# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Haibing Xu' _publ_contact_author_email HAIBINGXU@FJIRSM.AC.CN _publ_section_title ; Square Structures and White-light Emission of Zn2Ln2 complexes (Ln = Nd, Eu, Sm, Er, Yb) ; loop_ _publ_author_name 'Haibing Xu' 'Zhong-Hui Chen' 'Zhong-Ning Chen' 'Jia Li' 'Lin-Xi Shi' ; Hui-Min Wen ; # Attachment '2.cif' data_x2 _database_code_depnum_ccdc_archive 'CCDC 747926' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C40 H21 Cl0 F18 N4 Nd O8 Zn' _chemical_formula_weight 1237.22 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' F F 0.0171 0.0103 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Nd Nd -0.1943 3.0179 '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/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 15.059(4) _cell_length_b 17.087(4) _cell_length_c 18.823(5) _cell_angle_alpha 90.00 _cell_angle_beta 108.430(5) _cell_angle_gamma 90.00 _cell_volume 4595(2) _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 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.788 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2420 _exptl_absorpt_coefficient_mu 1.767 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7189 _exptl_absorpt_correction_T_max 0.7775 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31224 _diffrn_reflns_av_R_equivalents 0.0331 _diffrn_reflns_av_sigmaI/netI 0.0364 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.28 _diffrn_reflns_theta_max 26.00 _reflns_number_total 9000 _reflns_number_gt 7411 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0798P)^2^+15.1052P] 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 9000 _refine_ls_number_parameters 643 _refine_ls_number_restraints 76 _refine_ls_R_factor_all 0.0747 _refine_ls_R_factor_gt 0.0601 _refine_ls_wR_factor_ref 0.1718 _refine_ls_wR_factor_gt 0.1536 _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_restrained_S_all 1.094 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Nd Nd 0.24090(2) 0.037911(19) 0.237789(19) 0.04440(14) Uani 1 1 d . . . Zn Zn 0.25585(5) -0.01877(5) 0.43009(4) 0.0481(2) Uani 1 1 d . . . N1 N 0.1312(4) -0.0546(3) 0.4507(3) 0.0503(12) Uani 1 1 d . . . N2 N 0.3038(4) -0.1374(3) 0.4233(3) 0.0518(13) Uani 1 1 d . . . N3 N 0.3745(3) -0.0279(3) 0.5230(3) 0.0432(11) Uani 1 1 d . . . N4 N 0.2723(4) 0.0981(3) 0.4821(3) 0.0522(13) Uani 1 1 d . . . O1 O 0.2850(3) 0.1733(3) 0.2772(3) 0.0629(13) Uani 1 1 d . . . O2 O 0.1085(3) 0.1270(3) 0.1900(3) 0.0666(13) Uani 1 1 d . . . O3 O 0.3953(4) 0.0572(3) 0.2211(3) 0.0663(13) Uani 1 1 d . C . O4 O 0.3093(3) -0.0886(3) 0.2249(3) 0.0600(12) Uani 1 1 d . C . O5 O 0.2244(5) 0.0418(3) 0.1047(3) 0.0780(17) Uani 1 1 d . D . O6 O 0.1205(4) -0.0549(3) 0.1724(3) 0.0720(15) Uani 1 1 d . D . O7 O 0.6522(3) -0.0200(3) 0.6423(2) 0.0514(11) Uani 1 1 d . . . O14 O 0.1615(3) 0.0075(3) 0.3285(3) 0.0517(10) Uani 1 1 d . . . C1 C 0.1189(5) -0.0880(4) 0.5105(4) 0.0610(18) Uani 1 1 d . . . C2 C 0.0277(6) -0.1072(5) 0.5116(5) 0.072(2) Uani 1 1 d . . . H2A H 0.0193 -0.1309 0.5535 0.086 Uiso 1 1 d R . . C3 C -0.0473(6) -0.0926(5) 0.4518(5) 0.073(2) Uani 1 1 d . . . H3A H -0.1073 -0.1050 0.4530 0.088 Uiso 1 1 d R . . C4 C -0.1122(5) -0.0405(5) 0.3241(5) 0.069(2) Uani 1 1 d . . . H4A H -0.1738 -0.0507 0.3227 0.082 Uiso 1 1 d R . . C5 C -0.0949(5) -0.0076(6) 0.2637(5) 0.074(2) Uani 1 1 d . . . H5A H -0.1450 0.0040 0.2212 0.089 Uiso 1 1 d R . . C6 C -0.0037(5) 0.0087(5) 0.2637(4) 0.0637(19) Uani 1 1 d . . . H6A H 0.0063 0.0310 0.2218 0.076 Uiso 1 1 d R . . C7 C 0.0734(4) -0.0074(4) 0.3257(4) 0.0481(14) Uani 1 1 d . . . C8 C 0.0555(4) -0.0397(4) 0.3895(4) 0.0480(14) Uani 1 1 d . . . C9 C -0.0374(5) -0.0576(4) 0.3870(4) 0.0594(17) Uani 1 1 d . . . C10 C 0.2028(6) -0.1053(6) 0.5771(5) 0.085(3) Uani 1 1 d . . . H10A H 0.2584 -0.0882 0.5671 0.127 Uiso 1 1 calc R . . H10B H 0.2065 -0.1606 0.5866 0.127 Uiso 1 1 calc R . . H10C H 0.1971 -0.0782 0.6201 0.127 Uiso 1 1 calc R . . C11 C 0.2601(5) -0.1917(5) 0.3736(5) 0.067(2) Uani 1 1 d . . . H11A H 0.2076 -0.1773 0.3341 0.080 Uiso 1 1 d R . . C12 C 0.2906(6) -0.2683(5) 0.3780(6) 0.079(2) Uani 1 1 d . . . H12A H 0.2586 -0.3051 0.3428 0.095 Uiso 1 1 d R . . C13 C 0.3709(6) -0.2891(5) 0.4359(5) 0.078(2) Uani 1 1 d . . . H13A H 0.3924 -0.3407 0.4405 0.094 Uiso 1 1 d R . . C14 C 0.4161(5) -0.2337(4) 0.4873(4) 0.0610(18) Uani 1 1 d . . . H14A H 0.4699 -0.2467 0.5262 0.073 Uiso 1 1 d R . . C15 C 0.3817(4) -0.1574(4) 0.4797(4) 0.0481(14) Uani 1 1 d . . . C16 C 0.4282(4) -0.0926(4) 0.5306(3) 0.0458(13) Uani 1 1 d . . . C17 C 0.5204(4) -0.0937(4) 0.5757(3) 0.0458(13) Uani 1 1 d . . . H17A H 0.5544 -0.1403 0.5827 0.055 Uiso 1 1 d R . . C19 C 0.5030(4) 0.0399(4) 0.6070(4) 0.0488(15) Uani 1 1 d . . . H19A H 0.5260 0.0850 0.6345 0.059 Uiso 1 1 d R . . C20 C 0.4111(5) 0.0369(4) 0.5621(3) 0.0461(14) Uani 1 1 d . . . C21 C 0.3475(4) 0.1052(4) 0.5448(4) 0.0501(15) Uani 1 1 d . . . C22 C 0.3627(6) 0.1734(5) 0.5862(5) 0.073(2) Uani 1 1 d . . . H22A H 0.4132 0.1772 0.6299 0.087 Uiso 1 1 d R . . C23 C 0.3016(7) 0.2352(5) 0.5632(6) 0.087(3) Uani 1 1 d . . . H23A H 0.3100 0.2811 0.5912 0.104 Uiso 1 1 d R . . C24 C 0.2277(6) 0.2284(5) 0.4989(6) 0.079(2) Uani 1 1 d . . . H24A H 0.1868 0.2703 0.4815 0.095 Uiso 1 1 d R . . C25 C 0.2151(5) 0.1597(4) 0.4593(5) 0.0610(18) Uani 1 1 d . . . H25A H 0.1646 0.1552 0.4157 0.073 Uiso 1 1 d R . . C103 C 0.1502(5) 0.2518(4) 0.2452(5) 0.068(2) Uani 1 1 d . . . H10D H 0.1265 0.3014 0.2497 0.081 Uiso 1 1 d R . . C104 C 0.0894(5) 0.1956(4) 0.2038(4) 0.0631(19) Uani 1 1 d . B . C102 C 0.2436(5) 0.2361(4) 0.2771(4) 0.0573(17) Uani 1 1 d . A . C18 C 0.5614(4) -0.0249(4) 0.6107(3) 0.0461(14) Uani 1 1 d . . . C107 C 0.4470(6) 0.0157(6) 0.1975(6) 0.082(3) Uani 1 1 d D . . C108 C 0.4415(7) -0.0663(6) 0.1873(6) 0.090(3) Uani 1 1 d . C . H10E H 0.4854 -0.0908 0.1691 0.108 Uiso 1 1 d R . . C109 C 0.3727(6) -0.1123(5) 0.2024(5) 0.071(2) Uani 1 1 d . . . C112 C 0.1917(9) -0.0066(7) 0.0517(5) 0.102(4) Uani 1 1 d D . . C114 C 0.1022(8) -0.0888(7) 0.1127(7) 0.102(3) Uani 1 1 d . . . C113 C 0.1317(10) -0.0711(7) 0.0517(7) 0.119(4) Uani 1 1 d . D . H11B H 0.1095 -0.1013 0.0087 0.143 Uiso 1 1 d R . . C101 C 0.3061(5) 0.3036(4) 0.3146(4) 0.077(2) Uani 1 1 d D . . C105 C -0.0133(6) 0.2172(4) 0.1693(5) 0.093(3) Uani 1 1 d D . . C110 C 0.3786(6) -0.2001(5) 0.1953(5) 0.098(3) Uani 1 1 d D C . C115 C 0.0350(7) -0.1592(6) 0.1032(6) 0.169(8) Uani 1 1 d D D . F1A F 0.3314(8) 0.3444(6) 0.2630(5) 0.1037(18) Uani 0.586(11) 1 d PD A 1 F2A F 0.2575(7) 0.3548(6) 0.3421(7) 0.1037(18) Uani 0.586(11) 1 d PD A 1 F3A F 0.3824(6) 0.2844(6) 0.3681(6) 0.1037(18) Uani 0.586(11) 1 d PD A 1 F1B F 0.3515(10) 0.2816(9) 0.3857(6) 0.1037(18) Uani 0.414(11) 1 d PD A 2 F2B F 0.3735(9) 0.3135(8) 0.2824(8) 0.1037(18) Uani 0.414(11) 1 d PD A 2 F3B F 0.2713(10) 0.3741(6) 0.3179(9) 0.1037(18) Uani 0.414(11) 1 d PD A 2 F4A F -0.0330(9) 0.2868(5) 0.1934(7) 0.124(3) Uani 0.563(7) 1 d PD B 1 F5A F -0.0309(7) 0.2294(7) 0.0941(5) 0.124(3) Uani 0.563(7) 1 d PD B 1 F6A F -0.0745(7) 0.1652(6) 0.1742(8) 0.124(3) Uani 0.563(7) 1 d PD B 1 F4B F -0.0625(9) 0.1707(8) 0.1135(7) 0.124(3) Uani 0.437(7) 1 d PD B 2 F5B F -0.0521(9) 0.1981(9) 0.2251(7) 0.124(3) Uani 0.437(7) 1 d PD B 2 F6B F -0.0362(11) 0.2901(5) 0.1525(9) 0.124(3) Uani 0.437(7) 1 d PD B 2 C6A C 0.5365(10) 0.0556(10) 0.1996(15) 0.181(12) Uani 0.595(19) 1 d PD C 1 F7A F 0.5884(12) 0.0696(11) 0.2707(14) 0.201(6) Uani 0.595(19) 1 d PD C 1 F8A F 0.5910(13) 0.0189(11) 0.1672(16) 0.201(6) Uani 0.595(19) 1 d PD C 1 F9A F 0.5232(13) 0.1281(10) 0.1684(15) 0.201(6) Uani 0.595(19) 1 d PD C 1 C6B C 0.5198(16) 0.0589(13) 0.175(2) 0.181(12) Uani 0.405(19) 1 d PD C 2 F7B F 0.5932(17) 0.0870(18) 0.229(2) 0.201(6) Uani 0.405(19) 1 d PD C 2 F8B F 0.5517(19) 0.0159(16) 0.130(2) 0.201(6) Uani 0.405(19) 1 d PD C 2 F9B F 0.4776(17) 0.1215(16) 0.135(2) 0.201(6) Uani 0.405(19) 1 d PD C 2 F10A F 0.4329(8) -0.2244(6) 0.2646(5) 0.135(2) Uani 0.676(7) 1 d PD C 1 F11A F 0.4181(8) -0.2243(6) 0.1471(6) 0.135(2) Uani 0.676(7) 1 d PD C 1 F12A F 0.2980(6) -0.2376(6) 0.1854(7) 0.135(2) Uani 0.676(7) 1 d PD C 1 F10B F 0.3259(14) -0.2182(12) 0.1236(7) 0.135(2) Uani 0.324(7) 1 d PD C 2 F11B F 0.3441(16) -0.2449(11) 0.2384(11) 0.135(2) Uani 0.324(7) 1 d PD C 2 F12B F 0.4636(9) -0.2280(12) 0.2007(13) 0.135(2) Uani 0.324(7) 1 d PD C 2 C11A C 0.2336(15) 0.0053(12) -0.0100(9) 0.171(9) Uani 0.486(11) 1 d PD D 1 F13A F 0.3272(15) 0.0068(14) 0.0110(10) 0.203(5) Uani 0.486(11) 1 d PD D 1 F14A F 0.2033(19) 0.0745(13) -0.0417(15) 0.203(5) Uani 0.486(11) 1 d PD D 1 F15A F 0.208(2) -0.0476(13) -0.0650(11) 0.203(5) Uani 0.486(11) 1 d PD D 1 C11B C 0.2162(14) 0.0059(12) -0.0182(7) 0.171(9) Uani 0.514(11) 1 d PD D 2 F13B F 0.2791(17) -0.0473(14) -0.0210(12) 0.203(5) Uani 0.514(11) 1 d PD D 2 F14B F 0.2518(18) 0.0765(12) -0.0212(14) 0.203(5) Uani 0.514(11) 1 d PD D 2 F15B F 0.1421(13) -0.0029(13) -0.0786(9) 0.203(5) Uani 0.514(11) 1 d PD D 2 F16A F -0.0326(10) -0.1397(9) 0.1314(10) 0.174(4) Uani 0.575(10) 1 d PD D 1 F17A F 0.0872(9) -0.2146(7) 0.1512(9) 0.174(4) Uani 0.575(10) 1 d PD D 1 F18A F -0.0003(11) -0.1949(10) 0.0392(7) 0.174(4) Uani 0.575(10) 1 d PD D 1 F16B F 0.0721(12) -0.2264(8) 0.0923(14) 0.174(4) Uani 0.425(10) 1 d PD D 2 F17B F -0.0292(13) -0.1423(12) 0.0350(8) 0.174(4) Uani 0.425(10) 1 d PD D 2 F18B F -0.0138(15) -0.1683(12) 0.1496(10) 0.174(4) Uani 0.425(10) 1 d PD D 2 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 Nd 0.0421(2) 0.0446(2) 0.0452(2) -0.00158(13) 0.01194(15) 0.00112(13) Zn 0.0362(4) 0.0555(4) 0.0502(4) 0.0041(3) 0.0106(3) 0.0024(3) N1 0.050(3) 0.045(3) 0.061(3) 0.003(2) 0.025(3) -0.003(2) N2 0.039(3) 0.056(3) 0.058(3) -0.004(3) 0.011(3) -0.003(2) N3 0.036(3) 0.051(3) 0.042(3) 0.002(2) 0.012(2) 0.001(2) N4 0.039(3) 0.057(3) 0.063(3) 0.006(3) 0.019(3) 0.005(2) O1 0.046(3) 0.046(3) 0.087(4) -0.006(2) 0.008(2) 0.004(2) O2 0.051(3) 0.050(3) 0.085(4) -0.001(2) 0.002(3) 0.005(2) O3 0.065(3) 0.062(3) 0.082(4) -0.002(3) 0.038(3) -0.003(3) O4 0.058(3) 0.051(3) 0.077(3) -0.004(2) 0.030(3) 0.006(2) O5 0.108(5) 0.074(4) 0.053(3) 0.000(3) 0.026(3) 0.004(3) O6 0.057(3) 0.073(3) 0.085(4) -0.029(3) 0.020(3) -0.012(3) O7 0.036(2) 0.068(3) 0.045(2) 0.005(2) 0.0050(19) 0.004(2) O14 0.037(2) 0.064(3) 0.056(3) 0.005(2) 0.018(2) -0.001(2) C1 0.062(4) 0.055(4) 0.077(5) 0.010(3) 0.037(4) 0.003(3) C2 0.078(5) 0.066(5) 0.085(6) 0.016(4) 0.045(5) -0.003(4) C3 0.060(5) 0.071(5) 0.101(6) -0.007(4) 0.043(5) -0.017(4) C4 0.035(4) 0.087(6) 0.085(6) -0.012(4) 0.020(4) -0.014(3) C5 0.037(4) 0.094(6) 0.081(6) -0.017(5) 0.004(4) -0.002(4) C6 0.042(4) 0.079(5) 0.064(4) -0.001(4) 0.009(3) -0.002(3) C7 0.037(3) 0.051(4) 0.051(3) -0.003(3) 0.006(3) -0.002(3) C8 0.038(3) 0.048(3) 0.059(4) -0.005(3) 0.016(3) -0.002(3) C9 0.055(4) 0.058(4) 0.073(5) -0.012(3) 0.030(4) -0.013(3) C10 0.081(6) 0.100(7) 0.082(6) 0.040(5) 0.040(5) 0.021(5) C11 0.053(4) 0.070(5) 0.072(5) -0.013(4) 0.012(4) -0.015(4) C12 0.071(5) 0.064(5) 0.105(7) -0.031(5) 0.031(5) -0.014(4) C13 0.075(6) 0.055(5) 0.106(7) -0.015(4) 0.031(5) 0.001(4) C14 0.058(4) 0.048(4) 0.072(5) 0.001(3) 0.014(4) 0.008(3) C15 0.042(3) 0.051(4) 0.053(4) 0.000(3) 0.018(3) -0.003(3) C16 0.046(3) 0.049(3) 0.048(3) 0.005(3) 0.022(3) 0.005(3) C17 0.042(3) 0.050(3) 0.042(3) 0.003(3) 0.008(3) 0.005(3) C19 0.044(3) 0.060(4) 0.044(3) -0.001(3) 0.016(3) -0.002(3) C20 0.044(3) 0.054(4) 0.043(3) -0.001(3) 0.016(3) -0.001(3) C21 0.043(3) 0.052(4) 0.058(4) 0.002(3) 0.019(3) 0.000(3) C22 0.065(5) 0.065(5) 0.081(5) -0.018(4) 0.014(4) 0.005(4) C23 0.087(6) 0.055(5) 0.122(8) -0.015(5) 0.038(6) 0.013(4) C24 0.063(5) 0.054(5) 0.120(8) 0.010(5) 0.029(5) 0.017(4) C25 0.046(4) 0.058(4) 0.080(5) 0.020(4) 0.021(4) 0.011(3) C103 0.052(4) 0.052(4) 0.091(6) -0.006(4) 0.010(4) 0.008(3) C104 0.047(4) 0.058(4) 0.076(5) 0.009(4) 0.008(4) 0.003(3) C102 0.057(4) 0.047(4) 0.068(4) 0.002(3) 0.020(4) 0.002(3) C18 0.038(3) 0.060(4) 0.039(3) 0.010(3) 0.010(3) 0.003(3) C107 0.064(5) 0.090(6) 0.103(7) -0.012(5) 0.043(5) -0.008(5) C108 0.087(6) 0.083(6) 0.121(8) -0.012(6) 0.062(6) 0.000(5) C109 0.079(5) 0.065(5) 0.072(5) -0.004(4) 0.028(4) 0.006(4) C112 0.149(11) 0.090(7) 0.056(5) 0.005(5) 0.015(6) 0.017(7) C114 0.083(7) 0.098(8) 0.114(9) -0.044(7) 0.016(6) -0.015(6) C113 0.165(13) 0.097(8) 0.077(7) -0.017(6) 0.013(8) 0.004(8) C101 0.059(5) 0.051(4) 0.108(7) 0.007(4) 0.006(5) 0.006(4) C105 0.074(6) 0.065(6) 0.121(8) 0.011(5) 0.002(6) 0.002(5) C110 0.102(8) 0.088(7) 0.120(8) -0.042(6) 0.055(7) 0.006(6) C115 0.109(11) 0.179(16) 0.188(16) -0.127(14) 0.003(11) -0.014(10) F1A 0.081(3) 0.066(3) 0.142(4) -0.010(3) 0.004(3) -0.009(2) F2A 0.081(3) 0.066(3) 0.142(4) -0.010(3) 0.004(3) -0.009(2) F3A 0.081(3) 0.066(3) 0.142(4) -0.010(3) 0.004(3) -0.009(2) F1B 0.081(3) 0.066(3) 0.142(4) -0.010(3) 0.004(3) -0.009(2) F2B 0.081(3) 0.066(3) 0.142(4) -0.010(3) 0.004(3) -0.009(2) F3B 0.081(3) 0.066(3) 0.142(4) -0.010(3) 0.004(3) -0.009(2) F4A 0.064(2) 0.113(4) 0.164(7) 0.015(4) -0.010(4) 0.013(3) F5A 0.064(2) 0.113(4) 0.164(7) 0.015(4) -0.010(4) 0.013(3) F6A 0.064(2) 0.113(4) 0.164(7) 0.015(4) -0.010(4) 0.013(3) F4B 0.064(2) 0.113(4) 0.164(7) 0.015(4) -0.010(4) 0.013(3) F5B 0.064(2) 0.113(4) 0.164(7) 0.015(4) -0.010(4) 0.013(3) F6B 0.064(2) 0.113(4) 0.164(7) 0.015(4) -0.010(4) 0.013(3) C6A 0.154(17) 0.170(16) 0.29(3) -0.117(19) 0.17(2) -0.086(13) F7A 0.119(7) 0.202(7) 0.33(2) -0.017(8) 0.138(11) -0.060(7) F8A 0.119(7) 0.202(7) 0.33(2) -0.017(8) 0.138(11) -0.060(7) F9A 0.119(7) 0.202(7) 0.33(2) -0.017(8) 0.138(11) -0.060(7) C6B 0.154(17) 0.170(16) 0.29(3) -0.117(19) 0.17(2) -0.086(13) F7B 0.119(7) 0.202(7) 0.33(2) -0.017(8) 0.138(11) -0.060(7) F8B 0.119(7) 0.202(7) 0.33(2) -0.017(8) 0.138(11) -0.060(7) F9B 0.119(7) 0.202(7) 0.33(2) -0.017(8) 0.138(11) -0.060(7) F10A 0.155(6) 0.099(3) 0.149(6) -0.031(4) 0.045(5) 0.003(4) F11A 0.155(6) 0.099(3) 0.149(6) -0.031(4) 0.045(5) 0.003(4) F12A 0.155(6) 0.099(3) 0.149(6) -0.031(4) 0.045(5) 0.003(4) F10B 0.155(6) 0.099(3) 0.149(6) -0.031(4) 0.045(5) 0.003(4) F11B 0.155(6) 0.099(3) 0.149(6) -0.031(4) 0.045(5) 0.003(4) F12B 0.155(6) 0.099(3) 0.149(6) -0.031(4) 0.045(5) 0.003(4) C11A 0.29(2) 0.177(15) 0.037(6) 0.001(8) 0.036(9) 0.106(17) F13A 0.340(17) 0.174(8) 0.126(8) 0.005(6) 0.121(10) 0.042(10) F14A 0.340(17) 0.174(8) 0.126(8) 0.005(6) 0.121(10) 0.042(10) F15A 0.340(17) 0.174(8) 0.126(8) 0.005(6) 0.121(10) 0.042(10) C11B 0.29(2) 0.177(15) 0.037(6) 0.001(8) 0.036(9) 0.106(17) F13B 0.340(17) 0.174(8) 0.126(8) 0.005(6) 0.121(10) 0.042(10) F14B 0.340(17) 0.174(8) 0.126(8) 0.005(6) 0.121(10) 0.042(10) F15B 0.340(17) 0.174(8) 0.126(8) 0.005(6) 0.121(10) 0.042(10) F16A 0.160(7) 0.122(6) 0.238(9) -0.074(6) 0.061(6) -0.058(5) F17A 0.160(7) 0.122(6) 0.238(9) -0.074(6) 0.061(6) -0.058(5) F18A 0.160(7) 0.122(6) 0.238(9) -0.074(6) 0.061(6) -0.058(5) F16B 0.160(7) 0.122(6) 0.238(9) -0.074(6) 0.061(6) -0.058(5) F17B 0.160(7) 0.122(6) 0.238(9) -0.074(6) 0.061(6) -0.058(5) F18B 0.160(7) 0.122(6) 0.238(9) -0.074(6) 0.061(6) -0.058(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Nd O7 2.341(4) 3_656 ? Nd O5 2.439(5) . ? Nd O14 2.431(4) . ? Nd O6 2.431(5) . ? Nd O4 2.439(5) . ? Nd O2 2.443(5) . ? Nd O1 2.455(5) . ? Nd O3 2.465(5) . ? Nd Zn 3.6844(12) . ? Zn O14 2.039(5) . ? Zn N3 2.074(5) . ? Zn N1 2.123(5) . ? Zn N2 2.168(6) . ? Zn N4 2.204(6) . ? Zn O7 2.326(5) 3_656 ? N1 C1 1.328(9) . ? N1 C8 1.364(9) . ? N2 C15 1.353(8) . ? N2 C11 1.335(9) . ? N3 C20 1.348(8) . ? N3 C16 1.351(8) . ? N4 C25 1.341(8) . ? N4 C21 1.358(9) . ? O1 C102 1.241(8) . ? O2 C104 1.252(9) . ? O3 C107 1.235(10) . ? O4 C109 1.229(9) . ? O5 C112 1.269(12) . ? O6 C114 1.215(12) . ? O7 C18 1.310(7) . ? O7 Nd 2.341(4) 3_656 ? O7 Zn 2.326(5) 3_656 ? O14 C7 1.335(7) . ? C1 C2 1.418(10) . ? C1 C10 1.501(11) . ? C2 C3 1.342(12) . ? C3 C9 1.407(11) . ? C4 C5 1.366(12) . ? C4 C9 1.383(11) . ? C5 C6 1.401(10) . ? C6 C7 1.388(9) . ? C7 C8 1.423(9) . ? C8 C9 1.418(9) . ? C11 C12 1.381(12) . ? C12 C13 1.394(13) . ? C13 C14 1.370(11) . ? C14 C15 1.395(9) . ? C15 C16 1.485(9) . ? C16 C17 1.380(8) . ? C17 C18 1.392(9) . ? C19 C20 1.376(9) . ? C19 C18 1.403(9) . ? C20 C21 1.479(9) . ? C21 C22 1.379(10) . ? C22 C23 1.377(12) . ? C23 C24 1.365(13) . ? C24 C25 1.372(11) . ? C103 C104 1.386(10) . ? C103 C102 1.369(10) . ? C104 C105 1.521(10) . ? C102 C101 1.514(10) . ? C107 C108 1.413(13) . ? C107 C6B 1.491(10) . ? C107 C6A 1.499(9) . ? C108 C109 1.399(12) . ? C109 C110 1.512(11) . ? C112 C113 1.426(17) . ? C112 C11B 1.488(10) . ? C112 C11A 1.499(10) . ? C114 C113 1.390(17) . ? C114 C115 1.545(15) . ? C101 F3A 1.308(8) . ? C101 F3B 1.323(8) . ? C101 F1A 1.344(8) . ? C101 F1B 1.350(8) . ? C101 F2A 1.345(8) . ? C101 F2B 1.347(8) . ? C105 F6B 1.303(8) . ? C105 F6A 1.305(8) . ? C105 F4A 1.339(8) . ? C105 F4B 1.338(8) . ? C105 F5A 1.371(8) . ? C105 F5B 1.393(9) . ? C110 F11A 1.300(8) . ? C110 F12A 1.332(8) . ? C110 F11B 1.334(9) . ? C110 F12B 1.339(9) . ? C110 F10A 1.367(8) . ? C110 F10B 1.368(9) . ? C115 F18A 1.304(8) . ? C115 F18B 1.316(10) . ? C115 F16B 1.321(9) . ? C115 F16A 1.330(9) . ? C115 F17A 1.372(9) . ? C115 F17B 1.372(9) . ? C6A F8A 1.324(9) . ? C6A F7A 1.341(10) . ? C6A F9A 1.359(9) . ? C6B F8B 1.321(10) . ? C6B F7B 1.336(10) . ? C6B F9B 1.346(10) . ? C11A F15A 1.337(9) . ? C11A F14A 1.338(10) . ? C11A F13A 1.339(10) . ? C11B F15B 1.326(10) . ? C11B F14B 1.328(10) . ? C11B F13B 1.327(10) . ? 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 O7 Nd O5 144.0(2) 3_656 . ? O7 Nd O14 68.65(15) 3_656 . ? O5 Nd O14 144.5(2) . . ? O7 Nd O6 125.37(19) 3_656 . ? O5 Nd O6 71.3(2) . . ? O14 Nd O6 76.25(18) . . ? O7 Nd O4 78.30(17) 3_656 . ? O5 Nd O4 80.24(18) . . ? O14 Nd O4 101.39(16) . . ? O6 Nd O4 69.05(18) . . ? O7 Nd O2 131.97(17) 3_656 . ? O5 Nd O2 78.4(2) . . ? O14 Nd O2 82.33(17) . . ? O6 Nd O2 80.13(19) . . ? O4 Nd O2 146.79(17) . . ? O7 Nd O1 78.09(17) 3_656 . ? O5 Nd O1 102.43(19) . . ? O14 Nd O1 97.76(17) . . ? O6 Nd O1 148.73(18) . . ? O4 Nd O1 141.49(16) . . ? O2 Nd O1 68.62(16) . . ? O7 Nd O3 75.59(17) 3_656 . ? O5 Nd O3 70.1(2) . . ? O14 Nd O3 144.25(17) . . ? O6 Nd O3 127.26(18) . . ? O4 Nd O3 70.15(17) . . ? O2 Nd O3 124.26(18) . . ? O1 Nd O3 74.77(17) . . ? O7 Nd Zn 37.71(11) 3_656 . ? O5 Nd Zn 166.15(13) . . ? O14 Nd Zn 31.17(10) . . ? O6 Nd Zn 97.49(15) . . ? O4 Nd Zn 88.20(12) . . ? O2 Nd Zn 108.34(14) . . ? O1 Nd Zn 91.36(13) . . ? O3 Nd Zn 113.15(13) . . ? O14 Zn N3 165.16(19) . . ? O14 Zn N1 80.8(2) . . ? N3 Zn N1 113.6(2) . . ? O14 Zn N2 107.3(2) . . ? N3 Zn N2 76.4(2) . . ? N1 Zn N2 94.1(2) . . ? O14 Zn N4 99.5(2) . . ? N3 Zn N4 75.4(2) . . ? N1 Zn N4 99.4(2) . . ? N2 Zn N4 151.7(2) . . ? O14 Zn O7 75.84(16) . 3_656 ? N3 Zn O7 90.11(18) . 3_656 ? N1 Zn O7 156.02(19) . 3_656 ? N2 Zn O7 87.77(19) . 3_656 ? N4 Zn O7 89.85(18) . 3_656 ? O14 Zn Nd 38.09(12) . . ? N3 Zn Nd 128.12(14) . . ? N1 Zn Nd 118.17(16) . . ? N2 Zn Nd 96.10(15) . . ? N4 Zn Nd 99.28(15) . . ? O7 Zn Nd 38.01(10) 3_656 . ? C1 N1 C8 119.5(6) . . ? C1 N1 Zn 130.4(5) . . ? C8 N1 Zn 110.1(4) . . ? C15 N2 C11 119.1(6) . . ? C15 N2 Zn 114.4(4) . . ? C11 N2 Zn 126.3(5) . . ? C20 N3 C16 119.2(5) . . ? C20 N3 Zn 119.5(4) . . ? C16 N3 Zn 118.5(4) . . ? C25 N4 C21 118.8(6) . . ? C25 N4 Zn 126.7(5) . . ? C21 N4 Zn 114.4(4) . . ? C102 O1 Nd 136.6(5) . . ? C104 O2 Nd 136.1(5) . . ? C107 O3 Nd 134.2(5) . . ? C109 O4 Nd 136.5(5) . . ? C112 O5 Nd 132.7(6) . . ? C114 O6 Nd 133.9(7) . . ? C18 O7 Nd 137.0(4) . 3_656 ? C18 O7 Zn 118.7(4) . 3_656 ? Nd O7 Zn 104.27(17) 3_656 3_656 ? C7 O14 Zn 112.6(4) . . ? C7 O14 Nd 135.7(4) . . ? Zn O14 Nd 110.74(18) . . ? N1 C1 C2 120.5(7) . . ? N1 C1 C10 119.1(6) . . ? C2 C1 C10 120.4(7) . . ? C3 C2 C1 120.5(7) . . ? C2 C3 C9 121.0(7) . . ? C5 C4 C9 118.8(7) . . ? C4 C5 C6 121.8(8) . . ? C7 C6 C5 121.4(8) . . ? O14 C7 C6 123.5(6) . . ? O14 C7 C8 119.4(6) . . ? C6 C7 C8 117.0(6) . . ? N1 C8 C9 122.8(6) . . ? N1 C8 C7 117.0(5) . . ? C9 C8 C7 120.2(6) . . ? C4 C9 C3 123.5(7) . . ? C4 C9 C8 120.7(7) . . ? C3 C9 C8 115.8(7) . . ? N2 C11 C12 122.4(8) . . ? C13 C12 C11 118.6(8) . . ? C12 C13 C14 119.3(8) . . ? C13 C14 C15 119.2(7) . . ? N2 C15 C14 121.3(6) . . ? N2 C15 C16 115.6(6) . . ? C14 C15 C16 123.1(6) . . ? N3 C16 C17 121.8(6) . . ? N3 C16 C15 113.4(5) . . ? C17 C16 C15 124.4(6) . . ? C16 C17 C18 119.4(6) . . ? C20 C19 C18 119.7(6) . . ? N3 C20 C19 121.6(6) . . ? N3 C20 C21 113.8(6) . . ? C19 C20 C21 124.2(6) . . ? N4 C21 C22 120.7(6) . . ? N4 C21 C20 115.1(6) . . ? C22 C21 C20 124.2(6) . . ? C21 C22 C23 119.7(8) . . ? C24 C23 C22 119.3(8) . . ? C23 C24 C25 119.2(7) . . ? N4 C25 C24 122.2(7) . . ? C104 C103 C102 121.1(7) . . ? O2 C104 C103 127.6(7) . . ? O2 C104 C105 114.1(6) . . ? C103 C104 C105 118.3(7) . . ? O1 C102 C103 128.0(7) . . ? O1 C102 C101 114.8(6) . . ? C103 C102 C101 117.2(6) . . ? O7 C18 C17 120.8(6) . . ? O7 C18 C19 121.4(6) . . ? C17 C18 C19 117.7(6) . . ? O3 C107 C108 126.9(7) . . ? O3 C107 C6B 115.0(12) . . ? C108 C107 C6B 118.0(12) . . ? O3 C107 C6A 113.2(10) . . ? C108 C107 C6A 117.9(10) . . ? C6B C107 C6A 18(2) . . ? C109 C108 C107 123.0(8) . . ? O4 C109 C108 126.2(8) . . ? O4 C109 C110 115.5(8) . . ? C108 C109 C110 118.2(8) . . ? O5 C112 C113 126.2(9) . . ? O5 C112 C11B 117.3(12) . . ? C113 C112 C11B 116.5(12) . . ? O5 C112 C11A 111.5(12) . . ? C113 C112 C11A 121.8(12) . . ? C11B C112 C11A 10.0(13) . . ? O6 C114 C113 128.5(11) . . ? O6 C114 C115 115.3(11) . . ? C113 C114 C115 116.2(10) . . ? C114 C113 C112 122.5(10) . . ? F3A C101 F3B 117.1(11) . . ? F3A C101 F1A 107.9(7) . . ? F3B C101 F1A 76.7(7) . . ? F3A C101 F1B 28.3(7) . . ? F3B C101 F1B 106.9(8) . . ? F1A C101 F1B 133.7(9) . . ? F3A C101 F2A 108.6(7) . . ? F3B C101 F2A 28.1(7) . . ? F1A C101 F2A 104.7(6) . . ? F1B C101 F2A 88.0(9) . . ? F3A C101 F2B 77.0(7) . . ? F3B C101 F2B 105.9(7) . . ? F1A C101 F2B 35.4(6) . . ? F1B C101 F2B 105.3(7) . . ? F2A C101 F2B 132.1(8) . . ? F3A C101 C102 115.7(7) . . ? F3B C101 C102 121.2(9) . . ? F1A C101 C102 109.5(7) . . ? F1B C101 C102 107.2(9) . . ? F2A C101 C102 109.9(7) . . ? F2B C101 C102 109.4(8) . . ? F6B C105 F6A 121.9(11) . . ? F6B C105 F4A 33.3(8) . . ? F6A C105 F4A 110.1(8) . . ? F6B C105 F4B 109.8(8) . . ? F6A C105 F4B 54.8(7) . . ? F4A C105 F4B 131.8(9) . . ? F6B C105 F5A 69.9(8) . . ? F6A C105 F5A 105.5(7) . . ? F4A C105 F5A 103.0(7) . . ? F4B C105 F5A 53.2(7) . . ? F6B C105 F5B 105.3(8) . . ? F6A C105 F5B 46.5(7) . . ? F4A C105 F5B 76.2(8) . . ? F4B C105 F5B 101.1(7) . . ? F5A C105 F5B 145.5(9) . . ? F6B C105 C104 119.4(9) . . ? F6A C105 C104 116.7(7) . . ? F4A C105 C104 112.1(8) . . ? F4B C105 C104 115.2(8) . . ? F5A C105 C104 108.4(8) . . ? F5B C105 C104 103.5(8) . . ? F11A C110 F12A 110.3(7) . . ? F11A C110 F11B 126.5(12) . . ? F12A C110 F11B 45.3(9) . . ? F11A C110 F12B 45.8(9) . . ? F12A C110 F12B 130.3(11) . . ? F11B C110 F12B 107.3(9) . . ? F11A C110 F10A 107.6(7) . . ? F12A C110 F10A 103.4(8) . . ? F11B C110 F10A 58.4(10) . . ? F12B C110 F10A 63.2(10) . . ? F11A C110 F10B 59.3(9) . . ? F12A C110 F10B 62.3(9) . . ? F11B C110 F10B 104.8(9) . . ? F12B C110 F10B 103.7(8) . . ? F10A C110 F10B 149.2(11) . . ? F11A C110 C109 115.4(9) . . ? F12A C110 C109 114.4(8) . . ? F11B C110 C109 118.1(11) . . ? F12B C110 C109 115.3(11) . . ? F10A C110 C109 104.6(8) . . ? F10B C110 C109 106.2(11) . . ? F18A C115 F18B 114.0(16) . . ? F18A C115 F16B 61.3(9) . . ? F18B C115 F16B 110.6(10) . . ? F18A C115 F16A 110.3(9) . . ? F18B C115 F16A 26.7(12) . . ? F16B C115 F16A 133.9(13) . . ? F18A C115 F17A 105.4(8) . . ? F18B C115 F17A 78.8(12) . . ? F16B C115 F17A 47.1(9) . . ? F16A C115 F17A 105.1(9) . . ? F18A C115 F17B 43.3(8) . . ? F18B C115 F17B 105.7(9) . . ? F16B C115 F17B 104.2(8) . . ? F16A C115 F17B 85.4(12) . . ? F17A C115 F17B 148.1(10) . . ? F18A C115 C114 122.1(11) . . ? F18B C115 C114 119.9(13) . . ? F16B C115 C114 113.6(11) . . ? F16A C115 C114 108.3(10) . . ? F17A C115 C114 104.1(10) . . ? F17B C115 C114 100.8(12) . . ? F8A C6A F7A 107.0(9) . . ? F8A C6A F9A 105.2(9) . . ? F7A C6A F9A 103.2(9) . . ? F8A C6A C107 117.1(13) . . ? F7A C6A C107 110.0(15) . . ? F9A C6A C107 113.3(13) . . ? F8B C6B F7B 108.2(10) . . ? F8B C6B F9B 106.6(10) . . ? F7B C6B F9B 105.9(10) . . ? F8B C6B C107 111(2) . . ? F7B C6B C107 118(2) . . ? F9B C6B C107 107.1(19) . . ? F15A C11A F14A 106.1(9) . . ? F15A C11A F13A 105.3(9) . . ? F14A C11A F13A 107.1(10) . . ? F15A C11A C112 114.6(15) . . ? F14A C11A C112 107.3(18) . . ? F13A C11A C112 115.9(16) . . ? F15B C11B F14B 108.0(10) . . ? F15B C11B F13B 107.7(10) . . ? F14B C11B F13B 108.5(10) . . ? F15B C11B C112 111.4(14) . . ? F14B C11B C112 112.6(18) . . ? F13B C11B C112 108.5(14) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.058 _refine_diff_density_min -0.819 _refine_diff_density_rms 0.120 # Attachment '3.cif' data_x3 _database_code_depnum_ccdc_archive 'CCDC 747927' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C40 H21 Cl0 Eu F18 N4 O8 Zn' _chemical_formula_weight 1244.94 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' F F 0.0171 0.0103 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M p21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.9669(11) _cell_length_b 17.0280(10) _cell_length_c 18.8652(16) _cell_angle_alpha 90.00 _cell_angle_beta 108.254(3) _cell_angle_gamma 90.00 _cell_volume 4566.0(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 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.811 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2432 _exptl_absorpt_coefficient_mu 2.015 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6887 _exptl_absorpt_correction_T_max 0.7520 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29109 _diffrn_reflns_av_R_equivalents 0.0340 _diffrn_reflns_av_sigmaI/netI 0.0352 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.27 _diffrn_reflns_theta_max 26.00 _reflns_number_total 8642 _reflns_number_gt 7285 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0798P)^2^+15.1052P] 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 8642 _refine_ls_number_parameters 643 _refine_ls_number_restraints 76 _refine_ls_R_factor_all 0.0703 _refine_ls_R_factor_gt 0.0587 _refine_ls_wR_factor_ref 0.1611 _refine_ls_wR_factor_gt 0.1508 _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_restrained_S_all 1.077 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Eu Eu 0.24268(2) 0.037215(18) 0.239934(17) 0.04210(13) Uani 1 1 d . . . Zn Zn 0.25540(5) -0.01803(5) 0.42929(4) 0.0451(2) Uani 1 1 d . . . N1 N 0.1287(4) -0.0538(3) 0.4487(3) 0.0472(12) Uani 1 1 d . . . N2 N 0.3038(4) -0.1373(3) 0.4242(3) 0.0496(13) Uani 1 1 d . . . N3 N 0.3735(4) -0.0276(3) 0.5225(3) 0.0423(12) Uani 1 1 d . . . N4 N 0.2714(4) 0.0990(3) 0.4813(3) 0.0485(13) Uani 1 1 d . . . O1 O 0.2854(3) 0.1705(3) 0.2797(3) 0.0619(13) Uani 1 1 d . . . O2 O 0.1119(3) 0.1239(3) 0.1891(3) 0.0592(12) Uani 1 1 d . . . O3 O 0.3959(4) 0.0586(3) 0.2244(3) 0.0632(13) Uani 1 1 d . C . O4 O 0.3105(3) -0.0877(3) 0.2281(3) 0.0563(12) Uani 1 1 d . C . O5 O 0.2274(5) 0.0409(3) 0.1098(3) 0.0720(16) Uani 1 1 d . D . O6 O 0.1228(4) -0.0547(3) 0.1773(3) 0.0666(14) Uani 1 1 d . D . O7 O 0.6528(3) -0.0196(3) 0.6421(3) 0.0509(11) Uani 1 1 d . . . O14 O 0.1619(3) 0.0094(3) 0.3283(2) 0.0484(10) Uani 1 1 d . . . C1 C 0.1156(5) -0.0882(4) 0.5081(4) 0.0588(18) Uani 1 1 d . . . C2 C 0.0238(6) -0.1070(5) 0.5084(5) 0.067(2) Uani 1 1 d . . . H2A H 0.0155 -0.1306 0.5503 0.081 Uiso 1 1 d R . . C3 C -0.0518(6) -0.0914(5) 0.4489(5) 0.068(2) Uani 1 1 d . . . H3A H -0.1118 -0.1037 0.4502 0.082 Uiso 1 1 d R . . C4 C -0.1141(5) -0.0382(5) 0.3215(5) 0.064(2) Uani 1 1 d . . . H4A H -0.1757 -0.0484 0.3201 0.077 Uiso 1 1 d R . . C5 C -0.0962(5) -0.0057(6) 0.2615(5) 0.072(2) Uani 1 1 d . . . H5A H -0.1463 0.0058 0.2190 0.086 Uiso 1 1 d R . . C6 C -0.0039(5) 0.0109(5) 0.2619(4) 0.0574(17) Uani 1 1 d . . . H6A H 0.0061 0.0332 0.2200 0.069 Uiso 1 1 d R . . C7 C 0.0719(4) -0.0055(4) 0.3239(4) 0.0470(14) Uani 1 1 d . . . C8 C 0.0533(5) -0.0382(3) 0.3874(4) 0.0452(14) Uani 1 1 d . . . C9 C -0.0399(5) -0.0560(4) 0.3845(4) 0.0549(17) Uani 1 1 d . . . C10 C 0.1986(6) -0.1067(6) 0.5743(5) 0.077(2) Uani 1 1 d . . . H10A H 0.2551 -0.0898 0.5650 0.116 Uiso 1 1 calc R . . H10B H 0.2014 -0.1623 0.5831 0.116 Uiso 1 1 calc R . . H10C H 0.1925 -0.0799 0.6173 0.116 Uiso 1 1 calc R . . C11 C 0.2604(5) -0.1920(5) 0.3740(5) 0.064(2) Uani 1 1 d . . . H11A H 0.2078 -0.1777 0.3345 0.077 Uiso 1 1 d R . . C12 C 0.2911(6) -0.2686(5) 0.3789(5) 0.076(2) Uani 1 1 d . . . H12A H 0.2591 -0.3054 0.3437 0.091 Uiso 1 1 d R . . C13 C 0.3695(6) -0.2901(5) 0.4364(5) 0.075(2) Uani 1 1 d . . . H13A H 0.3910 -0.3417 0.4409 0.090 Uiso 1 1 d R . . C14 C 0.4157(6) -0.2337(4) 0.4870(4) 0.0603(18) Uani 1 1 d . . . H14A H 0.4694 -0.2467 0.5260 0.072 Uiso 1 1 d R . . C15 C 0.3815(4) -0.1573(4) 0.4796(3) 0.0427(13) Uani 1 1 d . . . C16 C 0.4277(4) -0.0922(4) 0.5300(3) 0.0438(14) Uani 1 1 d . . . C17 C 0.5191(4) -0.0935(4) 0.5752(3) 0.0457(14) Uani 1 1 d . . . H17A H 0.5531 -0.1401 0.5821 0.055 Uiso 1 1 d R . . C19 C 0.5023(5) 0.0402(4) 0.6067(4) 0.0454(15) Uani 1 1 d . . . H19A H 0.5253 0.0853 0.6341 0.054 Uiso 1 1 d R . . C20 C 0.4103(5) 0.0373(4) 0.5619(4) 0.0427(14) Uani 1 1 d . . . C21 C 0.3460(5) 0.1058(4) 0.5445(4) 0.0469(15) Uani 1 1 d . . . C22 C 0.3606(6) 0.1737(5) 0.5867(5) 0.069(2) Uani 1 1 d . . . H22A H 0.4111 0.1775 0.6304 0.083 Uiso 1 1 d R . . C23 C 0.2989(7) 0.2362(5) 0.5631(6) 0.084(3) Uani 1 1 d . . . H23A H 0.3072 0.2822 0.5910 0.100 Uiso 1 1 d R . . C24 C 0.2258(6) 0.2297(5) 0.4984(6) 0.075(2) Uani 1 1 d . . . H24A H 0.1848 0.2715 0.4810 0.090 Uiso 1 1 d R . . C25 C 0.2137(5) 0.1604(4) 0.4594(5) 0.0600(19) Uani 1 1 d . . . H25A H 0.1632 0.1559 0.4158 0.072 Uiso 1 1 d R . . C103 C 0.1496(5) 0.2497(4) 0.2420(5) 0.064(2) Uani 1 1 d . . . H10D H 0.1258 0.2992 0.2465 0.077 Uiso 1 1 d R . . C104 C 0.0907(5) 0.1925(4) 0.2004(4) 0.0613(19) Uani 1 1 d . B . C102 C 0.2435(5) 0.2336(4) 0.2769(4) 0.0543(17) Uani 1 1 d . A . C18 C 0.5616(4) -0.0247(4) 0.6112(4) 0.0442(14) Uani 1 1 d . . . C107 C 0.4468(6) 0.0178(6) 0.1987(6) 0.082(3) Uani 1 1 d D . . C108 C 0.4419(7) -0.0644(6) 0.1881(6) 0.088(3) Uani 1 1 d . C . H10E H 0.4858 -0.0889 0.1698 0.106 Uiso 1 1 d R . . C109 C 0.3725(7) -0.1105(5) 0.2043(5) 0.070(2) Uani 1 1 d . . . C112 C 0.1947(9) -0.0077(6) 0.0575(5) 0.100(4) Uani 1 1 d D . . C114 C 0.1049(8) -0.0910(7) 0.1197(7) 0.101(4) Uani 1 1 d . . . C113 C 0.1330(10) -0.0722(7) 0.0565(6) 0.116(4) Uani 1 1 d . D . H11B H 0.1108 -0.1024 0.0135 0.139 Uiso 1 1 d R . . C101 C 0.3051(5) 0.3020(4) 0.3159(4) 0.071(2) Uani 1 1 d D . . C105 C -0.0119(6) 0.2144(4) 0.1627(5) 0.088(3) Uani 1 1 d D . . C110 C 0.3797(6) -0.1985(5) 0.1960(5) 0.086(3) Uani 1 1 d D C . C115 C 0.0375(7) -0.1587(6) 0.1101(6) 0.151(7) Uani 1 1 d D D . F1A F 0.3314(8) 0.3451(6) 0.2664(5) 0.0977(17) Uani 0.587(10) 1 d PD A 1 F2A F 0.2545(6) 0.3515(6) 0.3440(6) 0.0977(17) Uani 0.587(10) 1 d PD A 1 F3A F 0.3815(6) 0.2829(6) 0.3703(6) 0.0977(17) Uani 0.587(10) 1 d PD A 1 F1B F 0.3508(10) 0.2783(8) 0.3861(6) 0.0977(17) Uani 0.413(10) 1 d PD A 2 F2B F 0.3729(10) 0.3130(8) 0.2837(8) 0.0977(17) Uani 0.413(10) 1 d PD A 2 F3B F 0.2698(10) 0.3721(6) 0.3206(9) 0.0977(17) Uani 0.413(10) 1 d PD A 2 F4A F -0.0339(9) 0.2842(5) 0.1831(6) 0.117(2) Uani 0.566(7) 1 d PD B 1 F5A F -0.0221(7) 0.2248(7) 0.0875(5) 0.117(2) Uani 0.566(7) 1 d PD B 1 F6A F -0.0741(6) 0.1612(6) 0.1629(7) 0.117(2) Uani 0.566(7) 1 d PD B 1 F4B F -0.0584(9) 0.1666(7) 0.1076(7) 0.117(2) Uani 0.434(7) 1 d PD B 2 F5B F -0.0554(9) 0.1966(8) 0.2165(7) 0.117(2) Uani 0.434(7) 1 d PD B 2 F6B F -0.0342(11) 0.2872(5) 0.1450(8) 0.117(2) Uani 0.434(7) 1 d PD B 2 C6A C 0.5362(10) 0.0591(9) 0.2011(14) 0.156(10) Uani 0.608(19) 1 d PD C 1 F7A F 0.5878(11) 0.0773(11) 0.2715(13) 0.193(5) Uani 0.608(19) 1 d PD C 1 F8A F 0.5931(13) 0.0223(9) 0.1706(15) 0.193(5) Uani 0.608(19) 1 d PD C 1 F9A F 0.5211(12) 0.1308(10) 0.1674(14) 0.193(5) Uani 0.608(19) 1 d PD C 1 C6B C 0.5206(16) 0.0605(13) 0.176(2) 0.156(10) Uani 0.392(19) 1 d PD C 2 F7B F 0.5953(17) 0.0889(17) 0.229(2) 0.193(5) Uani 0.392(19) 1 d PD C 2 F8B F 0.5514(19) 0.0185(15) 0.130(2) 0.193(5) Uani 0.392(19) 1 d PD C 2 F9B F 0.4763(17) 0.1234(15) 0.138(2) 0.193(5) Uani 0.392(19) 1 d PD C 2 F10A F 0.4352(8) -0.2236(6) 0.2643(5) 0.131(2) Uani 0.680(7) 1 d PD C 1 F11A F 0.4179(8) -0.2220(6) 0.1466(6) 0.131(2) Uani 0.680(7) 1 d PD C 1 F12A F 0.2988(6) -0.2362(6) 0.1860(7) 0.131(2) Uani 0.680(7) 1 d PD C 1 F10B F 0.3256(14) -0.2164(12) 0.1245(7) 0.131(2) Uani 0.320(7) 1 d PD C 2 F11B F 0.3470(16) -0.2454(11) 0.2391(11) 0.131(2) Uani 0.320(7) 1 d PD C 2 F12B F 0.4648(9) -0.2269(12) 0.1993(13) 0.131(2) Uani 0.320(7) 1 d PD C 2 C11A C 0.2326(15) 0.0063(11) -0.0063(8) 0.153(7) Uani 0.486(9) 1 d PD D 1 F13A F 0.3266(14) 0.0083(13) 0.0114(9) 0.189(5) Uani 0.486(9) 1 d PD D 1 F14A F 0.2011(18) 0.0760(12) -0.0368(13) 0.189(5) Uani 0.486(9) 1 d PD D 1 F15A F 0.2044(19) -0.0460(12) -0.0620(10) 0.189(5) Uani 0.486(9) 1 d PD D 1 C11B C 0.2151(13) 0.0059(11) -0.0139(7) 0.153(7) Uani 0.514(9) 1 d PD D 2 F13B F 0.2754(16) -0.0497(13) -0.0183(11) 0.189(5) Uani 0.514(9) 1 d PD D 2 F14B F 0.2540(16) 0.0753(11) -0.0172(13) 0.189(5) Uani 0.514(9) 1 d PD D 2 F15B F 0.1396(12) -0.0004(12) -0.0736(9) 0.189(5) Uani 0.514(9) 1 d PD D 2 F16A F -0.0318(9) -0.1402(9) 0.1377(9) 0.166(4) Uani 0.598(9) 1 d PD D 1 F17A F 0.0879(9) -0.2155(7) 0.1576(8) 0.166(4) Uani 0.598(9) 1 d PD D 1 F18A F 0.0013(10) -0.1944(9) 0.0459(6) 0.166(4) Uani 0.598(9) 1 d PD D 1 F16B F 0.0700(13) -0.2266(8) 0.0941(13) 0.166(4) Uani 0.402(9) 1 d PD D 2 F17B F -0.0262(13) -0.1361(11) 0.0431(8) 0.166(4) Uani 0.402(9) 1 d PD D 2 F18B F -0.0125(16) -0.1695(13) 0.1554(11) 0.166(4) Uani 0.402(9) 1 d PD D 2 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 Eu 0.0407(2) 0.04245(19) 0.0413(2) -0.00147(12) 0.01018(15) 0.00082(12) Zn 0.0348(4) 0.0531(4) 0.0443(4) 0.0036(3) 0.0081(3) 0.0020(3) N1 0.045(3) 0.046(3) 0.054(3) 0.004(2) 0.021(3) -0.002(2) N2 0.040(3) 0.048(3) 0.058(3) -0.003(2) 0.013(3) -0.002(2) N3 0.036(3) 0.046(3) 0.043(3) 0.003(2) 0.010(2) 0.003(2) N4 0.036(3) 0.055(3) 0.056(3) 0.004(2) 0.017(3) 0.006(2) O1 0.048(3) 0.044(3) 0.081(4) -0.002(2) 0.003(3) 0.006(2) O2 0.050(3) 0.045(3) 0.072(3) 0.001(2) 0.005(2) 0.006(2) O3 0.062(3) 0.061(3) 0.076(3) -0.002(3) 0.035(3) -0.005(2) O4 0.053(3) 0.052(3) 0.068(3) -0.005(2) 0.026(3) 0.006(2) O5 0.096(5) 0.075(4) 0.045(3) -0.003(2) 0.022(3) 0.007(3) O6 0.054(3) 0.065(3) 0.077(4) -0.025(3) 0.016(3) -0.009(2) O7 0.036(3) 0.066(3) 0.048(3) 0.005(2) 0.009(2) 0.003(2) O14 0.033(2) 0.066(3) 0.045(2) 0.006(2) 0.011(2) 0.000(2) C1 0.059(5) 0.054(4) 0.068(5) 0.006(3) 0.027(4) 0.001(3) C2 0.068(5) 0.065(5) 0.080(5) 0.015(4) 0.039(5) -0.004(4) C3 0.052(5) 0.068(5) 0.095(6) -0.001(4) 0.039(5) -0.011(4) C4 0.034(4) 0.078(5) 0.078(5) -0.011(4) 0.015(4) -0.011(3) C5 0.033(4) 0.094(6) 0.077(6) -0.010(5) 0.001(4) 0.004(4) C6 0.042(4) 0.071(5) 0.051(4) 0.004(3) 0.004(3) -0.002(3) C7 0.036(4) 0.055(4) 0.050(4) -0.001(3) 0.013(3) -0.003(3) C8 0.037(4) 0.043(3) 0.056(4) -0.002(3) 0.015(3) -0.003(2) C9 0.042(4) 0.059(4) 0.067(4) -0.008(3) 0.021(4) -0.009(3) C10 0.072(6) 0.096(6) 0.071(5) 0.032(5) 0.033(5) 0.015(5) C11 0.050(5) 0.066(5) 0.070(5) -0.008(4) 0.010(4) -0.014(3) C12 0.070(6) 0.063(5) 0.094(6) -0.030(4) 0.026(5) -0.016(4) C13 0.071(6) 0.050(4) 0.104(7) -0.016(4) 0.025(5) 0.003(4) C14 0.061(5) 0.050(4) 0.068(5) 0.005(3) 0.018(4) 0.011(3) C15 0.036(3) 0.050(3) 0.043(3) 0.002(3) 0.013(3) 0.001(3) C16 0.037(4) 0.051(3) 0.044(3) 0.005(3) 0.013(3) 0.002(3) C17 0.044(4) 0.049(3) 0.044(3) 0.006(3) 0.014(3) 0.006(3) C19 0.044(4) 0.052(4) 0.041(3) -0.002(3) 0.013(3) -0.004(3) C20 0.036(4) 0.051(4) 0.042(3) 0.001(2) 0.012(3) -0.001(3) C21 0.040(4) 0.048(3) 0.056(4) 0.003(3) 0.018(3) 0.002(3) C22 0.063(5) 0.067(5) 0.073(5) -0.014(4) 0.013(4) 0.007(4) C23 0.080(6) 0.053(5) 0.118(8) -0.017(5) 0.029(6) 0.010(4) C24 0.061(5) 0.055(4) 0.104(7) 0.007(4) 0.019(5) 0.017(4) C25 0.042(4) 0.060(4) 0.078(5) 0.017(4) 0.019(4) 0.011(3) C103 0.054(5) 0.047(4) 0.084(5) -0.003(3) 0.010(4) 0.013(3) C104 0.051(5) 0.057(4) 0.067(5) 0.009(3) 0.005(4) 0.001(3) C102 0.055(5) 0.045(4) 0.061(4) -0.001(3) 0.015(4) 0.001(3) C18 0.033(4) 0.058(4) 0.042(3) 0.006(3) 0.012(3) 0.000(3) C107 0.066(6) 0.091(6) 0.107(7) -0.015(5) 0.052(6) -0.009(5) C108 0.089(7) 0.085(6) 0.111(8) -0.012(6) 0.060(6) 0.000(5) C109 0.086(6) 0.061(5) 0.064(5) -0.004(4) 0.022(5) 0.000(4) C112 0.156(11) 0.075(6) 0.057(5) 0.003(5) 0.016(6) 0.010(7) C114 0.081(7) 0.097(8) 0.121(9) -0.056(7) 0.024(7) -0.021(6) C113 0.164(12) 0.088(8) 0.078(7) -0.032(6) 0.012(8) -0.011(8) C101 0.054(5) 0.053(4) 0.093(6) 0.003(4) 0.006(5) 0.006(3) C105 0.070(6) 0.058(5) 0.119(8) 0.008(5) 0.003(6) 0.006(4) C110 0.099(8) 0.069(6) 0.098(7) -0.026(5) 0.044(6) 0.004(5) C115 0.122(13) 0.134(12) 0.171(15) -0.086(11) 0.007(11) -0.011(10) F1A 0.075(3) 0.063(3) 0.136(4) -0.011(2) 0.005(3) -0.013(2) F2A 0.075(3) 0.063(3) 0.136(4) -0.011(2) 0.005(3) -0.013(2) F3A 0.075(3) 0.063(3) 0.136(4) -0.011(2) 0.005(3) -0.013(2) F1B 0.075(3) 0.063(3) 0.136(4) -0.011(2) 0.005(3) -0.013(2) F2B 0.075(3) 0.063(3) 0.136(4) -0.011(2) 0.005(3) -0.013(2) F3B 0.075(3) 0.063(3) 0.136(4) -0.011(2) 0.005(3) -0.013(2) F4A 0.064(3) 0.107(4) 0.148(7) 0.021(4) -0.012(4) 0.014(2) F5A 0.064(3) 0.107(4) 0.148(7) 0.021(4) -0.012(4) 0.014(2) F6A 0.064(3) 0.107(4) 0.148(7) 0.021(4) -0.012(4) 0.014(2) F4B 0.064(3) 0.107(4) 0.148(7) 0.021(4) -0.012(4) 0.014(2) F5B 0.064(3) 0.107(4) 0.148(7) 0.021(4) -0.012(4) 0.014(2) F6B 0.064(3) 0.107(4) 0.148(7) 0.021(4) -0.012(4) 0.014(2) C6A 0.133(15) 0.146(13) 0.25(3) -0.081(16) 0.142(19) -0.056(11) F7A 0.111(7) 0.193(7) 0.318(19) -0.012(8) 0.128(10) -0.052(6) F8A 0.111(7) 0.193(7) 0.318(19) -0.012(8) 0.128(10) -0.052(6) F9A 0.111(7) 0.193(7) 0.318(19) -0.012(8) 0.128(10) -0.052(6) C6B 0.133(15) 0.146(13) 0.25(3) -0.081(16) 0.142(19) -0.056(11) F7B 0.111(7) 0.193(7) 0.318(19) -0.012(8) 0.128(10) -0.052(6) F8B 0.111(7) 0.193(7) 0.318(19) -0.012(8) 0.128(10) -0.052(6) F9B 0.111(7) 0.193(7) 0.318(19) -0.012(8) 0.128(10) -0.052(6) F10A 0.148(6) 0.100(3) 0.140(6) -0.028(4) 0.036(5) 0.005(4) F11A 0.148(6) 0.100(3) 0.140(6) -0.028(4) 0.036(5) 0.005(4) F12A 0.148(6) 0.100(3) 0.140(6) -0.028(4) 0.036(5) 0.005(4) F10B 0.148(6) 0.100(3) 0.140(6) -0.028(4) 0.036(5) 0.005(4) F11B 0.148(6) 0.100(3) 0.140(6) -0.028(4) 0.036(5) 0.005(4) F12B 0.148(6) 0.100(3) 0.140(6) -0.028(4) 0.036(5) 0.005(4) C11A 0.26(2) 0.155(13) 0.033(5) 0.001(7) 0.029(9) 0.080(15) F13A 0.318(16) 0.159(7) 0.119(8) 0.006(6) 0.111(9) 0.041(9) F14A 0.318(16) 0.159(7) 0.119(8) 0.006(6) 0.111(9) 0.041(9) F15A 0.318(16) 0.159(7) 0.119(8) 0.006(6) 0.111(9) 0.041(9) C11B 0.26(2) 0.155(13) 0.033(5) 0.001(7) 0.029(9) 0.080(15) F13B 0.318(16) 0.159(7) 0.119(8) 0.006(6) 0.111(9) 0.041(9) F14B 0.318(16) 0.159(7) 0.119(8) 0.006(6) 0.111(9) 0.041(9) F15B 0.318(16) 0.159(7) 0.119(8) 0.006(6) 0.111(9) 0.041(9) F16A 0.153(6) 0.123(6) 0.223(9) -0.067(6) 0.059(6) -0.055(5) F17A 0.153(6) 0.123(6) 0.223(9) -0.067(6) 0.059(6) -0.055(5) F18A 0.153(6) 0.123(6) 0.223(9) -0.067(6) 0.059(6) -0.055(5) F16B 0.153(6) 0.123(6) 0.223(9) -0.067(6) 0.059(6) -0.055(5) F17B 0.153(6) 0.123(6) 0.223(9) -0.067(6) 0.059(6) -0.055(5) F18B 0.153(6) 0.123(6) 0.223(9) -0.067(6) 0.059(6) -0.055(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Eu O7 2.304(5) 3_656 ? Eu O14 2.393(4) . ? Eu O5 2.393(5) . ? Eu O6 2.394(5) . ? Eu O4 2.397(5) . ? Eu O2 2.400(5) . ? Eu O1 2.413(5) . ? Eu O3 2.428(5) . ? Eu Zn 3.6408(9) . ? Zn O14 2.034(4) . ? Zn N3 2.073(5) . ? Zn N1 2.131(5) . ? Zn N2 2.168(5) . ? Zn N4 2.200(6) . ? Zn O7 2.296(5) 3_656 ? N1 C1 1.331(9) . ? N1 C8 1.365(9) . ? N2 C15 1.341(8) . ? N2 C11 1.344(9) . ? N3 C16 1.348(8) . ? N3 C20 1.349(8) . ? N4 C25 1.337(8) . ? N4 C21 1.360(9) . ? O1 C102 1.237(8) . ? O2 C104 1.245(9) . ? O3 C107 1.237(10) . ? O4 C109 1.214(10) . ? O5 C112 1.263(11) . ? O6 C114 1.207(11) . ? O7 C18 1.309(8) . ? O7 Zn 2.296(5) 3_656 ? O7 Eu 2.304(5) 3_656 ? O14 C7 1.348(8) . ? C1 C2 1.412(11) . ? C1 C10 1.492(11) . ? C2 C3 1.347(11) . ? C3 C9 1.416(11) . ? C4 C5 1.360(12) . ? C4 C9 1.384(11) . ? C5 C6 1.409(11) . ? C6 C7 1.380(9) . ? C7 C8 1.425(9) . ? C8 C9 1.412(9) . ? C11 C12 1.376(12) . ? C12 C13 1.374(12) . ? C13 C14 1.379(11) . ? C14 C15 1.388(9) . ? C15 C16 1.483(9) . ? C16 C17 1.366(9) . ? C17 C18 1.403(9) . ? C19 C20 1.371(9) . ? C19 C18 1.404(9) . ? C20 C21 1.483(9) . ? C21 C22 1.381(10) . ? C22 C23 1.389(11) . ? C23 C24 1.364(12) . ? C24 C25 1.373(11) . ? C103 C102 1.380(10) . ? C103 C104 1.382(10) . ? C104 C105 1.523(10) . ? C102 C101 1.524(10) . ? C107 C108 1.413(13) . ? C107 C6B 1.490(10) . ? C107 C6A 1.501(9) . ? C108 C109 1.410(13) . ? C109 C110 1.515(11) . ? C112 C113 1.431(16) . ? C112 C11B 1.489(9) . ? C112 C11A 1.502(10) . ? C114 C113 1.420(16) . ? C114 C115 1.504(14) . ? C101 F3A 1.315(8) . ? C101 F3B 1.320(8) . ? C101 F1A 1.341(8) . ? C101 F2A 1.348(8) . ? C101 F1B 1.348(8) . ? C101 F2B 1.350(8) . ? C105 F6A 1.299(8) . ? C105 F6B 1.300(8) . ? C105 F4A 1.323(8) . ? C105 F4B 1.331(8) . ? C105 F5A 1.390(8) . ? C105 F5B 1.400(9) . ? C110 F11A 1.299(8) . ? C110 F12A 1.330(8) . ? C110 F11B 1.337(9) . ? C110 F12B 1.346(9) . ? C110 F10A 1.366(8) . ? C110 F10B 1.372(9) . ? C115 F18A 1.311(8) . ? C115 F18B 1.315(10) . ? C115 F16B 1.325(9) . ? C115 F16A 1.337(9) . ? C115 F17A 1.372(9) . ? C115 F17B 1.378(9) . ? C6A F8A 1.324(9) . ? C6A F7A 1.346(10) . ? C6A F9A 1.363(9) . ? C6B F8B 1.321(10) . ? C6B F7B 1.336(10) . ? C6B F9B 1.346(10) . ? C11A F14A 1.338(10) . ? C11A F15A 1.340(9) . ? C11A F13A 1.341(10) . ? C11B F14B 1.328(10) . ? C11B F15B 1.328(9) . ? C11B F13B 1.329(10) . ? 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 O7 Eu O14 68.89(15) 3_656 . ? O7 Eu O5 144.3(2) 3_656 . ? O14 Eu O5 144.32(19) . . ? O7 Eu O6 124.65(19) 3_656 . ? O14 Eu O6 75.53(18) . . ? O5 Eu O6 72.2(2) . . ? O7 Eu O4 78.21(17) 3_656 . ? O14 Eu O4 102.15(16) . . ? O5 Eu O4 80.49(18) . . ? O6 Eu O4 69.39(18) . . ? O7 Eu O2 133.49(17) 3_656 . ? O14 Eu O2 82.72(17) . . ? O5 Eu O2 76.69(19) . . ? O6 Eu O2 79.25(18) . . ? O4 Eu O2 145.60(17) . . ? O7 Eu O1 77.76(17) 3_656 . ? O14 Eu O1 96.42(18) . . ? O5 Eu O1 103.05(19) . . ? O6 Eu O1 148.49(18) . . ? O4 Eu O1 141.71(17) . . ? O2 Eu O1 69.46(16) . . ? O7 Eu O3 75.82(17) 3_656 . ? O14 Eu O3 144.67(17) . . ? O5 Eu O3 70.3(2) . . ? O6 Eu O3 128.93(18) . . ? O4 Eu O3 71.23(17) . . ? O2 Eu O3 122.86(18) . . ? O1 Eu O3 74.24(18) . . ? O7 Eu Zn 37.58(11) 3_656 . ? O14 Eu Zn 31.59(10) . . ? O5 Eu Zn 166.32(13) . . ? O6 Eu Zn 96.66(15) . . ? O4 Eu Zn 88.20(12) . . ? O2 Eu Zn 109.68(13) . . ? O1 Eu Zn 90.59(14) . . ? O3 Eu Zn 113.31(13) . . ? O14 Zn N3 165.13(19) . . ? O14 Zn N1 80.7(2) . . ? N3 Zn N1 113.6(2) . . ? O14 Zn N2 108.4(2) . . ? N3 Zn N2 75.9(2) . . ? N1 Zn N2 93.9(2) . . ? O14 Zn N4 99.0(2) . . ? N3 Zn N4 75.4(2) . . ? N1 Zn N4 99.2(2) . . ? N2 Zn N4 151.2(2) . . ? O14 Zn O7 75.45(17) . 3_656 ? N3 Zn O7 90.67(19) . 3_656 ? N1 Zn O7 155.42(19) . 3_656 ? N2 Zn O7 88.07(19) . 3_656 ? N4 Zn O7 90.41(19) . 3_656 ? O14 Zn Eu 38.03(12) . . ? N3 Zn Eu 128.40(15) . . ? N1 Zn Eu 117.85(16) . . ? N2 Zn Eu 96.57(15) . . ? N4 Zn Eu 99.72(15) . . ? O7 Zn Eu 37.74(11) 3_656 . ? C1 N1 C8 119.9(6) . . ? C1 N1 Zn 130.1(5) . . ? C8 N1 Zn 110.0(4) . . ? C15 N2 C11 118.8(6) . . ? C15 N2 Zn 115.1(4) . . ? C11 N2 Zn 125.9(5) . . ? C16 N3 C20 118.9(6) . . ? C16 N3 Zn 118.5(4) . . ? C20 N3 Zn 119.7(4) . . ? C25 N4 C21 118.5(6) . . ? C25 N4 Zn 126.9(5) . . ? C21 N4 Zn 114.5(4) . . ? C102 O1 Eu 136.3(5) . . ? C104 O2 Eu 136.7(5) . . ? C107 O3 Eu 133.1(5) . . ? C109 O4 Eu 135.5(5) . . ? C112 O5 Eu 132.4(6) . . ? C114 O6 Eu 134.5(7) . . ? C18 O7 Zn 119.3(4) . 3_656 ? C18 O7 Eu 136.0(4) . 3_656 ? Zn O7 Eu 104.67(18) 3_656 3_656 ? C7 O14 Zn 113.3(4) . . ? C7 O14 Eu 135.1(4) . . ? Zn O14 Eu 110.38(18) . . ? N1 C1 C2 120.1(7) . . ? N1 C1 C10 119.6(7) . . ? C2 C1 C10 120.3(7) . . ? C3 C2 C1 121.1(7) . . ? C2 C3 C9 120.0(7) . . ? C5 C4 C9 119.4(7) . . ? C4 C5 C6 121.8(8) . . ? C7 C6 C5 120.5(7) . . ? O14 C7 C6 123.6(6) . . ? O14 C7 C8 118.5(6) . . ? C6 C7 C8 117.9(6) . . ? N1 C8 C9 122.3(6) . . ? N1 C8 C7 117.5(6) . . ? C9 C8 C7 120.2(6) . . ? C4 C9 C8 120.2(7) . . ? C4 C9 C3 123.2(7) . . ? C8 C9 C3 116.5(7) . . ? N2 C11 C12 122.1(8) . . ? C13 C12 C11 119.4(7) . . ? C12 C13 C14 118.6(7) . . ? C13 C14 C15 119.6(7) . . ? N2 C15 C14 121.3(6) . . ? N2 C15 C16 115.1(5) . . ? C14 C15 C16 123.5(6) . . ? N3 C16 C17 122.0(6) . . ? N3 C16 C15 113.5(5) . . ? C17 C16 C15 124.2(6) . . ? C16 C17 C18 120.2(6) . . ? C20 C19 C18 120.2(6) . . ? N3 C20 C19 121.8(6) . . ? N3 C20 C21 113.5(6) . . ? C19 C20 C21 124.4(6) . . ? N4 C21 C22 121.1(6) . . ? N4 C21 C20 115.1(6) . . ? C22 C21 C20 123.8(7) . . ? C21 C22 C23 119.1(8) . . ? C24 C23 C22 119.4(8) . . ? C23 C24 C25 118.9(7) . . ? N4 C25 C24 122.9(8) . . ? C102 C103 C104 120.3(7) . . ? O2 C104 C103 127.4(7) . . ? O2 C104 C105 115.1(6) . . ? C103 C104 C105 117.6(7) . . ? O1 C102 C103 128.3(7) . . ? O1 C102 C101 114.9(6) . . ? C103 C102 C101 116.8(6) . . ? O7 C18 C17 121.5(6) . . ? O7 C18 C19 121.9(6) . . ? C17 C18 C19 116.4(6) . . ? O3 C107 C108 127.0(7) . . ? O3 C107 C6B 116.1(12) . . ? C108 C107 C6B 116.9(12) . . ? O3 C107 C6A 112.2(10) . . ? C108 C107 C6A 118.3(10) . . ? C6B C107 C6A 17(2) . . ? C109 C108 C107 121.9(8) . . ? O4 C109 C108 127.1(8) . . ? O4 C109 C110 116.2(8) . . ? C108 C109 C110 116.5(8) . . ? O5 C112 C113 127.0(8) . . ? O5 C112 C11B 117.8(11) . . ? C113 C112 C11B 115.0(11) . . ? O5 C112 C11A 111.8(11) . . ? C113 C112 C11A 121.1(11) . . ? C11B C112 C11A 9.8(12) . . ? O6 C114 C113 126.8(10) . . ? O6 C114 C115 117.0(11) . . ? C113 C114 C115 115.8(9) . . ? C114 C113 C112 121.5(9) . . ? F3A C101 F3B 116.1(11) . . ? F3A C101 F1A 107.8(7) . . ? F3B C101 F1A 76.3(7) . . ? F3A C101 F2A 107.8(7) . . ? F3B C101 F2A 28.6(7) . . ? F1A C101 F2A 104.8(6) . . ? F3A C101 F1B 27.2(7) . . ? F3B C101 F1B 107.2(8) . . ? F1A C101 F1B 132.8(9) . . ? F2A C101 F1B 88.6(9) . . ? F3A C101 F2B 78.0(7) . . ? F3B C101 F2B 106.1(7) . . ? F1A C101 F2B 35.2(6) . . ? F2A C101 F2B 133.2(8) . . ? F1B C101 F2B 105.2(7) . . ? F3A C101 C102 115.7(7) . . ? F3B C101 C102 121.9(8) . . ? F1A C101 C102 110.3(7) . . ? F2A C101 C102 109.8(7) . . ? F1B C101 C102 106.9(8) . . ? F2B C101 C102 108.4(8) . . ? F6A C105 F6B 122.6(11) . . ? F6A C105 F4A 112.4(8) . . ? F6B C105 F4A 31.8(8) . . ? F6A C105 F4B 51.5(7) . . ? F6B C105 F4B 110.6(8) . . ? F4A C105 F4B 131.2(9) . . ? F6A C105 F5A 104.0(7) . . ? F6B C105 F5A 71.3(8) . . ? F4A C105 F5A 103.0(7) . . ? F4B C105 F5A 54.4(7) . . ? F6A C105 F5B 49.5(7) . . ? F6B C105 F5B 104.6(8) . . ? F4A C105 F5B 76.6(8) . . ? F4B C105 F5B 100.7(7) . . ? F5A C105 F5B 147.2(9) . . ? F6A C105 C104 116.5(7) . . ? F6B C105 C104 119.6(10) . . ? F4A C105 C104 113.0(8) . . ? F4B C105 C104 114.8(8) . . ? F5A C105 C104 106.3(7) . . ? F5B C105 C104 103.8(8) . . ? F11A C110 F12A 109.6(7) . . ? F11A C110 F11B 125.4(11) . . ? F12A C110 F11B 46.2(9) . . ? F11A C110 F12B 45.6(9) . . ? F12A C110 F12B 129.8(11) . . ? F11B C110 F12B 106.1(9) . . ? F11A C110 F10A 107.8(7) . . ? F12A C110 F10A 103.9(7) . . ? F11B C110 F10A 57.8(10) . . ? F12B C110 F10A 63.6(10) . . ? F11A C110 F10B 58.9(9) . . ? F12A C110 F10B 61.5(9) . . ? F11B C110 F10B 104.5(9) . . ? F12B C110 F10B 103.0(8) . . ? F10A C110 F10B 148.8(10) . . ? F11A C110 C109 116.1(8) . . ? F12A C110 C109 113.7(8) . . ? F11B C110 C109 118.5(11) . . ? F12B C110 C109 116.6(11) . . ? F10A C110 C109 104.7(7) . . ? F10B C110 C109 106.4(11) . . ? F18A C115 F18B 112.4(15) . . ? F18A C115 F16B 57.3(9) . . ? F18B C115 F16B 110.5(10) . . ? F18A C115 F16A 108.8(9) . . ? F18B C115 F16A 27.0(11) . . ? F16B C115 F16A 132.7(13) . . ? F18A C115 F17A 105.1(8) . . ? F18B C115 F17A 77.5(12) . . ? F16B C115 F17A 50.8(9) . . ? F16A C115 F17A 104.2(9) . . ? F18A C115 F17B 46.8(8) . . ? F18B C115 F17B 105.3(9) . . ? F16B C115 F17B 103.5(8) . . ? F16A C115 F17B 83.9(12) . . ? F17A C115 F17B 151.2(10) . . ? F18A C115 C114 122.3(11) . . ? F18B C115 C114 121.7(13) . . ? F16B C115 C114 114.6(11) . . ? F16A C115 C114 110.3(10) . . ? F17A C115 C114 104.5(10) . . ? F17B C115 C114 98.1(12) . . ? F8A C6A F7A 106.8(9) . . ? F8A C6A F9A 104.9(9) . . ? F7A C6A F9A 102.4(9) . . ? F8A C6A C107 117.0(13) . . ? F7A C6A C107 111.6(15) . . ? F9A C6A C107 112.9(13) . . ? F8B C6B F7B 108.0(10) . . ? F8B C6B F9B 106.7(10) . . ? F7B C6B F9B 105.8(10) . . ? F8B C6B C107 111.6(19) . . ? F7B C6B C107 119(2) . . ? F9B C6B C107 104.9(18) . . ? F14A C11A F15A 105.7(9) . . ? F14A C11A F13A 106.6(10) . . ? F15A C11A F13A 105.2(9) . . ? F14A C11A C112 108.3(17) . . ? F15A C11A C112 114.6(15) . . ? F13A C11A C112 115.8(15) . . ? F14B C11B F15B 107.6(9) . . ? F14B C11B F13B 108.4(10) . . ? F15B C11B F13B 107.7(10) . . ? F14B C11B C112 113.5(16) . . ? F15B C11B C112 113.2(14) . . ? F13B C11B C112 106.3(14) . . ? _diffrn_measured_fraction_theta_max 0.964 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.964 _refine_diff_density_max 0.967 _refine_diff_density_min -0.764 _refine_diff_density_rms 0.114 # Attachment '5.cif' data_x5 _database_code_depnum_ccdc_archive 'CCDC 747928' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C40 H21 Cl0 Er F18 N4 O8 Zn' _chemical_formula_weight 1260.24 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' F F 0.0171 0.0103 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Er Er -0.2586 4.9576 '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/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.606(4) _cell_length_b 16.749(4) _cell_length_c 18.991(5) _cell_angle_alpha 90.00 _cell_angle_beta 107.968(3) _cell_angle_gamma 90.00 _cell_volume 4419.1(18) _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 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.894 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2452 _exptl_absorpt_coefficient_mu 2.561 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6283 _exptl_absorpt_correction_T_max 0.6999 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30338 _diffrn_reflns_av_R_equivalents 0.0449 _diffrn_reflns_av_sigmaI/netI 0.0453 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.25 _diffrn_reflns_theta_max 26.00 _reflns_number_total 8657 _reflns_number_gt 7950 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0798P)^2^+15.1052P] 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 8657 _refine_ls_number_parameters 643 _refine_ls_number_restraints 76 _refine_ls_R_factor_all 0.0645 _refine_ls_R_factor_gt 0.0579 _refine_ls_wR_factor_ref 0.1648 _refine_ls_wR_factor_gt 0.1532 _refine_ls_goodness_of_fit_ref 1.235 _refine_ls_restrained_S_all 1.242 _refine_ls_shift/su_max 0.004 _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 Er Er 0.244393(19) 0.039109(16) 0.242790(15) 0.02146(12) Uani 1 1 d . . . Zn Zn 0.25132(5) -0.01261(4) 0.42665(4) 0.02149(18) Uani 1 1 d . . . N1 N 0.1198(4) -0.0498(3) 0.4423(3) 0.0221(11) Uani 1 1 d . . . N2 N 0.2996(4) -0.1348(3) 0.4206(3) 0.0245(11) Uani 1 1 d . . . N3 N 0.3688(4) -0.0244(3) 0.5214(3) 0.0205(11) Uani 1 1 d . . . N4 N 0.2683(4) 0.1057(3) 0.4806(3) 0.0243(11) Uani 1 1 d . . . O1 O 0.2866(3) 0.1708(3) 0.2868(3) 0.0282(10) Uani 1 1 d . . . O2 O 0.1183(3) 0.1249(3) 0.1830(3) 0.0296(10) Uani 1 1 d . . . O3 O 0.3943(4) 0.0654(3) 0.2256(3) 0.0348(11) Uani 1 1 d . C . O4 O 0.3148(3) -0.0857(3) 0.2330(3) 0.0288(10) Uani 1 1 d . C . O5 O 0.2263(4) 0.0338(3) 0.1150(3) 0.0392(13) Uani 1 1 d . D . O6 O 0.1265(3) -0.0567(3) 0.1912(3) 0.0304(10) Uani 1 1 d . D . O7 O 0.6536(3) -0.0198(3) 0.6423(2) 0.0236(9) Uani 1 1 d . . . O14 O 0.1591(3) 0.0211(3) 0.3262(2) 0.0219(9) Uani 1 1 d . . . C1 C 0.1030(4) -0.0880(4) 0.4985(4) 0.0253(13) Uani 1 1 d . . . C2 C 0.0072(5) -0.1061(4) 0.4971(4) 0.0289(14) Uani 1 1 d . . . H2A H -0.0012 -0.1297 0.5390 0.035 Uiso 1 1 d R . . C3 C -0.0682(5) -0.0865(4) 0.4381(4) 0.0306(15) Uani 1 1 d . . . H3A H -0.1282 -0.0988 0.4394 0.037 Uiso 1 1 d R . . C4 C -0.1276(5) -0.0260(4) 0.3131(4) 0.0297(15) Uani 1 1 d . . . H4A H -0.1891 -0.0362 0.3118 0.036 Uiso 1 1 d R . . C5 C -0.1062(5) 0.0089(4) 0.2549(4) 0.0351(16) Uani 1 1 d . . . H5A H -0.1563 0.0204 0.2125 0.042 Uiso 1 1 d R . . C6 C -0.0100(5) 0.0244(4) 0.2579(4) 0.0283(14) Uani 1 1 d . . . H6A H 0.0000 0.0467 0.2160 0.034 Uiso 1 1 d R . . C7 C 0.0657(4) 0.0067(4) 0.3205(4) 0.0215(12) Uani 1 1 d . . . C8 C 0.0446(4) -0.0299(3) 0.3811(4) 0.0209(12) Uani 1 1 d . . . C9 C -0.0538(5) -0.0469(4) 0.3766(4) 0.0256(14) Uani 1 1 d . . . C10 C 0.1862(5) -0.1131(5) 0.5630(4) 0.0365(17) Uani 1 1 d . . . H10A H 0.2452 -0.0965 0.5551 0.055 Uiso 1 1 calc R . . H10B H 0.1860 -0.1702 0.5679 0.055 Uiso 1 1 calc R . . H10C H 0.1809 -0.0888 0.6073 0.055 Uiso 1 1 calc R . . C11 C 0.2559(5) -0.1889(4) 0.3692(4) 0.0299(14) Uani 1 1 d . . . H11A H 0.2034 -0.1746 0.3297 0.036 Uiso 1 1 d R . . C12 C 0.2871(5) -0.2668(4) 0.3728(4) 0.0380(17) Uani 1 1 d . . . H12A H 0.2551 -0.3036 0.3376 0.046 Uiso 1 1 d R . . C13 C 0.3645(5) -0.2908(4) 0.4323(5) 0.0385(17) Uani 1 1 d . . . H13A H 0.3860 -0.3424 0.4369 0.046 Uiso 1 1 d R . . C14 C 0.4108(5) -0.2349(4) 0.4840(4) 0.0308(15) Uani 1 1 d . . . H14A H 0.4645 -0.2479 0.5229 0.037 Uiso 1 1 d R . . C15 C 0.3768(4) -0.1570(4) 0.4770(3) 0.0234(13) Uani 1 1 d . . . C16 C 0.4230(4) -0.0913(4) 0.5288(3) 0.0228(12) Uani 1 1 d . . . C17 C 0.5169(4) -0.0939(4) 0.5738(3) 0.0220(12) Uani 1 1 d . . . H17A H 0.5509 -0.1405 0.5807 0.026 Uiso 1 1 d R . . C19 C 0.4998(5) 0.0426(4) 0.6078(4) 0.0227(13) Uani 1 1 d . . . H19A H 0.5229 0.0877 0.6352 0.027 Uiso 1 1 d R . . C20 C 0.4067(5) 0.0405(4) 0.5612(4) 0.0231(13) Uani 1 1 d . . . C21 C 0.3415(4) 0.1105(4) 0.5447(4) 0.0233(13) Uani 1 1 d . . . C22 C 0.3549(5) 0.1783(4) 0.5887(4) 0.0349(16) Uani 1 1 d . . . H22A H 0.4054 0.1821 0.6324 0.042 Uiso 1 1 d R . . C23 C 0.2929(6) 0.2425(4) 0.5662(5) 0.0421(19) Uani 1 1 d . . . H23A H 0.3013 0.2885 0.5942 0.050 Uiso 1 1 d R . . C24 C 0.2196(5) 0.2382(4) 0.4993(5) 0.0375(17) Uani 1 1 d . . . H24A H 0.1786 0.2800 0.4819 0.045 Uiso 1 1 d R . . C25 C 0.2091(5) 0.1691(4) 0.4589(4) 0.0307(15) Uani 1 1 d . . . H25A H 0.1586 0.1647 0.4153 0.037 Uiso 1 1 d R . . C103 C 0.1501(5) 0.2545(4) 0.2372(4) 0.0303(15) Uani 1 1 d . . . H10D H 0.1264 0.3040 0.2417 0.036 Uiso 1 1 d R . . C104 C 0.0954(5) 0.1960(4) 0.1908(4) 0.0284(14) Uani 1 1 d . B . C102 C 0.2442(5) 0.2362(4) 0.2800(4) 0.0282(14) Uani 1 1 d . A . C18 C 0.5600(4) -0.0242(4) 0.6113(3) 0.0225(13) Uani 1 1 d . . . C107 C 0.4452(6) 0.0259(5) 0.1976(5) 0.044(2) Uani 1 1 d D . . C108 C 0.4410(7) -0.0591(5) 0.1849(6) 0.052(2) Uani 1 1 d . C . H10E H 0.4849 -0.0836 0.1667 0.063 Uiso 1 1 d R . . C109 C 0.3762(6) -0.1073(5) 0.2059(4) 0.0382(17) Uani 1 1 d . . . C112 C 0.1864(7) -0.0168(5) 0.0651(4) 0.052(2) Uani 1 1 d D . . C114 C 0.1072(6) -0.1005(5) 0.1371(5) 0.0420(19) Uani 1 1 d . . . C113 C 0.1297(7) -0.0836(5) 0.0718(5) 0.055(2) Uani 1 1 d . D . H11B H 0.1075 -0.1139 0.0287 0.066 Uiso 1 1 d R . . C101 C 0.3041(4) 0.3057(3) 0.3232(3) 0.0370(17) Uani 1 1 d D . . C105 C -0.0049(5) 0.2187(3) 0.1404(4) 0.0420(19) Uani 1 1 d D . . C110 C 0.3856(4) -0.1981(4) 0.1984(3) 0.0396(18) Uani 1 1 d D C . C115 C 0.0438(5) -0.1704(5) 0.1367(4) 0.048(2) Uani 1 1 d D D . F1A F 0.3375(7) 0.3510(6) 0.2785(4) 0.0455(11) Uani 0.620(17) 1 d PD A 1 F2A F 0.2464(5) 0.3533(5) 0.3484(5) 0.0455(11) Uani 0.620(17) 1 d PD A 1 F3A F 0.3780(5) 0.2847(6) 0.3807(5) 0.0455(11) Uani 0.620(17) 1 d PD A 1 F1B F 0.3574(10) 0.2770(9) 0.3892(6) 0.0455(11) Uani 0.380(17) 1 d PD A 2 F2B F 0.3661(10) 0.3279(9) 0.2873(7) 0.0455(11) Uani 0.380(17) 1 d PD A 2 F3B F 0.2609(10) 0.3714(7) 0.3353(9) 0.0455(11) Uani 0.380(17) 1 d PD A 2 F4A F -0.0398(9) 0.2888(5) 0.1507(8) 0.0458(10) Uani 0.510(19) 1 d PD B 1 F5A F 0.0071(9) 0.2241(7) 0.0708(4) 0.0458(10) Uani 0.510(19) 1 d PD B 1 F6A F -0.0705(6) 0.1622(5) 0.1330(9) 0.0458(10) Uani 0.510(19) 1 d PD B 1 F4B F -0.0225(10) 0.2092(7) 0.0689(4) 0.0458(10) Uani 0.490(19) 1 d PD B 2 F5B F -0.0701(7) 0.1739(6) 0.1612(8) 0.0458(10) Uani 0.490(19) 1 d PD B 2 F6B F -0.0251(10) 0.2942(5) 0.1542(8) 0.0458(10) Uani 0.490(19) 1 d PD B 2 C6A C 0.5337(9) 0.0701(8) 0.1948(12) 0.087(6) Uani 0.539(19) 1 d PD C 1 F7A F 0.5887(11) 0.0934(8) 0.2628(11) 0.088(2) Uani 0.539(19) 1 d PD C 1 F8A F 0.5925(12) 0.0334(8) 0.1634(12) 0.088(2) Uani 0.539(19) 1 d PD C 1 F9A F 0.5098(10) 0.1401(8) 0.1569(12) 0.088(2) Uani 0.539(19) 1 d PD C 1 C6B C 0.5208(11) 0.0686(9) 0.1746(13) 0.087(6) Uani 0.461(19) 1 d PD C 2 F7B F 0.5962(12) 0.0917(10) 0.2311(12) 0.088(2) Uani 0.461(19) 1 d PD C 2 F8B F 0.5548(14) 0.0297(9) 0.1272(13) 0.088(2) Uani 0.461(19) 1 d PD C 2 F9B F 0.4793(11) 0.1362(10) 0.1408(14) 0.088(2) Uani 0.461(19) 1 d PD C 2 F10A F 0.4276(9) -0.2247(7) 0.2686(4) 0.0702(15) Uani 0.550(15) 1 d PD C 1 F11A F 0.4447(9) -0.2199(7) 0.1613(7) 0.0702(15) Uani 0.550(15) 1 d PD C 1 F12A F 0.3032(6) -0.2350(8) 0.1727(7) 0.0702(15) Uani 0.550(15) 1 d PD C 1 F10B F 0.3989(13) -0.2175(8) 0.1353(6) 0.0702(15) Uani 0.450(15) 1 d PD C 2 F11B F 0.3068(8) -0.2363(9) 0.2026(9) 0.0702(15) Uani 0.450(15) 1 d PD C 2 F12B F 0.4575(9) -0.2231(9) 0.2547(7) 0.0702(15) Uani 0.450(15) 1 d PD C 2 C11A C 0.2161(12) -0.0014(9) -0.0028(7) 0.072(4) Uani 0.453(7) 1 d PD D 1 F13A F 0.3089(11) 0.0160(10) 0.0088(8) 0.104(3) Uani 0.453(7) 1 d PD D 1 F14A F 0.1682(13) 0.0627(10) -0.0386(9) 0.104(3) Uani 0.453(7) 1 d PD D 1 F15A F 0.1959(15) -0.0611(9) -0.0519(8) 0.104(3) Uani 0.453(7) 1 d PD D 1 C11B C 0.1979(10) -0.0040(8) -0.0094(6) 0.072(4) Uani 0.547(7) 1 d PD D 2 F13B F 0.2545(11) -0.0624(8) -0.0174(8) 0.104(3) Uani 0.547(7) 1 d PD D 2 F14B F 0.2390(12) 0.0653(8) -0.0160(7) 0.104(3) Uani 0.547(7) 1 d PD D 2 F15B F 0.1153(9) -0.0086(8) -0.0641(6) 0.104(3) Uani 0.547(7) 1 d PD D 2 F16A F -0.0364(5) -0.1500(4) 0.1511(4) 0.0706(14) Uani 0.843(8) 1 d PD D 1 F17A F 0.0918(5) -0.2200(4) 0.1928(4) 0.0706(14) Uani 0.843(8) 1 d PD D 1 F18A F 0.0195(5) -0.2152(4) 0.0768(3) 0.0706(14) Uani 0.843(8) 1 d PD D 1 F16B F 0.049(2) -0.2412(10) 0.1070(16) 0.0706(14) Uani 0.157(8) 1 d PD D 2 F17B F -0.003(2) -0.1227(14) 0.0786(12) 0.0706(14) Uani 0.157(8) 1 d PD D 2 F18B F -0.014(2) -0.1757(18) 0.1783(16) 0.0706(14) Uani 0.157(8) 1 d PD D 2 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 Er 0.02086(18) 0.02142(18) 0.02047(18) -0.00069(10) 0.00399(12) 0.00103(10) Zn 0.0156(3) 0.0254(4) 0.0210(4) 0.0012(3) 0.0020(3) 0.0003(3) N1 0.018(3) 0.022(3) 0.026(3) 0.001(2) 0.005(2) 0.001(2) N2 0.018(2) 0.028(3) 0.026(3) -0.004(2) 0.006(2) -0.001(2) N3 0.017(2) 0.020(2) 0.023(3) 0.002(2) 0.004(2) 0.001(2) N4 0.018(2) 0.030(3) 0.025(3) 0.001(2) 0.005(2) -0.002(2) O1 0.022(2) 0.021(2) 0.039(3) -0.0028(19) 0.004(2) 0.0029(18) O2 0.028(2) 0.027(2) 0.030(3) 0.0051(19) 0.004(2) 0.000(2) O3 0.032(3) 0.030(2) 0.047(3) 0.006(2) 0.020(2) 0.004(2) O4 0.028(2) 0.027(2) 0.032(3) -0.0037(19) 0.009(2) 0.0053(19) O5 0.054(3) 0.040(3) 0.024(3) -0.002(2) 0.013(2) 0.009(2) O6 0.024(2) 0.029(2) 0.034(3) -0.010(2) 0.003(2) -0.001(2) O7 0.013(2) 0.033(2) 0.023(2) 0.0041(18) 0.0017(17) -0.0002(18) O14 0.0111(19) 0.033(2) 0.020(2) 0.0009(18) 0.0015(16) -0.0017(17) C1 0.021(3) 0.029(3) 0.025(3) 0.003(3) 0.006(3) 0.002(3) C2 0.030(3) 0.025(3) 0.036(4) 0.004(3) 0.017(3) -0.003(3) C3 0.027(3) 0.032(4) 0.035(4) -0.002(3) 0.012(3) -0.004(3) C4 0.015(3) 0.036(4) 0.038(4) -0.006(3) 0.008(3) -0.002(3) C5 0.023(3) 0.033(4) 0.042(4) -0.006(3) 0.000(3) 0.000(3) C6 0.016(3) 0.036(4) 0.028(4) 0.005(3) 0.000(3) 0.001(3) C7 0.016(3) 0.020(3) 0.025(3) -0.004(2) 0.003(2) 0.002(2) C8 0.016(3) 0.022(3) 0.022(3) -0.002(2) 0.002(2) -0.002(2) C9 0.020(3) 0.026(3) 0.031(4) -0.005(3) 0.009(3) -0.003(2) C10 0.034(4) 0.043(4) 0.033(4) 0.014(3) 0.012(3) 0.007(3) C11 0.024(3) 0.033(4) 0.030(4) 0.000(3) 0.003(3) -0.006(3) C12 0.033(4) 0.034(4) 0.045(5) -0.014(3) 0.008(3) -0.010(3) C13 0.034(4) 0.028(4) 0.056(5) -0.003(3) 0.018(4) 0.002(3) C14 0.031(4) 0.026(3) 0.033(4) 0.000(3) 0.006(3) 0.004(3) C15 0.020(3) 0.026(3) 0.023(3) -0.001(2) 0.006(2) 0.000(2) C16 0.023(3) 0.026(3) 0.019(3) -0.001(2) 0.007(2) -0.003(3) C17 0.021(3) 0.027(3) 0.021(3) 0.003(2) 0.011(2) 0.002(2) C19 0.024(3) 0.026(3) 0.018(3) 0.001(2) 0.006(3) -0.001(2) C20 0.020(3) 0.031(3) 0.019(3) 0.001(2) 0.006(3) -0.001(2) C21 0.019(3) 0.027(3) 0.025(3) -0.003(2) 0.009(2) -0.003(2) C22 0.026(3) 0.037(4) 0.037(4) -0.013(3) 0.003(3) 0.003(3) C23 0.038(4) 0.028(4) 0.055(5) -0.011(3) 0.007(4) 0.007(3) C24 0.025(3) 0.027(4) 0.053(5) 0.001(3) 0.002(3) 0.006(3) C25 0.019(3) 0.031(4) 0.038(4) 0.011(3) 0.003(3) 0.004(3) C103 0.029(3) 0.022(3) 0.038(4) 0.002(3) 0.007(3) 0.004(3) C104 0.023(3) 0.027(3) 0.034(4) 0.007(3) 0.007(3) 0.002(3) C102 0.028(3) 0.030(4) 0.027(3) 0.002(3) 0.010(3) -0.002(3) C18 0.017(3) 0.032(3) 0.017(3) 0.006(2) 0.004(2) 0.002(3) C107 0.034(4) 0.055(5) 0.048(5) -0.001(4) 0.018(4) 0.004(4) C108 0.054(5) 0.042(4) 0.072(7) -0.005(4) 0.034(5) 0.005(4) C109 0.044(4) 0.036(4) 0.032(4) 0.000(3) 0.008(3) 0.001(3) C112 0.069(6) 0.048(5) 0.035(5) -0.001(4) 0.008(4) 0.006(5) C114 0.046(5) 0.035(4) 0.044(5) -0.018(3) 0.013(4) -0.020(4) C113 0.076(7) 0.047(5) 0.036(5) -0.011(4) 0.009(4) -0.009(5) C101 0.029(4) 0.023(3) 0.052(5) -0.006(3) 0.002(3) -0.002(3) C105 0.033(4) 0.032(4) 0.050(5) 0.010(3) -0.003(3) 0.003(3) C110 0.034(4) 0.036(4) 0.046(5) -0.011(3) 0.007(3) 0.004(3) C115 0.042(5) 0.054(5) 0.046(5) -0.013(4) 0.011(4) -0.008(4) F1A 0.034(2) 0.0267(19) 0.065(2) -0.0058(16) -0.0004(16) -0.0044(16) F2A 0.034(2) 0.0267(19) 0.065(2) -0.0058(16) -0.0004(16) -0.0044(16) F3A 0.034(2) 0.0267(19) 0.065(2) -0.0058(16) -0.0004(16) -0.0044(16) F1B 0.034(2) 0.0267(19) 0.065(2) -0.0058(16) -0.0004(16) -0.0044(16) F2B 0.034(2) 0.0267(19) 0.065(2) -0.0058(16) -0.0004(16) -0.0044(16) F3B 0.034(2) 0.0267(19) 0.065(2) -0.0058(16) -0.0004(16) -0.0044(16) F4A 0.026(2) 0.0376(19) 0.058(2) 0.0030(16) -0.0104(19) -0.0015(15) F5A 0.026(2) 0.0376(19) 0.058(2) 0.0030(16) -0.0104(19) -0.0015(15) F6A 0.026(2) 0.0376(19) 0.058(2) 0.0030(16) -0.0104(19) -0.0015(15) F4B 0.026(2) 0.0376(19) 0.058(2) 0.0030(16) -0.0104(19) -0.0015(15) F5B 0.026(2) 0.0376(19) 0.058(2) 0.0030(16) -0.0104(19) -0.0015(15) F6B 0.026(2) 0.0376(19) 0.058(2) 0.0030(16) -0.0104(19) -0.0015(15) C6A 0.076(9) 0.049(6) 0.173(19) -0.032(9) 0.094(12) -0.024(6) F7A 0.054(4) 0.086(3) 0.148(9) 0.008(4) 0.065(5) -0.012(3) F8A 0.054(4) 0.086(3) 0.148(9) 0.008(4) 0.065(5) -0.012(3) F9A 0.054(4) 0.086(3) 0.148(9) 0.008(4) 0.065(5) -0.012(3) C6B 0.076(9) 0.049(6) 0.173(19) -0.032(9) 0.094(12) -0.024(6) F7B 0.054(4) 0.086(3) 0.148(9) 0.008(4) 0.065(5) -0.012(3) F8B 0.054(4) 0.086(3) 0.148(9) 0.008(4) 0.065(5) -0.012(3) F9B 0.054(4) 0.086(3) 0.148(9) 0.008(4) 0.065(5) -0.012(3) F10A 0.072(3) 0.063(2) 0.074(4) -0.017(3) 0.021(3) 0.005(3) F11A 0.072(3) 0.063(2) 0.074(4) -0.017(3) 0.021(3) 0.005(3) F12A 0.072(3) 0.063(2) 0.074(4) -0.017(3) 0.021(3) 0.005(3) F10B 0.072(3) 0.063(2) 0.074(4) -0.017(3) 0.021(3) 0.005(3) F11B 0.072(3) 0.063(2) 0.074(4) -0.017(3) 0.021(3) 0.005(3) F12B 0.072(3) 0.063(2) 0.074(4) -0.017(3) 0.021(3) 0.005(3) C11A 0.115(11) 0.069(7) 0.028(5) -0.013(5) 0.017(6) -0.023(8) F13A 0.182(10) 0.091(4) 0.057(5) 0.004(4) 0.062(6) -0.003(6) F14A 0.182(10) 0.091(4) 0.057(5) 0.004(4) 0.062(6) -0.003(6) F15A 0.182(10) 0.091(4) 0.057(5) 0.004(4) 0.062(6) -0.003(6) C11B 0.115(11) 0.069(7) 0.028(5) -0.013(5) 0.017(6) -0.023(8) F13B 0.182(10) 0.091(4) 0.057(5) 0.004(4) 0.062(6) -0.003(6) F14B 0.182(10) 0.091(4) 0.057(5) 0.004(4) 0.062(6) -0.003(6) F15B 0.182(10) 0.091(4) 0.057(5) 0.004(4) 0.062(6) -0.003(6) F16A 0.073(3) 0.055(2) 0.079(3) -0.005(2) 0.016(2) -0.025(2) F17A 0.073(3) 0.055(2) 0.079(3) -0.005(2) 0.016(2) -0.025(2) F18A 0.073(3) 0.055(2) 0.079(3) -0.005(2) 0.016(2) -0.025(2) F16B 0.073(3) 0.055(2) 0.079(3) -0.005(2) 0.016(2) -0.025(2) F17B 0.073(3) 0.055(2) 0.079(3) -0.005(2) 0.016(2) -0.025(2) F18B 0.073(3) 0.055(2) 0.079(3) -0.005(2) 0.016(2) -0.025(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Er O7 2.253(4) 3_656 ? Er O4 2.363(4) . ? Er O2 2.336(5) . ? Er O6 2.337(5) . ? Er O3 2.352(5) . ? Er O14 2.316(4) . ? Er O1 2.373(4) . ? Er O5 2.361(5) . ? Zn O14 2.046(4) . ? Zn N3 2.078(5) . ? Zn N1 2.125(5) . ? Zn N2 2.179(5) . ? Zn N4 2.210(5) . ? Zn O7 2.249(4) 3_656 ? N1 C1 1.331(8) . ? N1 C8 1.371(8) . ? N2 C15 1.346(8) . ? N2 C11 1.341(9) . ? N3 C16 1.354(8) . ? N3 C20 1.343(8) . ? N4 C25 1.351(8) . ? N4 C21 1.352(8) . ? O1 C102 1.245(8) . ? O2 C104 1.257(8) . ? O3 C107 1.232(9) . ? O4 C109 1.219(9) . ? O5 C112 1.272(10) . ? O6 C114 1.223(9) . ? O7 C18 1.313(7) . ? O7 Zn 2.249(4) 3_656 ? O7 Er 2.253(4) 3_656 ? O14 C7 1.357(7) . ? C1 C2 1.423(9) . ? C1 C10 1.496(9) . ? C2 C3 1.346(10) . ? C3 C9 1.413(10) . ? C4 C5 1.369(11) . ? C4 C9 1.391(10) . ? C5 C6 1.412(9) . ? C6 C7 1.383(9) . ? C7 C8 1.420(9) . ? C8 C9 1.440(9) . ? C11 C12 1.377(10) . ? C12 C13 1.389(11) . ? C13 C14 1.374(10) . ? C14 C15 1.388(9) . ? C15 C16 1.492(9) . ? C16 C17 1.374(9) . ? C17 C18 1.412(9) . ? C19 C20 1.374(9) . ? C19 C18 1.412(9) . ? C20 C21 1.482(9) . ? C21 C22 1.389(9) . ? C22 C23 1.385(10) . ? C23 C24 1.388(11) . ? C24 C25 1.371(10) . ? C103 C102 1.398(9) . ? C103 C104 1.393(10) . ? C104 C105 1.530(9) . ? C102 C101 1.534(9) . ? C107 C108 1.442(12) . ? C107 C6B 1.489(9) . ? C107 C6A 1.505(9) . ? C108 C109 1.392(12) . ? C109 C110 1.537(10) . ? C112 C113 1.420(13) . ? C112 C11B 1.490(9) . ? C112 C11A 1.504(9) . ? C114 C113 1.406(12) . ? C114 C115 1.491(10) . ? C101 F3B 1.323(8) . ? C101 F3A 1.324(7) . ? C101 F2A 1.350(7) . ? C101 F2B 1.343(8) . ? C101 F1A 1.337(7) . ? C101 F1B 1.343(8) . ? C105 F6A 1.322(7) . ? C105 F6B 1.343(8) . ? C105 F4A 1.320(8) . ? C105 F4B 1.311(8) . ? C105 F5B 1.362(8) . ? C105 F5A 1.388(8) . ? C110 F11A 1.323(8) . ? C110 F12A 1.306(8) . ? C110 F12B 1.315(8) . ? C110 F11B 1.340(8) . ? C110 F10A 1.359(8) . ? C110 F10B 1.312(8) . ? C115 F18B 1.326(10) . ? C115 F16B 1.327(10) . ? C115 F16A 1.328(7) . ? C115 F18A 1.318(7) . ? C115 F17A 1.363(7) . ? C115 F17B 1.363(10) . ? C6A F8A 1.338(9) . ? C6A F9A 1.362(9) . ? C6A F7A 1.350(9) . ? C6B F8B 1.326(9) . ? C6B F7B 1.337(9) . ? C6B F9B 1.349(9) . ? C11A F13A 1.337(9) . ? C11A F14A 1.345(9) . ? C11A F15A 1.337(9) . ? C11B F13B 1.319(9) . ? C11B F14B 1.329(9) . ? C11B F15B 1.330(9) . ? 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 O7 Er O4 77.05(16) 3_656 . ? O7 Er O2 138.18(17) 3_656 . ? O4 Er O2 143.45(16) . . ? O7 Er O6 119.27(17) 3_656 . ? O4 Er O6 68.96(16) . . ? O2 Er O6 81.42(17) . . ? O7 Er O3 78.18(17) 3_656 . ? O4 Er O3 73.02(17) . . ? O2 Er O3 116.48(17) . . ? O6 Er O3 131.84(17) . . ? O7 Er O14 69.74(15) 3_656 . ? O4 Er O14 106.15(16) . . ? O2 Er O14 84.40(16) . . ? O6 Er O14 73.49(16) . . ? O3 Er O14 146.98(17) . . ? O7 Er O1 76.68(16) 3_656 . ? O4 Er O1 141.13(16) . . ? O2 Er O1 71.30(16) . . ? O6 Er O1 149.83(15) . . ? O3 Er O1 73.94(16) . . ? O14 Er O1 90.89(16) . . ? O7 Er O5 145.15(18) 3_656 . ? O4 Er O5 78.35(17) . . ? O2 Er O5 72.71(18) . . ? O6 Er O5 73.05(19) . . ? O3 Er O5 71.2(2) . . ? O14 Er O5 141.71(18) . . ? O1 Er O5 109.42(17) . . ? O14 Zn N3 164.58(19) . . ? O14 Zn N1 81.25(19) . . ? N3 Zn N1 113.1(2) . . ? O14 Zn N2 109.90(19) . . ? N3 Zn N2 76.2(2) . . ? N1 Zn N2 93.07(19) . . ? O14 Zn N4 97.61(19) . . ? N3 Zn N4 74.9(2) . . ? N1 Zn N4 100.06(19) . . ? N2 Zn N4 151.0(2) . . ? O14 Zn O7 74.78(16) . 3_656 ? N3 Zn O7 91.96(18) . 3_656 ? N1 Zn O7 153.99(19) . 3_656 ? N2 Zn O7 85.83(18) . 3_656 ? N4 Zn O7 93.06(18) . 3_656 ? C1 N1 C8 119.9(5) . . ? C1 N1 Zn 130.6(4) . . ? C8 N1 Zn 109.5(4) . . ? C15 N2 C11 119.2(6) . . ? C15 N2 Zn 115.0(4) . . ? C11 N2 Zn 125.7(5) . . ? C16 N3 C20 119.0(5) . . ? C16 N3 Zn 118.0(4) . . ? C20 N3 Zn 119.8(4) . . ? C25 N4 C21 118.8(6) . . ? C25 N4 Zn 126.4(5) . . ? C21 N4 Zn 114.5(4) . . ? C102 O1 Er 135.6(4) . . ? C104 O2 Er 136.4(4) . . ? C107 O3 Er 132.2(5) . . ? C109 O4 Er 133.7(5) . . ? C112 O5 Er 132.2(5) . . ? C114 O6 Er 135.5(5) . . ? C18 O7 Zn 119.8(4) . 3_656 ? C18 O7 Er 135.4(4) . 3_656 ? Zn O7 Er 104.82(17) 3_656 3_656 ? C7 O14 Zn 112.4(4) . . ? C7 O14 Er 135.1(4) . . ? Zn O14 Er 109.60(18) . . ? N1 C1 C2 120.7(6) . . ? N1 C1 C10 119.1(6) . . ? C2 C1 C10 120.2(6) . . ? C3 C2 C1 120.7(6) . . ? C2 C3 C9 120.6(6) . . ? C5 C4 C9 119.9(6) . . ? C4 C5 C6 121.2(7) . . ? C7 C6 C5 121.1(7) . . ? O14 C7 C6 123.3(6) . . ? O14 C7 C8 118.5(5) . . ? C6 C7 C8 118.2(6) . . ? N1 C8 C9 121.8(6) . . ? N1 C8 C7 118.2(5) . . ? C9 C8 C7 120.0(6) . . ? C4 C9 C8 119.6(6) . . ? C4 C9 C3 124.1(6) . . ? C8 C9 C3 116.3(6) . . ? N2 C11 C12 121.9(7) . . ? C11 C12 C13 119.2(7) . . ? C12 C13 C14 118.8(7) . . ? C15 C14 C13 119.3(7) . . ? N2 C15 C14 121.5(6) . . ? N2 C15 C16 114.8(5) . . ? C14 C15 C16 123.7(6) . . ? N3 C16 C17 122.1(6) . . ? N3 C16 C15 114.3(5) . . ? C17 C16 C15 123.2(6) . . ? C16 C17 C18 119.4(6) . . ? C20 C19 C18 119.2(6) . . ? N3 C20 C19 122.5(6) . . ? N3 C20 C21 113.3(6) . . ? C19 C20 C21 124.0(6) . . ? N4 C21 C22 121.1(6) . . ? N4 C21 C20 114.9(5) . . ? C22 C21 C20 123.9(6) . . ? C23 C22 C21 119.5(7) . . ? C24 C23 C22 119.2(7) . . ? C25 C24 C23 118.6(6) . . ? N4 C25 C24 122.8(6) . . ? C102 C103 C104 118.9(6) . . ? O2 C104 C103 128.2(6) . . ? O2 C104 C105 113.5(6) . . ? C103 C104 C105 118.2(6) . . ? O1 C102 C103 128.4(6) . . ? O1 C102 C101 115.4(6) . . ? C103 C102 C101 116.2(6) . . ? O7 C18 C19 121.6(6) . . ? O7 C18 C17 120.9(6) . . ? C19 C18 C17 117.2(6) . . ? O3 C107 C108 127.0(7) . . ? O3 C107 C6B 118.0(9) . . ? C108 C107 C6B 114.9(9) . . ? O3 C107 C6A 113.0(9) . . ? C108 C107 C6A 118.2(9) . . ? C6B C107 C6A 14.3(14) . . ? C109 C108 C107 121.4(7) . . ? O4 C109 C108 127.1(7) . . ? O4 C109 C110 115.5(6) . . ? C108 C109 C110 117.3(7) . . ? O5 C112 C113 127.2(7) . . ? O5 C112 C11B 116.8(9) . . ? C113 C112 C11B 116.0(9) . . ? O5 C112 C11A 109.7(9) . . ? C113 C112 C11A 122.8(9) . . ? C11B C112 C11A 9.9(9) . . ? O6 C114 C113 124.5(7) . . ? O6 C114 C115 117.2(7) . . ? C113 C114 C115 117.8(7) . . ? C112 C113 C114 122.5(7) . . ? F3B C101 F3A 112.9(10) . . ? F3B C101 F2A 20.7(6) . . ? F3A C101 F2A 107.7(6) . . ? F3B C101 F2B 107.0(7) . . ? F3A C101 F2B 89.2(7) . . ? F2A C101 F2B 127.6(7) . . ? F3B C101 F1A 85.8(7) . . ? F3A C101 F1A 108.0(6) . . ? F2A C101 F1A 106.3(5) . . ? F2B C101 F1A 24.0(6) . . ? F3B C101 F1B 107.8(8) . . ? F3A C101 F1B 17.4(7) . . ? F2A C101 F1B 97.2(9) . . ? F2B C101 F1B 106.5(7) . . ? F1A C101 F1B 125.1(8) . . ? F3B C101 C102 120.1(8) . . ? F3A C101 C102 115.1(6) . . ? F2A C101 C102 108.8(6) . . ? F2B C101 C102 107.5(7) . . ? F1A C101 C102 110.5(6) . . ? F1B C101 C102 107.3(8) . . ? F6A C105 F6B 119.9(9) . . ? F6A C105 F4A 110.6(7) . . ? F6B C105 F4A 9.6(10) . . ? F6A C105 F4B 84.2(6) . . ? F6B C105 F4B 109.3(7) . . ? F4A C105 F4B 107.5(10) . . ? F6A C105 F5B 24.4(6) . . ? F6B C105 F5B 104.2(7) . . ? F4A C105 F5B 96.3(8) . . ? F4B C105 F5B 107.5(6) . . ? F6A C105 F5A 104.2(6) . . ? F6B C105 F5A 102.9(9) . . ? F4A C105 F5A 104.6(7) . . ? F4B C105 F5A 20.7(5) . . ? F5B C105 F5A 128.0(7) . . ? F6A C105 C104 114.3(6) . . ? F6B C105 C104 109.7(8) . . ? F4A C105 C104 117.9(8) . . ? F4B C105 C104 117.5(7) . . ? F5B C105 C104 107.6(6) . . ? F5A C105 C104 103.5(7) . . ? F11A C110 F12A 110.3(7) . . ? F11A C110 F12B 81.7(7) . . ? F12A C110 F12B 124.5(11) . . ? F11A C110 F11B 127.8(9) . . ? F12A C110 F11B 24.1(7) . . ? F12B C110 F11B 106.6(8) . . ? F11A C110 F10A 105.1(7) . . ? F12A C110 F10A 107.3(7) . . ? F12B C110 F10A 24.9(7) . . ? F11B C110 F10A 85.5(8) . . ? F11A C110 F10B 30.7(6) . . ? F12A C110 F10B 85.4(8) . . ? F12B C110 F10B 110.9(7) . . ? F11B C110 F10B 107.9(7) . . ? F10A C110 F10B 131.7(9) . . ? F11A C110 C109 114.5(7) . . ? F12A C110 C109 113.9(8) . . ? F12B C110 C109 108.1(8) . . ? F11B C110 C109 111.3(9) . . ? F10A C110 C109 105.0(7) . . ? F10B C110 C109 111.9(8) . . ? F18B C115 F16B 109.1(10) . . ? F18B C115 F16A 29.5(13) . . ? F16B C115 F16A 119.4(15) . . ? F18B C115 F18A 115.1(16) . . ? F16B C115 F18A 32.7(13) . . ? F16A C115 F18A 107.7(6) . . ? F18B C115 F17A 76.2(14) . . ? F16B C115 F17A 72.7(14) . . ? F16A C115 F17A 105.7(6) . . ? F18A C115 F17A 105.3(6) . . ? F18B C115 F17B 105.5(10) . . ? F16B C115 F17B 105.1(10) . . ? F16A C115 F17B 76.1(13) . . ? F18A C115 F17B 72.6(12) . . ? F17A C115 F17B 177.6(13) . . ? F18B C115 C114 124.0(14) . . ? F16B C115 C114 125.8(14) . . ? F16A C115 C114 112.5(7) . . ? F18A C115 C114 117.0(7) . . ? F17A C115 C114 107.9(6) . . ? F17B C115 C114 72.6(14) . . ? F8A C6A F9A 104.8(8) . . ? F8A C6A F7A 106.6(8) . . ? F9A C6A F7A 103.7(8) . . ? F8A C6A C107 117.7(11) . . ? F9A C6A C107 111.0(11) . . ? F7A C6A C107 111.9(13) . . ? F8B C6B F7B 107.4(9) . . ? F8B C6B F9B 107.3(9) . . ? F7B C6B F9B 106.1(9) . . ? F8B C6B C107 115.5(13) . . ? F7B C6B C107 113.9(14) . . ? F9B C6B C107 106.1(13) . . ? F13A C11A F14A 104.6(9) . . ? F13A C11A F15A 105.8(9) . . ? F14A C11A F15A 106.1(9) . . ? F13A C11A C112 116.2(12) . . ? F14A C11A C112 109.1(12) . . ? F15A C11A C112 114.2(12) . . ? F13B C11B F14B 108.6(9) . . ? F13B C11B F15B 108.4(9) . . ? F14B C11B F15B 107.7(9) . . ? F13B C11B C112 105.1(11) . . ? F14B C11B C112 113.7(10) . . ? F15B C11B C112 113.1(11) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.738 _refine_diff_density_min -1.865 _refine_diff_density_rms 0.273