0.3218(4) 0.1291(5) 0.8924(2) 0.0511(17) Uani 1 1 d . . . H56 H 0.2804 0.1788 0.8908 0.061 Uiso 1 1 calc R . . C57 C 0.3069(4) 0.0366(5) 0.90800(17) 0.0381(14) Uani 1 1 d . . . C58 C 0.3703(4) -0.0356(5) 0.9106(2) 0.0487(17) Uani 1 1 d . . . H58 H 0.3609 -0.0974 0.9213 0.058 Uiso 1 1 calc R . . C59 C 0.4478(5) -0.0158(5) 0.8972(2) 0.0513(18) Uani 1 1 d . . . H59 H 0.4896 -0.0652 0.8991 0.062 Uiso 1 1 calc R . . C60 C 0.2233(5) 0.0182(6) 0.92159(18) 0.0499(18) Uani 1 1 d . . . C61 C 0.2464(4) 0.5038(4) 1.13054(18) 0.0381(14) Uani 1 1 d . . . H61A H 0.2393 0.5724 1.1221 0.046 Uiso 1 1 calc R . . H61B H 0.1913 0.4794 1.1361 0.046 Uiso 1 1 calc R . . C62 C 0.3080(4) 0.3971(4) 1.18652(19) 0.0398(14) Uani 1 1 d . . . H62A H 0.2601 0.3603 1.1711 0.048 Uiso 1 1 calc R . . H62B H 0.2963 0.4060 1.2142 0.048 Uiso 1 1 calc R . . C63 C 0.3151(4) 0.5764(5) 1.19756(18) 0.0389(14) Uani 1 1 d . . . H63A H 0.2725 0.5639 1.2151 0.047 Uiso 1 1 calc R . . H63B H 0.3003 0.6383 1.1832 0.047 Uiso 1 1 calc R . . C64 C 0.4035(4) 0.5846(5) 1.22345(17) 0.0383(14) Uani 1 1 d . . . H64A H 0.4032 0.6366 1.2437 0.046 Uiso 1 1 calc R . . H64B H 0.4180 0.5228 1.2380 0.046 Uiso 1 1 calc R . . C65 C 0.5584(3) 0.5761(5) 1.21571(17) 0.0357(13) Uani 1 1 d . . . H65A H 0.5569 0.5147 1.2308 0.043 Uiso 1 1 calc R . . H65B H 0.5858 0.6263 1.2345 0.043 Uiso 1 1 calc R . . C66 C 0.4652(4) 0.7119(4) 1.18414(18) 0.0388(14) Uani 1 1 d . . . H66A H 0.4302 0.7490 1.2004 0.047 Uiso 1 1 calc R . . H66B H 0.5231 0.7397 1.1891 0.047 Uiso 1 1 calc R . . N1 N 0.3578(3) 0.4291(3) 1.09563(14) 0.0345(11) Uani 1 1 d . . . N2 N -0.2217(3) 0.6032(4) 0.93343(15) 0.0393(12) Uani 1 1 d . . . N3 N 0.4608(3) 0.3757(3) 1.17850(15) 0.0354(11) Uani 1 1 d . . . N4 N 0.3960(3) 0.2425(3) 1.19833(14) 0.0356(11) Uani 1 1 d . . . N5 N 0.5699(3) 0.5389(4) 1.14446(14) 0.0351(11) Uani 1 1 d . . . N6 N 0.6958(3) 0.5689(4) 1.18446(14) 0.0394(12) Uani 1 1 d . . . N7 N 0.4030(3) 0.6472(4) 1.11534(14) 0.0381(12) Uani 1 1 d . . . N8 N 0.5840(3) 0.1891(3) 0.87945(15) 0.0364(11) Uani 1 1 d . . . N9 N 0.3130(3) 0.4950(3) 1.16732(14) 0.0333(11) Uani 1 1 d . . . N10 N 0.4694(3) 0.6070(4) 1.19764(13) 0.0321(11) Uani 1 1 d . . . O1 O 0.0400(3) 0.1612(3) 0.97685(14) 0.0503(11) Uani 1 1 d . . . O2 O -0.0584(3) 0.1612(3) 1.01953(14) 0.0530(12) Uani 1 1 d . . . O1W O 0.0236(3) -0.0980(4) 0.89539(14) 0.0635(14) Uani 1 1 d . . . O3 O 0.0757(3) 0.0022(3) 1.03904(13) 0.0475(11) Uani 1 1 d . . . O2W O 0.0046(5) 0.1118(5) 0.8941(2) 0.107(2) Uani 1 1 d . . . O4 O 0.1916(3) 0.0305(3) 1.01232(13) 0.0453(11) Uani 1 1 d . . . O3W O 0.8543(5) 1.2217(6) 1.1503(4) 0.207(6) Uani 1 1 d . . . O5 O 0.9561(3) 0.9997(4) 1.17759(17) 0.0680(15) Uani 1 1 d . . . O6 O 0.8267(3) 1.0572(4) 1.18574(16) 0.0636(13) Uani 1 1 d . . . O7 O 0.1713(3) 0.0895(4) 0.92229(16) 0.0708(16) Uani 1 1 d . . . O8 O 0.2040(3) -0.0671(4) 0.93276(14) 0.0535(12) Uani 1 1 d . . . Zn1 Zn 0.43858(4) 0.50713(5) 1.14120(2) 0.03220(16) Uani 1 1 d . . . Zn2 Zn 0.43765(5) 0.90861(6) 0.28682(3) 0.0507(2) Uani 1 1 d . . . Br1 Br 0.32260(5) 0.88289(7) 0.22926(3) 0.0737(3) Uani 1 1 d . . . Br2 Br 0.57328(5) 0.88276(7) 0.26450(3) 0.0828(3) Uani 1 1 d . . . Br3 Br 0.42948(5) 1.07340(6) 0.31219(3) 0.0695(2) Uani 1 1 d . . . Br4 Br 0.42181(6) 0.79146(7) 0.33975(3) 0.0836(3) Uani 1 1 d . . . Eu1 Eu 0.072531(19) 0.00130(2) 0.957156(9) 0.03959(11) Uani 0.50 1 d P . . Tb1 Tb 0.072531(19) 0.00130(2) 0.957156(9) 0.03959(11) 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 C1 0.037(3) 0.028(3) 0.036(3) 0.000(3) 0.001(3) -0.004(3) C2 0.048(4) 0.035(3) 0.041(4) -0.001(3) 0.006(3) 0.000(3) C3 0.051(4) 0.035(3) 0.039(4) -0.005(3) 0.002(3) -0.006(3) C4 0.079(6) 0.058(5) 0.037(4) -0.006(3) -0.008(4) -0.016(4) C5 0.100(7) 0.069(6) 0.055(5) -0.024(4) 0.013(5) -0.001(5) C6 0.100(7) 0.066(6) 0.071(6) -0.022(4) 0.031(5) 0.007(5) C7 0.060(5) 0.060(5) 0.054(4) -0.015(4) 0.014(4) 0.003(4) C8 0.035(4) 0.052(4) 0.042(4) 0.000(3) 0.001(3) -0.009(3) C9 0.029(3) 0.046(4) 0.040(3) -0.001(3) -0.004(3) -0.008(3) C10 0.050(4) 0.058(5) 0.045(4) 0.014(3) 0.011(3) -0.001(3) C11 0.045(4) 0.056(4) 0.053(4) 0.007(3) 0.019(3) -0.004(3) C12 0.032(3) 0.053(4) 0.037(3) 0.005(3) 0.002(3) -0.006(3) C13 0.048(4) 0.068(5) 0.041(4) 0.011(3) 0.010(3) -0.001(4) C14 0.053(4) 0.057(4) 0.050(4) 0.005(4) 0.017(3) 0.009(4) C15 0.040(4) 0.046(4) 0.046(4) 0.007(3) 0.001(3) -0.014(3) C16 0.035(3) 0.039(3) 0.026(3) -0.001(3) -0.002(3) -0.007(3) C17 0.036(3) 0.041(4) 0.034(3) -0.005(3) -0.007(3) 0.006(3) C18 0.046(4) 0.040(4) 0.028(3) -0.007(3) -0.011(3) 0.001(3) C19 0.071(5) 0.041(4) 0.042(4) -0.003(3) -0.019(4) 0.010(4) C20 0.075(6) 0.056(5) 0.055(5) -0.011(4) -0.016(4) 0.030(4) C21 0.044(4) 0.073(6) 0.067(5) -0.014(4) -0.001(4) 0.017(4) C22 0.038(4) 0.059(4) 0.054(4) -0.003(3) 0.000(3) 0.005(3) C23 0.059(4) 0.039(3) 0.031(3) 0.005(3) 0.002(3) -0.009(3) C24 0.040(3) 0.029(3) 0.031(3) 0.006(2) -0.008(3) -0.002(3) C25 0.051(4) 0.054(4) 0.035(3) 0.009(3) 0.009(3) -0.016(3) C26 0.037(4) 0.052(4) 0.043(4) 0.008(3) -0.004(3) -0.015(3) C27 0.031(3) 0.033(3) 0.032(3) 0.002(2) -0.002(3) 0.001(3) C28 0.039(3) 0.046(4) 0.027(3) 0.003(3) 0.001(3) -0.004(3) C29 0.041(4) 0.041(4) 0.035(3) -0.002(3) 0.003(3) -0.015(3) C30 0.044(4) 0.033(3) 0.037(3) 0.002(3) 0.000(3) -0.002(3) C31 0.032(3) 0.041(3) 0.032(3) 0.001(3) 0.005(3) -0.003(3) C32 0.041(4) 0.049(4) 0.040(4) -0.006(3) 0.012(3) -0.007(3) C33 0.042(4) 0.056(4) 0.040(4) -0.010(3) 0.016(3) -0.006(3) C34 0.039(4) 0.099(6) 0.063(5) -0.021(5) 0.018(4) -0.011(4) C35 0.060(6) 0.128(8) 0.090(7) -0.044(6) 0.049(5) -0.030(5) C36 0.069(6) 0.125(8) 0.058(5) -0.036(5) 0.038(5) -0.038(5) C37 0.064(5) 0.081(6) 0.034(4) -0.017(4) 0.012(3) -0.024(4) C38 0.027(3) 0.065(5) 0.039(4) -0.003(3) 0.003(3) 0.003(3) C39 0.028(3) 0.057(4) 0.038(3) 0.000(3) 0.001(3) 0.003(3) C40 0.031(4) 0.066(5) 0.059(4) -0.013(4) 0.006(3) 0.001(3) C41 0.038(4) 0.057(5) 0.064(5) -0.008(4) 0.014(3) 0.006(3) C42 0.045(4) 0.059(4) 0.030(3) -0.006(3) 0.003(3) 0.003(3) C43 0.032(4) 0.066(5) 0.050(4) 0.006(3) 0.011(3) 0.007(3) C44 0.032(3) 0.061(4) 0.043(4) 0.002(3) 0.009(3) 0.011(3) C45 0.058(5) 0.067(5) 0.032(3) -0.007(3) 0.004(3) -0.004(4) C46 0.025(3) 0.038(3) 0.046(4) -0.002(3) 0.005(3) -0.001(3) C47 0.038(4) 0.049(4) 0.043(4) 0.004(3) -0.007(3) -0.008(3) C48 0.033(3) 0.044(4) 0.047(4) 0.011(3) 0.005(3) 0.001(3) C49 0.062(5) 0.049(4) 0.068(5) 0.019(4) 0.010(4) 0.001(4) C50 0.074(6) 0.084(6) 0.063(5) 0.039(5) -0.015(5) -0.003(5) C51 0.093(7) 0.077(6) 0.053(5) 0.012(4) -0.019(5) -0.026(5) C52 0.095(6) 0.060(5) 0.041(4) 0.008(4) -0.021(4) -0.020(4) C53 0.050(4) 0.034(3) 0.056(4) -0.005(3) 0.023(3) 0.000(3) C54 0.046(4) 0.034(3) 0.038(3) -0.004(3) 0.010(3) -0.006(3) C55 0.055(4) 0.046(4) 0.057(4) 0.011(3) 0.018(4) -0.003(3) C56 0.047(4) 0.064(5) 0.046(4) 0.015(3) 0.019(3) 0.011(3) C57 0.041(4) 0.052(4) 0.023(3) 0.002(3) 0.008(3) -0.007(3) C58 0.057(4) 0.043(4) 0.051(4) 0.008(3) 0.021(3) -0.008(3) C59 0.057(4) 0.041(4) 0.061(5) -0.001(3) 0.024(4) 0.002(3) C60 0.051(4) 0.076(6) 0.023(3) 0.008(3) 0.006(3) -0.003(4) C61 0.027(3) 0.041(3) 0.045(3) -0.006(3) 0.002(3) -0.001(3) C62 0.034(3) 0.048(4) 0.038(3) 0.000(3) 0.006(3) -0.010(3) C63 0.032(3) 0.046(4) 0.040(3) -0.008(3) 0.009(3) -0.004(3) C64 0.037(3) 0.051(4) 0.029(3) -0.001(3) 0.011(3) 0.001(3) C65 0.030(3) 0.048(4) 0.029(3) -0.002(3) 0.003(3) -0.001(3) C66 0.039(4) 0.034(3) 0.042(4) -0.006(3) 0.004(3) -0.001(3) N1 0.033(3) 0.034(3) 0.037(3) -0.004(2) 0.006(2) -0.003(2) N2 0.038(3) 0.036(3) 0.040(3) 0.001(2) -0.005(2) -0.006(2) N3 0.031(3) 0.034(3) 0.041(3) 0.002(2) 0.004(2) 0.004(2) N4 0.042(3) 0.033(3) 0.028(3) 0.001(2) -0.005(2) -0.008(2) N5 0.036(3) 0.041(3) 0.029(3) -0.001(2) 0.007(2) -0.005(2) N6 0.029(3) 0.057(3) 0.032(3) -0.002(2) 0.005(2) -0.001(2) N7 0.041(3) 0.036(3) 0.033(3) 0.001(2) -0.004(2) -0.002(2) N8 0.035(3) 0.026(3) 0.049(3) 0.005(2) 0.007(2) -0.001(2) N9 0.027(2) 0.036(3) 0.037(3) -0.004(2) 0.005(2) -0.001(2) N10 0.028(3) 0.042(3) 0.026(2) -0.007(2) 0.006(2) -0.004(2) O1 0.041(3) 0.043(3) 0.069(3) 0.012(2) 0.014(2) -0.003(2) O2 0.056(3) 0.052(3) 0.053(3) 0.008(2) 0.014(2) -0.009(2) O1W 0.066(3) 0.073(4) 0.050(3) -0.017(3) 0.008(3) -0.016(3) O3 0.036(2) 0.058(3) 0.045(3) -0.001(2) -0.003(2) -0.017(2) O2W 0.116(6) 0.121(6) 0.082(5) 0.015(4) 0.006(4) 0.005(4) O4 0.040(3) 0.057(3) 0.038(2) -0.005(2) 0.002(2) -0.008(2) O3W 0.119(7) 0.081(6) 0.455(18) 0.054(8) 0.142(9) 0.012(5) O5 0.056(3) 0.076(4) 0.076(4) 0.006(3) 0.023(3) -0.009(3) O6 0.057(3) 0.056(3) 0.081(4) -0.002(3) 0.022(3) 0.007(3) O7 0.054(3) 0.085(4) 0.080(4) 0.044(3) 0.031(3) 0.021(3) O8 0.053(3) 0.059(3) 0.052(3) 0.000(2) 0.018(2) -0.014(2) Zn1 0.0292(4) 0.0347(4) 0.0320(3) -0.0021(3) 0.0032(3) -0.0026(3) Zn2 0.0473(5) 0.0514(5) 0.0575(5) 0.0002(4) 0.0210(4) 0.0010(4) Br1 0.0609(5) 0.0957(7) 0.0653(5) -0.0086(5) 0.0134(4) 0.0176(4) Br2 0.0606(5) 0.0890(7) 0.1086(7) -0.0319(5) 0.0419(5) -0.0119(4) Br3 0.0682(5) 0.0598(5) 0.0890(6) -0.0081(4) 0.0374(5) -0.0080(4) Br4 0.0793(6) 0.0739(6) 0.1043(7) 0.0346(5) 0.0349(5) 0.0202(5) Eu1 0.03538(18) 0.0516(2) 0.03273(17) -0.00514(14) 0.00845(13) -0.01339(14) Tb1 0.03538(18) 0.0516(2) 0.03273(17) -0.00514(14) 0.00845(13) -0.01339(14) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.314(7) 3_567 ? C1 N2 1.368(7) . ? C1 C61 1.494(8) 3_567 ? C2 C7 1.390(9) . ? C2 C3 1.399(8) . ? C2 N1 1.406(7) 3_567 ? C3 N2 1.386(8) . ? C3 C4 1.392(9) . ? C4 C5 1.353(10) . ? C4 H4 0.9300 . ? C5 C6 1.404(11) . ? C5 H5 0.9300 . ? C6 C7 1.388(10) . ? C6 H6 0.9300 . ? C7 H7 0.9300 . ? C8 N2 1.472(7) . ? C8 C9 1.519(8) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.357(9) . ? C9 C14 1.379(9) . ? C10 C11 1.394(9) . ? C10 H10 0.9300 . ? C11 C12 1.406(8) . ? C11 H11 0.9300 . ? C12 C13 1.380(9) . ? C12 C15 1.505(9) . ? C13 C14 1.375(10) . ? C13 H13 0.9300 . ? C14 H14 0.9300 . ? C15 O1 1.263(7) . ? C15 O2 1.263(7) . ? C16 N3 1.319(7) . ? C16 N4 1.341(7) . ? C16 C62 1.492(8) . ? C17 C18 1.367(8) . ? C17 N3 1.382(7) . ? C17 C22 1.414(9) . ? C18 N4 1.387(7) . ? C18 C19 1.409(9) . ? C19 C20 1.357(10) . ? C19 H19 0.9300 . ? C20 C21 1.363(11) . ? C20 H20 0.9300 . ? C21 C22 1.389(10) . ? C21 H21 0.9300 . ? C22 H22 0.9300 . ? C23 N4 1.454(7) . ? C23 C24 1.532(8) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 C29 1.385(8) . ? C24 C25 1.398(8) . ? C25 C26 1.371(8) . ? C25 H25 0.9300 . ? C26 C27 1.378(8) . ? C26 H26 0.9300 . ? C27 C28 1.368(8) . ? C27 C30 1.496(8) . ? C28 C29 1.375(8) . ? C28 H28 0.9300 . ? C29 H29 0.9300 . ? C30 O4 1.254(7) . ? C30 O3 1.260(7) . ? C30 Eu1 2.924(6) . ? C31 N5 1.306(7) . ? C31 N6 1.369(7) . ? C31 C65 1.485(7) . ? C32 N5 1.390(7) . ? C32 C33 1.390(9) . ? C32 C37 1.395(9) . ? C33 C34 1.375(9) . ? C33 N6 1.388(7) . ? C34 C35 1.372(11) . ? C34 H34 0.9300 . ? C35 C36 1.379(12) . ? C35 H35 0.9300 . ? C36 C37 1.385(10) . ? C36 H36 0.9300 . ? C37 H37 0.9300 . ? C38 N6 1.462(7) . ? C38 C39 1.496(9) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C39 C40 1.371(9) . ? C39 C44 1.386(8) . ? C40 C41 1.372(9) . ? C40 H40 0.9300 . ? C41 C42 1.390(9) . ? C41 H41 0.9300 . ? C42 C43 1.384(9) . ? C42 C45 1.513(10) . ? C43 C44 1.373(9) . ? C43 H43 0.9300 . ? C44 H44 0.9300 . ? C45 O5 1.223(8) . ? C45 O6 1.304(8) . ? C46 N7 1.329(7) 3_667 ? C46 N8 1.345(7) . ? C46 C66 1.484(8) 3_667 ? C47 C52 1.382(9) . ? C47 N7 1.395(7) . ? C47 C48 1.407(9) 3_667 ? C48 N8 1.378(8) . ? C48 C49 1.380(9) 3_667 ? C48 C47 1.407(9) 3_667 ? C49 C50 1.372(11) . ? C49 C48 1.380(9) 3_667 ? C49 H49 0.9300 . ? C50 C51 1.402(12) . ? C50 H50 0.9300 . ? C51 C52 1.367(10) . ? C51 H51 0.9300 . ? C52 H52 0.9300 . ? C53 N8 1.467(7) . ? C53 C54 1.512(8) . ? C53 H53A 0.9700 . ? C53 H53B 0.9700 . ? C54 C59 1.374(8) . ? C54 C55 1.380(9) . ? C55 C56 1.413(8) . ? C55 H55 0.9300 . ? C56 C57 1.388(9) . ? C56 H56 0.9300 . ? C57 C58 1.384(9) . ? C57 C60 1.478(9) . ? C58 C59 1.388(9) . ? C58 H58 0.9300 . ? C59 H59 0.9300 . ? C60 O8 1.263(8) . ? C60 O7 1.266(8) . ? C60 Eu1 2.822(7) . ? C61 N9 1.467(7) . ? C61 C1 1.494(8) 3_567 ? C61 H61A 0.9700 . ? C61 H61B 0.9700 . ? C62 N9 1.476(7) . ? C62 H62A 0.9700 . ? C62 H62B 0.9700 . ? C63 N9 1.483(7) . ? C63 C64 1.504(8) . ? C63 H63A 0.9700 . ? C63 H63B 0.9700 . ? C64 N10 1.478(7) . ? C64 H64A 0.9700 . ? C64 H64B 0.9700 . ? C65 N10 1.483(7) . ? C65 H65A 0.9700 . ? C65 H65B 0.9700 . ? C66 C46 1.484(8) 3_667 ? C66 N10 1.484(7) . ? C66 H66A 0.9700 . ? C66 H66B 0.9700 . ? N1 C1 1.314(7) 3_567 ? N1 C2 1.406(7) 3_567 ? N1 Zn1 2.082(5) . ? N3 Zn1 2.156(5) . ? N5 Zn1 2.089(5) . ? N7 C46 1.329(7) 3_667 ? N7 Zn1 2.113(5) . ? N9 Zn1 2.286(5) . ? N10 Zn1 2.287(4) . ? O1 Eu1 2.338(5) . ? O2 Tb1 2.350(4) 3_557 ? O2 Eu1 2.350(4) 3_557 ? O1W Eu1 2.455(4) . ? O3 Tb1 2.350(4) 3_557 ? O3 Eu1 2.350(4) 3_557 ? O3 Eu1 2.698(4) . ? O2W Eu1 2.637(6) . ? O4 Eu1 2.410(4) . ? O7 Eu1 2.399(5) . ? O8 Eu1 2.514(4) . ? Zn2 Br3 2.3908(12) . ? Zn2 Br2 2.3922(11) . ? Zn2 Br4 2.4035(12) . ? Zn2 Br1 2.4141(12) . ? Eu1 O3 2.350(4) 3_557 ? Eu1 O2 2.350(5) 3_557 ? Eu1 Tb1 3.9224(6) 3_557 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 N2 112.4(5) 3_567 . ? N1 C1 C61 122.8(5) 3_567 3_567 ? N2 C1 C61 124.7(5) . 3_567 ? C7 C2 C3 120.9(6) . . ? C7 C2 N1 130.4(6) . 3_567 ? C3 C2 N1 108.7(5) . 3_567 ? N2 C3 C4 132.0(6) . . ? N2 C3 C2 105.9(5) . . ? C4 C3 C2 122.0(7) . . ? C5 C4 C3 117.1(7) . . ? C5 C4 H4 121.4 . . ? C3 C4 H4 121.4 . . ? C4 C5 C6 121.5(7) . . ? C4 C5 H5 119.3 . . ? C6 C5 H5 119.3 . . ? C7 C6 C5 122.3(8) . . ? C7 C6 H6 118.9 . . ? C5 C6 H6 118.9 . . ? C6 C7 C2 116.2(7) . . ? C6 C7 H7 121.9 . . ? C2 C7 H7 121.9 . . ? N2 C8 C9 110.6(5) . . ? N2 C8 H8A 109.5 . . ? C9 C8 H8A 109.5 . . ? N2 C8 H8B 109.5 . . ? C9 C8 H8B 109.5 . . ? H8A C8 H8B 108.1 . . ? C10 C9 C14 119.5(6) . . ? C10 C9 C8 120.7(6) . . ? C14 C9 C8 119.8(6) . . ? C9 C10 C11 120.4(6) . . ? C9 C10 H10 119.8 . . ? C11 C10 H10 119.8 . . ? C10 C11 C12 120.1(6) . . ? C10 C11 H11 120.0 . . ? C12 C11 H11 120.0 . . ? C13 C12 C11 118.2(6) . . ? C13 C12 C15 121.2(6) . . ? C11 C12 C15 120.6(6) . . ? C14 C13 C12 120.5(6) . . ? C14 C13 H13 119.7 . . ? C12 C13 H13 119.7 . . ? C13 C14 C9 121.1(6) . . ? C13 C14 H14 119.4 . . ? C9 C14 H14 119.4 . . ? O1 C15 O2 127.0(6) . . ? O1 C15 C12 116.8(5) . . ? O2 C15 C12 116.1(6) . . ? N3 C16 N4 113.2(5) . . ? N3 C16 C62 123.1(5) . . ? N4 C16 C62 123.7(5) . . ? C18 C17 N3 109.7(5) . . ? C18 C17 C22 120.0(6) . . ? N3 C17 C22 130.3(6) . . ? C17 C18 N4 106.3(5) . . ? C17 C18 C19 123.0(6) . . ? N4 C18 C19 130.7(6) . . ? C20 C19 C18 115.8(7) . . ? C20 C19 H19 122.1 . . ? C18 C19 H19 122.1 . . ? C19 C20 C21 122.7(7) . . ? C19 C20 H20 118.6 . . ? C21 C20 H20 118.6 . . ? C20 C21 C22 122.4(7) . . ? C20 C21 H21 118.8 . . ? C22 C21 H21 118.8 . . ? C21 C22 C17 116.1(7) . . ? C21 C22 H22 122.0 . . ? C17 C22 H22 122.0 . . ? N4 C23 C24 111.6(5) . . ? N4 C23 H23A 109.3 . . ? C24 C23 H23A 109.3 . . ? N4 C23 H23B 109.3 . . ? C24 C23 H23B 109.3 . . ? H23A C23 H23B 108.0 . . ? C29 C24 C25 117.7(5) . . ? C29 C24 C23 123.6(5) . . ? C25 C24 C23 118.7(5) . . ? C26 C25 C24 120.4(6) . . ? C26 C25 H25 119.8 . . ? C24 C25 H25 119.8 . . ? C25 C26 C27 121.5(6) . . ? C25 C26 H26 119.3 . . ? C27 C26 H26 119.3 . . ? C28 C27 C26 118.0(5) . . ? C28 C27 C30 120.2(5) . . ? C26 C27 C30 121.6(5) . . ? C27 C28 C29 121.5(5) . . ? C27 C28 H28 119.2 . . ? C29 C28 H28 119.2 . . ? C28 C29 C24 120.7(5) . . ? C28 C29 H29 119.6 . . ? C24 C29 H29 119.6 . . ? O4 C30 O3 120.7(6) . . ? O4 C30 C27 118.9(6) . . ? O3 C30 C27 120.4(6) . . ? O4 C30 Eu1 54.0(3) . . ? O3 C30 Eu1 67.2(3) . . ? C27 C30 Eu1 169.6(4) . . ? N5 C31 N6 111.9(5) . . ? N5 C31 C65 122.1(5) . . ? N6 C31 C65 125.9(5) . . ? N5 C32 C33 109.4(5) . . ? N5 C32 C37 130.5(6) . . ? C33 C32 C37 120.1(6) . . ? C34 C33 N6 132.5(6) . . ? C34 C33 C32 122.3(6) . . ? N6 C33 C32 105.2(5) . . ? C35 C34 C33 116.4(7) . . ? C35 C34 H34 121.8 . . ? C33 C34 H34 121.8 . . ? C34 C35 C36 123.1(7) . . ? C34 C35 H35 118.4 . . ? C36 C35 H35 118.4 . . ? C35 C36 C37 120.1(7) . . ? C35 C36 H36 119.9 . . ? C37 C36 H36 119.9 . . ? C36 C37 C32 117.9(7) . . ? C36 C37 H37 121.1 . . ? C32 C37 H37 121.1 . . ? N6 C38 C39 111.3(5) . . ? N6 C38 H38A 109.4 . . ? C39 C38 H38A 109.4 . . ? N6 C38 H38B 109.4 . . ? C39 C38 H38B 109.4 . . ? H38A C38 H38B 108.0 . . ? C40 C39 C44 118.6(6) . . ? C40 C39 C38 119.6(6) . . ? C44 C39 C38 121.8(6) . . ? C39 C40 C41 121.0(6) . . ? C39 C40 H40 119.5 . . ? C41 C40 H40 119.5 . . ? C40 C41 C42 120.1(6) . . ? C40 C41 H41 120.0 . . ? C42 C41 H41 120.0 . . ? C43 C42 C41 119.4(7) . . ? C43 C42 C45 119.7(6) . . ? C41 C42 C45 120.9(6) . . ? C44 C43 C42 119.4(6) . . ? C44 C43 H43 120.3 . . ? C42 C43 H43 120.3 . . ? C43 C44 C39 121.4(6) . . ? C43 C44 H44 119.3 . . ? C39 C44 H44 119.3 . . ? O5 C45 O6 123.9(7) . . ? O5 C45 C42 121.8(7) . . ? O6 C45 C42 114.3(6) . . ? N7 C46 N8 112.6(5) 3_667 . ? N7 C46 C66 123.2(5) 3_667 3_667 ? N8 C46 C66 124.1(5) . 3_667 ? C52 C47 N7 132.1(6) . . ? C52 C47 C48 119.5(6) . 3_667 ? N7 C47 C48 108.4(5) . 3_667 ? N8 C48 C49 131.8(6) . 3_667 ? N8 C48 C47 105.9(5) . 3_667 ? C49 C48 C47 122.2(7) 3_667 3_667 ? C50 C49 C48 116.9(7) . 3_667 ? C50 C49 H49 121.5 . . ? C48 C49 H49 121.5 3_667 . ? C49 C50 C51 121.7(7) . . ? C49 C50 H50 119.2 . . ? C51 C50 H50 119.2 . . ? C52 C51 C50 120.8(8) . . ? C52 C51 H51 119.6 . . ? C50 C51 H51 119.6 . . ? C51 C52 C47 118.8(8) . . ? C51 C52 H52 120.6 . . ? C47 C52 H52 120.6 . . ? N8 C53 C54 109.8(5) . . ? N8 C53 H53A 109.7 . . ? C54 C53 H53A 109.7 . . ? N8 C53 H53B 109.7 . . ? C54 C53 H53B 109.7 . . ? H53A C53 H53B 108.2 . . ? C59 C54 C55 117.4(6) . . ? C59 C54 C53 121.6(6) . . ? C55 C54 C53 120.9(6) . . ? C54 C55 C56 122.3(6) . . ? C54 C55 H55 118.9 . . ? C56 C55 H55 118.9 . . ? C57 C56 C55 118.5(6) . . ? C57 C56 H56 120.7 . . ? C55 C56 H56 120.7 . . ? C58 C57 C56 119.6(6) . . ? C58 C57 C60 121.8(6) . . ? C56 C57 C60 118.6(6) . . ? C57 C58 C59 120.2(6) . . ? C57 C58 H58 119.9 . . ? C59 C58 H58 119.9 . . ? C54 C59 C58 122.0(6) . . ? C54 C59 H59 119.0 . . ? C58 C59 H59 119.0 . . ? O8 C60 O7 120.2(6) . . ? O8 C60 C57 120.8(7) . . ? O7 C60 C57 119.0(6) . . ? O8 C60 Eu1 63.0(3) . . ? O7 C60 Eu1 57.7(3) . . ? C57 C60 Eu1 171.7(5) . . ? N9 C61 C1 107.2(5) . 3_567 ? N9 C61 H61A 110.3 . . ? C1 C61 H61A 110.3 3_567 . ? N9 C61 H61B 110.3 . . ? C1 C61 H61B 110.3 3_567 . ? H61A C61 H61B 108.5 . . ? N9 C62 C16 112.6(5) . . ? N9 C62 H62A 109.1 . . ? C16 C62 H62A 109.1 . . ? N9 C62 H62B 109.1 . . ? C16 C62 H62B 109.1 . . ? H62A C62 H62B 107.8 . . ? N9 C63 C64 110.5(5) . . ? N9 C63 H63A 109.5 . . ? C64 C63 H63A 109.5 . . ? N9 C63 H63B 109.5 . . ? C64 C63 H63B 109.5 . . ? H63A C63 H63B 108.1 . . ? N10 C64 C63 110.7(5) . . ? N10 C64 H64A 109.5 . . ? C63 C64 H64A 109.5 . . ? N10 C64 H64B 109.5 . . ? C63 C64 H64B 109.5 . . ? H64A C64 H64B 108.1 . . ? N10 C65 C31 107.8(4) . . ? N10 C65 H65A 110.1 . . ? C31 C65 H65A 110.1 . . ? N10 C65 H65B 110.1 . . ? C31 C65 H65B 110.1 . . ? H65A C65 H65B 108.5 . . ? C46 C66 N10 112.6(5) 3_667 . ? C46 C66 H66A 109.1 3_667 . ? N10 C66 H66A 109.1 . . ? C46 C66 H66B 109.1 3_667 . ? N10 C66 H66B 109.1 . . ? H66A C66 H66B 107.8 . . ? C1 N1 C2 105.9(5) 3_567 3_567 ? C1 N1 Zn1 111.7(4) 3_567 . ? C2 N1 Zn1 142.2(4) 3_567 . ? C1 N2 C3 107.1(5) . . ? C1 N2 C8 126.4(5) . . ? C3 N2 C8 126.3(5) . . ? C16 N3 C17 104.8(5) . . ? C16 N3 Zn1 113.0(4) . . ? C17 N3 Zn1 136.2(4) . . ? C16 N4 C18 106.0(5) . . ? C16 N4 C23 126.7(5) . . ? C18 N4 C23 125.2(5) . . ? C31 N5 C32 106.2(5) . . ? C31 N5 Zn1 112.6(4) . . ? C32 N5 Zn1 140.5(4) . . ? C31 N6 C33 107.1(5) . . ? C31 N6 C38 128.3(5) . . ? C33 N6 C38 124.4(5) . . ? C46 N7 C47 105.5(5) 3_667 . ? C46 N7 Zn1 114.5(4) 3_667 . ? C47 N7 Zn1 138.7(4) . . ? C46 N8 C48 107.5(5) . . ? C46 N8 C53 126.9(5) . . ? C48 N8 C53 123.6(5) . . ? C61 N9 C62 110.2(4) . . ? C61 N9 C63 115.5(4) . . ? C62 N9 C63 111.8(5) . . ? C61 N9 Zn1 102.7(3) . . ? C62 N9 Zn1 109.8(3) . . ? C63 N9 Zn1 106.3(3) . . ? C64 N10 C65 114.3(4) . . ? C64 N10 C66 111.7(5) . . ? C65 N10 C66 112.4(4) . . ? C64 N10 Zn1 106.2(3) . . ? C65 N10 Zn1 102.5(3) . . ? C66 N10 Zn1 109.1(3) . . ? C15 O1 Eu1 135.6(4) . . ? C15 O2 Tb1 134.3(4) . 3_557 ? C15 O2 Eu1 134.3(4) . 3_557 ? Tb1 O2 Eu1 0.000(15) 3_557 3_557 ? C30 O3 Tb1 162.5(4) . 3_557 ? C30 O3 Eu1 162.5(4) . 3_557 ? Tb1 O3 Eu1 0.00(2) 3_557 3_557 ? C30 O3 Eu1 87.3(4) . . ? Tb1 O3 Eu1 101.76(15) 3_557 . ? Eu1 O3 Eu1 101.76(15) 3_557 . ? C30 O4 Eu1 101.1(4) . . ? C60 O7 Eu1 95.8(4) . . ? C60 O8 Eu1 90.5(4) . . ? N1 Zn1 N5 127.93(18) . . ? N1 Zn1 N7 94.29(18) . . ? N5 Zn1 N7 91.54(19) . . ? N1 Zn1 N3 90.92(19) . . ? N5 Zn1 N3 94.44(18) . . ? N7 Zn1 N3 167.23(19) . . ? N1 Zn1 N9 77.28(17) . . ? N5 Zn1 N9 154.19(18) . . ? N7 Zn1 N9 91.82(18) . . ? N3 Zn1 N9 77.95(17) . . ? N1 Zn1 N10 155.09(17) . . ? N5 Zn1 N10 76.53(17) . . ? N7 Zn1 N10 78.79(18) . . ? N3 Zn1 N10 91.64(18) . . ? N9 Zn1 N10 79.05(16) . . ? Br3 Zn2 Br2 110.35(4) . . ? Br3 Zn2 Br4 109.88(5) . . ? Br2 Zn2 Br4 109.60(5) . . ? Br3 Zn2 Br1 109.46(5) . . ? Br2 Zn2 Br1 108.68(4) . . ? Br4 Zn2 Br1 108.84(5) . . ? O1 Eu1 O3 74.90(15) . 3_557 ? O1 Eu1 O2 137.32(15) . 3_557 ? O3 Eu1 O2 79.28(15) 3_557 3_557 ? O1 Eu1 O7 82.14(17) . . ? O3 Eu1 O7 139.57(16) 3_557 . ? O2 Eu1 O7 136.60(17) 3_557 . ? O1 Eu1 O4 79.36(16) . . ? O3 Eu1 O4 127.52(15) 3_557 . ? O2 Eu1 O4 90.53(16) 3_557 . ? O7 Eu1 O4 78.55(17) . . ? O1 Eu1 O1W 133.22(17) . . ? O3 Eu1 O1W 82.02(16) 3_557 . ? O2 Eu1 O1W 74.23(17) 3_557 . ? O7 Eu1 O1W 90.48(19) . . ? O4 Eu1 O1W 144.22(17) . . ? O1 Eu1 O8 131.21(15) . . ? O3 Eu1 O8 151.92(15) 3_557 . ? O2 Eu1 O8 83.66(15) 3_557 . ? O7 Eu1 O8 52.94(17) . . ? O4 Eu1 O8 74.40(15) . . ? O1W Eu1 O8 71.91(16) . . ? O1 Eu1 O2W 67.6(2) . . ? O3 Eu1 O2W 77.49(19) 3_557 . ? O2 Eu1 O2W 137.8(2) 3_557 . ? O7 Eu1 O2W 63.0(2) . . ? O4 Eu1 O2W 131.4(2) . . ? O1W Eu1 O2W 68.0(2) . . ? O8 Eu1 O2W 101.42(19) . . ? O1 Eu1 O3 71.59(14) . . ? O3 Eu1 O3 78.24(15) 3_557 . ? O2 Eu1 O3 70.26(14) 3_557 . ? O7 Eu1 O3 125.17(17) . . ? O4 Eu1 O3 50.25(13) . . ? O1W Eu1 O3 141.87(15) . . ? O8 Eu1 O3 116.56(14) . . ? O2W Eu1 O3 136.55(18) . . ? O1 Eu1 C60 106.19(19) . . ? O3 Eu1 C60 158.46(17) 3_557 . ? O2 Eu1 C60 110.15(19) 3_557 . ? O7 Eu1 C60 26.50(18) . . ? O4 Eu1 C60 72.90(17) . . ? O1W Eu1 C60 82.15(18) . . ? O8 Eu1 C60 26.58(18) . . ? O2W Eu1 C60 83.1(2) . . ? O3 Eu1 C60 122.91(16) . . ? O1 Eu1 C30 72.17(16) . . ? O3 Eu1 C30 102.87(17) 3_557 . ? O2 Eu1 C30 81.37(16) 3_557 . ? O7 Eu1 C30 101.07(19) . . ? O4 Eu1 C30 24.88(16) . . ? O1W Eu1 C30 153.81(18) . . ? O8 Eu1 C30 96.37(17) . . ? O2W Eu1 C30 138.2(2) . . ? O3 Eu1 C30 25.49(15) . . ? C60 Eu1 C30 97.78(18) . . ? O1 Eu1 Tb1 68.08(11) . 3_557 ? O3 Eu1 Tb1 42.34(11) 3_557 3_557 ? O2 Eu1 Tb1 69.90(11) 3_557 3_557 ? O7 Eu1 Tb1 148.45(15) . 3_557 ? O4 Eu1 Tb1 85.70(10) . 3_557 ? O1W Eu1 Tb1 117.25(11) . 3_557 ? O8 Eu1 Tb1 146.73(11) . 3_557 ? O2W Eu1 Tb1 111.69(15) . 3_557 ? O3 Eu1 Tb1 35.91(9) . 3_557 ? C60 Eu1 Tb1 158.58(13) . 3_557 ? C30 Eu1 Tb1 60.83(13) . 3_557 ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 27.06 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.467 _refine_diff_density_min -1.312 _refine_diff_density_rms 0.122 data_ifmc-24 _database_code_depnum_ccdc_archive 'CCDC 879889' #TrackingRef 'IFMC-21-25.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C66 H59 Br4 Eu0.25 N10 O11 Tb0.75 Zn2' _chemical_formula_sum 'C66 H59 Br4 Eu0.25 N10 O11 Tb0.75 Zn2' _chemical_formula_weight 1775.79 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' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 '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' Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/n _symmetry_space_group_name_Hall -P2yn 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 15.676(2) _cell_length_b 13.5140(17) _cell_length_c 33.055(4) _cell_angle_alpha 90.00 _cell_angle_beta 99.803(2) _cell_angle_gamma 90.00 _cell_volume 6900.3(15) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.709 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3510 _exptl_absorpt_coefficient_mu 4.056 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4304 _exptl_absorpt_correction_T_max 0.4976 _exptl_absorpt_process_details 'SADABS(Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX CCD area-detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 33958 _diffrn_reflns_av_R_equivalents 0.0661 _diffrn_reflns_av_sigmaI/netI 0.0861 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_theta_min 1.25 _diffrn_reflns_theta_max 24.96 _reflns_number_total 12051 _reflns_number_gt 6817 _reflns_threshold_expression >2\s(I) _computing_data_collection 'SMART (Bruker, 1997)' _computing_cell_refinement 'SMART (Bruker, 1997)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97(Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-PLUS (Sheldrick, 1990)' _computing_publication_material SHELXL-97 _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^ > 2\s(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^)+(0.0929P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12051 _refine_ls_number_parameters 847 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1149 _refine_ls_R_factor_gt 0.0557 _refine_ls_wR_factor_ref 0.1786 _refine_ls_wR_factor_gt 0.1512 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.029 _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 C1 C 0.2245(6) -0.0567(6) 0.4022(3) 0.038(2) Uani 1 1 d . . . C2 C 0.1422(6) -0.1296(6) 0.4392(3) 0.041(2) Uani 1 1 d . . . C3 C 0.2277(6) -0.1490(6) 0.4577(3) 0.043(2) Uani 1 1 d . . . C4 C 0.2468(7) -0.2085(7) 0.4921(3) 0.057(3) Uani 1 1 d . . . H4 H 0.3037 -0.2215 0.5041 0.069 Uiso 1 1 calc R . . C5 C 0.1812(9) -0.2459(9) 0.5073(4) 0.084(4) Uani 1 1 d . . . H5 H 0.1933 -0.2850 0.5307 0.101 Uiso 1 1 calc R . . C6 C 0.0930(9) -0.2298(9) 0.4899(4) 0.084(4) Uani 1 1 d . . . H6 H 0.0492 -0.2590 0.5014 0.101 Uiso 1 1 calc R . . C7 C 0.0727(7) -0.1698(7) 0.4551(3) 0.059(3) Uani 1 1 d . . . H7 H 0.0157 -0.1572 0.4431 0.071 Uiso 1 1 calc R . . C8 C 0.3737(6) -0.0985(7) 0.4413(3) 0.052(3) Uani 1 1 d . . . H8A H 0.3961 -0.1160 0.4166 0.063 Uiso 1 1 calc R . . H8B H 0.3960 -0.1457 0.4626 0.063 Uiso 1 1 calc R . . C9 C 0.4034(6) 0.0065(6) 0.4550(3) 0.042(2) Uani 1 1 d . . . C10 C 0.4572(6) 0.0576(7) 0.4345(3) 0.050(2) Uani 1 1 d . . . H10 H 0.4763 0.0289 0.4121 0.060 Uiso 1 1 calc R . . C11 C 0.4836(6) 0.1520(7) 0.4468(3) 0.054(3) Uani 1 1 d . . . H11 H 0.5201 0.1869 0.4325 0.064 Uiso 1 1 calc R . . C12 C 0.4556(5) 0.1951(7) 0.4808(3) 0.044(2) Uani 1 1 d . . . C13 C 0.4027(6) 0.1424(7) 0.5014(3) 0.055(3) Uani 1 1 d . . . H13 H 0.3838 0.1699 0.5241 0.066 Uiso 1 1 calc R . . C14 C 0.3770(6) 0.0480(8) 0.4886(3) 0.056(3) Uani 1 1 d . . . H14 H 0.3414 0.0122 0.5031 0.067 Uiso 1 1 calc R . . C15 C 0.4810(7) 0.3015(8) 0.4928(3) 0.056(3) Uani 1 1 d . . . C16 C 0.1108(5) -0.1606(6) 0.3113(2) 0.036(2) Uani 1 1 d . . . C17 C -0.0198(5) -0.2010(6) 0.3176(3) 0.037(2) Uani 1 1 d . . . C18 C 0.0220(6) -0.2848(6) 0.3057(2) 0.041(2) Uani 1 1 d . . . C19 C -0.0204(7) -0.3786(7) 0.3002(3) 0.055(3) Uani 1 1 d . . . H19 H 0.0068 -0.4342 0.2918 0.066 Uiso 1 1 calc R . . C20 C -0.1026(8) -0.3819(8) 0.3079(3) 0.067(3) Uani 1 1 d . . . H20 H -0.1319 -0.4420 0.3047 0.080 Uiso 1 1 calc R . . C21 C -0.1454(7) -0.2998(9) 0.3203(3) 0.067(3) Uani 1 1 d . . . H21 H -0.2017 -0.3066 0.3254 0.080 Uiso 1 1 calc R . . C22 C -0.1040(6) -0.2055(8) 0.3254(3) 0.055(3) Uani 1 1 d . . . H22 H -0.1319 -0.1500 0.3335 0.066 Uiso 1 1 calc R . . C23 C 0.1754(6) -0.3239(6) 0.2992(2) 0.047(2) Uani 1 1 d . . . H23A H 0.2194 -0.2890 0.2874 0.056 Uiso 1 1 calc R . . H23B H 0.1542 -0.3778 0.2808 0.056 Uiso 1 1 calc R . . C24 C 0.2157(5) -0.3660(6) 0.3404(2) 0.036(2) Uani 1 1 d . . . C25 C 0.1861(6) -0.3448(6) 0.3766(3) 0.042(2) Uani 1 1 d . . . H25 H 0.1378 -0.3044 0.3759 0.050 Uiso 1 1 calc R . . C26 C 0.2266(5) -0.3822(6) 0.4136(2) 0.035(2) Uani 1 1 d . . . H26 H 0.2051 -0.3672 0.4374 0.043 Uiso 1 1 calc R . . C27 C 0.2983(5) -0.4412(6) 0.4159(2) 0.037(2) Uani 1 1 d . . . C28 C 0.3259(6) -0.4645(7) 0.3801(3) 0.047(2) Uani 1 1 d . . . H28 H 0.3737 -0.5057 0.3811 0.056 Uiso 1 1 calc R . . C29 C 0.2857(6) -0.4296(6) 0.3429(3) 0.045(2) Uani 1 1 d . . . H29 H 0.3056 -0.4487 0.3192 0.054 Uiso 1 1 calc R . . C30 C 0.3465(6) -0.4714(6) 0.4576(3) 0.038(2) Uani 1 1 d . . . C31 C 0.0723(5) 0.2236(6) 0.3601(3) 0.038(2) Uani 1 1 d . . . C32 C 0.1262(6) 0.1901(7) 0.4232(3) 0.046(2) Uani 1 1 d . . . C33 C 0.1164(5) 0.2912(7) 0.4197(3) 0.045(2) Uani 1 1 d . . . C34 C 0.1427(7) 0.3545(8) 0.4527(4) 0.066(3) Uani 1 1 d . . . H34 H 0.1394 0.4229 0.4499 0.079 Uiso 1 1 calc R . . C35 C 0.1741(7) 0.3100(10) 0.4898(4) 0.087(4) Uani 1 1 d . . . H35 H 0.1903 0.3494 0.5129 0.104 Uiso 1 1 calc R . . C36 C 0.1822(7) 0.2076(9) 0.4937(3) 0.079(4) Uani 1 1 d . . . H36 H 0.2043 0.1804 0.5191 0.094 Uiso 1 1 calc R . . C37 C 0.1582(7) 0.1465(8) 0.4608(3) 0.074(4) Uani 1 1 d . . . H37 H 0.1631 0.0782 0.4636 0.089 Uiso 1 1 calc R . . C38 C 0.0469(6) 0.4076(6) 0.3647(3) 0.049(2) Uani 1 1 d . . . H38A H 0.0349 0.4081 0.3349 0.059 Uiso 1 1 calc R . . H38B H 0.0884 0.4596 0.3738 0.059 Uiso 1 1 calc R . . C39 C -0.0358(6) 0.4267(6) 0.3813(3) 0.044(2) Uani 1 1 d . . . C40 C 0.9016(6) 0.3535(7) 0.3791(3) 0.054(3) Uani 1 1 d . . . H40 H 0.9115 0.2921 0.3680 0.065 Uiso 1 1 calc R . . C41 C 0.8223(6) 0.3708(8) 0.3934(3) 0.054(3) Uani 1 1 d . . . H41 H 0.7817 0.3204 0.3931 0.064 Uiso 1 1 calc R . . C42 C 0.8067(6) 0.4637(7) 0.4078(2) 0.039(2) Uani 1 1 d . . . C43 C 0.8697(6) 0.5350(7) 0.4108(3) 0.053(3) Uani 1 1 d . . . H43 H 0.8602 0.5965 0.4219 0.063 Uiso 1 1 calc R . . C44 C 0.9476(6) 0.5165(7) 0.3975(3) 0.056(3) Uani 1 1 d . . . H44 H 0.9892 0.5661 0.3996 0.067 Uiso 1 1 calc R . . C45 C 0.7220(7) 0.4797(9) 0.4216(3) 0.053(3) Uani 1 1 d . . . C46 C -0.1079(5) 0.0627(6) 0.3186(2) 0.035(2) Uani 1 1 d . . . C47 C -0.1342(6) 0.0319(7) 0.3792(3) 0.046(2) Uani 1 1 d . . . C48 C -0.2138(6) 0.0492(7) 0.3542(3) 0.050(2) Uani 1 1 d . . . C49 C -0.2905(6) 0.0472(9) 0.3691(3) 0.068(3) Uani 1 1 d . . . H49 H -0.3436 0.0578 0.3523 0.082 Uiso 1 1 calc R . . C50 C -0.2841(8) 0.0285(10) 0.4107(4) 0.092(4) Uani 1 1 d . . . H50 H -0.3347 0.0263 0.4218 0.110 Uiso 1 1 calc R . . C51 C -0.2057(8) 0.0129(9) 0.4364(3) 0.081(4) Uani 1 1 d . . . H51 H -0.2048 0.0006 0.4642 0.097 Uiso 1 1 calc R . . C52 C -0.1289(7) 0.0154(8) 0.4211(3) 0.064(3) Uani 1 1 d . . . H52 H -0.0758 0.0064 0.4382 0.076 Uiso 1 1 calc R . . C53 C -0.2596(5) 0.0995(7) 0.2806(3) 0.049(2) Uani 1 1 d . . . H53A H -0.3069 0.0522 0.2771 0.059 Uiso 1 1 calc R . . H53B H -0.2337 0.0981 0.2560 0.059 Uiso 1 1 calc R . . C54 C -0.2943(6) 0.1999(7) 0.2859(3) 0.046(2) Uani 1 1 d . . . C55 C -0.2422(6) 0.2819(8) 0.2851(3) 0.058(3) Uani 1 1 d . . . H55 H -0.1861 0.2742 0.2799 0.070 Uiso 1 1 calc R . . C56 C -0.2721(6) 0.3747(8) 0.2920(3) 0.053(3) Uani 1 1 d . . . H56 H -0.2371 0.4295 0.2902 0.064 Uiso 1 1 calc R . . C57 C -0.3543(6) 0.3877(7) 0.3018(3) 0.050(2) Uani 1 1 d . . . C58 C -0.4091(6) 0.3066(8) 0.3008(3) 0.052(3) Uani 1 1 d . . . H58 H -0.4657 0.3146 0.3052 0.062 Uiso 1 1 calc R . . C59 C -0.3783(6) 0.2140(8) 0.2932(3) 0.058(3) Uani 1 1 d . . . H59 H -0.4146 0.1595 0.2929 0.069 Uiso 1 1 calc R . . C60 C -0.3845(7) 0.4873(8) 0.3133(3) 0.057(3) Uani 1 1 d . . . C61 C 0.2545(5) 0.0050(6) 0.3690(3) 0.043(2) Uani 1 1 d . . . H61A H 0.2613 0.0736 0.3775 0.052 Uiso 1 1 calc R . . H61B H 0.3095 -0.0192 0.3634 0.052 Uiso 1 1 calc R . . C62 C 0.1924(5) -0.1022(6) 0.3132(3) 0.041(2) Uani 1 1 d . . . H62A H 0.2401 -0.1391 0.3287 0.050 Uiso 1 1 calc R . . H62B H 0.2043 -0.0930 0.2856 0.050 Uiso 1 1 calc R . . C63 C -0.0584(5) 0.0765(6) 0.2844(2) 0.037(2) Uani 1 1 d . . . H63A H -0.0567 0.0150 0.2694 0.045 Uiso 1 1 calc R . . H63B H -0.0859 0.1266 0.2655 0.045 Uiso 1 1 calc R . . C64 C 0.0351(5) 0.2111(6) 0.3154(2) 0.037(2) Uani 1 1 d . . . H64A H -0.0227 0.2393 0.3101 0.045 Uiso 1 1 calc R . . H64B H 0.0704 0.2475 0.2991 0.045 Uiso 1 1 calc R . . C65 C 0.1853(5) 0.0766(6) 0.3025(3) 0.040(2) Uani 1 1 d . . . H65A H 0.2274 0.0634 0.2847 0.048 Uiso 1 1 calc R . . H65B H 0.2012 0.1381 0.3169 0.048 Uiso 1 1 calc R . . C66 C 0.0966(5) 0.0867(7) 0.2768(2) 0.043(2) Uani 1 1 d . . . H66A H 0.0972 0.1397 0.2571 0.051 Uiso 1 1 calc R . . H66B H 0.0818 0.0258 0.2617 0.051 Uiso 1 1 calc R . . N1 N 0.1427(4) -0.0705(5) 0.4043(2) 0.0356(16) Uani 1 1 d . . . N2 N 0.2790(4) -0.1023(5) 0.4332(2) 0.0397(18) Uani 1 1 d . . . N3 N 0.0394(4) -0.1238(5) 0.3217(2) 0.0359(17) Uani 1 1 d . . . N4 N 0.1047(4) -0.2568(5) 0.30190(19) 0.0383(17) Uani 1 1 d . . . N5 N 0.0977(4) 0.1480(5) 0.3845(2) 0.0390(17) Uani 1 1 d . . . N6 N 0.0832(4) 0.3114(5) 0.3794(2) 0.0389(17) Uani 1 1 d . . . N7 N -0.0707(4) 0.0398(5) 0.3554(2) 0.0360(16) Uani 1 1 d . . . N8 N -0.1950(4) 0.0703(6) 0.3157(2) 0.0447(19) Uani 1 1 d . . . N9 N 0.1869(4) -0.0048(5) 0.3325(2) 0.0344(16) Uani 1 1 d . . . N10 N 0.0306(4) 0.1078(5) 0.30244(19) 0.0330(16) Uani 1 1 d . . . O1 O 0.5402(4) 0.3402(5) 0.4767(2) 0.0548(17) Uani 1 1 d . . . O2 O 0.5594(4) 0.6603(4) 0.48092(19) 0.0520(17) Uani 1 1 d . . . O1W O 0.5063(6) 0.3902(7) 0.3946(3) 0.111(3) Uani 1 1 d . . . O3 O 0.3096(4) -0.4691(5) 0.48769(18) 0.0486(16) Uani 1 1 d . . . O4 O 0.4253(4) 0.5037(4) 0.46053(18) 0.0493(16) Uani 1 1 d . . . O2W O 0.5257(4) 0.6001(5) 0.3960(2) 0.066(2) Uani 1 1 d . . . O3W O -0.3558(8) 0.7237(8) 0.3480(6) 0.232(9) Uani 1 1 d . . . O5 O 0.6719(5) 0.4081(6) 0.4232(2) 0.074(2) Uani 1 1 d . . . O6 O 0.7048(4) 0.5650(5) 0.4333(2) 0.0559(17) Uani 1 1 d . . . O7 O -0.3264(5) 0.5566(5) 0.3134(2) 0.071(2) Uani 1 1 d . . . H7A H -0.3459 0.6094 0.3199 0.107 Uiso 1 1 calc R . . O8 O -0.4553(5) 0.5009(6) 0.3225(2) 0.076(2) Uani 1 1 d . . . Zn1 Zn 0.06182(6) 0.00779(7) 0.35876(3) 0.0343(2) Uani 1 1 d . . . Zn2 Zn 0.43762(7) -0.09038(8) 0.28649(4) 0.0530(3) Uani 1 1 d . . . Br1 Br 0.32263(8) -0.11591(10) 0.22902(4) 0.0766(4) Uani 1 1 d . . . Br2 Br 0.42189(8) -0.20814(10) 0.33916(4) 0.0876(4) Uani 1 1 d . . . Br3 Br 0.42939(8) 0.07387(8) 0.31203(4) 0.0733(4) Uani 1 1 d . . . Br4 Br 0.57300(8) -0.11564(10) 0.26395(4) 0.0855(4) Uani 1 1 d . . . Eu1 Eu 0.57279(3) 0.49840(3) 0.457316(13) 0.04163(15) Uani 0.25 1 d P . . Tb1 Tb 0.57279(3) 0.49840(3) 0.457316(13) 0.04163(15) Uani 0.75 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 C1 0.048(6) 0.024(5) 0.040(5) -0.002(4) 0.002(4) 0.002(4) C2 0.054(6) 0.032(5) 0.037(5) 0.000(4) 0.012(4) 0.005(4) C3 0.047(6) 0.033(5) 0.046(6) 0.004(4) 0.000(4) 0.003(4) C4 0.077(8) 0.049(6) 0.042(6) 0.007(5) 0.000(5) 0.012(6) C5 0.113(11) 0.073(9) 0.065(8) 0.039(6) 0.012(8) 0.012(8) C6 0.104(11) 0.081(9) 0.073(8) 0.029(7) 0.028(8) -0.001(8) C7 0.058(7) 0.058(7) 0.064(7) 0.010(6) 0.017(5) 0.002(5) C8 0.043(6) 0.057(7) 0.053(6) -0.006(5) -0.006(5) 0.014(5) C9 0.040(5) 0.044(6) 0.039(5) -0.001(4) -0.002(4) 0.003(4) C10 0.043(6) 0.058(7) 0.050(6) -0.014(5) 0.013(5) 0.001(5) C11 0.046(6) 0.060(7) 0.059(6) -0.011(5) 0.021(5) 0.000(5) C12 0.033(5) 0.047(6) 0.051(6) -0.006(5) 0.001(4) 0.005(4) C13 0.062(7) 0.061(7) 0.040(6) -0.013(5) 0.006(5) -0.001(5) C14 0.059(7) 0.055(7) 0.056(6) -0.004(5) 0.018(5) -0.017(5) C15 0.063(8) 0.055(7) 0.043(7) 0.000(5) -0.012(5) 0.021(6) C16 0.036(5) 0.034(5) 0.032(5) 0.007(4) -0.005(4) 0.005(4) C17 0.040(5) 0.030(5) 0.039(5) 0.005(4) -0.002(4) -0.004(4) C18 0.048(6) 0.042(6) 0.026(5) 0.008(4) -0.015(4) 0.002(4) C19 0.078(8) 0.032(5) 0.043(6) -0.001(4) -0.023(5) -0.006(5) C20 0.069(8) 0.058(8) 0.063(7) 0.016(6) -0.018(6) -0.025(6) C21 0.045(7) 0.084(9) 0.067(8) 0.013(6) -0.004(5) -0.015(6) C22 0.043(6) 0.061(7) 0.057(6) 0.002(5) -0.004(5) -0.005(5) C23 0.067(7) 0.038(5) 0.034(5) -0.005(4) 0.009(4) 0.012(5) C24 0.044(5) 0.031(5) 0.030(5) -0.003(4) 0.004(4) 0.000(4) C25 0.044(6) 0.038(5) 0.044(6) 0.004(4) 0.007(4) 0.014(4) C26 0.040(5) 0.038(5) 0.027(5) -0.003(4) 0.002(4) 0.006(4) C27 0.040(5) 0.038(5) 0.032(5) -0.003(4) 0.005(4) -0.006(4) C28 0.037(5) 0.052(6) 0.050(6) -0.002(5) 0.000(4) 0.016(4) C29 0.052(6) 0.045(6) 0.040(5) -0.004(4) 0.011(4) 0.012(4) C30 0.044(6) 0.024(5) 0.040(5) -0.001(4) -0.009(4) 0.002(4) C31 0.028(5) 0.037(5) 0.051(6) 0.001(4) 0.013(4) 0.001(4) C32 0.041(6) 0.051(6) 0.041(6) -0.002(4) -0.009(4) 0.002(4) C33 0.034(5) 0.048(6) 0.052(6) -0.014(5) 0.004(4) -0.005(4) C34 0.061(7) 0.059(7) 0.077(8) -0.021(6) 0.012(6) 0.001(6) C35 0.073(9) 0.090(10) 0.088(10) -0.042(8) -0.013(7) 0.001(7) C36 0.091(9) 0.081(9) 0.054(7) -0.014(6) -0.016(6) 0.028(7) C37 0.100(9) 0.062(7) 0.049(7) -0.012(6) -0.022(6) 0.024(6) C38 0.054(6) 0.041(6) 0.058(6) 0.007(5) 0.024(5) 0.009(4) C39 0.056(6) 0.036(5) 0.042(5) 0.007(4) 0.014(4) 0.007(4) C40 0.064(7) 0.043(6) 0.062(7) -0.014(5) 0.026(5) 0.009(5) C41 0.042(6) 0.073(7) 0.050(6) -0.012(5) 0.017(5) -0.009(5) C42 0.045(6) 0.048(6) 0.027(5) -0.005(4) 0.011(4) 0.006(4) C43 0.065(7) 0.047(6) 0.051(6) -0.006(5) 0.025(5) 0.006(5) C44 0.059(7) 0.037(6) 0.080(8) -0.002(5) 0.034(6) -0.008(5) C45 0.050(6) 0.079(9) 0.031(5) -0.011(5) 0.011(4) 0.008(6) C46 0.038(5) 0.036(5) 0.033(5) 0.002(4) 0.011(4) 0.004(4) C47 0.041(6) 0.050(6) 0.049(6) 0.004(4) 0.010(5) 0.009(4) C48 0.047(6) 0.060(6) 0.046(6) 0.007(5) 0.018(5) 0.003(5) C49 0.037(6) 0.117(9) 0.054(7) 0.020(6) 0.015(5) 0.008(6) C50 0.058(8) 0.138(12) 0.090(10) 0.045(8) 0.042(7) 0.017(7) C51 0.078(9) 0.117(11) 0.054(7) 0.032(7) 0.034(6) 0.027(7) C52 0.067(7) 0.092(9) 0.034(5) 0.020(5) 0.017(5) 0.019(6) C53 0.028(5) 0.078(7) 0.039(5) -0.002(5) -0.003(4) -0.001(5) C54 0.041(6) 0.059(7) 0.037(5) 0.002(4) -0.001(4) 0.002(5) C55 0.043(6) 0.072(8) 0.062(7) 0.020(6) 0.012(5) -0.010(5) C56 0.052(6) 0.055(7) 0.057(7) 0.000(5) 0.019(5) -0.004(5) C57 0.053(6) 0.069(7) 0.027(5) 0.004(4) 0.003(4) 0.007(5) C58 0.037(6) 0.071(7) 0.053(6) -0.009(5) 0.023(5) -0.008(5) C59 0.043(6) 0.088(8) 0.042(6) -0.010(5) 0.009(5) -0.014(6) C60 0.064(7) 0.062(8) 0.043(6) 0.012(5) 0.003(5) 0.005(6) C61 0.032(5) 0.043(5) 0.053(6) -0.001(4) 0.004(4) 0.001(4) C62 0.032(5) 0.045(6) 0.047(6) 0.004(4) 0.008(4) 0.010(4) C63 0.035(5) 0.040(5) 0.036(5) 0.005(4) 0.003(4) 0.004(4) C64 0.040(5) 0.031(5) 0.041(5) 0.004(4) 0.008(4) 0.000(4) C65 0.035(5) 0.037(5) 0.049(6) 0.005(4) 0.012(4) 0.001(4) C66 0.038(5) 0.061(6) 0.032(5) 0.003(4) 0.015(4) -0.006(4) N1 0.035(4) 0.034(4) 0.038(4) 0.005(3) 0.005(3) -0.002(3) N2 0.036(4) 0.032(4) 0.047(5) 0.002(3) -0.003(3) 0.005(3) N3 0.028(4) 0.032(4) 0.047(4) 0.001(3) 0.004(3) -0.002(3) N4 0.043(5) 0.035(4) 0.032(4) 0.003(3) -0.006(3) 0.010(3) N5 0.038(4) 0.034(4) 0.042(4) -0.002(3) -0.001(3) 0.007(3) N6 0.032(4) 0.029(4) 0.056(5) -0.001(3) 0.009(3) 0.000(3) N7 0.036(4) 0.046(4) 0.027(4) 0.002(3) 0.008(3) 0.006(3) N8 0.032(4) 0.070(5) 0.034(4) 0.002(4) 0.009(3) -0.002(4) N9 0.030(4) 0.037(4) 0.037(4) 0.002(3) 0.010(3) 0.000(3) N10 0.028(4) 0.044(4) 0.026(4) -0.001(3) 0.002(3) 0.007(3) O1 0.047(4) 0.045(4) 0.075(5) -0.013(3) 0.019(4) -0.002(3) O2 0.060(4) 0.046(4) 0.053(4) -0.015(3) 0.017(3) 0.008(3) O1W 0.117(8) 0.121(8) 0.092(7) -0.017(6) 0.007(6) 0.009(6) O3 0.056(4) 0.056(4) 0.033(4) 0.005(3) 0.005(3) 0.008(3) O4 0.038(4) 0.057(4) 0.049(4) 0.001(3) -0.003(3) 0.016(3) O2W 0.069(5) 0.075(5) 0.055(4) 0.022(4) 0.009(4) 0.012(4) O3W 0.145(11) 0.083(8) 0.51(3) -0.059(12) 0.176(14) -0.005(7) O5 0.058(5) 0.088(6) 0.084(6) -0.041(4) 0.035(4) -0.019(4) O6 0.051(4) 0.059(5) 0.061(4) 0.003(4) 0.022(3) 0.011(3) O7 0.067(5) 0.056(5) 0.095(6) -0.001(4) 0.022(4) -0.003(4) O8 0.062(5) 0.089(6) 0.081(6) -0.004(4) 0.025(4) 0.008(4) Zn1 0.0321(5) 0.0351(6) 0.0350(5) 0.0024(4) 0.0041(4) 0.0028(4) Zn2 0.0495(7) 0.0522(7) 0.0622(8) 0.0002(6) 0.0235(6) 0.0016(5) Br1 0.0642(8) 0.0968(9) 0.0700(8) -0.0091(6) 0.0153(6) 0.0172(6) Br2 0.0839(9) 0.0757(9) 0.1105(11) 0.0361(7) 0.0372(8) 0.0193(7) Br3 0.0735(8) 0.0617(7) 0.0941(9) -0.0094(6) 0.0411(7) -0.0098(6) Br4 0.0643(8) 0.0903(9) 0.1120(11) -0.0310(8) 0.0441(7) -0.0120(7) Eu1 0.0379(3) 0.0522(3) 0.0360(3) 0.0047(2) 0.00974(18) 0.0135(2) Tb1 0.0379(3) 0.0522(3) 0.0360(3) 0.0047(2) 0.00974(18) 0.0135(2) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.310(10) . ? C1 N2 1.365(10) . ? C1 C61 1.513(12) . ? C2 C7 1.397(12) . ? C2 C3 1.398(11) . ? C2 N1 1.406(10) . ? C3 C4 1.384(12) . ? C3 N2 1.387(11) . ? C4 C5 1.320(15) . ? C5 C6 1.421(16) . ? C6 C7 1.398(14) . ? C8 N2 1.464(10) . ? C8 C9 1.539(12) . ? C9 C10 1.357(12) . ? C9 C14 1.370(12) . ? C10 C11 1.381(13) . ? C11 C12 1.402(12) . ? C12 C13 1.362(13) . ? C12 C15 1.526(13) . ? C13 C14 1.381(13) . ? C15 O1 1.258(12) . ? C15 O2 1.270(11) 3_666 ? C16 N3 1.322(10) . ? C16 N4 1.335(10) . ? C16 C62 1.496(11) . ? C17 N3 1.388(10) . ? C17 C22 1.389(12) . ? C17 C18 1.398(12) . ? C18 N4 1.377(11) . ? C18 C19 1.428(12) . ? C19 C20 1.356(14) . ? C20 C21 1.394(15) . ? C21 C22 1.427(14) . ? C23 N4 1.446(10) . ? C23 C24 1.511(11) . ? C24 C29 1.386(11) . ? C24 C25 1.386(11) . ? C25 C26 1.375(11) . ? C26 C27 1.369(11) . ? C27 C28 1.362(11) . ? C27 C30 1.512(11) . ? C28 C29 1.366(11) . ? C30 O3 1.233(10) . ? C30 O4 1.267(10) 1_545 ? C30 Tb1 2.904(8) 3_656 ? C30 Eu1 2.904(8) 3_656 ? C31 N5 1.319(10) . ? C31 N6 1.342(10) . ? C31 C64 1.504(11) . ? C32 C33 1.378(12) . ? C32 C37 1.391(13) . ? C32 N5 1.402(10) . ? C33 N6 1.373(11) . ? C33 C34 1.393(13) . ? C34 C35 1.378(16) . ? C35 C36 1.393(16) . ? C36 C37 1.364(14) . ? C38 N6 1.469(10) . ? C38 C39 1.513(12) . ? C39 C44 1.369(12) 1_455 ? C39 C40 1.387(12) 1_455 ? C40 C39 1.387(12) 1_655 ? C40 C41 1.423(12) . ? C41 C42 1.379(12) . ? C42 C43 1.371(13) . ? C42 C45 1.491(13) . ? C43 C44 1.389(13) . ? C44 C39 1.369(12) 1_655 ? C45 O5 1.254(12) . ? C45 O6 1.259(11) . ? C45 Eu1 2.806(10) . ? C46 N7 1.295(10) . ? C46 N8 1.357(10) . ? C46 C63 1.487(11) . ? C47 N7 1.372(11) . ? C47 C52 1.394(12) . ? C47 C48 1.394(12) . ? C48 C49 1.376(13) . ? C48 N8 1.385(11) . ? C49 C50 1.382(15) . ? C50 C51 1.387(15) . ? C51 C52 1.384(14) . ? C53 N8 1.457(10) . ? C53 C54 1.482(12) . ? C54 C55 1.379(12) . ? C54 C59 1.392(12) . ? C55 C56 1.372(13) . ? C56 C57 1.391(12) . ? C57 C58 1.390(13) . ? C57 C60 1.497(14) . ? C58 C59 1.380(13) . ? C60 O8 1.214(12) . ? C60 O7 1.306(12) . ? C61 N9 1.471(10) . ? C62 N9 1.471(10) . ? C63 N10 1.482(10) . ? C64 N10 1.459(10) . ? C65 N9 1.479(10) . ? C65 C66 1.506(11) . ? C66 N10 1.473(10) . ? N1 Zn1 2.084(6) . ? N3 Zn1 2.155(7) . ? N5 Zn1 2.114(7) . ? N7 Zn1 2.107(7) . ? N9 Zn1 2.282(6) . ? N10 Zn1 2.285(6) . ? O1 Eu1 2.314(7) . ? O2 C15 1.270(11) 3_666 ? O2 Eu1 2.344(6) . ? O1W Eu1 2.604(9) . ? O3 Tb1 2.392(6) 3_656 ? O3 Eu1 2.392(6) 3_656 ? O4 C30 1.267(10) 1_565 ? O4 Eu1 2.334(6) . ? O4 Tb1 2.711(6) 3_666 ? O4 Eu1 2.711(6) 3_666 ? O2W Eu1 2.455(6) . ? O5 Eu1 2.402(7) . ? O6 Eu1 2.507(6) . ? Zn2 Br3 2.3860(17) . ? Zn2 Br4 2.3903(16) . ? Zn2 Br2 2.4023(17) . ? Zn2 Br1 2.4106(17) . ? Eu1 O3 2.392(6) 3_656 ? Eu1 O4 2.711(6) 3_666 ? Eu1 C30 2.904(8) 3_656 ? Eu1 Tb1 3.9198(9) 3_666 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 N2 112.9(8) . . ? N1 C1 C61 123.0(7) . . ? N2 C1 C61 124.1(8) . . ? C7 C2 C3 120.9(8) . . ? C7 C2 N1 130.0(8) . . ? C3 C2 N1 109.0(8) . . ? C4 C3 N2 132.8(9) . . ? C4 C3 C2 121.6(9) . . ? N2 C3 C2 105.6(7) . . ? C5 C4 C3 117.6(10) . . ? C4 C5 C6 123.6(11) . . ? C7 C6 C5 119.5(11) . . ? C2 C7 C6 116.8(10) . . ? N2 C8 C9 109.4(7) . . ? C10 C9 C14 119.8(9) . . ? C10 C9 C8 120.2(8) . . ? C14 C9 C8 119.9(9) . . ? C9 C10 C11 120.2(9) . . ? C10 C11 C12 120.0(9) . . ? C13 C12 C11 119.0(9) . . ? C13 C12 C15 121.1(9) . . ? C11 C12 C15 119.8(9) . . ? C12 C13 C14 120.0(9) . . ? C9 C14 C13 120.9(10) . . ? O1 C15 O2 127.5(10) . 3_666 ? O1 C15 C12 117.4(9) . . ? O2 C15 C12 115.0(10) 3_666 . ? N3 C16 N4 113.4(8) . . ? N3 C16 C62 123.1(7) . . ? N4 C16 C62 123.4(8) . . ? N3 C17 C22 131.0(8) . . ? N3 C17 C18 107.4(7) . . ? C22 C17 C18 121.5(8) . . ? N4 C18 C17 107.2(7) . . ? N4 C18 C19 131.1(9) . . ? C17 C18 C19 121.6(9) . . ? C20 C19 C18 116.3(10) . . ? C19 C20 C21 123.3(10) . . ? C20 C21 C22 120.9(10) . . ? C17 C22 C21 116.4(10) . . ? N4 C23 C24 112.8(7) . . ? C29 C24 C25 117.0(7) . . ? C29 C24 C23 119.7(8) . . ? C25 C24 C23 123.4(7) . . ? C26 C25 C24 121.3(8) . . ? C27 C26 C25 120.9(8) . . ? C28 C27 C26 117.8(8) . . ? C28 C27 C30 123.1(8) . . ? C26 C27 C30 119.0(8) . . ? C27 C28 C29 122.3(8) . . ? C28 C29 C24 120.5(8) . . ? O3 C30 O4 122.0(8) . 1_545 ? O3 C30 C27 119.9(8) . . ? O4 C30 C27 118.1(9) 1_545 . ? O3 C30 Tb1 53.8(4) . 3_656 ? O4 C30 Tb1 68.6(4) 1_545 3_656 ? C27 C30 Tb1 170.2(6) . 3_656 ? O3 C30 Eu1 53.8(4) . 3_656 ? O4 C30 Eu1 68.6(4) 1_545 3_656 ? C27 C30 Eu1 170.2(6) . 3_656 ? Tb1 C30 Eu1 0.000(19) 3_656 3_656 ? N5 C31 N6 113.2(7) . . ? N5 C31 C64 122.6(7) . . ? N6 C31 C64 124.2(7) . . ? C33 C32 C37 120.9(9) . . ? C33 C32 N5 108.2(8) . . ? C37 C32 N5 131.0(9) . . ? N6 C33 C32 107.3(7) . . ? N6 C33 C34 130.7(9) . . ? C32 C33 C34 121.9(9) . . ? C35 C34 C33 116.3(10) . . ? C34 C35 C36 121.8(11) . . ? C37 C36 C35 121.3(11) . . ? C36 C37 C32 117.7(10) . . ? N6 C38 C39 109.8(7) . . ? C44 C39 C40 118.2(9) 1_455 1_455 ? C44 C39 C38 121.6(8) 1_455 . ? C40 C39 C38 120.2(8) 1_455 . ? C39 C40 C41 121.1(9) 1_655 . ? C42 C41 C40 118.7(9) . . ? C43 C42 C41 119.9(8) . . ? C43 C42 C45 122.9(9) . . ? C41 C42 C45 117.1(9) . . ? C42 C43 C44 120.7(9) . . ? C39 C44 C43 121.3(9) 1_655 . ? O5 C45 O6 121.6(9) . . ? O5 C45 C42 119.9(9) . . ? O6 C45 C42 118.4(10) . . ? O5 C45 Eu1 58.5(5) . . ? O6 C45 Eu1 63.3(5) . . ? C42 C45 Eu1 172.4(6) . . ? N7 C46 N8 111.7(7) . . ? N7 C46 C63 122.4(7) . . ? N8 C46 C63 125.9(7) . . ? N7 C47 C52 131.0(9) . . ? N7 C47 C48 108.2(8) . . ? C52 C47 C48 120.7(9) . . ? C49 C48 N8 132.1(9) . . ? C49 C48 C47 122.3(9) . . ? N8 C48 C47 105.6(8) . . ? C48 C49 C50 116.1(10) . . ? C49 C50 C51 123.0(10) . . ? C52 C51 C50 120.5(10) . . ? C51 C52 C47 117.3(10) . . ? N8 C53 C54 112.0(7) . . ? C55 C54 C59 118.3(9) . . ? C55 C54 C53 120.2(9) . . ? C59 C54 C53 121.4(9) . . ? C56 C55 C54 120.8(9) . . ? C55 C56 C57 120.7(9) . . ? C58 C57 C56 119.2(9) . . ? C58 C57 C60 119.6(9) . . ? C56 C57 C60 121.2(9) . . ? C59 C58 C57 119.1(9) . . ? C58 C59 C54 121.8(9) . . ? O8 C60 O7 123.9(10) . . ? O8 C60 C57 122.8(10) . . ? O7 C60 C57 113.2(10) . . ? N9 C61 C1 106.0(6) . . ? N9 C62 C16 112.2(7) . . ? N10 C63 C46 107.9(6) . . ? N10 C64 C31 112.8(6) . . ? N9 C65 C66 110.7(7) . . ? N10 C66 C65 111.5(7) . . ? C1 N1 C2 105.5(7) . . ? C1 N1 Zn1 111.7(5) . . ? C2 N1 Zn1 142.7(6) . . ? C1 N2 C3 107.0(7) . . ? C1 N2 C8 127.4(8) . . ? C3 N2 C8 125.5(7) . . ? C16 N3 C17 105.8(7) . . ? C16 N3 Zn1 113.3(5) . . ? C17 N3 Zn1 135.8(6) . . ? C16 N4 C18 106.1(7) . . ? C16 N4 C23 126.8(8) . . ? C18 N4 C23 125.2(7) . . ? C31 N5 C32 105.0(7) . . ? C31 N5 Zn1 114.7(5) . . ? C32 N5 Zn1 138.8(6) . . ? C31 N6 C33 106.3(7) . . ? C31 N6 C38 127.9(7) . . ? C33 N6 C38 123.9(7) . . ? C46 N7 C47 107.6(7) . . ? C46 N7 Zn1 112.3(6) . . ? C47 N7 Zn1 139.4(6) . . ? C46 N8 C48 106.8(7) . . ? C46 N8 C53 129.1(7) . . ? C48 N8 C53 124.0(7) . . ? C62 N9 C61 110.4(6) . . ? C62 N9 C65 111.7(6) . . ? C61 N9 C65 114.3(6) . . ? C62 N9 Zn1 110.4(5) . . ? C61 N9 Zn1 103.1(5) . . ? C65 N9 Zn1 106.4(5) . . ? C64 N10 C66 110.6(7) . . ? C64 N10 C63 112.7(6) . . ? C66 N10 C63 114.8(6) . . ? C64 N10 Zn1 109.5(5) . . ? C66 N10 Zn1 106.2(5) . . ? C63 N10 Zn1 102.4(5) . . ? C15 O1 Eu1 135.6(6) . . ? C15 O2 Eu1 133.7(7) 3_666 . ? C30 O3 Tb1 101.6(5) . 3_656 ? C30 O3 Eu1 101.6(5) . 3_656 ? Tb1 O3 Eu1 0.00(3) 3_656 3_656 ? C30 O4 Eu1 164.7(6) 1_565 . ? C30 O4 Tb1 85.6(5) 1_565 3_666 ? Eu1 O4 Tb1 101.7(2) . 3_666 ? C30 O4 Eu1 85.6(5) 1_565 3_666 ? Eu1 O4 Eu1 101.7(2) . 3_666 ? Tb1 O4 Eu1 0.00(3) 3_666 3_666 ? C45 O5 Eu1 95.1(6) . . ? C45 O6 Eu1 90.0(6) . . ? N1 Zn1 N7 128.0(3) . . ? N1 Zn1 N5 94.4(2) . . ? N7 Zn1 N5 91.7(3) . . ? N1 Zn1 N3 90.7(3) . . ? N7 Zn1 N3 94.3(3) . . ? N5 Zn1 N3 167.2(3) . . ? N1 Zn1 N9 77.3(2) . . ? N7 Zn1 N9 154.0(2) . . ? N5 Zn1 N9 91.9(3) . . ? N3 Zn1 N9 77.8(2) . . ? N1 Zn1 N10 155.3(3) . . ? N7 Zn1 N10 76.3(2) . . ? N5 Zn1 N10 78.6(2) . . ? N3 Zn1 N10 91.9(2) . . ? N9 Zn1 N10 79.2(2) . . ? Br3 Zn2 Br4 110.34(6) . . ? Br3 Zn2 Br2 109.96(7) . . ? Br4 Zn2 Br2 109.72(6) . . ? Br3 Zn2 Br1 109.50(6) . . ? Br4 Zn2 Br1 108.57(6) . . ? Br2 Zn2 Br1 108.73(6) . . ? O1 Eu1 O4 75.4(2) . . ? O1 Eu1 O2 137.2(2) . . ? O4 Eu1 O2 79.1(2) . . ? O1 Eu1 O3 79.3(2) . 3_656 ? O4 Eu1 O3 127.7(2) . 3_656 ? O2 Eu1 O3 90.1(2) . 3_656 ? O1 Eu1 O5 81.5(3) . . ? O4 Eu1 O5 139.6(2) . . ? O2 Eu1 O5 137.1(2) . . ? O3 Eu1 O5 78.2(2) 3_656 . ? O1 Eu1 O2W 134.2(2) . . ? O4 Eu1 O2W 81.9(2) . . ? O2 Eu1 O2W 73.8(2) . . ? O3 Eu1 O2W 143.6(2) 3_656 . ? O5 Eu1 O2W 91.5(3) . . ? O1 Eu1 O6 130.7(2) . . ? O4 Eu1 O6 151.8(2) . . ? O2 Eu1 O6 84.0(2) . . ? O3 Eu1 O6 74.3(2) 3_656 . ? O5 Eu1 O6 53.0(2) . . ? O2W Eu1 O6 71.7(2) . . ? O1 Eu1 O1W 68.0(3) . . ? O4 Eu1 O1W 77.8(3) . . ? O2 Eu1 O1W 137.9(3) . . ? O3 Eu1 O1W 131.6(3) 3_656 . ? O5 Eu1 O1W 62.9(3) . . ? O2W Eu1 O1W 68.6(3) . . ? O6 Eu1 O1W 100.9(3) . . ? O1 Eu1 O4 71.2(2) . 3_666 ? O4 Eu1 O4 78.3(2) . 3_666 ? O2 Eu1 O4 70.3(2) . 3_666 ? O3 Eu1 O4 50.3(2) 3_656 3_666 ? O5 Eu1 O4 124.5(2) . 3_666 ? O2W Eu1 O4 141.5(2) . 3_666 ? O6 Eu1 O4 116.9(2) . 3_666 ? O1W Eu1 O4 136.6(3) . 3_666 ? O1 Eu1 C45 105.8(3) . . ? O4 Eu1 C45 157.7(2) . . ? O2 Eu1 C45 110.6(3) . . ? O3 Eu1 C45 73.4(2) 3_656 . ? O5 Eu1 C45 26.4(3) . . ? O2W Eu1 C45 81.8(3) . . ? O6 Eu1 C45 26.7(3) . . ? O1W Eu1 C45 82.2(3) . . ? O4 Eu1 C45 123.6(2) 3_666 . ? O1 Eu1 C30 72.3(2) . 3_656 ? O4 Eu1 C30 103.4(3) . 3_656 ? O2 Eu1 C30 81.0(2) . 3_656 ? O3 Eu1 C30 24.6(2) 3_656 3_656 ? O5 Eu1 C30 100.4(3) . 3_656 ? O2W Eu1 C30 152.8(2) . 3_656 ? O6 Eu1 C30 96.0(2) . 3_656 ? O1W Eu1 C30 138.5(3) . 3_656 ? O4 Eu1 C30 25.8(2) 3_666 3_656 ? C45 Eu1 C30 98.0(3) . 3_656 ? O1 Eu1 Tb1 68.13(16) . 3_666 ? O4 Eu1 Tb1 42.62(14) . 3_666 ? O2 Eu1 Tb1 69.76(16) . 3_666 ? O3 Eu1 Tb1 85.57(16) 3_656 3_666 ? O5 Eu1 Tb1 147.7(2) . 3_666 ? O2W Eu1 Tb1 117.22(16) . 3_666 ? O6 Eu1 Tb1 146.88(16) . 3_666 ? O1W Eu1 Tb1 112.1(2) . 3_666 ? O4 Eu1 Tb1 35.67(12) 3_666 3_666 ? C45 Eu1 Tb1 158.98(19) . 3_666 ? C30 Eu1 Tb1 61.0(2) 3_656 3_666 ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 24.96 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.748 _refine_diff_density_min -1.195 _refine_diff_density_rms 0.132 data_ifmc-25 _database_code_depnum_ccdc_archive 'CCDC 879890' #TrackingRef 'IFMC-21-25.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C66 H59 Br4 N10 O11 Tb Zn2' _chemical_formula_sum 'C66 H59 Br4 N10 O11 Tb Zn2' _chemical_formula_weight 1777.53 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' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/n _symmetry_space_group_name_Hall -P2yn 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 15.6340(8) _cell_length_b 13.4910(7) _cell_length_c 33.0790(18) _cell_angle_alpha 90.0000(10) _cell_angle_beta 99.7480(10) _cell_angle_gamma 90.0000(10) _cell_volume 6876.2(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.717 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3512 _exptl_absorpt_coefficient_mu 4.099 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4154 _exptl_absorpt_correction_T_max 0.4658 _exptl_absorpt_process_details 'SADABS(Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX CCD area-detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 36569 _diffrn_reflns_av_R_equivalents 0.0431 _diffrn_reflns_av_sigmaI/netI 0.0617 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_theta_min 1.25 _diffrn_reflns_theta_max 26.00 _reflns_number_total 13485 _reflns_number_gt 8287 _reflns_threshold_expression >2\s(I) _computing_data_collection 'SMART (Bruker, 1997)' _computing_cell_refinement 'SMART (Bruker, 1997)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97(Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-PLUS (Sheldrick, 1990)' _computing_publication_material SHELXL-97 _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^ > 2\s(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^)+(0.0839P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13485 _refine_ls_number_parameters 847 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0927 _refine_ls_R_factor_gt 0.0491 _refine_ls_wR_factor_ref 0.1543 _refine_ls_wR_factor_gt 0.1355 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.2248(4) -0.0574(4) -0.09719(17) 0.0374(14) Uani 1 1 d . . . C2 C 0.1412(4) -0.1313(5) -0.06081(18) 0.0432(15) Uani 1 1 d . . . C3 C 0.2264(4) -0.1500(5) -0.04201(19) 0.0454(16) Uani 1 1 d . . . C4 C 0.2462(5) -0.2098(6) -0.0075(2) 0.062(2) Uani 1 1 d . . . H4 H 0.3033 -0.2240 0.0041 0.074 Uiso 1 1 calc R . . C5 C 0.1788(6) -0.2462(7) 0.0082(2) 0.079(3) Uani 1 1 d . . . H5 H 0.1899 -0.2848 0.0317 0.095 Uiso 1 1 calc R . . C6 C 0.0926(6) -0.2283(7) -0.0095(3) 0.084(3) Uani 1 1 d . . . H6 H 0.0484 -0.2553 0.0026 0.100 Uiso 1 1 calc R . . C7 C 0.0713(5) -0.1717(6) -0.0445(2) 0.061(2) Uani 1 1 d . . . H7 H 0.0139 -0.1608 -0.0566 0.073 Uiso 1 1 calc R . . C8 C 0.3733(4) -0.0991(5) -0.0585(2) 0.0483(17) Uani 1 1 d . . . H8A H 0.3957 -0.1171 -0.0832 0.058 Uiso 1 1 calc R . . H8B H 0.3958 -0.1462 -0.0372 0.058 Uiso 1 1 calc R . . C9 C 0.4037(4) 0.0043(5) -0.04523(19) 0.0439(15) Uani 1 1 d . . . C10 C 0.4574(4) 0.0557(6) -0.0663(2) 0.0550(18) Uani 1 1 d . . . H10 H 0.4768 0.0265 -0.0886 0.066 Uiso 1 1 calc R . . C11 C 0.4831(4) 0.1517(6) -0.0545(2) 0.0546(18) Uani 1 1 d . . . H11 H 0.5182 0.1869 -0.0695 0.066 Uiso 1 1 calc R . . C12 C 0.4565(4) 0.1964(5) -0.01987(19) 0.0431(15) Uani 1 1 d . . . C13 C 0.4034(4) 0.1410(6) 0.0012(2) 0.0548(18) Uani 1 1 d . . . H13 H 0.3842 0.1680 0.0240 0.066 Uiso 1 1 calc R . . C14 C 0.3791(4) 0.0465(6) -0.0114(2) 0.0546(18) Uani 1 1 d . . . H14 H 0.3448 0.0101 0.0036 0.066 Uiso 1 1 calc R . . C15 C 0.4818(4) 0.2997(6) -0.0079(2) 0.0508(18) Uani 1 1 d . . . C16 C 0.1098(4) -0.1632(4) -0.18816(16) 0.0347(13) Uani 1 1 d . . . C17 C -0.0201(4) -0.2042(5) -0.18229(17) 0.0410(15) Uani 1 1 d . . . C18 C 0.0207(4) -0.2886(5) -0.19439(16) 0.0416(15) Uani 1 1 d . . . C19 C -0.0210(5) -0.3800(5) -0.19964(19) 0.0572(19) Uani 1 1 d . . . H19 H 0.0061 -0.4362 -0.2078 0.069 Uiso 1 1 calc R . . C20 C -0.1036(6) -0.3822(6) -0.1921(2) 0.068(2) Uani 1 1 d . . . H20 H -0.1336 -0.4419 -0.1956 0.081 Uiso 1 1 calc R . . C21 C -0.1453(5) -0.3012(7) -0.1797(2) 0.066(2) Uani 1 1 d . . . H21 H -0.2016 -0.3082 -0.1745 0.080 Uiso 1 1 calc R . . C22 C -0.1056(4) -0.2089(6) -0.1747(2) 0.0546(18) Uani 1 1 d . . . H22 H -0.1340 -0.1535 -0.1668 0.066 Uiso 1 1 calc R . . C23 C 0.1749(4) -0.3268(5) -0.20107(17) 0.0480(16) Uani 1 1 d . . . H23A H 0.2193 -0.2918 -0.2126 0.058 Uiso 1 1 calc R . . H23B H 0.1541 -0.3808 -0.2195 0.058 Uiso 1 1 calc R . . C24 C 0.2150(4) -0.3694(4) -0.15968(17) 0.0380(14) Uani 1 1 d . . . C25 C 0.2837(4) -0.4359(5) -0.15737(19) 0.0480(17) Uani 1 1 d . . . H25 H 0.3020 -0.4571 -0.1813 0.058 Uiso 1 1 calc R . . C26 C 0.3250(4) -0.4708(5) -0.11971(19) 0.0482(17) Uani 1 1 d . . . H26 H 0.3719 -0.5137 -0.1184 0.058 Uiso 1 1 calc R . . C27 C 0.2971(4) -0.4425(4) -0.08425(17) 0.0359(14) Uani 1 1 d . . . C28 C 0.2262(4) -0.3822(5) -0.08652(17) 0.0403(15) Uani 1 1 d . . . H28 H 0.2052 -0.3662 -0.0627 0.048 Uiso 1 1 calc R . . C29 C 0.1852(4) -0.3448(5) -0.12354(17) 0.0425(15) Uani 1 1 d . . . H29 H 0.1377 -0.3030 -0.1244 0.051 Uiso 1 1 calc R . . C30 C 0.3455(4) -0.4714(5) -0.04254(19) 0.0401(15) Uani 1 1 d . . . C31 C 0.0709(3) 0.2223(4) -0.14011(18) 0.0359(13) Uani 1 1 d . . . C32 C 0.1254(4) 0.1885(5) -0.07701(18) 0.0443(15) Uani 1 1 d . . . C33 C 0.1159(4) 0.2914(5) -0.0805(2) 0.0461(16) Uani 1 1 d . . . C34 C 0.1421(4) 0.3536(6) -0.0476(2) 0.064(2) Uani 1 1 d . . . H34 H 0.1382 0.4221 -0.0502 0.077 Uiso 1 1 calc R . . C35 C 0.1745(5) 0.3087(7) -0.0104(3) 0.079(3) Uani 1 1 d . . . H35 H 0.1925 0.3486 0.0124 0.095 Uiso 1 1 calc R . . C36 C 0.1812(5) 0.2070(7) -0.0059(2) 0.079(3) Uani 1 1 d . . . H36 H 0.2020 0.1803 0.0198 0.094 Uiso 1 1 calc R . . C37 C 0.1574(5) 0.1439(6) -0.0392(2) 0.071(2) Uani 1 1 d . . . H37 H 0.1626 0.0755 -0.0366 0.085 Uiso 1 1 calc R . . C38 C 0.0454(4) 0.4057(5) -0.1355(2) 0.0489(17) Uani 1 1 d . . . H38A H 0.0330 0.4059 -0.1653 0.059 Uiso 1 1 calc R . . H38B H 0.0871 0.4580 -0.1268 0.059 Uiso 1 1 calc R . . C39 C -0.0367(4) 0.4254(5) -0.11886(18) 0.0421(15) Uani 1 1 d . . . C40 C -0.0531(5) 0.5164(5) -0.1020(2) 0.0538(18) Uani 1 1 d . . . H40 H -0.0105 0.5652 -0.0992 0.065 Uiso 1 1 calc R . . C41 C -0.1311(4) 0.5361(6) -0.0893(2) 0.0539(18) Uani 1 1 d . . . H41 H -0.1409 0.5983 -0.0789 0.065 Uiso 1 1 calc R . . C42 C -0.1943(4) 0.4644(5) -0.09203(18) 0.0454(16) Uani 1 1 d . . . C43 C -0.1801(4) 0.3716(5) -0.1076(2) 0.0536(18) Uani 1 1 d . . . H43 H -0.2221 0.3222 -0.1092 0.064 Uiso 1 1 calc R . . C44 C -0.1004(4) 0.3538(5) -0.1210(2) 0.0532(18) Uani 1 1 d . . . H44 H -0.0905 0.2918 -0.1316 0.064 Uiso 1 1 calc R . . C45 C -0.2790(4) 0.4840(6) -0.07854(19) 0.0521(19) Uani 1 1 d . . . C46 C -0.1097(4) 0.0604(4) -0.18207(17) 0.0368(14) Uani 1 1 d . . . C47 C -0.1367(4) 0.0314(5) -0.12087(19) 0.0445(16) Uani 1 1 d . . . C48 C -0.2164(4) 0.0479(5) -0.14574(19) 0.0477(16) Uani 1 1 d . . . C49 C -0.2923(4) 0.0438(7) -0.1304(2) 0.070(2) Uani 1 1 d . . . H49 H -0.3455 0.0540 -0.1473 0.084 Uiso 1 1 calc R . . C50 C -0.2874(5) 0.0244(8) -0.0901(3) 0.089(3) Uani 1 1 d . . . H50 H -0.3387 0.0190 -0.0795 0.107 Uiso 1 1 calc R . . C51 C -0.2086(6) 0.0123(7) -0.0636(3) 0.085(3) Uani 1 1 d . . . H51 H -0.2079 0.0037 -0.0357 0.102 Uiso 1 1 calc R . . C52 C -0.1315(5) 0.0130(6) -0.0790(2) 0.064(2) Uani 1 1 d . . . H52 H -0.0785 0.0017 -0.0621 0.076 Uiso 1 1 calc R . . C53 C -0.2618(4) 0.0976(5) -0.21955(19) 0.0467(16) Uani 1 1 d . . . H53A H -0.3092 0.0503 -0.2233 0.056 Uiso 1 1 calc R . . H53B H -0.2355 0.0967 -0.2441 0.056 Uiso 1 1 calc R . . C54 C -0.2969(4) 0.1991(5) -0.21405(18) 0.0423(15) Uani 1 1 d . . . C55 C -0.2452(4) 0.2800(6) -0.2157(2) 0.0558(18) Uani 1 1 d . . . H55 H -0.1901 0.2720 -0.2222 0.067 Uiso 1 1 calc R . . C56 C -0.2736(4) 0.3725(6) -0.2080(2) 0.0557(18) Uani 1 1 d . . . H56 H -0.2372 0.4266 -0.2090 0.067 Uiso 1 1 calc R . . C57 C -0.3559(4) 0.3870(5) -0.19856(19) 0.0485(17) Uani 1 1 d . . . C58 C -0.4099(4) 0.3058(6) -0.1988(2) 0.0558(19) Uani 1 1 d . . . H58 H -0.4662 0.3141 -0.1937 0.067 Uiso 1 1 calc R . . C59 C -0.3806(4) 0.2127(6) -0.20644(19) 0.0540(18) Uani 1 1 d . . . H59 H -0.4172 0.1583 -0.2065 0.065 Uiso 1 1 calc R . . C60 C -0.3873(5) 0.4843(6) -0.1864(2) 0.059(2) Uani 1 1 d . . . C61 C 0.2532(4) 0.0031(5) -0.13091(18) 0.0417(14) Uani 1 1 d . . . H61A H 0.2596 0.0722 -0.1228 0.050 Uiso 1 1 calc R . . H61B H 0.3086 -0.0207 -0.1365 0.050 Uiso 1 1 calc R . . C62 C 0.1917(4) -0.1056(5) -0.18661(19) 0.0407(15) Uani 1 1 d . . . H62A H 0.2394 -0.1427 -0.1711 0.049 Uiso 1 1 calc R . . H62B H 0.2034 -0.0969 -0.2143 0.049 Uiso 1 1 calc R . . C63 C 0.0329(4) 0.2099(5) -0.18417(18) 0.0410(15) Uani 1 1 d . . . H63A H -0.0255 0.2368 -0.1889 0.049 Uiso 1 1 calc R . . H63B H 0.0670 0.2477 -0.2007 0.049 Uiso 1 1 calc R . . C64 C -0.0593(3) 0.0753(5) -0.21606(17) 0.0390(14) Uani 1 1 d . . . H64A H -0.0580 0.0144 -0.2315 0.047 Uiso 1 1 calc R . . H64B H -0.0862 0.1265 -0.2346 0.047 Uiso 1 1 calc R . . C65 C 0.1842(4) 0.0751(5) -0.19794(18) 0.0419(15) Uani 1 1 d . . . H65A H 0.2268 0.0626 -0.2155 0.050 Uiso 1 1 calc R . . H65B H 0.1991 0.1371 -0.1836 0.050 Uiso 1 1 calc R . . C66 C 0.0949(3) 0.0837(5) -0.22391(17) 0.0376(14) Uani 1 1 d . . . H66A H 0.0949 0.1364 -0.2438 0.045 Uiso 1 1 calc R . . H66B H 0.0803 0.0222 -0.2387 0.045 Uiso 1 1 calc R . . N1 N 0.1415(3) -0.0718(4) -0.09568(14) 0.0369(11) Uani 1 1 d . . . N2 N 0.2792(3) -0.1039(4) -0.06654(14) 0.0404(12) Uani 1 1 d . . . N3 N 0.0381(3) -0.1259(4) -0.17860(14) 0.0371(11) Uani 1 1 d . . . N4 N 0.1033(3) -0.2594(4) -0.19865(14) 0.0382(12) Uani 1 1 d . . . N5 N 0.0964(3) 0.1465(4) -0.11533(14) 0.0392(12) Uani 1 1 d . . . N6 N 0.0830(3) 0.3096(4) -0.12100(15) 0.0391(12) Uani 1 1 d . . . N7 N -0.0711(3) 0.0371(4) -0.14445(14) 0.0376(11) Uani 1 1 d . . . N8 N -0.1975(3) 0.0675(4) -0.18455(14) 0.0421(12) Uani 1 1 d . . . N9 N 0.1866(3) -0.0072(3) -0.16743(15) 0.0373(11) Uani 1 1 d . . . N10 N 0.0297(3) 0.1050(4) -0.19768(13) 0.0332(11) Uani 1 1 d . . . O1 O 0.4431(3) 0.3395(4) 0.01918(14) 0.0581(12) Uani 1 1 d . . . O2 O 0.5389(3) 0.3398(3) -0.02475(14) 0.0542(12) Uani 1 1 d . . . O1W O 0.4778(3) 0.4061(4) 0.10429(15) 0.0687(15) Uani 1 1 d . . . O3 O 0.3088(3) -0.4694(3) -0.01207(13) 0.0490(11) Uani 1 1 d . . . O2W O 0.4969(6) 0.6119(8) 0.1059(3) 0.175(4) Uani 1 1 d . . . O4 O 0.5754(3) 0.4965(3) 0.03879(13) 0.0524(12) Uani 1 1 d . . . O3W O -0.3534(5) 0.7200(6) -0.1473(4) 0.186(5) Uani 1 1 d . . . O5 O -0.2964(3) 0.5683(4) -0.06658(14) 0.0563(12) Uani 1 1 d . . . O6 O -0.3320(3) 0.4124(4) -0.07840(16) 0.0746(16) Uani 1 1 d . . . O7 O -0.4576(4) 0.4987(4) -0.17694(17) 0.0752(16) Uani 1 1 d . . . O8 O -0.3279(3) 0.5564(4) -0.18537(16) 0.0691(14) Uani 1 1 d . . . H8 H -0.3480 0.6086 -0.1785 0.104 Uiso 1 1 calc R . . Zn1 Zn 0.06069(4) 0.00551(5) -0.141304(19) 0.03418(17) Uani 1 1 d . . . Zn2 Zn 0.43838(5) 0.90535(6) 0.78732(2) 0.0539(2) Uani 1 1 d . . . Br1 Br 0.57504(5) 0.87839(8) 0.76563(3) 0.0859(3) Uani 1 1 d . . . Br2 Br 0.32325(5) 0.87942(7) 0.72984(3) 0.0764(3) Uani 1 1 d . . . Br3 Br 0.42195(6) 0.78819(7) 0.84042(3) 0.0861(3) Uani 1 1 d . . . Br4 Br 0.42936(5) 1.07048(6) 0.81237(3) 0.0716(2) Uani 1 1 d . . . Tb1 Tb 0.426929(19) 0.49967(3) 0.042115(9) 0.04430(11) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.039(3) 0.034(4) 0.039(3) 0.000(3) 0.004(3) 0.003(3) C2 0.058(4) 0.034(4) 0.037(3) 0.002(3) 0.007(3) 0.011(3) C3 0.055(4) 0.036(4) 0.042(4) 0.004(3) 0.001(3) 0.001(3) C4 0.081(5) 0.065(5) 0.034(4) 0.008(4) -0.006(4) 0.019(4) C5 0.106(7) 0.072(6) 0.061(5) 0.027(4) 0.021(5) 0.008(5) C6 0.108(7) 0.078(6) 0.073(6) 0.028(5) 0.037(5) -0.004(6) C7 0.064(5) 0.064(5) 0.058(5) 0.015(4) 0.021(4) 0.000(4) C8 0.038(4) 0.056(4) 0.046(4) 0.002(3) -0.006(3) 0.017(3) C9 0.033(3) 0.054(4) 0.041(3) -0.004(3) -0.005(3) 0.006(3) C10 0.047(4) 0.063(5) 0.055(4) -0.014(4) 0.008(3) 0.001(4) C11 0.041(4) 0.067(5) 0.059(4) -0.005(4) 0.017(3) 0.002(4) C12 0.035(3) 0.050(4) 0.044(4) -0.010(3) 0.006(3) 0.006(3) C13 0.053(4) 0.068(5) 0.044(4) -0.003(4) 0.010(3) 0.004(4) C14 0.057(4) 0.064(5) 0.045(4) -0.005(4) 0.017(3) -0.007(4) C15 0.044(4) 0.056(5) 0.050(4) -0.002(3) 0.001(3) 0.017(3) C16 0.042(3) 0.036(4) 0.024(3) 0.005(3) -0.001(2) 0.003(3) C17 0.045(4) 0.040(4) 0.034(3) 0.006(3) -0.007(3) -0.008(3) C18 0.055(4) 0.036(4) 0.028(3) 0.003(3) -0.009(3) 0.001(3) C19 0.073(5) 0.046(4) 0.044(4) 0.005(3) -0.015(4) -0.005(4) C20 0.079(6) 0.058(5) 0.056(5) 0.008(4) -0.018(4) -0.027(5) C21 0.050(4) 0.076(6) 0.069(5) 0.014(4) 0.001(4) -0.022(4) C22 0.039(4) 0.061(5) 0.061(4) 0.004(4) 0.003(3) -0.010(3) C23 0.068(4) 0.043(4) 0.032(3) -0.002(3) 0.005(3) 0.013(3) C24 0.045(4) 0.030(3) 0.036(3) -0.004(3) -0.003(3) 0.001(3) C25 0.047(4) 0.057(5) 0.040(4) -0.007(3) 0.006(3) 0.014(3) C26 0.044(4) 0.050(4) 0.047(4) -0.004(3) -0.003(3) 0.014(3) C27 0.040(3) 0.033(3) 0.034(3) -0.004(3) 0.004(3) 0.001(3) C28 0.041(3) 0.048(4) 0.031(3) 0.000(3) 0.006(3) 0.002(3) C29 0.052(4) 0.035(4) 0.038(3) -0.001(3) 0.002(3) 0.011(3) C30 0.041(4) 0.036(4) 0.041(4) 0.000(3) -0.001(3) 0.005(3) C31 0.028(3) 0.033(3) 0.047(4) 0.002(3) 0.008(3) 0.001(3) C32 0.041(4) 0.048(4) 0.040(4) -0.006(3) -0.005(3) 0.007(3) C33 0.037(3) 0.045(4) 0.057(4) -0.008(3) 0.008(3) -0.003(3) C34 0.056(5) 0.060(5) 0.075(5) -0.022(4) 0.008(4) 0.004(4) C35 0.075(6) 0.087(7) 0.068(6) -0.044(5) -0.009(4) 0.004(5) C36 0.094(6) 0.077(6) 0.053(5) -0.017(4) -0.021(4) 0.019(5) C37 0.090(6) 0.063(5) 0.049(4) -0.008(4) -0.018(4) 0.019(4) C38 0.052(4) 0.036(4) 0.064(4) 0.004(3) 0.024(3) -0.001(3) C39 0.048(4) 0.038(4) 0.044(4) 0.005(3) 0.018(3) 0.004(3) C40 0.059(4) 0.039(4) 0.067(5) -0.001(3) 0.022(4) -0.006(3) C41 0.058(4) 0.047(4) 0.063(4) -0.006(4) 0.026(4) 0.007(4) C42 0.049(4) 0.055(4) 0.032(3) -0.006(3) 0.009(3) 0.011(3) C43 0.051(4) 0.062(5) 0.052(4) -0.009(4) 0.021(3) -0.008(4) C44 0.053(4) 0.052(4) 0.058(4) -0.013(3) 0.020(3) 0.004(3) C45 0.046(4) 0.080(6) 0.030(3) -0.013(3) 0.007(3) 0.002(4) C46 0.042(3) 0.035(4) 0.035(3) -0.003(3) 0.008(3) 0.002(3) C47 0.039(4) 0.054(4) 0.043(4) 0.006(3) 0.015(3) 0.007(3) C48 0.045(4) 0.058(4) 0.043(4) 0.015(3) 0.015(3) 0.007(3) C49 0.038(4) 0.111(7) 0.066(5) 0.016(5) 0.021(4) 0.013(4) C50 0.058(5) 0.140(9) 0.081(6) 0.045(6) 0.043(5) 0.030(5) C51 0.084(6) 0.122(8) 0.060(5) 0.042(5) 0.043(5) 0.032(5) C52 0.065(5) 0.088(6) 0.041(4) 0.019(4) 0.018(3) 0.020(4) C53 0.031(3) 0.065(5) 0.043(4) 0.002(3) 0.003(3) -0.004(3) C54 0.035(3) 0.055(4) 0.036(3) 0.004(3) 0.002(3) -0.002(3) C55 0.044(4) 0.062(5) 0.065(5) 0.013(4) 0.017(3) 0.002(4) C56 0.048(4) 0.056(5) 0.063(5) 0.012(4) 0.013(3) -0.008(4) C57 0.054(4) 0.049(4) 0.042(4) 0.002(3) 0.006(3) 0.001(3) C58 0.038(4) 0.074(6) 0.059(4) -0.004(4) 0.017(3) -0.003(4) C59 0.040(4) 0.075(5) 0.046(4) -0.003(4) 0.005(3) -0.007(4) C60 0.060(5) 0.073(6) 0.040(4) 0.010(4) 0.003(3) -0.003(4) C61 0.030(3) 0.049(4) 0.045(3) 0.006(3) 0.004(3) 0.001(3) C62 0.039(3) 0.043(4) 0.043(3) 0.005(3) 0.013(3) 0.009(3) C63 0.038(3) 0.045(4) 0.040(3) 0.013(3) 0.009(3) 0.005(3) C64 0.033(3) 0.047(4) 0.037(3) 0.002(3) 0.004(3) 0.000(3) C65 0.035(3) 0.049(4) 0.044(4) 0.011(3) 0.014(3) 0.001(3) C66 0.036(3) 0.046(4) 0.032(3) 0.005(3) 0.009(3) 0.000(3) N1 0.034(3) 0.035(3) 0.042(3) 0.009(2) 0.008(2) 0.001(2) N2 0.039(3) 0.041(3) 0.038(3) 0.004(2) -0.004(2) 0.008(2) N3 0.036(3) 0.037(3) 0.037(3) 0.000(2) 0.004(2) 0.000(2) N4 0.045(3) 0.033(3) 0.034(3) -0.002(2) -0.002(2) 0.007(2) N5 0.042(3) 0.037(3) 0.035(3) -0.002(2) -0.002(2) 0.006(2) N6 0.037(3) 0.034(3) 0.047(3) -0.001(2) 0.010(2) 0.001(2) N7 0.037(3) 0.044(3) 0.032(3) 0.000(2) 0.007(2) 0.004(2) N8 0.031(3) 0.059(4) 0.036(3) 0.006(3) 0.006(2) 0.002(2) N9 0.033(3) 0.038(3) 0.041(3) 0.004(2) 0.007(2) 0.000(2) N10 0.034(3) 0.039(3) 0.027(2) 0.001(2) 0.005(2) 0.003(2) O1 0.060(3) 0.060(3) 0.056(3) -0.010(2) 0.013(2) 0.009(3) O2 0.045(3) 0.050(3) 0.071(3) -0.013(2) 0.018(2) -0.001(2) O1W 0.068(3) 0.080(4) 0.058(3) 0.017(3) 0.009(3) 0.019(3) O3 0.048(3) 0.060(3) 0.036(2) 0.008(2) -0.001(2) 0.006(2) O2W 0.189(9) 0.182(10) 0.151(8) -0.036(7) 0.020(7) -0.006(7) O4 0.043(3) 0.067(3) 0.044(2) -0.005(2) -0.003(2) 0.016(2) O3W 0.123(6) 0.081(5) 0.384(15) -0.049(7) 0.131(8) -0.017(5) O5 0.055(3) 0.063(3) 0.054(3) -0.001(3) 0.019(2) 0.010(3) O6 0.058(3) 0.089(4) 0.085(4) -0.043(3) 0.037(3) -0.017(3) O7 0.065(4) 0.085(4) 0.083(4) -0.009(3) 0.032(3) 0.005(3) O8 0.067(3) 0.062(4) 0.080(4) 0.000(3) 0.016(3) -0.003(3) Zn1 0.0321(4) 0.0361(4) 0.0340(3) 0.0028(3) 0.0044(3) 0.0031(3) Zn2 0.0512(5) 0.0548(5) 0.0601(5) -0.0001(4) 0.0224(4) 0.0009(4) Br1 0.0626(5) 0.0943(7) 0.1099(7) -0.0333(6) 0.0411(5) -0.0120(5) Br2 0.0645(5) 0.0983(7) 0.0676(5) -0.0092(5) 0.0146(4) 0.0182(5) Br3 0.0836(6) 0.0752(6) 0.1062(7) 0.0345(5) 0.0354(5) 0.0198(5) Br4 0.0714(5) 0.0625(5) 0.0893(6) -0.0083(4) 0.0379(4) -0.0080(4) Tb1 0.04048(19) 0.0578(2) 0.03593(17) 0.00678(15) 0.01034(13) 0.01705(15) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.326(7) . ? C1 N2 1.361(7) . ? C1 C61 1.508(8) . ? C2 C3 1.394(8) . ? C2 N1 1.406(7) . ? C2 C7 1.408(9) . ? C3 C4 1.388(9) . ? C3 N2 1.398(8) . ? C4 C5 1.344(10) . ? C5 C6 1.395(11) . ? C6 C7 1.378(10) . ? C8 N2 1.452(7) . ? C8 C9 1.515(9) . ? C9 C10 1.368(9) . ? C9 C14 1.369(9) . ? C10 C11 1.393(10) . ? C11 C12 1.417(8) . ? C12 C13 1.390(9) . ? C12 C15 1.484(9) . ? C13 C14 1.375(10) . ? C15 O2 1.254(8) . ? C15 O1 1.279(7) . ? C16 N3 1.315(7) . ? C16 N4 1.342(7) . ? C16 C62 1.491(8) . ? C17 N3 1.387(7) . ? C17 C18 1.395(9) . ? C17 C22 1.403(8) . ? C18 N4 1.380(7) . ? C18 C19 1.393(9) . ? C19 C20 1.356(10) . ? C20 C21 1.370(11) . ? C21 C22 1.389(10) . ? C23 N4 1.455(7) . ? C23 C24 1.519(8) . ? C24 C25 1.392(8) . ? C24 C29 1.394(8) . ? C25 C26 1.385(8) . ? C26 C27 1.373(8) . ? C27 C28 1.366(8) . ? C27 C30 1.509(8) . ? C28 C29 1.378(8) . ? C30 O3 1.242(7) . ? C30 O4 1.268(7) 3_655 ? C30 Tb1 2.899(6) 1_545 ? C31 N5 1.329(7) . ? C31 N6 1.334(7) . ? C31 C63 1.487(8) . ? C32 N5 1.393(7) . ? C32 C37 1.400(9) . ? C32 C33 1.399(9) . ? C33 N6 1.372(8) . ? C33 C34 1.382(9) . ? C34 C35 1.388(11) . ? C35 C36 1.382(12) . ? C36 C37 1.392(10) . ? C38 N6 1.471(8) . ? C38 C39 1.504(8) . ? C39 C44 1.381(9) . ? C39 C40 1.389(9) . ? C40 C41 1.381(9) . ? C41 C42 1.375(9) . ? C42 C43 1.386(9) . ? C42 C45 1.491(9) . ? C43 C44 1.413(8) . ? C45 O5 1.249(8) . ? C45 O6 1.273(8) . ? C45 Tb1 2.792(7) 3_565 ? C46 N7 1.326(7) . ? C46 N8 1.365(7) . ? C46 C64 1.491(8) . ? C47 C48 1.390(8) . ? C47 N7 1.392(7) . ? C47 C52 1.396(9) . ? C48 C49 1.367(9) . ? C48 N8 1.390(7) . ? C49 C50 1.350(11) . ? C50 C51 1.394(11) . ? C51 C52 1.386(10) . ? C53 N8 1.456(7) . ? C53 C54 1.498(9) . ? C54 C55 1.365(9) . ? C54 C59 1.386(8) . ? C55 C56 1.362(10) . ? C56 C57 1.389(9) . ? C57 C58 1.382(9) . ? C57 C60 1.480(10) . ? C58 C59 1.376(10) . ? C60 O7 1.208(8) . ? C60 O8 1.342(9) . ? C61 N9 1.461(7) . ? C62 N9 1.479(7) . ? C63 N10 1.482(8) . ? C64 N10 1.477(7) . ? C65 N9 1.497(7) . ? C65 C66 1.515(8) . ? C66 N10 1.475(7) . ? N1 Zn1 2.078(5) . ? N3 Zn1 2.154(5) . ? N5 Zn1 2.122(5) . ? N7 Zn1 2.090(5) . ? N9 Zn1 2.286(5) . ? N10 Zn1 2.282(4) . ? O1 Tb1 2.319(5) . ? O2 Tb1 2.325(5) 3_665 ? O1W Tb1 2.429(5) . ? O3 Tb1 2.383(4) 1_545 ? O2W Tb1 2.676(9) . ? O4 C30 1.268(7) 3_655 ? O4 Tb1 2.342(4) . ? O4 Tb1 2.671(4) 3_665 ? O5 Tb1 2.495(4) 3_565 ? O6 Tb1 2.377(4) 3_565 ? Zn2 Br4 2.3895(12) . ? Zn2 Br1 2.3939(11) . ? Zn2 Br3 2.4089(12) . ? Zn2 Br2 2.4121(12) . ? Tb1 O2 2.325(5) 3_665 ? Tb1 O6 2.377(4) 3_565 ? Tb1 O3 2.383(4) 1_565 ? Tb1 O5 2.495(4) 3_565 ? Tb1 O4 2.671(4) 3_665 ? Tb1 C45 2.792(7) 3_565 ? Tb1 C30 2.899(6) 1_565 ? Tb1 Tb1 3.8909(6) 3_665 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 N2 113.5(5) . . ? N1 C1 C61 121.4(5) . . ? N2 C1 C61 125.1(5) . . ? C3 C2 N1 109.5(5) . . ? C3 C2 C7 120.2(6) . . ? N1 C2 C7 130.3(6) . . ? C4 C3 C2 122.3(7) . . ? C4 C3 N2 131.6(6) . . ? C2 C3 N2 105.9(5) . . ? C5 C4 C3 116.7(7) . . ? C4 C5 C6 122.6(7) . . ? C7 C6 C5 121.8(8) . . ? C6 C7 C2 116.3(7) . . ? N2 C8 C9 110.6(5) . . ? C10 C9 C14 119.2(6) . . ? C10 C9 C8 120.5(6) . . ? C14 C9 C8 120.2(6) . . ? C9 C10 C11 120.1(6) . . ? C10 C11 C12 120.9(6) . . ? C13 C12 C11 117.3(6) . . ? C13 C12 C15 121.6(6) . . ? C11 C12 C15 121.0(6) . . ? C14 C13 C12 120.3(6) . . ? C9 C14 C13 122.2(7) . . ? O2 C15 O1 126.0(7) . . ? O2 C15 C12 117.6(6) . . ? O1 C15 C12 116.4(6) . . ? N3 C16 N4 113.7(5) . . ? N3 C16 C62 123.6(5) . . ? N4 C16 C62 122.6(5) . . ? N3 C17 C18 108.8(5) . . ? N3 C17 C22 130.5(6) . . ? C18 C17 C22 120.7(6) . . ? N4 C18 C19 131.8(6) . . ? N4 C18 C17 106.1(5) . . ? C19 C18 C17 122.1(6) . . ? C20 C19 C18 115.9(7) . . ? C19 C20 C21 123.6(7) . . ? C20 C21 C22 121.7(7) . . ? C21 C22 C17 116.0(7) . . ? N4 C23 C24 113.0(5) . . ? C25 C24 C29 118.2(5) . . ? C25 C24 C23 119.4(5) . . ? C29 C24 C23 122.4(5) . . ? C26 C25 C24 120.4(6) . . ? C27 C26 C25 120.5(6) . . ? C28 C27 C26 119.4(5) . . ? C28 C27 C30 118.8(5) . . ? C26 C27 C30 121.8(5) . . ? C27 C28 C29 121.2(6) . . ? C28 C29 C24 120.1(6) . . ? O3 C30 O4 120.3(5) . 3_655 ? O3 C30 C27 120.5(5) . . ? O4 C30 C27 119.3(6) 3_655 . ? O3 C30 Tb1 53.6(3) . 1_545 ? O4 C30 Tb1 66.9(3) 3_655 1_545 ? C27 C30 Tb1 171.3(4) . 1_545 ? N5 C31 N6 112.5(5) . . ? N5 C31 C63 123.1(5) . . ? N6 C31 C63 124.4(5) . . ? N5 C32 C37 130.5(6) . . ? N5 C32 C33 108.3(5) . . ? C37 C32 C33 121.1(6) . . ? N6 C33 C34 132.3(7) . . ? N6 C33 C32 106.0(5) . . ? C34 C33 C32 121.6(7) . . ? C33 C34 C35 116.7(7) . . ? C36 C35 C34 122.6(7) . . ? C35 C36 C37 121.1(8) . . ? C36 C37 C32 116.8(7) . . ? N6 C38 C39 110.7(5) . . ? C44 C39 C40 117.3(6) . . ? C44 C39 C38 120.7(6) . . ? C40 C39 C38 122.0(6) . . ? C41 C40 C39 121.6(6) . . ? C42 C41 C40 120.5(7) . . ? C41 C42 C43 120.1(6) . . ? C41 C42 C45 121.4(6) . . ? C43 C42 C45 118.5(6) . . ? C42 C43 C44 118.4(6) . . ? C39 C44 C43 122.1(6) . . ? O5 C45 O6 120.8(6) . . ? O5 C45 C42 120.5(7) . . ? O6 C45 C42 118.6(7) . . ? O5 C45 Tb1 63.3(3) . 3_565 ? O6 C45 Tb1 58.0(3) . 3_565 ? C42 C45 Tb1 170.4(5) . 3_565 ? N7 C46 N8 111.5(5) . . ? N7 C46 C64 121.7(5) . . ? N8 C46 C64 126.8(5) . . ? C48 C47 N7 109.3(5) . . ? C48 C47 C52 120.8(6) . . ? N7 C47 C52 129.8(6) . . ? C49 C48 C47 121.4(6) . . ? C49 C48 N8 133.1(6) . . ? C47 C48 N8 105.5(5) . . ? C50 C49 C48 117.9(7) . . ? C49 C50 C51 122.6(7) . . ? C52 C51 C50 120.0(7) . . ? C51 C52 C47 117.2(7) . . ? N8 C53 C54 112.0(5) . . ? C55 C54 C59 119.0(7) . . ? C55 C54 C53 119.7(6) . . ? C59 C54 C53 121.3(6) . . ? C56 C55 C54 120.8(6) . . ? C55 C56 C57 121.0(7) . . ? C58 C57 C56 118.4(7) . . ? C58 C57 C60 118.3(6) . . ? C56 C57 C60 123.2(7) . . ? C59 C58 C57 120.2(6) . . ? C58 C59 C54 120.6(7) . . ? O7 C60 O8 122.2(8) . . ? O7 C60 C57 124.8(7) . . ? O8 C60 C57 113.0(7) . . ? N9 C61 C1 107.6(5) . . ? N9 C62 C16 112.0(5) . . ? N10 C63 C31 113.0(5) . . ? N10 C64 C46 107.9(5) . . ? N9 C65 C66 110.8(5) . . ? N10 C66 C65 110.1(4) . . ? C1 N1 C2 104.7(5) . . ? C1 N1 Zn1 112.3(4) . . ? C2 N1 Zn1 142.8(4) . . ? C1 N2 C3 106.3(5) . . ? C1 N2 C8 127.0(5) . . ? C3 N2 C8 126.5(5) . . ? C16 N3 C17 105.1(5) . . ? C16 N3 Zn1 112.9(4) . . ? C17 N3 Zn1 136.0(4) . . ? C16 N4 C18 106.3(5) . . ? C16 N4 C23 126.4(5) . . ? C18 N4 C23 124.7(5) . . ? C31 N5 C32 105.4(5) . . ? C31 N5 Zn1 114.2(4) . . ? C32 N5 Zn1 139.1(4) . . ? C31 N6 C33 107.7(5) . . ? C31 N6 C38 127.4(5) . . ? C33 N6 C38 122.7(5) . . ? C46 N7 C47 106.1(5) . . ? C46 N7 Zn1 112.5(4) . . ? C47 N7 Zn1 140.8(4) . . ? C46 N8 C48 107.4(5) . . ? C46 N8 C53 128.2(5) . . ? C48 N8 C53 124.2(5) . . ? C61 N9 C62 111.0(5) . . ? C61 N9 C65 114.8(5) . . ? C62 N9 C65 111.9(5) . . ? C61 N9 Zn1 102.6(3) . . ? C62 N9 Zn1 110.0(3) . . ? C65 N9 Zn1 105.9(3) . . ? C66 N10 C64 113.7(4) . . ? C66 N10 C63 111.8(5) . . ? C64 N10 C63 111.4(4) . . ? C66 N10 Zn1 107.1(3) . . ? C64 N10 Zn1 103.4(3) . . ? C63 N10 Zn1 108.9(3) . . ? C15 O1 Tb1 135.2(5) . . ? C15 O2 Tb1 136.3(4) . 3_665 ? C30 O3 Tb1 101.5(4) . 1_545 ? C30 O4 Tb1 163.3(4) 3_655 . ? C30 O4 Tb1 87.2(4) 3_655 3_665 ? Tb1 O4 Tb1 101.63(15) . 3_665 ? C45 O5 Tb1 90.1(4) . 3_565 ? C45 O6 Tb1 95.0(4) . 3_565 ? N1 Zn1 N7 127.73(18) . . ? N1 Zn1 N5 94.02(18) . . ? N7 Zn1 N5 91.54(19) . . ? N1 Zn1 N3 91.33(19) . . ? N7 Zn1 N3 94.30(19) . . ? N5 Zn1 N3 167.29(19) . . ? N1 Zn1 N10 155.21(17) . . ? N7 Zn1 N10 76.58(17) . . ? N5 Zn1 N10 78.97(17) . . ? N3 Zn1 N10 91.40(17) . . ? N1 Zn1 N9 77.31(17) . . ? N7 Zn1 N9 154.34(18) . . ? N5 Zn1 N9 92.05(18) . . ? N3 Zn1 N9 77.87(17) . . ? N10 Zn1 N9 79.20(16) . . ? Br4 Zn2 Br1 110.71(4) . . ? Br4 Zn2 Br3 109.82(5) . . ? Br1 Zn2 Br3 109.25(5) . . ? Br4 Zn2 Br2 109.18(5) . . ? Br1 Zn2 Br2 109.06(4) . . ? Br3 Zn2 Br2 108.80(5) . . ? O1 Tb1 O2 138.14(16) . 3_665 ? O1 Tb1 O4 78.70(16) . . ? O2 Tb1 O4 74.58(15) 3_665 . ? O1 Tb1 O6 137.91(18) . 3_565 ? O2 Tb1 O6 81.35(18) 3_665 3_565 ? O4 Tb1 O6 137.80(16) . 3_565 ? O1 Tb1 O3 91.76(16) . 1_565 ? O2 Tb1 O3 80.36(16) 3_665 1_565 ? O4 Tb1 O3 128.02(15) . 1_565 ? O6 Tb1 O3 79.74(17) 3_565 1_565 ? O1 Tb1 O1W 75.79(17) . . ? O2 Tb1 O1W 129.56(17) 3_665 . ? O4 Tb1 O1W 81.12(16) . . ? O6 Tb1 O1W 88.53(19) 3_565 . ? O3 Tb1 O1W 145.97(17) 1_565 . ? O1 Tb1 O5 84.49(16) . 3_565 ? O2 Tb1 O5 131.11(16) 3_665 3_565 ? O4 Tb1 O5 151.69(16) . 3_565 ? O6 Tb1 O5 53.45(18) 3_565 3_565 ? O3 Tb1 O5 74.67(15) 1_565 3_565 ? O1W Tb1 O5 72.71(16) . 3_565 ? O1 Tb1 O4 70.95(15) . 3_665 ? O2 Tb1 O4 72.50(15) 3_665 3_665 ? O4 Tb1 O4 78.37(15) . 3_665 ? O6 Tb1 O4 126.36(17) 3_565 3_665 ? O3 Tb1 O4 50.64(14) 1_565 3_665 ? O1W Tb1 O4 143.63(15) . 3_665 ? O5 Tb1 O4 117.34(14) 3_565 3_665 ? O1 Tb1 O2W 137.1(3) . . ? O2 Tb1 O2W 65.6(3) 3_665 . ? O4 Tb1 O2W 76.8(2) . . ? O6 Tb1 O2W 61.7(2) 3_565 . ? O3 Tb1 O2W 130.9(3) 1_565 . ? O1W Tb1 O2W 66.1(3) . . ? O5 Tb1 O2W 101.5(2) 3_565 . ? O4 Tb1 O2W 135.5(2) 3_665 . ? O1 Tb1 C45 111.0(2) . 3_565 ? O2 Tb1 C45 106.0(2) 3_665 3_565 ? O4 Tb1 C45 157.16(17) . 3_565 ? O6 Tb1 C45 27.02(19) 3_565 3_565 ? O3 Tb1 C45 73.58(17) 1_565 3_565 ? O1W Tb1 C45 81.49(18) . 3_565 ? O5 Tb1 C45 26.58(18) 3_565 3_565 ? O4 Tb1 C45 124.01(16) 3_665 3_565 ? O2W Tb1 C45 82.7(3) . 3_565 ? O1 Tb1 C30 82.16(16) . 1_565 ? O2 Tb1 C30 73.62(17) 3_665 1_565 ? O4 Tb1 C30 103.49(17) . 1_565 ? O6 Tb1 C30 102.20(19) 3_565 1_565 ? O3 Tb1 C30 24.82(15) 1_565 1_565 ? O1W Tb1 C30 156.18(18) . 1_565 ? O5 Tb1 C30 96.51(17) 3_565 1_565 ? O4 Tb1 C30 25.90(15) 3_665 1_565 ? O2W Tb1 C30 137.7(3) . 1_565 ? C45 Tb1 C30 98.39(18) 3_565 1_565 ? O1 Tb1 Tb1 70.01(11) . 3_665 ? O2 Tb1 Tb1 68.50(11) 3_665 3_665 ? O4 Tb1 Tb1 42.25(11) . 3_665 ? O6 Tb1 Tb1 148.52(15) 3_565 3_665 ? O3 Tb1 Tb1 86.30(11) 1_565 3_665 ? O1W Tb1 Tb1 117.37(11) . 3_665 ? O5 Tb1 Tb1 147.69(11) 3_565 3_665 ? O4 Tb1 Tb1 36.13(9) 3_665 3_665 ? O2W Tb1 Tb1 110.6(2) . 3_665 ? C45 Tb1 Tb1 159.84(13) 3_565 3_665 ? C30 Tb1 Tb1 61.51(13) 1_565 3_665 ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.102 _refine_diff_density_min -1.211 _refine_diff_density_rms 0.128