# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 222 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Jianzhuang Jiang.' 'Yongzhong Bian.' 'Shuai Dong.' 'Yingning Gao.' 'Renjie Li.' _publ_contact_author_name 'Jianzhuang Jiang' _publ_contact_author_email JZJIANG@SDU.EDU.CN _publ_section_title ; Bis[1,4,8,11,15,18,22,25-octa(butyloxyl)phthalocyaninato] Rare Earth Double-Decker Complexes: Synthesis, Spectroscopy, and Molecular Structure ; #============================================================================== data_EuPc2 _database_code_depnum_ccdc_archive 'CCDC 720016' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ; 'homoleptic bis(1,4,8,11,15,18,22,25- octa(butyloxy)phthalocyaninato) europium do ; _chemical_melting_point ? _chemical_formula_moiety 'C128 H160 Eu N16 O16' _chemical_formula_sum 'C128 H160 Eu N16 O16' _chemical_formula_weight 2330.68 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c _symmetry_space_group_name_Hall '-P 2ybc' 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 18.8556(8) _cell_length_b 33.6405(14) _cell_length_c 22.3824(9) _cell_angle_alpha 90.00 _cell_angle_beta 105.039(2) _cell_angle_gamma 90.00 _cell_volume 13711.1(10) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 7849 _cell_measurement_theta_min 2.054 _cell_measurement_theta_max 17.319 _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.129 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4924 _exptl_absorpt_coefficient_mu 0.519 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7886 _exptl_absorpt_correction_T_max 0.8899 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX II CCD area-detector' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 116108 _diffrn_reflns_av_R_equivalents 0.0857 _diffrn_reflns_av_sigmaI/netI 0.1350 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.21 _diffrn_reflns_theta_max 24.00 _reflns_number_total 21336 _reflns_number_gt 8034 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2004)' _computing_cell_refinement 'SAINT-Plus (Bruker, 2001)' _computing_data_reduction SAINT-Plus _computing_structure_solution 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP (Sheldrick, 1998)' _computing_publication_material XP _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^)+(0.1866P)^2^+8.6010P] 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 none _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 21336 _refine_ls_number_parameters 1450 _refine_ls_number_restraints 163 _refine_ls_R_factor_all 0.2384 _refine_ls_R_factor_gt 0.0969 _refine_ls_wR_factor_ref 0.3568 _refine_ls_wR_factor_gt 0.2473 _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_restrained_S_all 20.603 _refine_ls_shift/su_max 0.486 _refine_ls_shift/su_mean 0.013 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Eu1 Eu 0.7952(7) 0.7548(3) 0.3454(5) 0.085(7) Uani 1 1 d . . . O1 O 0.682(19) 0.587(6) 0.432(12) 0.14(8) Uani 1 1 d . . . O2 O 0.981(19) 0.615(7) 0.511(13) 0.16(9) Uani 1 1 d . . . O3 O 1.113(11) 0.689(8) 0.502(12) 0.14(7) Uani 1 1 d . . . O4 O 1.068(13) 0.854(9) 0.513(12) 0.17(9) Uani 1 1 d D . . O5 O 0.925(16) 0.923(6) 0.466(10) 0.14(8) Uani 1 1 d . . . O6 O 0.622(17) 0.901(7) 0.437(12) 0.16(9) Uani 1 1 d . . . O7 O 0.488(12) 0.821(8) 0.384(12) 0.15(8) Uani 1 1 d . . . O8 O 0.538(14) 0.659(9) 0.423(13) 0.18(9) Uani 1 1 d . . . O9 O 0.472(18) 0.782(10) 0.164(13) 0.16(9) Uani 1 1 d . . . O10 O 0.645(16) 0.918(7) 0.221(12) 0.15(8) Uani 1 1 d . . . O11 O 0.840(18) 0.925(7) 0.229(12) 0.17(9) Uani 1 1 d . . . O12 O 1.089(14) 0.831(8) 0.295(12) 0.14(8) Uani 1 1 d . . . O13 O 1.098(15) 0.725(9) 0.270(13) 0.19(11) Uani 1 1 d . . . O14 O 0.931(13) 0.591(6) 0.276(10) 0.14(7) Uani 1 1 d . . . O15 O 0.732(19) 0.581(7) 0.225(12) 0.17(10) Uani 1 1 d D . . O16 O 0.486(15) 0.677(8) 0.195(10) 0.15(8) Uani 1 1 d . . . N1 N 0.858(14) 0.802(6) 0.291(8) 0.09(6) Uani 1 1 d . . . N3 N 0.723(16) 0.707(6) 0.270(9) 0.09(6) Uani 1 1 d . . . N4 N 0.704(13) 0.791(7) 0.266(8) 0.09(6) Uani 1 1 d . . . N5 N 0.878(12) 0.718(6) 0.296(8) 0.09(6) Uani 1 1 d . . . N6 N 0.908(12) 0.761(7) 0.429(9) 0.09(6) Uani 1 1 d . . . N7 N 0.811(14) 0.696(6) 0.414(8) 0.09(6) Uani 1 1 d . . . N8 N 0.690(12) 0.750(6) 0.393(8) 0.09(6) Uani 1 1 d . . . N9 N 0.789(14) 0.815(6) 0.408(8) 0.08(5) Uani 1 1 d . . . N100 N 0.973(13) 0.767(8) 0.296(9) 0.10(6) Uani 1 1 d . . . N101 N 0.81(2) 0.654(7) 0.273(10) 0.11(7) Uani 1 1 d . . . N102 N 0.608(13) 0.741(8) 0.235(9) 0.10(6) Uani 1 1 d . . . N103 N 0.76(2) 0.853(6) 0.260(9) 0.10(7) Uani 1 1 d . . . N104 N 0.658(16) 0.818(9) 0.399(9) 0.11(7) Uani 1 1 d . . . N105 N 0.682(17) 0.677(8) 0.406(9) 0.11(7) Uani 1 1 d . . . N106 N 0.942(15) 0.693(8) 0.451(9) 0.10(6) Uani 1 1 d . . . N107 N 0.915(19) 0.834(7) 0.444(10) 0.11(7) Uani 1 1 d . . . C1 C 0.83(2) 0.839(8) 0.274(10) 0.09(8) Uani 1 1 d . . . C4 C 0.73(2) 0.833(8) 0.410(11) 0.10(8) Uani 1 1 d . . . C8 C 0.75(2) 0.669(8) 0.416(11) 0.10(9) Uani 1 1 d . . . C10 C 0.633(19) 0.778(10) 0.239(12) 0.10(8) Uani 1 1 d . . . C14 C 0.944(19) 0.796(10) 0.449(12) 0.09(8) Uani 1 1 d . . . C15 C 0.656(17) 0.716(11) 0.399(10) 0.10(8) Uani 1 1 d . . . C18 C 0.945(15) 0.730(9) 0.294(10) 0.09(7) Uani 1 1 d . . . C20 C 0.571(17) 0.764(9) 0.393(12) 0.10(8) Uani 1 1 d U . . C21 C 0.87(2) 0.677(9) 0.285(11) 0.11(10) Uani 1 1 d . . . C24 C 0.65(2) 0.708(10) 0.247(12) 0.10(8) Uani 1 1 d . . . C26 C 0.71(2) 0.830(9) 0.255(12) 0.09(8) Uani 1 1 d . . . C29 C 0.63(2) 0.845(10) 0.226(13) 0.11(9) Uani 1 1 d . . . C30 C 1.03(2) 0.747(10) 0.476(13) 0.10(8) Uani 1 1 d . . . C32 C 0.74(2) 0.669(9) 0.262(11) 0.10(8) Uani 1 1 d . . . C34 C 0.62(2) 0.669(9) 0.228(11) 0.10(8) Uani 1 1 d . . . C36 C 0.88(2) 0.678(7) 0.440(11) 0.08(7) Uani 1 1 d . . . C37 C 0.68(2) 0.643(10) 0.235(11) 0.11(9) Uani 1 1 d . . . C41 C 0.69(3) 0.905(9) 0.444(14) 0.12(10) Uani 1 1 d . . . C42 C 0.82(2) 0.880(8) 0.439(11) 0.11(10) Uani 1 1 d . . . C43 C 0.96(2) 0.839(10) 0.281(11) 0.11(9) Uani 1 1 d . . . C44 C 0.53(2) 0.699(12) 0.412(14) 0.13(10) Uani 1 1 d . . . C45 C 1.03(3) 0.891(12) 0.257(18) 0.16(14) Uani 1 1 d . . . H45A H 1.0746 0.9029 0.2569 0.188 Uiso 1 1 calc R . . C46 C 0.79(2) 0.631(8) 0.437(12) 0.10(9) Uani 1 1 d . . . C49 C 0.930(18) 0.799(10) 0.292(11) 0.10(8) Uani 1 1 d . . . C51 C 0.86(2) 0.638(8) 0.456(12) 0.11(10) Uani 1 1 d . . . C52 C 1.08(3) 0.813(12) 0.512(16) 0.12(10) Uani 1 1 d . . . C54 C 0.89(2) 0.864(9) 0.265(13) 0.11(9) Uani 1 1 d . . . C55 C 0.51(3) 0.814(16) 0.176(17) 0.13(12) Uani 1 1 d . . . C56 C 1.03(3) 0.852(11) 0.278(14) 0.13(11) Uani 1 1 d . . . C60 C 0.51(2) 0.781(12) 0.393(15) 0.13(10) Uani 1 1 d U . . C62 C 0.80(3) 0.567(11) 0.48(2) 0.16(15) Uani 1 1 d . . . H62A H 0.7760 0.5423 0.4839 0.193 Uiso 1 1 calc R . . C63 C 0.947(17) 0.663(9) 0.284(11) 0.10(8) Uani 1 1 d . . . C64 C 0.55(2) 0.615(14) 0.183(16) 0.15(13) Uani 1 1 d . . . H64A H 0.5005 0.6044 0.1664 0.185 Uiso 1 1 calc R . . C65 C 0.80(3) 0.947(10) 0.470(17) 0.15(14) Uani 1 1 d . . . H65A H 0.8221 0.9732 0.4781 0.184 Uiso 1 1 calc R . . C66 C 0.49(2) 0.851(16) 0.158(17) 0.15(13) Uani 1 1 d . . . H66A H 0.4397 0.8544 0.1356 0.181 Uiso 1 1 calc R . . C68 C 0.74(2) 0.874(9) 0.429(12) 0.12(9) Uani 1 1 d . . . C69 C 0.58(3) 0.812(10) 0.211(15) 0.11(9) Uani 1 1 d . . . C70 C 1.02(2) 0.789(10) 0.478(14) 0.12(9) Uani 1 1 d . . . C71 C 0.55(3) 0.655(10) 0.201(16) 0.12(11) Uani 1 1 d . . . C73 C 0.60(3) 0.884(11) 0.208(15) 0.13(11) Uani 1 1 d . . . C74 C 0.87(3) 0.573(10) 0.501(16) 0.16(14) Uani 1 1 d . . . H74A H 0.8987 0.5529 0.5262 0.192 Uiso 1 1 calc R . . C75 C 1.04(2) 0.621(12) 0.265(18) 0.17(15) Uani 1 1 d . . . H75A H 1.0580 0.5959 0.2592 0.201 Uiso 1 1 calc R . . C77 C 0.49(2) 0.834(13) 0.33(2) 0.19(16) Uani 1 1 d D . . H77A H 0.4753 0.8138 0.2979 0.227 Uiso 1 1 calc R . . H77B H 0.5450 0.8385 0.3305 0.227 Uiso 1 1 calc R . . C78 C 0.91(3) 0.608(10) 0.489(17) 0.14(12) Uani 1 1 d . . . C79 C 0.97(2) 0.625(10) 0.276(13) 0.12(9) Uani 1 1 d . . . C80 C 0.97(3) 0.912(11) 0.239(17) 0.15(13) Uani 1 1 d . . . H80A H 0.9700 0.9372 0.2213 0.178 Uiso 1 1 calc R . . C81 C 0.61(3) 0.592(12) 0.19(2) 0.16(15) Uani 1 1 d . . . H81A H 0.6021 0.5660 0.1727 0.197 Uiso 1 1 calc R . . C82 C 0.990(19) 0.695(10) 0.286(12) 0.11(9) Uani 1 1 d . . . C83 C 0.46(2) 0.721(15) 0.412(16) 0.16(13) Uani 1 1 d . . . H83A H 0.4228 0.7066 0.4221 0.186 Uiso 1 1 calc R . . C84 C 0.45(2) 0.759(12) 0.400(19) 0.15(13) Uani 1 1 d . . . H84A H 0.4041 0.7705 0.3963 0.179 Uiso 1 1 calc R . . C87 C 1.08(2) 0.656(14) 0.263(17) 0.16(13) Uani 1 1 d . . . H87A H 1.1288 0.6531 0.2538 0.194 Uiso 1 1 calc R . . C88 C 1.10(2) 0.730(14) 0.502(16) 0.13(10) Uani 1 1 d . . . C89 C 0.75(2) 0.596(10) 0.448(15) 0.12(10) Uani 1 1 d . . . C92 C 0.73(3) 0.940(11) 0.47(2) 0.18(17) Uani 1 1 d . . . H92A H 0.7095 0.9597 0.4833 0.211 Uiso 1 1 calc R . . C93 C 0.96(2) 0.732(10) 0.450(12) 0.09(8) Uani 1 1 d . . . C94 C 0.84(2) 0.842(8) 0.428(12) 0.09(8) Uani 1 1 d . . . C95 C 0.85(3) 0.916(10) 0.460(15) 0.14(11) Uani 1 1 d . . . C96 C 0.679(19) 0.927(9) 0.284(17) 0.15(12) Uani 1 1 d . . . H96A H 0.7321 0.9258 0.2923 0.184 Uiso 1 1 calc R . . H96B H 0.6639 0.9073 0.3105 0.184 Uiso 1 1 calc R . . C97 C 0.65(2) 0.589(9) 0.37(2) 0.16(13) Uani 1 1 d D . . H97A H 0.6897 0.5921 0.3481 0.193 Uiso 1 1 calc R . . H97B H 0.6195 0.6121 0.3596 0.193 Uiso 1 1 calc R . . C98 C 0.47(2) 0.691(9) 0.251(16) 0.15(11) Uani 1 1 d . . . H98A H 0.4777 0.7196 0.2533 0.179 Uiso 1 1 calc R . . H98B H 0.5058 0.6790 0.2863 0.179 Uiso 1 1 calc R . . C99 C 1.15(2) 0.755(17) 0.53(2) 0.17(16) Uani 1 1 d . . . H99A H 1.2004 0.7447 0.5524 0.205 Uiso 1 1 calc R . . C100 C 0.641(16) 0.780(10) 0.392(10) 0.09(8) Uani 1 1 d . . . C101 C 0.53(3) 0.884(15) 0.172(19) 0.15(14) Uani 1 1 d . . . H10I H 0.5095 0.9087 0.1567 0.185 Uiso 1 1 calc R . . C102 C 0.908(19) 0.582(9) 0.330(16) 0.15(12) Uani 1 1 d . . . H10J H 0.8557 0.5881 0.3225 0.183 Uiso 1 1 calc R . . H10K H 0.9339 0.5995 0.3635 0.183 Uiso 1 1 calc R . . C103 C 1.11(2) 0.817(12) 0.358(19) 0.18(15) Uani 1 1 d D . . H10L H 1.1002 0.7886 0.3585 0.214 Uiso 1 1 calc R . . H10M H 1.0818 0.8303 0.3818 0.214 Uiso 1 1 calc R . . C104 C 1.14(3) 0.796(15) 0.54(2) 0.18(18) Uani 1 1 d . . . H10N H 1.1783 0.8114 0.5622 0.213 Uiso 1 1 calc R . . C105 C 0.579(18) 0.723(10) 0.398(12) 0.12(9) Uani 1 1 d . . . C106 C 0.95(2) 0.917(8) 0.417(17) 0.17(13) Uani 1 1 d D . . H10O H 0.9149 0.9125 0.3797 0.199 Uiso 1 1 calc R . . H10P H 0.9847 0.8931 0.4241 0.199 Uiso 1 1 calc R . . C107 C 1.10(2) 0.671(11) 0.45(2) 0.17(14) Uani 1 1 d D . . H10Q H 1.0940 0.6910 0.4140 0.208 Uiso 1 1 calc R . . H10R H 1.0580 0.6549 0.4389 0.208 Uiso 1 1 calc R . . C108 C 0.45(5) 0.73(3) 0.06(4) 0.4(7) Uani 1 1 d . . . H10A H 0.4911 0.7227 0.0904 0.459 Uiso 1 1 calc R . . H10B H 0.4558 0.7447 0.0270 0.459 Uiso 1 1 calc R . . C109 C 0.45(3) 0.873(14) 0.31(2) 0.3(2) Uani 1 1 d D . . H10T H 0.4739 0.8940 0.3352 0.304 Uiso 1 1 calc R . . H10U H 0.4565 0.8794 0.2665 0.304 Uiso 1 1 calc R . . C110 C 0.65(3) 0.968(12) 0.30(2) 0.2(3) Uani 1 1 d . . . H11A H 0.6839 0.9747 0.3388 0.291 Uiso 1 1 calc R . . H11R H 0.6706 0.9856 0.2694 0.291 Uiso 1 1 calc R . . C111 C 0.92(3) 0.541(16) 0.35(2) 0.3(2) Uani 1 1 d . . . H11B H 0.8833 0.5249 0.3218 0.304 Uiso 1 1 calc R . . H11C H 0.9126 0.5384 0.3903 0.304 Uiso 1 1 calc R . . C112 C 1.00(2) 0.952(12) 0.41(2) 0.2(2) Uani 1 1 d D . . H11D H 1.0239 0.9457 0.3741 0.292 Uiso 1 1 calc R . . H11E H 1.0386 0.9569 0.4443 0.292 Uiso 1 1 calc R . . C113 C 0.39(3) 0.68(2) 0.25(3) 0.3(3) Uani 1 1 d . . . H11F H 0.3832 0.6924 0.2836 0.349 Uiso 1 1 calc R . . H11G H 0.3639 0.6921 0.2118 0.349 Uiso 1 1 calc R . . C114 C 1.16(3) 0.726(18) 0.25(4) 0.3(5) Uani 1 1 d . . . H11H H 1.1598 0.7047 0.2158 0.413 Uiso 1 1 calc R . . H11I H 1.2066 0.7208 0.2800 0.413 Uiso 1 1 calc R . . C115 C 0.39(5) 0.74(2) 0.08(4) 0.3(4) Uani 1 1 d . . . H11J H 0.3892 0.7243 0.1147 0.329 Uiso 1 1 calc R . . H11Q H 0.3488 0.7413 0.0497 0.329 Uiso 1 1 calc R . . C117 C 0.63(6) 0.515(12) 0.38(3) 0.6(9) Uani 1 1 d D . . H11K H 0.6882 0.5160 0.3906 0.701 Uiso 1 1 calc R . . H11L H 0.6167 0.5130 0.4137 0.701 Uiso 1 1 calc R . . C118 C 0.79(4) 0.969(14) 0.17(3) 0.4(5) Uani 1 1 d D . . H11M H 0.7609 0.9645 0.2058 0.480 Uiso 1 1 calc R . . H11N H 0.8259 0.9877 0.1901 0.480 Uiso 1 1 calc R . . C119 C 1.17(4) 0.766(18) 0.22(4) 0.4(6) Uani 1 1 d . . . H11O H 1.1300 0.7694 0.1789 0.431 Uiso 1 1 calc R . . H11P H 1.1644 0.7876 0.2450 0.431 Uiso 1 1 calc R . . C122 C 1.10(3) 0.608(15) 0.58(3) 0.3(4) Uani 1 1 d D . . H12A H 1.1020 0.6270 0.6145 0.397 Uiso 1 1 calc R . . H12B H 1.1145 0.6198 0.5486 0.397 Uiso 1 1 calc R . . C123 C 1.16(3) 0.644(16) 0.44(3) 0.3(4) Uani 1 1 d D . . H12C H 1.1555 0.6375 0.3939 0.390 Uiso 1 1 calc R . . H12D H 1.1630 0.6193 0.4598 0.390 Uiso 1 1 calc R . . C124 C 0.53(3) 0.599(17) 0.48(4) 0.3(4) Uani 1 1 d D . . H12E H 0.5739 0.5997 0.5169 0.400 Uiso 1 1 calc R . . H12F H 0.5401 0.5853 0.4486 0.400 Uiso 1 1 calc R . . C125 C 0.37(6) 0.64(3) 0.25(4) 0.5(8) Uani 1 1 d . . . H12G H 0.4147 0.6269 0.2682 0.556 Uiso 1 1 calc R . . H12J H 0.3603 0.6340 0.2047 0.556 Uiso 1 1 calc R . . C129 C 0.58(4) 0.98(2) 0.30(3) 0.4(5) Uani 1 1 d . . . H12H H 0.5506 0.9750 0.2539 0.441 Uiso 1 1 calc R . . H12I H 0.5628 0.9621 0.3228 0.441 Uiso 1 1 calc R . . C130 C 0.57(4) 1.019(18) 0.31(3) 0.4(6) Uani 1 1 d . . . H13A H 0.5159 1.0230 0.3070 0.609 Uiso 1 1 calc R . . H13B H 0.5840 1.0374 0.2849 0.609 Uiso 1 1 calc R . . H13C H 0.5939 1.0243 0.3537 0.609 Uiso 1 1 calc R . . C131 C 1.06(2) 0.693(12) 0.274(16) 0.13(11) Uani 1 1 d . . . C133 C 0.61(4) 0.479(16) 0.34(4) 0.4(6) Uani 1 1 d D . . H13D H 0.6307 0.4556 0.3618 0.666 Uiso 1 1 calc R . . H13E H 0.6318 0.4802 0.3026 0.666 Uiso 1 1 calc R . . H13F H 0.5596 0.4776 0.3248 0.666 Uiso 1 1 calc R . . C134 C 0.53(3) 0.893(16) 0.50(4) 0.4(7) Uani 1 1 d D . . H13J H 0.5273 0.8792 0.5350 0.530 Uiso 1 1 calc R . . H13K H 0.4867 0.8813 0.4644 0.530 Uiso 1 1 calc R . . C135 C 0.43(3) 0.94(2) 0.50(4) 0.4(6) Uani 1 1 d D . . H13G H 0.4196 0.9713 0.5007 0.629 Uiso 1 1 calc R . . H13H H 0.4224 0.9333 0.5417 0.629 Uiso 1 1 calc R . . H13I H 0.3986 0.9298 0.4694 0.629 Uiso 1 1 calc R . . C136 C 0.60(3) 0.89(2) 0.48(4) 0.4(6) Uani 1 1 d D . . H13L H 0.6354 0.8934 0.5178 0.468 Uiso 1 1 calc R . . H13Q H 0.6018 0.8579 0.4760 0.468 Uiso 1 1 calc R . . C137 C 0.90(2) 0.901(10) 0.243(16) 0.13(10) Uani 1 1 d . . . C138 C 0.82(6) 0.93(3) 0.16(4) 0.9(3) Uani 1 1 d DU . . H13M H 0.7844 0.9101 0.1377 1.095 Uiso 1 1 calc R . . H13N H 0.8613 0.9321 0.1421 1.095 Uiso 1 1 calc R . . C139 C 1.24(8) 0.77(3) 0.20(5) 0.4(7) Uani 1 1 d . . . H13O H 1.2804 0.7641 0.2420 0.539 Uiso 1 1 calc R . . H13P H 1.2466 0.7453 0.1768 0.539 Uiso 1 1 calc R . . C140 C 1.00(6) 0.520(18) 0.35(6) 0.4(7) Uani 1 1 d . . . H14A H 0.9957 0.4911 0.3522 0.516 Uiso 1 1 calc R . . H14B H 1.0192 0.5286 0.3188 0.516 Uiso 1 1 calc R . . C141 C 1.04(5) 0.54(3) 0.41(4) 0.4(7) Uani 1 1 d . . . H14C H 1.0924 0.5270 0.4214 0.617 Uiso 1 1 calc R . . H14D H 1.0216 0.5258 0.4457 0.617 Uiso 1 1 calc R . . H14E H 1.0406 0.5641 0.4132 0.617 Uiso 1 1 calc R . . C142 C 1.19(3) 0.824(18) 0.39(3) 0.4(4) Uani 1 1 d D . . H14F H 1.2218 0.8132 0.3625 0.425 Uiso 1 1 calc R . . H14G H 1.2064 0.8095 0.4279 0.425 Uiso 1 1 calc R . . C143 C 1.21(5) 0.868(18) 0.40(4) 0.7(14) Uani 1 1 d D . . H14H H 1.1703 0.8808 0.4153 0.824 Uiso 1 1 calc R . . H14I H 1.2103 0.8814 0.3617 0.824 Uiso 1 1 calc R . . C144 C 1.24(2) 0.663(17) 0.46(4) 0.4(5) Uani 1 1 d D . . H14J H 1.2392 0.6812 0.4946 0.491 Uiso 1 1 calc R . . H14K H 1.2503 0.6789 0.4275 0.491 Uiso 1 1 calc R . . C145 C 1.01(2) 0.60(3) 0.56(2) 0.5(9) Uani 1 1 d D . . H14N H 1.0115 0.5688 0.5461 0.596 Uiso 1 1 calc R . . H14U H 0.9904 0.6009 0.5889 0.596 Uiso 1 1 calc R . . C146 C 1.14(3) 0.570(16) 0.61(4) 0.5(8) Uani 1 1 d D . . H14L H 1.1091 0.5507 0.6187 0.641 Uiso 1 1 calc R . . H14M H 1.1579 0.5578 0.5724 0.641 Uiso 1 1 calc R . . C147 C 0.61(3) 0.553(14) 0.34(2) 0.3(4) Uani 1 1 d D . . H14O H 0.6067 0.5503 0.3000 0.382 Uiso 1 1 calc R . . H14P H 0.5564 0.5574 0.3448 0.382 Uiso 1 1 calc R . . C148 C 0.80(3) 0.543(19) 0.16(3) 0.4(5) Uani 1 1 d D . . H14Q H 0.8416 0.5392 0.1983 0.463 Uiso 1 1 calc R . . H14R H 0.8209 0.5484 0.1272 0.463 Uiso 1 1 calc R . . C149 C 0.75(5) 0.51(2) 0.15(4) 1.5(3) Uani 1 1 d DU . . H14S H 0.7199 0.5073 0.1094 1.801 Uiso 1 1 calc R . . H14T H 0.7268 0.5029 0.1806 1.801 Uiso 1 1 calc R . . C150 C 0.68(3) 0.606(10) 0.216(16) 0.12(11) Uani 1 1 d . . . C151 C 0.32(5) 0.62(3) 0.27(5) 0.5(8) Uani 1 1 d . . . H15A H 0.3153 0.5944 0.2546 0.739 Uiso 1 1 calc R . . H15B H 0.2704 0.6340 0.2501 0.739 Uiso 1 1 calc R . . H15C H 0.3280 0.6228 0.3119 0.739 Uiso 1 1 calc R . . C152 C 0.41(4) 0.78(2) 0.11(4) 0.3(3) Uani 1 1 d . . . H15D H 0.3644 0.7921 0.1162 0.343 Uiso 1 1 calc R . . H15E H 0.4191 0.7994 0.0749 0.343 Uiso 1 1 calc R . . C153 C 1.14(5) 0.92(3) 0.59(9) 1.2(6) Uani 1 1 d DU . . H15F H 1.1136 0.9432 0.5698 1.422 Uiso 1 1 calc R . . H15G H 1.1314 0.9221 0.6345 1.422 Uiso 1 1 calc R . . C154 C 0.80(9) 0.469(19) 0.15(5) 2.1(2) Uani 1 1 d DU . . H15H H 0.7752 0.4456 0.1423 3.143 Uiso 1 1 calc R . . H15I H 0.8367 0.4666 0.1932 3.143 Uiso 1 1 calc R . . H15J H 0.8335 0.4725 0.1230 3.143 Uiso 1 1 calc R . . C155 C 0.47(4) 0.58(2) 0.50(4) 0.5(8) Uani 1 1 d D . . H15K H 0.4412 0.5960 0.5241 0.651 Uiso 1 1 calc R . . H15L H 0.4323 0.5659 0.4688 0.651 Uiso 1 1 calc R . . C157 C 1.26(6) 0.80(3) 0.17(5) 0.5(7) Uani 1 1 d . . . H15M H 1.3053 0.8030 0.1680 0.718 Uiso 1 1 calc R . . H15N H 1.2533 0.8260 0.2005 0.718 Uiso 1 1 calc R . . H15O H 1.2213 0.8068 0.1352 0.718 Uiso 1 1 calc R . . C158 C 0.98(5) 1.015(18) 0.35(4) 0.5(8) Uani 1 1 d D . . H15P H 0.9512 1.0382 0.3348 0.780 Uiso 1 1 calc R . . H15Q H 0.9829 1.0007 0.3093 0.780 Uiso 1 1 calc R . . H15R H 1.0314 1.0240 0.3659 0.780 Uiso 1 1 calc R . . C159 C 1.11(3) 0.882(18) 0.56(3) 0.4(6) Uani 1 1 d D . . H15S H 1.1552 0.8678 0.5715 0.526 Uiso 1 1 calc R . . H15T H 1.0863 0.8732 0.5941 0.526 Uiso 1 1 calc R . . C160 C 1.22(4) 0.93(2) 0.60(4) 0.5(8) Uani 1 1 d D . . H16A H 1.2463 0.9337 0.6406 0.649 Uiso 1 1 calc R . . H16Z H 1.2414 0.8998 0.5917 0.649 Uiso 1 1 calc R . . C161 C 0.51(4) 0.641(18) 0.46(4) 0.4(5) Uani 1 1 d D . . H16B H 0.4529 0.6414 0.4465 0.461 Uiso 1 1 calc R . . H16C H 0.5154 0.6577 0.5012 0.461 Uiso 1 1 calc R . . C162 C 0.74(7) 1.03(2) 0.12(5) 0.7(11) Uani 1 1 d D . . H16D H 0.7381 1.0427 0.0809 1.094 Uiso 1 1 calc R . . H16E H 0.7864 1.0391 0.1492 1.094 Uiso 1 1 calc R . . H16F H 0.7008 1.0425 0.1358 1.094 Uiso 1 1 calc R . . C164 C 0.95(3) 0.990(13) 0.39(4) 0.4(6) Uani 1 1 d D . . H16G H 0.9037 0.9821 0.3695 0.479 Uiso 1 1 calc R . . H16H H 0.9544 1.0045 0.4263 0.479 Uiso 1 1 calc R . . C165 C 0.37(3) 0.87(2) 0.31(5) 0.5(8) Uani 1 1 d D . . H16I H 0.3678 0.8634 0.3460 0.588 Uiso 1 1 calc R . . H16J H 0.3502 0.8495 0.2768 0.588 Uiso 1 1 calc R . . C166 C 0.33(5) 0.91(3) 0.28(5) 0.7(14) Uani 1 1 d D . . H16K H 0.2818 0.9079 0.2860 1.038 Uiso 1 1 calc R . . H16L H 0.3338 0.9163 0.2430 1.038 Uiso 1 1 calc R . . H16M H 0.3554 0.9312 0.3117 1.038 Uiso 1 1 calc R . . C168 C 0.50(9) 0.54(7) 0.55(12) 2(3) Uani 1 1 d DU . . H16N H 0.4652 0.5309 0.5645 3.012 Uiso 1 1 calc R . . H16O H 0.5377 0.5559 0.5846 3.012 Uiso 1 1 calc R . . H16P H 0.5268 0.5257 0.5297 3.012 Uiso 1 1 calc R . . C169 C 1.21(9) 0.58(4) 0.66(8) 1.3(10) Uani 1 1 d DU . . H16Q H 1.2327 0.5564 0.6753 1.934 Uiso 1 1 calc R . . H16R H 1.1887 0.5924 0.6921 1.934 Uiso 1 1 calc R . . H16S H 1.2379 0.5983 0.6461 1.934 Uiso 1 1 calc R . . C170 C 1.30(4) 0.63(3) 0.48(7) 1.0(5) Uani 1 1 d DU . . H17A H 1.3460 0.6437 0.4960 1.566 Uiso 1 1 calc R . . H17B H 1.2988 0.6137 0.4482 1.566 Uiso 1 1 calc R . . H17C H 1.2885 0.6164 0.5154 1.566 Uiso 1 1 calc R . . C171 C 1.28(5) 0.87(4) 0.45(6) 1.0(11) Uani 1 1 d DU . . H17D H 1.2993 0.8996 0.4507 1.464 Uiso 1 1 calc R . . H17E H 1.3191 0.8560 0.4362 1.464 Uiso 1 1 calc R . . H17F H 1.2787 0.8639 0.4880 1.464 Uiso 1 1 calc R . . C172 C 0.73(5) 0.99(2) 0.12(4) 1.2(9) Uani 1 1 d DU . . H17G H 0.6842 0.9778 0.1148 1.476 Uiso 1 1 calc R . . H17H H 0.7466 0.9766 0.0799 1.476 Uiso 1 1 calc R . . C174 C 0.41(6) 0.69(3) 0.03(3) 0.5(9) Uani 1 1 d . . . H17I H 0.4418 0.6761 0.0138 0.763 Uiso 1 1 calc R . . H17J H 0.3650 0.6968 0.0028 0.763 Uiso 1 1 calc R . . H17K H 0.3995 0.6751 0.0656 0.763 Uiso 1 1 calc R . . C175 C 0.76(3) 0.58(2) 0.17(2) 0.5(8) Uani 1 1 d D . . H17L H 0.7877 0.6021 0.1724 0.604 Uiso 1 1 calc R . . H17O H 0.7153 0.5810 0.1373 0.604 Uiso 1 1 calc R . . C176 C 0.51(3) 0.937(15) 0.50(3) 0.5(10) Uani 1 1 d D . . H17M H 0.5206 0.9514 0.4693 0.611 Uiso 1 1 calc R . . H17N H 0.5422 0.9467 0.5415 0.611 Uiso 1 1 calc R . . C200 C 1.24(12) 0.96(6) 0.55(11) 1.7(18) Uani 1 1 d DU . . H20A H 1.2873 0.9648 0.5685 2.497 Uiso 1 1 calc R . . H20B H 1.2044 0.9772 0.5493 2.497 Uiso 1 1 calc R . . H20C H 1.2322 0.9428 0.5140 2.497 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Eu1 0.132(13) 0.077(10) 0.052(8) -0.002(6) 0.037(7) -0.002(7) O1 0.2(3) 0.10(15) 0.11(19) 0.00(13) 0.06(19) -0.05(16) O2 0.2(3) 0.15(19) 0.1(2) 0.05(15) 0.0(2) 0.00(18) O3 0.15(18) 0.13(19) 0.1(2) 0.00(15) 0.01(14) 0.01(14) O4 0.2(2) 0.1(2) 0.2(2) -0.03(17) 0.03(17) -0.05(18) O5 0.2(2) 0.11(15) 0.12(18) -0.03(12) 0.07(18) -0.04(15) O6 0.2(2) 0.14(18) 0.2(3) -0.04(16) 0.1(2) 0.00(17) O7 0.2(2) 0.1(2) 0.13(19) 0.01(15) 0.08(16) 0.04(15) O8 0.2(2) 0.1(2) 0.2(3) 0.01(18) 0.1(2) -0.04(18) O9 0.2(3) 0.1(2) 0.1(2) 0.01(19) 0.01(19) 0.01(19) O10 0.2(3) 0.08(14) 0.1(2) 0.03(14) 0.05(19) 0.02(15) O11 0.2(3) 0.11(17) 0.2(2) 0.04(16) 0.1(2) -0.03(18) O12 0.14(19) 0.2(2) 0.1(2) 0.01(16) 0.07(17) -0.01(15) O13 0.2(3) 0.2(2) 0.3(3) 0.0(2) 0.2(2) 0.0(2) O14 0.2(2) 0.10(15) 0.14(18) -0.01(13) 0.09(17) 0.02(15) O15 0.2(3) 0.10(16) 0.2(2) -0.04(15) 0.1(2) -0.02(18) O16 0.2(2) 0.2(2) 0.11(18) -0.02(15) 0.05(16) -0.03(17) N1 0.2(2) 0.07(14) 0.06(12) 0.00(9) 0.05(12) -0.01(13) N3 0.1(2) 0.08(17) 0.09(15) 0.00(11) 0.05(15) -0.01(14) N4 0.13(19) 0.09(17) 0.05(12) 0.00(10) 0.03(12) 0.01(14) N5 0.13(19) 0.09(16) 0.07(13) 0.01(10) 0.04(12) 0.00(13) N6 0.12(18) 0.08(14) 0.06(12) -0.01(11) 0.03(12) -0.02(15) N7 0.13(18) 0.09(15) 0.05(12) 0.00(10) 0.03(12) -0.01(15) N8 0.14(17) 0.08(15) 0.06(12) 0.00(10) 0.05(12) -0.02(13) N9 0.12(18) 0.07(13) 0.05(11) -0.01(9) 0.03(12) 0.01(14) N100 0.1(2) 0.10(18) 0.09(15) 0.00(13) 0.05(14) -0.01(17) N101 0.2(3) 0.07(16) 0.09(16) -0.02(12) 0.04(16) -0.01(18) N102 0.1(2) 0.09(17) 0.07(14) -0.01(12) 0.03(13) -0.02(16) N103 0.2(2) 0.07(16) 0.08(15) 0.01(11) 0.05(16) 0.01(18) N104 0.1(2) 0.1(2) 0.07(14) -0.01(12) 0.05(14) 0.01(17) N105 0.1(2) 0.1(2) 0.08(15) 0.00(12) 0.04(15) -0.02(17) N106 0.1(2) 0.09(19) 0.08(15) 0.01(12) 0.04(14) 0.00(15) N107 0.2(3) 0.07(16) 0.08(15) -0.02(11) 0.05(17) 0.00(17) C1 0.2(3) 0.1(2) 0.06(15) 0.00(12) 0.04(17) 0.0(2) C4 0.2(3) 0.1(2) 0.06(16) -0.01(13) 0.05(19) 0.0(2) C8 0.2(3) 0.1(2) 0.06(16) -0.01(13) 0.05(18) -0.1(2) C10 0.1(3) 0.1(3) 0.06(16) 0.01(17) 0.04(17) 0.0(2) C14 0.1(2) 0.1(3) 0.07(17) 0.00(16) 0.02(16) 0.0(2) C15 0.1(3) 0.1(3) 0.05(14) 0.00(14) 0.04(15) 0.0(2) C18 0.1(2) 0.1(2) 0.07(16) 0.00(14) 0.04(14) -0.01(18) C20 0.10(11) 0.10(11) 0.10(11) 0.00(9) 0.03(9) 0.00(9) C21 0.2(4) 0.1(2) 0.06(16) 0.00(13) 0.1(2) 0.0(2) C24 0.1(3) 0.1(3) 0.06(16) -0.02(16) 0.03(18) 0.0(2) C26 0.2(3) 0.1(2) 0.06(17) 0.00(14) 0.03(19) 0.0(2) C29 0.2(3) 0.1(2) 0.07(18) 0.00(17) 0.0(2) 0.0(3) C30 0.1(3) 0.1(3) 0.07(17) 0.00(17) 0.00(18) 0.0(2) C32 0.2(3) 0.1(2) 0.06(17) 0.00(15) 0.05(19) 0.0(2) C34 0.2(3) 0.1(2) 0.06(17) -0.02(15) 0.03(19) 0.0(2) C36 0.1(3) 0.07(19) 0.06(16) 0.00(13) 0.03(17) 0.00(19) C37 0.2(3) 0.1(2) 0.06(17) -0.02(16) 0.04(19) 0.0(3) C41 0.2(4) 0.1(2) 0.1(2) -0.02(16) 0.1(3) 0.0(2) C42 0.2(4) 0.1(2) 0.07(17) -0.01(13) 0.1(2) 0.0(2) C43 0.2(3) 0.1(2) 0.07(18) 0.00(15) 0.0(2) 0.0(3) C44 0.2(3) 0.1(3) 0.1(2) 0.0(2) 0.1(2) 0.0(3) C45 0.2(4) 0.1(3) 0.2(4) 0.0(3) 0.1(3) -0.1(3) C46 0.2(3) 0.1(2) 0.08(19) 0.01(14) 0.0(2) 0.0(2) C49 0.1(2) 0.1(3) 0.07(17) 0.00(15) 0.05(16) 0.0(2) C51 0.2(4) 0.1(2) 0.06(17) 0.02(14) 0.0(2) 0.0(2) C52 0.2(4) 0.1(3) 0.1(2) 0.0(2) 0.0(2) 0.0(3) C54 0.2(3) 0.1(2) 0.1(2) 0.01(16) 0.1(2) 0.0(2) C55 0.2(4) 0.1(4) 0.1(2) 0.0(3) 0.0(3) 0.1(3) C56 0.2(4) 0.1(3) 0.1(2) 0.00(19) 0.1(2) 0.0(3) C60 0.13(13) 0.13(13) 0.13(13) 0.00(10) 0.04(10) 0.00(10) C62 0.2(4) 0.1(3) 0.2(4) 0.1(3) 0.0(3) 0.0(3) C63 0.1(3) 0.1(2) 0.1(2) 0.00(15) 0.07(18) 0.0(2) C64 0.2(4) 0.2(4) 0.1(3) 0.0(3) 0.0(3) -0.1(3) C65 0.3(5) 0.1(2) 0.1(3) -0.02(18) 0.1(3) 0.0(3) C66 0.2(3) 0.2(4) 0.1(3) 0.0(3) 0.0(2) 0.0(3) C68 0.2(3) 0.1(3) 0.08(18) -0.01(15) 0.1(2) 0.0(2) C69 0.2(3) 0.1(3) 0.1(2) 0.01(19) 0.0(2) 0.0(3) C70 0.2(4) 0.1(3) 0.1(2) -0.02(18) 0.0(2) 0.0(3) C71 0.2(4) 0.1(2) 0.1(3) -0.03(19) 0.0(3) 0.0(2) C73 0.2(4) 0.1(3) 0.1(2) 0.0(2) 0.0(2) 0.0(3) C74 0.3(5) 0.1(3) 0.1(3) 0.0(2) 0.1(3) 0.0(3) C75 0.2(4) 0.1(3) 0.2(4) 0.0(3) 0.1(3) 0.1(3) C77 0.2(4) 0.1(3) 0.2(5) 0.0(3) 0.0(4) 0.0(3) C78 0.2(4) 0.1(2) 0.1(3) 0.0(2) 0.0(3) 0.0(3) C79 0.2(3) 0.1(3) 0.1(2) -0.01(18) 0.0(2) 0.0(2) C80 0.2(4) 0.1(3) 0.2(3) 0.0(2) 0.1(3) 0.0(3) C81 0.2(5) 0.1(3) 0.2(4) 0.0(3) 0.1(4) 0.0(3) C82 0.2(3) 0.1(2) 0.1(2) 0.00(16) 0.07(19) 0.0(2) C83 0.2(3) 0.2(4) 0.2(3) 0.0(3) 0.1(3) 0.0(3) C84 0.1(3) 0.1(3) 0.2(4) 0.0(3) 0.1(3) 0.0(3) C87 0.2(4) 0.1(3) 0.2(3) 0.0(3) 0.1(3) 0.0(3) C88 0.1(3) 0.2(4) 0.1(2) 0.0(2) 0.0(2) 0.0(3) C89 0.2(3) 0.1(2) 0.1(2) 0.02(18) 0.0(2) 0.0(3) C92 0.3(5) 0.1(3) 0.2(4) 0.0(2) 0.1(4) 0.0(3) C93 0.1(3) 0.1(2) 0.06(16) 0.02(15) 0.02(18) 0.0(2) C94 0.2(3) 0.1(2) 0.07(17) -0.01(14) 0.0(2) 0.0(2) C95 0.2(4) 0.1(3) 0.1(3) -0.01(19) 0.1(3) 0.0(3) C96 0.2(3) 0.1(3) 0.1(3) 0.0(2) 0.0(3) 0.0(2) C97 0.2(4) 0.1(3) 0.2(4) 0.0(2) 0.0(3) 0.0(2) C98 0.2(3) 0.1(3) 0.1(3) 0.0(2) 0.1(3) 0.0(2) C99 0.1(3) 0.2(5) 0.1(3) 0.0(3) 0.0(3) 0.0(4) C100 0.1(2) 0.1(2) 0.06(16) 0.00(14) 0.04(15) 0.0(2) C101 0.2(4) 0.2(4) 0.1(3) 0.0(3) 0.0(3) 0.1(3) C102 0.2(4) 0.1(2) 0.2(3) 0.0(2) 0.1(3) 0.0(2) C103 0.2(4) 0.2(4) 0.1(3) 0.0(3) 0.0(3) 0.0(3) C104 0.2(5) 0.1(4) 0.2(4) 0.0(3) 0.0(3) 0.0(3) C105 0.1(3) 0.2(3) 0.09(19) 0.00(17) 0.07(18) 0.0(2) C106 0.3(4) 0.1(2) 0.1(3) 0.0(2) 0.1(3) 0.0(3) C107 0.2(4) 0.2(4) 0.1(4) 0.0(3) 0.0(3) 0.0(3) C108 0.3(10) 0.6(18) 0.2(9) -0.2(9) 0.1(7) 0.1(10) C109 0.3(8) 0.3(7) 0.2(4) 0.0(4) 0.1(5) -0.1(6) C110 0.4(7) 0.1(3) 0.2(4) -0.1(3) 0.0(5) 0.0(4) C111 0.4(8) 0.2(5) 0.2(5) 0.0(4) 0.1(5) 0.1(5) C112 0.4(7) 0.2(4) 0.3(6) 0.0(4) 0.2(5) -0.1(4) C113 0.2(6) 0.3(8) 0.4(8) -0.1(6) 0.2(6) 0.0(5) C114 0.3(7) 0.3(7) 0.5(11) -0.2(8) 0.3(8) -0.1(6) C115 0.3(10) 0.2(7) 0.2(8) 0.0(6) 0.0(7) -0.1(7) C117 1(3) 0.1(5) 0.6(18) -0.1(7) 0.2(17) -0.1(9) C118 0.6(12) 0.3(6) 0.4(10) 0.2(7) 0.3(9) 0.0(7) C119 0.4(9) 0.3(7) 0.5(11) -0.2(8) 0.4(9) -0.2(7) C122 0.3(6) 0.3(7) 0.4(8) 0.2(6) 0.0(5) 0.0(5) C123 0.2(5) 0.5(12) 0.3(7) -0.2(7) 0.1(5) 0.1(7) C124 0.4(10) 0.2(6) 0.4(10) 0.1(6) 0.3(8) 0.0(6) C125 0.7(19) 0.4(12) 0.4(11) -0.2(10) 0.4(12) -0.4(13) C129 0.3(7) 0.5(13) 0.3(8) -0.1(8) 0.0(6) 0.2(8) C130 0.5(9) 0.3(8) 0.4(10) -0.1(7) 0.1(7) 0.3(7) C131 0.1(3) 0.1(3) 0.2(3) 0.0(2) 0.1(2) 0.0(2) C133 0.4(9) 0.4(12) 0.4(12) -0.1(10) 0.0(8) 0.1(9) C134 0.3(9) 0.6(15) 0.5(14) -0.3(13) 0.3(10) -0.1(9) C135 0.3(7) 0.6(15) 0.4(12) -0.1(10) 0.1(9) -0.1(9) C136 0.2(6) 0.7(17) 0.3(10) 0.1(10) 0.1(6) 0.0(7) C137 0.1(3) 0.1(3) 0.2(3) 0.0(2) 0.1(2) 0.0(2) C138 0.9(3) 1.5(3) 0.4(3) 0.56(11) 0.31(12) 1.00(11) C139 1(2) 0.3(9) 0.4(14) -0.1(10) 0.4(15) 0.0(13) C140 0.4(12) 0.1(5) 1(2) 0.0(8) 0.3(14) 0.1(7) C141 0.4(11) 0.4(12) 0.5(14) -0.2(10) 0.2(10) -0.1(9) C142 0.3(8) 0.6(14) 0.1(5) 0.0(7) 0.0(5) -0.1(8) C143 1(4) 0.3(9) 0.3(12) 0.1(8) 0.1(17) -0.3(15) C144 0.4(9) 0.5(12) 0.4(12) -0.2(10) 0.1(9) 0.0(9) C145 0.1(4) 1(3) 0.1(5) 0.2(9) 0.0(4) 0.1(8) C146 1(2) 0.4(12) 1(2) 0.1(12) 0.3(18) -0.2(13) C147 0.5(10) 0.3(7) 0.1(4) 0.0(4) 0.0(5) -0.2(8) C148 0.4(10) 0.4(10) 0.3(9) 0.1(8) 0.1(8) 0.3(8) C149 1.3(3) 1.5(3) 1.4(3) 1.38(2) -0.20(9) -0.44(2) C150 0.1(3) 0.1(3) 0.1(3) 0.0(2) 0.0(2) 0.0(2) C151 0.5(12) 0.5(15) 0.6(16) -0.2(12) 0.4(12) -0.3(11) C152 0.3(7) 0.3(9) 0.2(8) 0.0(7) 0.0(6) 0.0(7) C153 1.4(6) 1.2(6) 1.2(6) 0.04(11) 0.71(19) 0.97(11) C154 2.0(2) 2.0(2) 1.8(2) 1.83(2) -0.40(7) -0.82(2) C155 0.6(16) 0.7(19) 0.5(14) -0.2(13) 0.4(13) -0.2(15) C157 0.5(14) 0.4(13) 0.5(17) 0.1(11) 0.2(12) 0.0(11) C158 0.8(19) 0.2(7) 0.7(17) 0.2(9) 0.5(16) 0.1(9) C159 0.6(14) 0.3(9) 0.3(8) -0.1(7) -0.1(8) 0.2(9) C160 1(2) 0.3(10) 0.4(12) -0.1(9) 0.0(12) 0.2(12) C161 0.5(10) 0.2(7) 0.6(15) 0.1(8) 0.3(10) 0.1(7) C162 1(3) 0.4(14) 1(2) 0.3(16) 0(2) 0.2(16) C164 0.6(13) 0.1(5) 0.6(15) 0.0(7) 0.4(12) 0.0(6) C165 0.3(9) 1(2) 0.5(17) 0.1(14) 0.1(10) -0.1(11) C166 1(4) 0.5(17) 0.3(10) 0.1(11) 0.3(17) 0(2) C168 2(3) 2(3) 2(3) -0.2(2) 0.5(8) 1.2(2) C169 0.9(10) 0.7(10) 1.7(10) -0.75(11) -0.5(3) 0.21(11) C170 1.2(5) 1.0(5) 1.0(5) -0.81(2) 0.48(14) -0.55(2) C171 1.1(11) 1.0(11) 1.1(11) -0.2(2) 0.8(4) -0.2(2) C172 1.5(9) 1.3(9) 1.5(9) 0.12(11) 1.3(3) 0.00(11) C174 1(2) 0.4(11) 0.1(5) 0.0(6) -0.1(8) -0.1(13) C175 0.3(9) 0.7(19) 0.4(13) -0.1(12) -0.2(9) 0.2(10) C176 0.5(16) 0.5(15) 0.3(12) 0.2(11) -0.2(13) -0.2(12) C200 1.8(18) 1.7(18) 1.8(18) 0.00(11) 1.0(5) 0.96(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Eu1 N4 2.5(2) . ? Eu1 N6 2.5(2) . ? Eu1 N5 2.47(19) . ? Eu1 N3 2.5(2) . ? Eu1 N1 2.48(18) . ? Eu1 N7 2.5(2) . ? Eu1 N8 2.48(19) . ? Eu1 N9 2.49(18) . ? O1 C89 1.4(4) . ? O1 C97 1.4(4) . ? O2 C145 1.2(5) . ? O2 C78 1.3(4) . ? O3 C107 1.4(4) . ? O3 C88 1.4(4) . ? O4 C52 1.4(4) . ? O4 C159 1.5(3) . ? O5 C95 1.3(4) . ? O5 C106 1.4(3) . ? O6 C136 1.3(6) . ? O6 C41 1.3(4) . ? O7 C77 1.3(4) . ? O7 C60 1.4(4) . ? O8 C161 1.4(6) . ? O8 C44 1.4(4) . ? O9 C55 1.3(4) . ? O9 C152 1.5(7) . ? O10 C73 1.4(4) . ? O10 C96 1.4(3) . ? O11 C137 1.4(3) . ? O11 C138 1.5(7) . ? O12 C56 1.3(4) . ? O12 C103 1.4(4) . ? O13 C131 1.3(3) . ? O13 C114 1.5(5) . ? O14 C79 1.4(3) . ? O14 C102 1.4(3) . ? O15 C150 1.3(4) . ? O15 C175 1.4(4) . ? O16 C71 1.4(4) . ? O16 C98 1.4(3) . ? N1 C49 1.4(3) . ? N1 C1 1.4(3) . ? N3 C24 1.4(3) . ? N3 C32 1.4(3) . ? N4 C26 1.3(3) . ? N4 C10 1.4(3) . ? N5 C18 1.4(3) . ? N5 C21 1.4(3) . ? N6 C14 1.4(3) . ? N6 C93 1.4(3) . ? N7 C36 1.4(3) . ? N7 C8 1.4(3) . ? N8 C100 1.4(3) . ? N8 C15 1.4(3) . ? N9 C4 1.3(3) . ? N9 C94 1.4(3) . ? N100 C18 1.3(3) . ? N100 C49 1.3(3) . ? N101 C32 1.3(3) . ? N101 C21 1.4(4) . ? N102 C10 1.3(3) . ? N102 C24 1.3(3) . ? N103 C26 1.3(3) . ? N103 C1 1.4(3) . ? N104 C100 1.3(3) . ? N104 C4 1.3(3) . ? N105 C8 1.3(3) . ? N105 C15 1.4(3) . ? N106 C36 1.3(3) . ? N106 C93 1.4(3) . ? N107 C94 1.3(3) . ? N107 C14 1.4(3) . ? C1 C54 1.5(4) . ? C4 C68 1.5(4) . ? C8 C46 1.4(4) . ? C10 C69 1.5(4) . ? C14 C70 1.4(4) . ? C15 C105 1.5(4) . ? C18 C82 1.5(4) . ? C20 C60 1.3(4) . ? C20 C105 1.4(4) . ? C20 C100 1.4(3) . ? C21 C63 1.5(4) . ? C24 C34 1.4(4) . ? C26 C29 1.5(4) . ? C29 C69 1.4(4) . ? C29 C73 1.4(4) . ? C30 C88 1.4(4) . ? C30 C93 1.4(4) . ? C30 C70 1.4(3) . ? C32 C37 1.5(4) . ? C34 C71 1.4(4) . ? C34 C37 1.4(4) . ? C36 C51 1.5(4) . ? C37 C150 1.3(4) . ? C41 C92 1.4(5) . ? C41 C68 1.4(4) . ? C42 C68 1.4(4) . ? C42 C94 1.4(4) . ? C42 C95 1.4(4) . ? C43 C54 1.4(4) . ? C43 C56 1.4(4) . ? C43 C49 1.5(4) . ? C44 C105 1.4(4) . ? C44 C83 1.4(4) . ? C45 C80 1.4(4) . ? C45 C56 1.4(4) . ? C45 H45A 0.9300 . ? C46 C89 1.4(4) . ? C46 C51 1.4(4) . ? C51 C78 1.4(4) . ? C52 C104 1.3(4) . ? C52 C70 1.4(4) . ? C54 C137 1.4(4) . ? C55 C66 1.4(5) . ? C55 C69 1.4(4) . ? C60 C84 1.3(4) . ? C62 C89 1.3(4) . ? C62 C74 1.4(4) . ? C62 H62A 0.9300 . ? C63 C82 1.4(3) . ? C63 C79 1.4(4) . ? C64 C81 1.4(4) . ? C64 C71 1.4(4) . ? C64 H64A 0.9800 . ? C65 C92 1.3(5) . ? C65 C95 1.5(5) . ? C65 H65A 0.9700 . ? C66 C101 1.4(5) . ? C66 H66A 0.9300 . ? C73 C101 1.4(4) . ? C74 C78 1.5(4) . ? C74 H74A 0.9300 . ? C75 C79 1.4(4) . ? C75 C87 1.4(4) . ? C75 H75A 0.9300 . ? C77 C109 1.5(3) . ? C77 H77A 0.9700 . ? C77 H77B 1.0500 . ? C80 C137 1.3(4) . ? C80 H80A 0.9300 . ? C81 C150 1.4(4) . ? C81 H81A 0.9300 . ? C82 C131 1.4(4) . ? C83 C84 1.3(4) . ? C83 H83A 0.9300 . ? C84 H84A 0.9300 . ? C87 C131 1.4(4) . ? C87 H87A 1.00 . ? C88 C99 1.4(5) . ? C92 H92A 0.8600 . ? C96 C110 1.5(4) . ? C96 H96A 0.9700 . ? C96 H96B 0.9700 . ? C97 C147 1.5(3) . ? C97 H97A 0.9700 . ? C97 H97B 0.9700 . ? C98 C113 1.5(5) . ? C98 H98A 0.9700 . ? C98 H98B 0.9700 . ? C99 C104 1.4(4) . ? C99 H99A 0.9300 . ? C101 H10I 0.9300 . ? C102 C111 1.5(5) . ? C102 H10J 0.9700 . ? C102 H10K 0.9700 . ? C103 C142 1.5(3) . ? C103 H10L 0.9700 . ? C103 H10M 0.9700 . ? C104 H10N 0.9300 . ? C106 C112 1.5(3) . ? C106 H10O 0.9700 . ? C106 H10P 0.9700 . ? C107 C123 1.5(2) . ? C107 H10Q 0.9700 . ? C107 H10R 0.9700 . ? C108 C115 1.3(9) . ? C108 C174 1.5(11) . ? C108 H10A 0.9700 . ? C108 H10B 0.9700 . ? C109 C165 1.5(4) . ? C109 H10T 0.9700 . ? C109 H10U 0.9700 . ? C110 C129 1.4(6) . ? C110 H11A 0.9700 . ? C110 H11R 0.9700 . ? C111 C140 1.6(9) . ? C111 H11B 0.9700 . ? C111 H11C 0.9700 . ? C112 C164 1.5(4) . ? C112 H11D 0.9700 . ? C112 H11E 0.9700 . ? C113 C125 1.4(7) . ? C113 H11F 0.9700 . ? C113 H11G 0.9700 . ? C114 C119 1.5(9) . ? C114 H11H 0.9700 . ? C114 H11I 0.9700 . ? C115 C152 1.5(7) . ? C115 H11J 0.9700 . ? C115 H11Q 0.9700 . ? C117 C133 1.5(4) . ? C117 C147 1.5(4) . ? C117 H11K 0.9700 . ? C117 H11L 0.9700 . ? C118 C172 1.5(4) . ? C118 C138 1.5(4) . ? C118 H11M 0.9700 . ? C118 H11N 0.9700 . ? C119 C139 1.5(12) . ? C119 H11O 0.9700 . ? C119 H11P 0.9700 . ? C122 C145 1.5(3) . ? C122 C146 1.5(3) . ? C122 H12A 0.9700 . ? C122 H12B 0.9700 . ? C123 C144 1.5(2) . ? C123 H12C 0.9700 . ? C123 H12D 0.9700 . ? C124 C161 1.5(3) . ? C124 C155 1.6(3) . ? C124 H12E 0.9700 . ? C124 H12F 0.9700 . ? C125 C151 1.4(7) . ? C125 H12G 0.9700 . ? C125 H12J 0.9700 . ? C129 C130 1.4(8) . ? C129 H12H 0.9700 . ? C129 H12I 0.9700 . ? C130 H13A 0.9600 . ? C130 H13B 0.9600 . ? C130 H13C 0.9600 . ? C133 H13D 0.9600 . ? C133 H13E 0.9600 . ? C133 H13F 0.9600 . ? C134 C136 1.5(3) . ? C134 C176 1.5(3) . ? C134 H13J 0.9700 . ? C134 H13K 0.9700 . ? C135 C176 1.5(3) . ? C135 H13G 0.9600 . ? C135 H13H 0.9600 . ? C135 H13I 0.9600 . ? C136 H13L 0.9700 . ? C136 H13Q 0.9700 . ? C138 H13M 0.9700 . ? C138 H13N 0.9700 . ? C139 C157 1.4(9) . ? C139 H13O 0.9700 . ? C139 H13P 0.9700 . ? C140 C141 1.5(13) . ? C140 H14A 0.9700 . ? C140 H14B 0.9700 . ? C141 H14C 0.9600 . ? C141 H14D 0.9600 . ? C141 H14E 0.9600 . ? C142 C143 1.5(4) . ? C142 H14F 0.9700 . ? C142 H14G 0.9700 . ? C143 C171 1.5(4) . ? C143 H14H 0.9700 . ? C143 H14I 0.9700 . ? C144 C170 1.5(2) . ? C144 H14J 0.9700 . ? C144 H14K 0.9700 . ? C145 H14N 0.9700 . ? C145 H14U 0.9700 . ? C146 C169 1.5(3) . ? C146 H14L 0.9700 . ? C146 H14M 0.9700 . ? C147 H14O 0.9700 . ? C147 H14P 0.9700 . ? C148 C175 1.5(3) . ? C148 C149 1.5(3) . ? C148 H14Q 0.9700 . ? C148 H14R 0.9700 . ? C149 C154 1.5(3) . ? C149 H14S 0.9700 . ? C149 H14T 0.9700 . ? C151 H15A 0.9600 . ? C151 H15B 0.9600 . ? C151 H15C 0.9600 . ? C152 H15D 0.9700 . ? C152 H15E 0.9700 . ? C153 C160 1.5(3) . ? C153 C159 1.5(3) . ? C153 H15F 0.9700 . ? C153 H15G 0.9700 . ? C154 H15H 0.9600 . ? C154 H15I 0.9600 . ? C154 H15J 0.9600 . ? C155 C168 1.5(4) . ? C155 H15K 0.9700 . ? C155 H15L 0.9700 . ? C157 H15M 0.9600 . ? C157 H15N 0.9600 . ? C157 H15O 0.9600 . ? C158 C164 1.5(4) . ? C158 H15P 0.9600 . ? C158 H15Q 0.9600 . ? C158 H15R 0.9600 . ? C159 H15S 0.9700 . ? C159 H15T 0.9700 . ? C160 C200 1.5(5) . ? C160 H16A 0.9700 . ? C160 H16Z 0.9700 . ? C161 H16B 0.9700 . ? C161 H16C 0.9700 . ? C162 C172 1.6(4) . ? C162 H16D 0.9600 . ? C162 H16E 0.9600 . ? C162 H16F 0.9600 . ? C164 H16G 0.9700 . ? C164 H16H 0.9700 . ? C165 C166 1.6(4) . ? C165 H16I 0.9700 . ? C165 H16J 0.9700 . ? C166 H16K 0.9600 . ? C166 H16L 0.9600 . ? C166 H16M 0.9600 . ? C168 H16N 0.9600 . ? C168 H16O 0.9600 . ? C168 H16P 0.9600 . ? C169 H16Q 0.9600 . ? C169 H16R 0.9600 . ? C169 H16S 0.9600 . ? C170 H17A 0.9600 . ? C170 H17B 0.9600 . ? C170 H17C 0.9600 . ? C171 H17D 0.9600 . ? C171 H17E 0.9600 . ? C171 H17F 0.9600 . ? C172 H17G 0.9700 . ? C172 H17H 0.9700 . ? C174 H17I 0.9600 . ? C174 H17J 0.9600 . ? C174 H17K 0.9600 . ? C175 H17L 0.9700 . ? C175 H17O 0.9700 . ? C176 H17M 0.9700 . ? C176 H17N 0.9700 . ? C200 H20A 0.9600 . ? C200 H20B 0.9600 . ? C200 H20C 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N4 Eu1 N6 145(8) . . ? N4 Eu1 N5 109(6) . . ? N6 Eu1 N5 82(7) . . ? N4 Eu1 N3 70(9) . . ? N6 Eu1 N3 143(9) . . ? N5 Eu1 N3 71(8) . . ? N4 Eu1 N1 70(8) . . ? N6 Eu1 N1 84(7) . . ? N5 Eu1 N1 70(7) . . ? N3 Eu1 N1 109(6) . . ? N4 Eu1 N7 143(8) . . ? N6 Eu1 N7 70(7) . . ? N5 Eu1 N7 84(6) . . ? N3 Eu1 N7 82(7) . . ? N1 Eu1 N7 145(9) . . ? N4 Eu1 N8 82(7) . . ? N6 Eu1 N8 108(6) . . ? N5 Eu1 N8 146(7) . . ? N3 Eu1 N8 84(7) . . ? N1 Eu1 N8 142(8) . . ? N7 Eu1 N8 71(7) . . ? N4 Eu1 N9 83(7) . . ? N6 Eu1 N9 70(8) . . ? N5 Eu1 N9 142(8) . . ? N3 Eu1 N9 145(9) . . ? N1 Eu1 N9 82(6) . . ? N7 Eu1 N9 109(6) . . ? N8 Eu1 N9 70(7) . . ? C89 O1 C97 113(10) . . ? C145 O2 C78 119(10) . . ? C107 O3 C88 118(10) . . ? C52 O4 C159 127(10) . . ? C95 O5 C106 118(10) . . ? C136 O6 C41 120(10) . . ? C77 O7 C60 113(10) . . ? C161 O8 C44 116(10) . . ? C55 O9 C152 117(10) . . ? C73 O10 C96 117(10) . . ? C137 O11 C138 105(10) . . ? C56 O12 C103 118(10) . . ? C131 O13 C114 123(10) . . ? C79 O14 C102 117(10) . . ? C150 O15 C175 111(10) . . ? C71 O16 C98 116(10) . . ? C49 N1 C1 109(10) . . ? C49 N1 Eu1 124(10) . . ? C1 N1 Eu1 124(10) . . ? C24 N3 C32 106(10) . . ? C24 N3 Eu1 125(10) . . ? C32 N3 Eu1 125(10) . . ? C26 N4 C10 109(10) . . ? C26 N4 Eu1 125(10) . . ? C10 N4 Eu1 124(10) . . ? C18 N5 C21 109(10) . . ? C18 N5 Eu1 125(10) . . ? C21 N5 Eu1 122(10) . . ? C14 N6 C93 106(10) . . ? C14 N6 Eu1 125(10) . . ? C93 N6 Eu1 126(10) . . ? C36 N7 C8 108(10) . . ? C36 N7 Eu1 125(10) . . ? C8 N7 Eu1 124(10) . . ? C100 N8 C15 107(10) . . ? C100 N8 Eu1 125(10) . . ? C15 N8 Eu1 123(10) . . ? C4 N9 C94 107(10) . . ? C4 N9 Eu1 124(10) . . ? C94 N9 Eu1 126(10) . . ? C18 N100 C49 122(10) . . ? C32 N101 C21 123(10) . . ? C10 N102 C24 126(10) . . ? C26 N103 C1 124(10) . . ? C100 N104 C4 125(10) . . ? C8 N105 C15 121(10) . . ? C36 N106 C93 125(10) . . ? C94 N107 C14 125(10) . . ? N103 C1 N1 127(10) . . ? N103 C1 C54 122(10) . . ? N1 C1 C54 111(10) . . ? N9 C4 N104 130(10) . . ? N9 C4 C68 111(10) . . ? N104 C4 C68 119(10) . . ? N105 C8 N7 128(10) . . ? N105 C8 C46 122(10) . . ? N7 C8 C46 110(10) . . ? N102 C10 N4 128(10) . . ? N102 C10 C69 122(10) . . ? N4 C10 C69 110(10) . . ? N6 C14 N107 128(10) . . ? N6 C14 C70 112(10) . . ? N107 C14 C70 120(10) . . ? N8 C15 N105 131(10) . . ? N8 C15 C105 110(10) . . ? N105 C15 C105 119(10) . . ? N100 C18 N5 129(10) . . ? N100 C18 C82 121(10) . . ? N5 C18 C82 110(10) . . ? C60 C20 C105 120(10) . . ? C60 C20 C100 133(10) . . ? C105 C20 C100 106(10) . . ? N101 C21 N5 128(10) . . ? N101 C21 C63 126(10) . . ? N5 C21 C63 105(10) . . ? N102 C24 N3 125(10) . . ? N102 C24 C34 122(10) . . ? N3 C24 C34 112(10) . . ? N103 C26 N4 129(10) . . ? N103 C26 C29 121(10) . . ? N4 C26 C29 109(10) . . ? C69 C29 C73 120(10) . . ? C69 C29 C26 108(10) . . ? C73 C29 C26 132(10) . . ? C88 C30 C93 134(10) . . ? C88 C30 C70 122(10) . . ? C93 C30 C70 104(10) . . ? N101 C32 N3 129(10) . . ? N101 C32 C37 118(10) . . ? N3 C32 C37 112(10) . . ? C71 C34 C37 118(10) . . ? C71 C34 C24 135(10) . . ? C37 C34 C24 107(10) . . ? N106 C36 N7 129(10) . . ? N106 C36 C51 123(10) . . ? N7 C36 C51 108(10) . . ? C150 C37 C34 125(10) . . ? C150 C37 C32 132(10) . . ? C34 C37 C32 102(10) . . ? O6 C41 C92 125(10) . . ? O6 C41 C68 124(10) . . ? C92 C41 C68 111(10) . . ? C68 C42 C94 105(10) . . ? C68 C42 C95 125(10) . . ? C94 C42 C95 129(10) . . ? C54 C43 C56 122(10) . . ? C54 C43 C49 109(10) . . ? C56 C43 C49 129(10) . . ? C105 C44 O8 121(10) . . ? C105 C44 C83 112(10) . . ? O8 C44 C83 128(10) . . ? C80 C45 C56 120(10) . . ? C80 C45 H45A 120.1 . . ? C56 C45 H45A 120.4 . . ? C89 C46 C51 122(10) . . ? C89 C46 C8 133(10) . . ? C51 C46 C8 105(10) . . ? N100 C49 N1 129(10) . . ? N100 C49 C43 123(10) . . ? N1 C49 C43 108(10) . . ? C46 C51 C78 121(10) . . ? C46 C51 C36 108(10) . . ? C78 C51 C36 130(10) . . ? C104 C52 O4 123(10) . . ? C104 C52 C70 119(10) . . ? O4 C52 C70 118(10) . . ? C137 C54 C43 120(10) . . ? C137 C54 C1 136(10) . . ? C43 C54 C1 104(10) . . ? O9 C55 C66 125(10) . . ? O9 C55 C69 121(10) . . ? C66 C55 C69 115(10) . . ? O12 C56 C45 120(10) . . ? O12 C56 C43 126(10) . . ? C45 C56 C43 114(10) . . ? C84 C60 C20 120(10) . . ? C84 C60 O7 113(10) . . ? C20 C60 O7 127(10) . . ? C89 C62 C74 119(10) . . ? C89 C62 H62A 120.5 . . ? C74 C62 H62A 120.5 . . ? C82 C63 C79 122(10) . . ? C82 C63 C21 109(10) . . ? C79 C63 C21 129(10) . . ? C81 C64 C71 123(10) . . ? C81 C64 H64A 118.3 . . ? C71 C64 H64A 118.2 . . ? C92 C65 C95 122(10) . . ? C92 C65 H65A 119.0 . . ? C95 C65 H65A 119.1 . . ? C101 C66 C55 124(10) . . ? C101 C66 H66A 118.2 . . ? C55 C66 H66A 118.1 . . ? C42 C68 C41 122(10) . . ? C42 C68 C4 104(10) . . ? C41 C68 C4 133(10) . . ? C55 C69 C29 124(10) . . ? C55 C69 C10 132(10) . . ? C29 C69 C10 104(10) . . ? C52 C70 C14 136(10) . . ? C52 C70 C30 118(10) . . ? C14 C70 C30 106(10) . . ? C34 C71 C64 116(10) . . ? C34 C71 O16 124(10) . . ? C64 C71 O16 120(10) . . ? O10 C73 C101 122(10) . . ? O10 C73 C29 124(10) . . ? C101 C73 C29 113(10) . . ? C62 C74 C78 124(10) . . ? C62 C74 H74A 118.2 . . ? C78 C74 H74A 118.2 . . ? C79 C75 C87 120(10) . . ? C79 C75 H75A 120.1 . . ? C87 C75 H75A 120.0 . . ? O7 C77 C109 114(10) . . ? O7 C77 H77A 108.7 . . ? C109 C77 H77A 108.6 . . ? O7 C77 H77B 108.5 . . ? C109 C77 H77B 108.7 . . ? H77A C77 H77B 107.6 . . ? O2 C78 C51 122(10) . . ? O2 C78 C74 125(10) . . ? C51 C78 C74 113(10) . . ? C75 C79 O14 118(10) . . ? C75 C79 C63 118(10) . . ? O14 C79 C63 124(10) . . ? C137 C80 C45 126(10) . . ? C137 C80 H80A 116.9 . . ? C45 C80 H80A 116.9 . . ? C150 C81 C64 120(10) . . ? C150 C81 H81A 120.1 . . ? C64 C81 H81A 120.1 . . ? C63 C82 C131 122(10) . . ? C63 C82 C18 106(10) . . ? C131 C82 C18 131(10) . . ? C84 C83 C44 126(10) . . ? C84 C83 H83A 117.2 . . ? C44 C83 H83A 117.2 . . ? C83 C84 C60 119(10) . . ? C83 C84 H84A 120.4 . . ? C60 C84 H84A 120.5 . . ? C131 C87 C75 122(10) . . ? C131 C87 H87A 119.0 . . ? C75 C87 H87A 119.0 . . ? C30 C88 O3 126(10) . . ? C30 C88 C99 118(10) . . ? O3 C88 C99 116(10) . . ? C62 C89 C46 121(10) . . ? C62 C89 O1 113(10) . . ? C46 C89 O1 126(10) . . ? C65 C92 C41 128(10) . . ? C65 C92 H92A 116.2 . . ? C41 C92 H92A 116.2 . . ? N106 C93 N6 124(10) . . ? N106 C93 C30 123(10) . . ? N6 C93 C30 112(10) . . ? N107 C94 N9 126(10) . . ? N107 C94 C42 122(10) . . ? N9 C94 C42 112(10) . . ? O5 C95 C42 128(10) . . ? O5 C95 C65 121(10) . . ? C42 C95 C65 111(10) . . ? O10 C96 C110 107(10) . . ? O10 C96 H96A 110.2 . . ? C110 C96 H96A 110.2 . . ? O10 C96 H96B 110.3 . . ? C110 C96 H96B 110.4 . . ? H96A C96 H96B 108.5 . . ? O1 C97 C147 114(10) . . ? O1 C97 H97A 108.6 . . ? C147 C97 H97A 108.4 . . ? O1 C97 H97B 108.8 . . ? C147 C97 H97B 108.9 . . ? H97A C97 H97B 107.6 . . ? O16 C98 C113 106(10) . . ? O16 C98 H98A 110.5 . . ? C113 C98 H98A 110.5 . . ? O16 C98 H98B 110.4 . . ? C113 C98 H98B 110.4 . . ? H98A C98 H98B 108.6 . . ? C104 C99 C88 119(10) . . ? C104 C99 H99A 120.3 . . ? C88 C99 H99A 120.5 . . ? N104 C100 N8 125(10) . . ? N104 C100 C20 123(10) . . ? N8 C100 C20 112(10) . . ? C66 C101 C73 124(10) . . ? C66 C101 H10I 118.2 . . ? C73 C101 H10I 118.1 . . ? O14 C102 C111 112(10) . . ? O14 C102 H10J 109.3 . . ? C111 C102 H10J 109.3 . . ? O14 C102 H10K 109.3 . . ? C111 C102 H10K 109.3 . . ? H10J C102 H10K 108.0 . . ? O12 C103 C142 113(10) . . ? O12 C103 H10L 109.2 . . ? C142 C103 H10L 109.2 . . ? O12 C103 H10M 108.9 . . ? C142 C103 H10M 108.8 . . ? H10L C103 H10M 107.8 . . ? C52 C104 C99 124(10) . . ? C52 C104 H10N 117.9 . . ? C99 C104 H10N 118.0 . . ? C44 C105 C20 122(10) . . ? C44 C105 C15 132(10) . . ? C20 C105 C15 105(10) . . ? O5 C106 C112 111(10) . . ? O5 C106 H10O 109.6 . . ? C112 C106 H10O 109.5 . . ? O5 C106 H10P 109.5 . . ? C112 C106 H10P 109.5 . . ? H10O C106 H10P 108.1 . . ? O3 C107 C123 117(10) . . ? O3 C107 H10Q 108.1 . . ? C123 C107 H10Q 108.0 . . ? O3 C107 H10R 107.9 . . ? C123 C107 H10R 108.1 . . ? H10Q C107 H10R 107.3 . . ? C115 C108 C174 99(10) . . ? C115 C108 H10A 111.9 . . ? C174 C108 H10A 111.6 . . ? C115 C108 H10B 112.4 . . ? C174 C108 H10B 112.3 . . ? H10A C108 H10B 109.6 . . ? C165 C109 C77 114(10) . . ? C165 C109 H10T 109.3 . . ? C77 C109 H10T 108.8 . . ? C165 C109 H10U 108.4 . . ? C77 C109 H10U 108.9 . . ? H10T C109 H10U 107.7 . . ? C129 C110 C96 126(10) . . ? C129 C110 H11A 105.9 . . ? C96 C110 H11A 105.7 . . ? C129 C110 H11R 105.8 . . ? C96 C110 H11R 105.8 . . ? H11A C110 H11R 106.2 . . ? C102 C111 C140 121(10) . . ? C102 C111 H11B 107.2 . . ? C140 C111 H11B 107.5 . . ? C102 C111 H11C 107.2 . . ? C140 C111 H11C 106.9 . . ? H11B C111 H11C 106.8 . . ? C106 C112 C164 112(10) . . ? C106 C112 H11D 109.3 . . ? C164 C112 H11D 109.3 . . ? C106 C112 H11E 109.2 . . ? C164 C112 H11E 109.1 . . ? H11D C112 H11E 107.9 . . ? C125 C113 C98 124(10) . . ? C125 C113 H11F 106.3 . . ? C98 C113 H11F 106.4 . . ? C125 C113 H11G 106.3 . . ? C98 C113 H11G 106.2 . . ? H11F C113 H11G 106.4 . . ? O13 C114 C119 108(10) . . ? O13 C114 H11H 110.0 . . ? C119 C114 H11H 110.0 . . ? O13 C114 H11I 110.1 . . ? C119 C114 H11I 110.1 . . ? H11H C114 H11I 108.4 . . ? C108 C115 C152 115(10) . . ? C108 C115 H11J 109.0 . . ? C152 C115 H11J 108.6 . . ? C108 C115 H11Q 108.6 . . ? C152 C115 H11Q 108.2 . . ? H11J C115 H11Q 107.5 . . ? C133 C117 C147 113(10) . . ? C133 C117 H11K 109.6 . . ? C147 C117 H11K 109.1 . . ? C133 C117 H11L 108.5 . . ? C147 C117 H11L 108.9 . . ? H11K C117 H11L 107.8 . . ? C172 C118 C138 111(10) . . ? C172 C118 H11M 110.2 . . ? C138 C118 H11M 109.4 . . ? C172 C118 H11N 108.3 . . ? C138 C118 H11N 109.4 . . ? H11M C118 H11N 108.0 . . ? C139 C119 C114 106(10) . . ? C139 C119 H11O 110.3 . . ? C114 C119 H11O 110.7 . . ? C139 C119 H11P 110.5 . . ? C114 C119 H11P 110.6 . . ? H11O C119 H11P 108.7 . . ? C145 C122 C146 109(10) . . ? C145 C122 H12A 109.4 . . ? C146 C122 H12A 110.1 . . ? C145 C122 H12B 110.1 . . ? C146 C122 H12B 110.0 . . ? H12A C122 H12B 108.3 . . ? C107 C123 C144 112(10) . . ? C107 C123 H12C 109.1 . . ? C144 C123 H12C 109.4 . . ? C107 C123 H12D 109.2 . . ? C144 C123 H12D 109.0 . . ? H12C C123 H12D 107.9 . . ? C161 C124 C155 109(10) . . ? C161 C124 H12E 109.5 . . ? C155 C124 H12E 109.7 . . ? C161 C124 H12F 110.0 . . ? C155 C124 H12F 110.0 . . ? H12E C124 H12F 108.2 . . ? C113 C125 C151 137(10) . . ? C113 C125 H12G 102.9 . . ? C151 C125 H12G 103.5 . . ? C113 C125 H12J 102.8 . . ? C151 C125 H12J 102.9 . . ? H12G C125 H12J 105.0 . . ? C130 C129 C110 119(10) . . ? C130 C129 H12H 107.6 . . ? C110 C129 H12H 107.7 . . ? C130 C129 H12I 107.5 . . ? C110 C129 H12I 107.7 . . ? H12H C129 H12I 107.0 . . ? C129 C130 H13A 109.6 . . ? C129 C130 H13B 109.3 . . ? H13A C130 H13B 109.5 . . ? C129 C130 H13C 109.5 . . ? H13A C130 H13C 109.5 . . ? H13B C130 H13C 109.5 . . ? O13 C131 C87 123(10) . . ? O13 C131 C82 121(10) . . ? C87 C131 C82 116(10) . . ? C117 C133 H13D 109.4 . . ? C117 C133 H13E 109.0 . . ? H13D C133 H13E 109.5 . . ? C117 C133 H13F 110.0 . . ? H13D C133 H13F 109.5 . . ? H13E C133 H13F 109.5 . . ? C136 C134 C176 112(10) . . ? C136 C134 H13J 109.1 . . ? C176 C134 H13J 109.0 . . ? C136 C134 H13K 109.4 . . ? C176 C134 H13K 109.4 . . ? H13J C134 H13K 107.9 . . ? C176 C135 H13G 109.5 . . ? C176 C135 H13H 109.5 . . ? H13G C135 H13H 109.5 . . ? C176 C135 H13I 109.4 . . ? H13G C135 H13I 109.5 . . ? H13H C135 H13I 109.5 . . ? O6 C136 C134 131(10) . . ? O6 C136 H13L 104.7 . . ? C134 C136 H13L 104.7 . . ? O6 C136 H13Q 104.2 . . ? C134 C136 H13Q 104.6 . . ? H13L C136 H13Q 105.7 . . ? C80 C137 C54 118(10) . . ? C80 C137 O11 124(10) . . ? C54 C137 O11 118(10) . . ? O11 C138 C118 83(10) . . ? O11 C138 H13M 114.5 . . ? C118 C138 H13M 114.8 . . ? O11 C138 H13N 115.0 . . ? C118 C138 H13N 114.8 . . ? H13M C138 H13N 111.8 . . ? C157 C139 C119 113(10) . . ? C157 C139 H13O 109.1 . . ? C119 C139 H13O 108.6 . . ? C157 C139 H13P 109.0 . . ? C119 C139 H13P 108.7 . . ? H13O C139 H13P 107.7 . . ? C141 C140 C111 99(10) . . ? C141 C140 H14A 112.2 . . ? C111 C140 H14A 111.8 . . ? C141 C140 H14B 112.0 . . ? C111 C140 H14B 111.8 . . ? H14A C140 H14B 109.6 . . ? C140 C141 H14C 109.2 . . ? C140 C141 H14D 109.5 . . ? H14C C141 H14D 109.5 . . ? C140 C141 H14E 109.8 . . ? H14C C141 H14E 109.5 . . ? H14D C141 H14E 109.5 . . ? C103 C142 C143 110(10) . . ? C103 C142 H14F 109.5 . . ? C143 C142 H14F 109.8 . . ? C103 C142 H14G 109.4 . . ? C143 C142 H14G 109.6 . . ? H14F C142 H14G 108.1 . . ? C142 C143 C171 107(10) . . ? C142 C143 H14H 110.5 . . ? C171 C143 H14H 110.6 . . ? C142 C143 H14I 110.2 . . ? C171 C143 H14I 109.6 . . ? H14H C143 H14I 108.5 . . ? C123 C144 C170 110(10) . . ? C123 C144 H14J 109.8 . . ? C170 C144 H14J 110.2 . . ? C123 C144 H14K 109.4 . . ? C170 C144 H14K 109.3 . . ? H14J C144 H14K 108.2 . . ? O2 C145 C122 116(10) . . ? O2 C145 H14N 107.9 . . ? C122 C145 H14N 107.9 . . ? O2 C145 H14U 108.5 . . ? C122 C145 H14U 108.8 . . ? H14N C145 H14U 107.5 . . ? C169 C146 C122 110(10) . . ? C169 C146 H14L 110.4 . . ? C122 C146 H14L 109.9 . . ? C169 C146 H14M 108.8 . . ? C122 C146 H14M 109.8 . . ? H14L C146 H14M 108.2 . . ? C97 C147 C117 114(10) . . ? C97 C147 H14O 109.1 . . ? C117 C147 H14O 108.7 . . ? C97 C147 H14P 108.6 . . ? C117 C147 H14P 109.0 . . ? H14O C147 H14P 107.7 . . ? C175 C148 C149 112(10) . . ? C175 C148 H14Q 108.8 . . ? C149 C148 H14Q 109.1 . . ? C175 C148 H14R 110.1 . . ? C149 C148 H14R 108.5 . . ? H14Q C148 H14R 107.9 . . ? C148 C149 C154 110(10) . . ? C148 C149 H14S 109.8 . . ? C154 C149 H14S 111.1 . . ? C148 C149 H14T 108.9 . . ? C154 C149 H14T 109.1 . . ? H14S C149 H14T 108.2 . . ? C37 C150 O15 124(10) . . ? C37 C150 C81 118(10) . . ? O15 C150 C81 118(10) . . ? C125 C151 H15A 109.0 . . ? C125 C151 H15B 110.1 . . ? H15A C151 H15B 109.5 . . ? C125 C151 H15C 109.4 . . ? H15A C151 H15C 109.5 . . ? H15B C151 H15C 109.5 . . ? C115 C152 O9 109(10) . . ? C115 C152 H15D 110.2 . . ? O9 C152 H15D 109.5 . . ? C115 C152 H15E 109.9 . . ? O9 C152 H15E 109.8 . . ? H15D C152 H15E 108.3 . . ? C160 C153 C159 112(10) . . ? C160 C153 H15F 109.0 . . ? C159 C153 H15F 109.0 . . ? C160 C153 H15G 109.8 . . ? C159 C153 H15G 109.0 . . ? H15F C153 H15G 107.9 . . ? C149 C154 H15H 108.6 . . ? C149 C154 H15I 110.9 . . ? H15H C154 H15I 109.5 . . ? C149 C154 H15J 108.9 . . ? H15H C154 H15J 109.5 . . ? H15I C154 H15J 109.5 . . ? C168 C155 C124 108(10) . . ? C168 C155 H15K 112.9 . . ? C124 C155 H15K 110.2 . . ? C168 C155 H15L 107.3 . . ? C124 C155 H15L 109.9 . . ? H15K C155 H15L 108.4 . . ? C139 C157 H15M 109.2 . . ? C139 C157 H15N 109.6 . . ? H15M C157 H15N 109.5 . . ? C139 C157 H15O 109.6 . . ? H15M C157 H15O 109.5 . . ? H15N C157 H15O 109.5 . . ? C164 C158 H15P 109.6 . . ? C164 C158 H15Q 109.0 . . ? H15P C158 H15Q 109.5 . . ? C164 C158 H15R 109.8 . . ? H15P C158 H15R 109.5 . . ? H15Q C158 H15R 109.5 . . ? O4 C159 C153 160(10) . . ? O4 C159 H15S 96.4 . . ? C153 C159 H15S 95.9 . . ? O4 C159 H15T 95.8 . . ? C153 C159 H15T 96.5 . . ? H15S C159 H15T 103.4 . . ? C200 C160 C153 113(10) . . ? C200 C160 H16A 105.6 . . ? C153 C160 H16A 108.4 . . ? C200 C160 H16Z 112.9 . . ? C153 C160 H16Z 109.2 . . ? H16A C160 H16Z 107.8 . . ? O8 C161 C124 115(10) . . ? O8 C161 H16B 108.1 . . ? C124 C161 H16B 108.2 . . ? O8 C161 H16C 108.7 . . ? C124 C161 H16C 108.6 . . ? H16B C161 H16C 107.5 . . ? C172 C162 H16D 107.9 . . ? C172 C162 H16E 109.3 . . ? H16D C162 H16E 109.5 . . ? C172 C162 H16F 111.2 . . ? H16D C162 H16F 109.5 . . ? H16E C162 H16F 109.5 . . ? C158 C164 C112 112(10) . . ? C158 C164 H16G 109.6 . . ? C112 C164 H16G 109.2 . . ? C158 C164 H16H 108.8 . . ? C112 C164 H16H 109.4 . . ? H16G C164 H16H 108.0 . . ? C109 C165 C166 112(10) . . ? C109 C165 H16I 108.7 . . ? C166 C165 H16I 108.6 . . ? C109 C165 H16J 109.6 . . ? C166 C165 H16J 109.7 . . ? H16I C165 H16J 107.9 . . ? C165 C166 H16K 109.5 . . ? C165 C166 H16L 108.9 . . ? H16K C166 H16L 109.5 . . ? C165 C166 H16M 110.0 . . ? H16K C166 H16M 109.5 . . ? H16L C166 H16M 109.5 . . ? C155 C168 H16N 109.3 . . ? C155 C168 H16O 106.7 . . ? H16N C168 H16O 109.5 . . ? C155 C168 H16P 112.4 . . ? H16N C168 H16P 109.5 . . ? H16O C168 H16P 109.5 . . ? C146 C169 H16Q 109.7 . . ? C146 C169 H16R 108.5 . . ? H16Q C169 H16R 109.5 . . ? C146 C169 H16S 110.2 . . ? H16Q C169 H16S 109.5 . . ? H16R C169 H16S 109.5 . . ? C144 C170 H17A 109.3 . . ? C144 C170 H17B 110.0 . . ? H17A C170 H17B 109.5 . . ? C144 C170 H17C 109.1 . . ? H17A C170 H17C 109.5 . . ? H17B C170 H17C 109.5 . . ? C143 C171 H17D 109.8 . . ? C143 C171 H17E 109.8 . . ? H17D C171 H17E 109.5 . . ? C143 C171 H17F 108.8 . . ? H17D C171 H17F 109.5 . . ? H17E C171 H17F 109.5 . . ? C118 C172 C162 108(10) . . ? C118 C172 H17G 109.2 . . ? C162 C172 H17G 108.9 . . ? C118 C172 H17H 110.5 . . ? C162 C172 H17H 112.1 . . ? H17G C172 H17H 108.5 . . ? C108 C174 H17I 109.3 . . ? C108 C174 H17J 109.2 . . ? H17I C174 H17J 109.5 . . ? C108 C174 H17K 109.9 . . ? H17I C174 H17K 109.5 . . ? H17J C174 H17K 109.5 . . ? O15 C175 C148 121(10) . . ? O15 C175 H17L 106.7 . . ? C148 C175 H17L 106.9 . . ? O15 C175 H17O 107.5 . . ? C148 C175 H17O 107.3 . . ? H17L C175 H17O 107.0 . . ? C134 C176 C135 111(10) . . ? C134 C176 H17M 109.2 . . ? C135 C176 H17M 109.4 . . ? C134 C176 H17N 109.6 . . ? C135 C176 H17N 109.3 . . ? H17M C176 H17N 108.0 . . ? C160 C200 H20A 110.5 . . ? C160 C200 H20B 112.5 . . ? H20A C200 H20B 109.5 . . ? C160 C200 H20C 105.3 . . ? H20A C200 H20C 109.5 . . ? H20B C200 H20C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 24.00 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 1.336 _refine_diff_density_min -0.533 _refine_diff_density_rms 0.113 # Attachment '14.cif' data_14 _database_code_depnum_ccdc_archive 'CCDC 750012' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C128 H160 Eu N16 O16' _chemical_formula_weight 2330.68 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/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 31.730(2) _cell_length_b 21.4427(16) _cell_length_c 18.0967(14) _cell_angle_alpha 90.00 _cell_angle_beta 99.8700(10) _cell_angle_gamma 90.00 _cell_volume 12130.5(16) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.26 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.276 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4924 _exptl_absorpt_coefficient_mu 0.587 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.8389 _exptl_absorpt_correction_T_max 0.8623 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 71689 _diffrn_reflns_av_R_equivalents 0.0505 _diffrn_reflns_av_sigmaI/netI 0.0557 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 0.65 _diffrn_reflns_theta_max 25.01 _reflns_number_total 21356 _reflns_number_gt 13979 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1112P)^2^+9.9378P] 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 21356 _refine_ls_number_parameters 1450 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1039 _refine_ls_R_factor_gt 0.0653 _refine_ls_wR_factor_ref 0.2054 _refine_ls_wR_factor_gt 0.1686 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Eu1 Eu 0.252384(8) 0.890651(13) 0.510425(15) 0.04777(12) Uani 1 1 d . . . N1 N 0.22439(13) 0.8480(2) 0.3865(2) 0.0497(10) Uani 1 1 d . . . N2 N 0.25317(13) 0.97236(19) 0.4159(2) 0.0505(10) Uani 1 1 d . . . N3 N 0.32673(13) 0.9254(2) 0.5140(2) 0.0507(10) Uani 1 1 d . . . N4 N 0.29667(13) 0.8027(2) 0.4853(2) 0.0513(10) Uani 1 1 d . . . N5 N 0.19198(15) 0.9419(2) 0.3250(3) 0.0571(11) Uani 1 1 d . . . N6 N 0.31622(15) 1.0315(2) 0.4668(3) 0.0565(11) Uani 1 1 d . . . N7 N 0.36393(13) 0.8313(2) 0.5610(2) 0.0533(11) Uani 1 1 d . . . N8 N 0.24570(14) 0.7400(2) 0.4019(3) 0.0533(11) Uani 1 1 d . . . N9 N 0.17739(13) 0.9247(2) 0.5047(2) 0.0534(11) Uani 1 1 d . . . N10 N 0.20905(13) 0.8050(2) 0.5519(3) 0.0541(11) Uani 1 1 d . . . N11 N 0.28013(13) 0.8591(2) 0.6431(2) 0.0530(11) Uani 1 1 d . . . N12 N 0.24946(14) 0.9802(2) 0.5955(2) 0.0534(11) Uani 1 1 d . . . N13 N 0.13933(14) 0.8262(2) 0.4780(3) 0.0602(12) Uani 1 1 d . . . N14 N 0.26024(16) 0.7520(2) 0.6413(3) 0.0630(13) Uani 1 1 d . . . N15 N 0.31114(14) 0.9579(2) 0.6915(3) 0.0604(12) Uani 1 1 d . . . N16 N 0.18664(15) 1.0351(2) 0.5337(3) 0.0593(12) Uani 1 1 d . . . O1 O 0.19942(12) 0.67098(19) 0.2677(2) 0.0658(10) Uani 1 1 d . . . O2 O 0.11628(14) 0.8986(2) 0.2046(2) 0.0720(12) Uani 1 1 d . . . O3 O 0.16381(17) 1.0521(2) 0.2317(3) 0.0965(16) Uani 1 1 d . . . O4 O 0.30004(16) 1.1693(2) 0.4147(3) 0.0817(13) Uani 1 1 d . . . O5 O 0.39987(14) 1.0899(2) 0.4804(3) 0.0823(13) Uani 1 1 d . . . O6 O 0.45743(12) 0.8717(2) 0.6299(2) 0.0722(11) Uani 1 1 d . . . O7 O 0.40385(15) 0.7149(2) 0.6291(2) 0.0764(12) Uani 1 1 d . . . O8 O 0.26338(17) 0.6045(2) 0.4525(4) 0.1008(17) Uani 1 1 d . . . O9 O 0.10255(16) 1.1012(2) 0.4595(3) 0.0867(14) Uani 1 1 d . . . O10 O 0.04789(14) 0.8546(3) 0.4358(3) 0.0993(16) Uani 1 1 d . . . O11 O 0.09392(18) 0.6984(3) 0.4387(3) 0.1033(17) Uani 1 1 d . . . O12 O 0.2360(2) 0.6206(2) 0.6385(4) 0.1029(18) Uani 1 1 d . . . O13 O 0.31062(16) 0.6912(2) 0.7687(3) 0.0872(14) Uani 1 1 d . . . O14 O 0.37532(14) 0.9319(3) 0.8292(3) 0.0895(14) Uani 1 1 d . . . O15 O 0.34912(15) 1.0891(2) 0.7464(3) 0.0903(14) Uani 1 1 d . . . O16 O 0.18968(19) 1.1661(2) 0.6014(3) 0.0985(16) Uani 1 1 d . . . C1 C 0.22275(16) 0.7867(3) 0.3659(3) 0.0499(13) Uani 1 1 d . . . C2 C 0.19061(17) 0.7770(3) 0.2991(3) 0.0536(13) Uani 1 1 d . . . C3 C 0.17154(17) 0.8359(3) 0.2822(3) 0.0559(14) Uani 1 1 d . . . C4 C 0.19604(17) 0.8804(3) 0.3349(3) 0.0554(14) Uani 1 1 d . . . C5 C 0.17829(18) 0.7261(3) 0.2520(3) 0.0566(14) Uani 1 1 d . . . C6 C 0.14585(19) 0.7349(3) 0.1916(3) 0.0659(16) Uani 1 1 d . . . H6 H 0.1371 0.7014 0.1590 0.079 Uiso 1 1 calc R . . C7 C 0.12598(19) 0.7923(3) 0.1783(3) 0.0681(16) Uani 1 1 d . . . H7 H 0.1037 0.7965 0.1371 0.082 Uiso 1 1 calc R . . C8 C 0.13765(18) 0.8436(3) 0.2230(3) 0.0617(15) Uani 1 1 d . . . C9 C 0.21979(17) 0.9833(3) 0.3591(3) 0.0540(13) Uani 1 1 d . . . C10 C 0.2209(2) 1.0480(3) 0.3349(3) 0.0632(15) Uani 1 1 d . . . C11 C 0.25638(19) 1.0757(3) 0.3810(3) 0.0600(14) Uani 1 1 d . . . C12 C 0.27684(18) 1.0260(2) 0.4280(3) 0.0525(13) Uani 1 1 d . . . C13 C 0.1978(2) 1.0814(3) 0.2757(4) 0.0804(19) Uani 1 1 d . . . C14 C 0.2102(3) 1.1426(4) 0.2642(5) 0.095(2) Uani 1 1 d . . . H14 H 0.1957 1.1653 0.2230 0.114 Uiso 1 1 calc R . . C15 C 0.2435(3) 1.1705(3) 0.3128(4) 0.090(2) Uani 1 1 d . . . H15 H 0.2501 1.2125 0.3055 0.107 Uiso 1 1 calc R . . C16 C 0.2674(2) 1.1379(3) 0.3718(4) 0.0720(17) Uani 1 1 d . . . C17 C 0.33937(17) 0.9846(3) 0.5009(3) 0.0530(13) Uani 1 1 d . . . C18 C 0.38575(17) 0.9900(3) 0.5270(3) 0.0594(14) Uani 1 1 d . . . C19 C 0.39877(17) 0.9333(3) 0.5607(3) 0.0570(14) Uani 1 1 d . . . C20 C 0.36140(16) 0.8923(2) 0.5472(3) 0.0480(12) Uani 1 1 d . . . C21 C 0.4148(2) 1.0375(3) 0.5182(4) 0.0698(17) Uani 1 1 d . . . C22 C 0.4577(2) 1.0261(4) 0.5492(4) 0.082(2) Uani 1 1 d . . . H22 H 0.4785 1.0563 0.5446 0.099 Uiso 1 1 calc R . . C23 C 0.4697(2) 0.9712(3) 0.5863(4) 0.0781(19) Uani 1 1 d . . . H23 H 0.4987 0.9660 0.6078 0.094 Uiso 1 1 calc R . . C24 C 0.44218(18) 0.9241(3) 0.5933(3) 0.0634(15) Uani 1 1 d . . . C25 C 0.33447(16) 0.7905(2) 0.5318(3) 0.0492(12) Uani 1 1 d . . . C26 C 0.33960(17) 0.7228(3) 0.5397(3) 0.0534(13) Uani 1 1 d . . . C27 C 0.30475(17) 0.6961(3) 0.4942(3) 0.0544(13) Uani 1 1 d . . . C28 C 0.27895(16) 0.7479(2) 0.4565(3) 0.0509(13) Uani 1 1 d . . . C29 C 0.3716(2) 0.6862(3) 0.5827(3) 0.0632(15) Uani 1 1 d . . . C30 C 0.3665(2) 0.6216(3) 0.5762(4) 0.0784(19) Uani 1 1 d . . . H30 H 0.3874 0.5954 0.6031 0.094 Uiso 1 1 calc R . . C31 C 0.3314(2) 0.5953(3) 0.5312(4) 0.0795(19) Uani 1 1 d . . . H31 H 0.3290 0.5517 0.5282 0.095 Uiso 1 1 calc R . . C32 C 0.2997(2) 0.6317(3) 0.4907(4) 0.0689(16) Uani 1 1 d . . . C33 C 0.14188(17) 0.8889(3) 0.4812(3) 0.0527(13) Uani 1 1 d . . . C34 C 0.10416(17) 0.9288(3) 0.4618(3) 0.0618(15) Uani 1 1 d . . . C35 C 0.11919(18) 0.9896(3) 0.4708(3) 0.0631(15) Uani 1 1 d . . . C36 C 0.16475(17) 0.9862(3) 0.5027(3) 0.0541(13) Uani 1 1 d . . . C37 C 0.06005(19) 0.9156(4) 0.4420(4) 0.0735(18) Uani 1 1 d . . . C38 C 0.0326(2) 0.9642(4) 0.4298(4) 0.088(2) Uani 1 1 d . . . H38 H 0.0031 0.9563 0.4180 0.106 Uiso 1 1 calc R . . C39 C 0.0469(2) 1.0254(4) 0.4341(4) 0.088(2) Uani 1 1 d . . . H39 H 0.0271 1.0581 0.4227 0.106 Uiso 1 1 calc R . . C40 C 0.0905(2) 1.0393(4) 0.4554(4) 0.0753(18) Uani 1 1 d . . . C41 C 0.22447(18) 0.7529(3) 0.5863(3) 0.0585(15) Uani 1 1 d . . . C42 C 0.1988(2) 0.6990(3) 0.5642(4) 0.0705(17) Uani 1 1 d . . . C43 C 0.1634(2) 0.7213(3) 0.5127(4) 0.0702(17) Uani 1 1 d . . . C44 C 0.16945(18) 0.7884(3) 0.5089(3) 0.0564(14) Uani 1 1 d . . . C45 C 0.2015(3) 0.6372(4) 0.5868(5) 0.093(2) Uani 1 1 d . . . C46 C 0.1695(4) 0.5965(4) 0.5553(6) 0.115(3) Uani 1 1 d . . . H46 H 0.1715 0.5539 0.5673 0.138 Uiso 1 1 calc R . . C47 C 0.1346(4) 0.6187(4) 0.5063(7) 0.117(3) Uani 1 1 d . . . H47 H 0.1124 0.5907 0.4884 0.141 Uiso 1 1 calc R . . C48 C 0.1306(3) 0.6803(4) 0.4820(5) 0.088(2) Uani 1 1 d . . . C49 C 0.30758(17) 0.8965(3) 0.6925(3) 0.0570(15) Uani 1 1 d . . . C50 C 0.33107(18) 0.8579(3) 0.7522(3) 0.0666(16) Uani 1 1 d . . . C51 C 0.31574(19) 0.7980(3) 0.7392(3) 0.0680(17) Uani 1 1 d . . . C52 C 0.28367(18) 0.8008(3) 0.6707(3) 0.0592(15) Uani 1 1 d . . . C53 C 0.3618(2) 0.8719(4) 0.8167(4) 0.0779(19) Uani 1 1 d . . . C54 C 0.3746(2) 0.8217(5) 0.8637(4) 0.095(2) Uani 1 1 d . . . H54 H 0.3948 0.8287 0.9074 0.114 Uiso 1 1 calc R . . C55 C 0.3590(2) 0.7618(5) 0.8494(4) 0.094(2) Uani 1 1 d . . . H55 H 0.3690 0.7299 0.8835 0.113 Uiso 1 1 calc R . . C56 C 0.3293(2) 0.7473(4) 0.7869(4) 0.0759(19) Uani 1 1 d . . . C57 C 0.22415(18) 1.0312(3) 0.5795(3) 0.0534(13) Uani 1 1 d . . . C58 C 0.2427(2) 1.0843(3) 0.6235(3) 0.0656(16) Uani 1 1 d . . . C59 C 0.2825(2) 1.0637(3) 0.6628(3) 0.0647(16) Uani 1 1 d . . . C60 C 0.28378(18) 0.9958(3) 0.6495(3) 0.0569(14) Uani 1 1 d . . . C61 C 0.2285(2) 1.1445(3) 0.6348(4) 0.082(2) Uani 1 1 d . . . C62 C 0.2553(3) 1.1833(4) 0.6832(5) 0.101(3) Uani 1 1 d . . . H62 H 0.2461 1.2239 0.6920 0.122 Uiso 1 1 calc R . . C63 C 0.2949(3) 1.1640(4) 0.7185(5) 0.100(3) Uani 1 1 d . . . H63 H 0.3125 1.1920 0.7498 0.120 Uiso 1 1 calc R . . C64 C 0.3094(2) 1.1045(3) 0.7091(4) 0.079(2) Uani 1 1 d . . . C65 C 0.1870(2) 0.6194(3) 0.2195(4) 0.0667(16) Uani 1 1 d . . . H65A H 0.2097 0.5892 0.2262 0.080 Uiso 1 1 d R . . H65B H 0.1831 0.6335 0.1684 0.080 Uiso 1 1 d R . . C66 C 0.1464(2) 0.5883(3) 0.2331(4) 0.0763(18) Uani 1 1 d . . . H66A H 0.1242 0.6190 0.2307 0.092 Uiso 1 1 d R . . H66B H 0.1510 0.5706 0.2826 0.092 Uiso 1 1 d R . . C67 C 0.1320(2) 0.5376(4) 0.1767(5) 0.103(3) Uani 1 1 d . . . H67A H 0.1539 0.5063 0.1812 0.124 Uiso 1 1 d R . . H67B H 0.1294 0.5553 0.1273 0.124 Uiso 1 1 d R . . C68 C 0.0907(3) 0.5069(5) 0.1839(7) 0.148(4) Uani 1 1 d . . . H68A H 0.0841 0.4755 0.1459 0.223 Uiso 1 1 d R . . H68B H 0.0931 0.4879 0.2325 0.223 Uiso 1 1 d R . . H68C H 0.0683 0.5375 0.1780 0.223 Uiso 1 1 d R . . C69 C 0.0974(2) 0.9278(3) 0.2628(4) 0.0805(19) Uani 1 1 d . . . H69A H 0.1098 0.9684 0.2735 0.097 Uiso 1 1 d R . . H69B H 0.1031 0.9033 0.3078 0.097 Uiso 1 1 d R . . C70 C 0.0497(3) 0.9339(4) 0.2373(5) 0.107(3) Uani 1 1 d . . . H70A H 0.0446 0.9526 0.1884 0.128 Uiso 1 1 d R . . H70B H 0.0385 0.9615 0.2709 0.128 Uiso 1 1 d R . . C71 C 0.0263(3) 0.8728(6) 0.2344(7) 0.139(4) Uani 1 1 d . . . H71A H 0.0319 0.8533 0.2829 0.166 Uiso 1 1 d R . . H71B H 0.0366 0.8455 0.1994 0.166 Uiso 1 1 d R . . C72 C -0.0221(4) 0.8817(6) 0.2109(9) 0.193(7) Uani 1 1 d . . . H72A H -0.0361 0.8419 0.2095 0.289 Uiso 1 1 d R . . H72B H -0.0326 0.9083 0.2463 0.289 Uiso 1 1 d R . . H72C H -0.0279 0.9004 0.1620 0.289 Uiso 1 1 d R . . C73 C 0.1437(4) 1.0853(5) 0.1657(6) 0.151(5) Uani 1 1 d . . . H73A H 0.1641 1.0928 0.1332 0.182 Uiso 1 1 d R . . H73B H 0.1332 1.1249 0.1797 0.182 Uiso 1 1 d R . . C74 C 0.1086(4) 1.0480(5) 0.1267(6) 0.149(4) Uani 1 1 d . . . H74A H 0.0858 1.0478 0.1553 0.178 Uiso 1 1 d R . . H74B H 0.1181 1.0058 0.1228 0.178 Uiso 1 1 d R . . C75 C 0.0917(5) 1.0725(7) 0.0521(8) 0.231(9) Uani 1 1 d . . . H75A H 0.1128 1.0662 0.0207 0.277 Uiso 1 1 d R . . H75B H 0.0867 1.1165 0.0549 0.277 Uiso 1 1 d R . . C76 C 0.0510(6) 1.0391(9) 0.0151(11) 0.334(13) Uani 1 1 d . . . H76A H 0.0411 1.0556 -0.0341 0.500 Uiso 1 1 d R . . H76B H 0.0561 0.9951 0.0115 0.500 Uiso 1 1 d R . . H76C H 0.0297 1.0459 0.0461 0.500 Uiso 1 1 d R . . C77 C 0.3012(3) 1.1687(3) 0.4946(4) 0.095(2) Uani 1 1 d . . . H77A H 0.3230 1.1404 0.5177 0.114 Uiso 1 1 d R . . H77B H 0.2742 1.1543 0.5052 0.114 Uiso 1 1 d R . . C78 C 0.3104(4) 1.2314(5) 0.5261(6) 0.145(4) Uani 1 1 d . . . H78A H 0.3386 1.2437 0.5192 0.174 Uiso 1 1 d R . . H78B H 0.3103 1.2299 0.5791 0.174 Uiso 1 1 d R . . C79 C 0.2800(7) 1.2800(9) 0.4935(11) 0.263(9) Uani 1 1 d . . . H79A H 0.2572 1.2584 0.4619 0.316 Uiso 1 1 d R . . H79B H 0.2942 1.3047 0.4610 0.316 Uiso 1 1 d R . . C80 C 0.2580(6) 1.3231(9) 0.5408(12) 0.299(11) Uani 1 1 d . . . H80A H 0.2390 1.3503 0.5087 0.449 Uiso 1 1 d R . . H80B H 0.2421 1.3001 0.5723 0.449 Uiso 1 1 d R . . H80C H 0.2797 1.3473 0.5714 0.449 Uiso 1 1 d R . . C81 C 0.4311(2) 1.1333(4) 0.4625(5) 0.104(3) Uani 1 1 d . . . H81A H 0.4525 1.1118 0.4407 0.125 Uiso 1 1 d R . . H81B H 0.4448 1.1542 0.5070 0.125 Uiso 1 1 d R . . C82 C 0.4085(3) 1.1781(4) 0.4097(7) 0.122(3) Uani 1 1 d . . . H82A H 0.4278 1.2110 0.4022 0.146 Uiso 1 1 d R . . H82B H 0.3855 1.1962 0.4308 0.146 Uiso 1 1 d R . . C83 C 0.3908(4) 1.1505(6) 0.3369(7) 0.146(4) Uani 1 1 d . . . H83A H 0.3703 1.1188 0.3435 0.175 Uiso 1 1 d R . . H83B H 0.4134 1.1312 0.3159 0.175 Uiso 1 1 d R . . C84 C 0.3695(6) 1.1997(7) 0.2834(9) 0.240(8) Uani 1 1 d . . . H84A H 0.3582 1.1809 0.2360 0.360 Uiso 1 1 d R . . H84B H 0.3466 1.2186 0.3041 0.360 Uiso 1 1 d R . . H84C H 0.3900 1.2311 0.2763 0.360 Uiso 1 1 d R . . C85 C 0.4399(2) 0.8560(3) 0.6960(4) 0.0811(19) Uani 1 1 d . . . H85A H 0.4246 0.8174 0.6882 0.097 Uiso 1 1 d R . . H85B H 0.4203 0.8879 0.7056 0.097 Uiso 1 1 d R . . C86 C 0.4746(3) 0.8503(5) 0.7606(5) 0.114(3) Uani 1 1 d . . . H86A H 0.4931 0.8173 0.7501 0.137 Uiso 1 1 d R . . H86B H 0.4622 0.8375 0.8030 0.137 Uiso 1 1 d R . . C87 C 0.5013(4) 0.9057(6) 0.7823(6) 0.150(4) Uani 1 1 d . . . H87A H 0.4825 0.9391 0.7907 0.180 Uiso 1 1 d R . . H87B H 0.5143 0.9175 0.7402 0.180 Uiso 1 1 d R . . C88 C 0.5352(5) 0.9022(7) 0.8493(8) 0.226(8) Uani 1 1 d . . . H88A H 0.5498 0.9415 0.8569 0.340 Uiso 1 1 d R . . H88B H 0.5229 0.8921 0.8927 0.340 Uiso 1 1 d R . . H88C H 0.5552 0.8703 0.8414 0.340 Uiso 1 1 d R . . C89 C 0.4425(3) 0.6832(4) 0.6511(5) 0.115(3) Uani 1 1 d . . . H89A H 0.4367 0.6430 0.6704 0.138 Uiso 1 1 d R . . H89B H 0.4599 0.7061 0.6907 0.138 Uiso 1 1 d R . . C90 C 0.4667(3) 0.6752(6) 0.5876(7) 0.152(5) Uani 1 1 d . . . H90A H 0.4516 0.6460 0.5523 0.183 Uiso 1 1 d R . . H90B H 0.4942 0.6577 0.6068 0.183 Uiso 1 1 d R . . C91 C 0.4728(4) 0.7353(7) 0.5473(9) 0.186(6) Uani 1 1 d . . . H91A H 0.4907 0.7623 0.5816 0.223 Uiso 1 1 d R . . H91B H 0.4454 0.7552 0.5346 0.223 Uiso 1 1 d R . . C92 C 0.4916(5) 0.7299(9) 0.4763(10) 0.247(9) Uani 1 1 d . . . H92A H 0.4940 0.7706 0.4554 0.371 Uiso 1 1 d R . . H92B H 0.5195 0.7114 0.4882 0.371 Uiso 1 1 d R . . H92C H 0.4736 0.7042 0.4405 0.371 Uiso 1 1 d R . . C93 C 0.2668(4) 0.5684(7) 0.3839(6) 0.172(6) Uani 1 1 d . . . H93A H 0.2956 0.5554 0.3825 0.207 Uiso 1 1 d R . . H93B H 0.2557 0.5910 0.3389 0.207 Uiso 1 1 d R . . C94 C 0.2374(6) 0.5139(10) 0.3958(10) 0.238(8) Uani 1 1 d . . . H94A H 0.2082 0.5277 0.3851 0.286 Uiso 1 1 d R . . H94B H 0.2436 0.5032 0.4480 0.286 Uiso 1 1 d R . . C95 C 0.2425(7) 0.4539(12) 0.3538(14) 0.262(10) Uani 1 1 d . . . H95A H 0.2686 0.4331 0.3748 0.315 Uiso 1 1 d R . . H95B H 0.2447 0.4659 0.3035 0.315 Uiso 1 1 d R . . C96 C 0.2052(9) 0.4086(11) 0.3473(15) 0.321(14) Uani 1 1 d . . . H96A H 0.2102 0.3732 0.3177 0.482 Uiso 1 1 d R . . H96B H 0.2031 0.3952 0.3972 0.482 Uiso 1 1 d R . . H96C H 0.1789 0.4285 0.3251 0.482 Uiso 1 1 d R . . C97 C 0.1287(3) 1.1191(4) 0.4059(5) 0.112(3) Uani 1 1 d . . . H97A H 0.1126 1.1136 0.3564 0.135 Uiso 1 1 d R . . H97B H 0.1530 1.0918 0.4109 0.135 Uiso 1 1 d R . . C98 C 0.1439(4) 1.1848(6) 0.4137(7) 0.154(4) Uani 1 1 d . . . H98A H 0.1588 1.1943 0.3731 0.184 Uiso 1 1 d R . . H98B H 0.1640 1.1885 0.4596 0.184 Uiso 1 1 d R . . C99 C 0.1101(4) 1.2303(6) 0.4142(8) 0.161(4) Uani 1 1 d . . . H99A H 0.0951 1.2214 0.4547 0.193 Uiso 1 1 d R . . H99B H 0.0900 1.2276 0.3681 0.193 Uiso 1 1 d R . . C100 C 0.1282(6) 1.2947(7) 0.4230(10) 0.247(8) Uani 1 1 d . . . H10A H 0.1055 1.3243 0.4232 0.370 Uiso 1 1 d R . . H10B H 0.1480 1.2976 0.4694 0.370 Uiso 1 1 d R . . H10C H 0.1429 1.3038 0.3821 0.370 Uiso 1 1 d R . . C101 C 0.0076(3) 0.8399(6) 0.4492(7) 0.147(4) Uani 1 1 d . . . H10D H -0.0126 0.8528 0.4062 0.176 Uiso 1 1 d R . . H10N H 0.0023 0.8650 0.4906 0.176 Uiso 1 1 d R . . C102 C -0.0029(4) 0.7746(8) 0.4657(9) 0.199(6) Uani 1 1 d . . . H10E H 0.0088 0.7446 0.4353 0.238 Uiso 1 1 d R . . H10F H -0.0329 0.7676 0.4636 0.238 Uiso 1 1 d R . . C103 C 0.0226(7) 0.7791(11) 0.5476(12) 0.274(11) Uani 1 1 d . . . H10G H 0.0093 0.8042 0.5811 0.329 Uiso 1 1 d R . . H10H H 0.0525 0.7884 0.5513 0.329 Uiso 1 1 d R . . C104 C 0.0116(6) 0.7069(11) 0.5484(11) 0.267(11) Uani 1 1 d . . . H10I H 0.0233 0.6892 0.5962 0.401 Uiso 1 1 d R . . H10J H -0.0189 0.7017 0.5391 0.401 Uiso 1 1 d R . . H10K H 0.0236 0.6862 0.5097 0.401 Uiso 1 1 d R . . C105 C 0.0985(3) 0.7150(4) 0.3653(5) 0.109(3) Uani 1 1 d . . . H10L H 0.1210 0.6910 0.3499 0.131 Uiso 1 1 d R . . H10M H 0.1058 0.7583 0.3637 0.131 Uiso 1 1 d R . . C106 C 0.0574(3) 0.7030(4) 0.3139(5) 0.117(3) Uani 1 1 d . . . H10O H 0.0614 0.7138 0.2641 0.140 Uiso 1 1 d R . . H10U H 0.0364 0.7312 0.3272 0.140 Uiso 1 1 d R . . C107 C 0.0394(3) 0.6406(5) 0.3108(6) 0.149(4) Uani 1 1 d . . . H10V H 0.0322 0.6314 0.3591 0.179 Uiso 1 1 d R . . H10W H 0.0613 0.6117 0.3028 0.179 Uiso 1 1 d R . . C108 C 0.0007(4) 0.6286(6) 0.2529(7) 0.191(6) Uani 1 1 d . . . H10P H -0.0082 0.5860 0.2566 0.286 Uiso 1 1 d R . . H10Q H -0.0221 0.6559 0.2610 0.286 Uiso 1 1 d R . . H10R H 0.0074 0.6359 0.2039 0.286 Uiso 1 1 d R . . C109 C 0.2374(4) 0.5618(5) 0.6742(8) 0.165(5) Uani 1 1 d . . . H10S H 0.2095 0.5429 0.6658 0.198 Uiso 1 1 d R . . H10T H 0.2466 0.5665 0.7273 0.198 Uiso 1 1 d R . . C110 C 0.2682(7) 0.5215(9) 0.6411(11) 0.257(10) Uani 1 1 d . . . H11A H 0.2934 0.5460 0.6398 0.309 Uiso 1 1 d R . . H11B H 0.2557 0.5128 0.5900 0.309 Uiso 1 1 d R . . C111 C 0.2820(8) 0.4593(9) 0.6768(13) 0.287(12) Uani 1 1 d . . . H11R H 0.2596 0.4294 0.6617 0.345 Uiso 1 1 d R . . H11S H 0.2844 0.4646 0.7300 0.345 Uiso 1 1 d R . . C112 C 0.3245(8) 0.4317(13) 0.6659(16) 0.380(16) Uani 1 1 d . . . H11C H 0.3296 0.3930 0.6927 0.570 Uiso 1 1 d R . . H11D H 0.3226 0.4242 0.6131 0.570 Uiso 1 1 d R . . H11E H 0.3477 0.4599 0.6825 0.570 Uiso 1 1 d R . . C113 C 0.3241(3) 0.6399(4) 0.8160(4) 0.092(2) Uani 1 1 d . . . H11F H 0.3026 0.6079 0.8095 0.111 Uiso 1 1 d R . . H11G H 0.3289 0.6528 0.8676 0.111 Uiso 1 1 d R . . C114 C 0.3652(3) 0.6152(5) 0.7947(5) 0.133(4) Uani 1 1 d . . . H11H H 0.3845 0.6495 0.7933 0.159 Uiso 1 1 d R . . H11I H 0.3589 0.5978 0.7452 0.159 Uiso 1 1 d R . . C115 C 0.3862(4) 0.5683(6) 0.8454(7) 0.177(5) Uani 1 1 d . . . H11J H 0.3658 0.5361 0.8508 0.212 Uiso 1 1 d R . . H11K H 0.3949 0.5870 0.8938 0.212 Uiso 1 1 d R . . C116 C 0.4246(4) 0.5392(6) 0.8215(8) 0.197(6) Uani 1 1 d . . . H11L H 0.4367 0.5088 0.8581 0.295 Uiso 1 1 d R . . H11M H 0.4162 0.5193 0.7738 0.295 Uiso 1 1 d R . . H11N H 0.4456 0.5708 0.8173 0.295 Uiso 1 1 d R . . C117 C 0.4048(3) 0.9438(5) 0.8977(4) 0.107(3) Uani 1 1 d . . . H11O H 0.4309 0.9214 0.8968 0.128 Uiso 1 1 d R . . H11P H 0.3928 0.9292 0.9397 0.128 Uiso 1 1 d R . . C118 C 0.4141(4) 1.0112(6) 0.9062(5) 0.137(4) Uani 1 1 d . . . H11Q H 0.4195 1.0261 0.8587 0.164 Uiso 1 1 d R . . H11V H 0.4402 1.0159 0.9413 0.164 Uiso 1 1 d R . . C119 C 0.3815(5) 1.0538(8) 0.9293(9) 0.206(6) Uani 1 1 d . . . H11T H 0.3751 1.0380 0.9758 0.247 Uiso 1 1 d R . . H11U H 0.3558 1.0504 0.8930 0.247 Uiso 1 1 d R . . C120 C 0.3920(6) 1.1241(8) 0.9403(11) 0.270(10) Uani 1 1 d . . . H12A H 0.3682 1.1448 0.9557 0.404 Uiso 1 1 d R . . H12B H 0.4169 1.1293 0.9782 0.404 Uiso 1 1 d R . . H12C H 0.3973 1.1418 0.8940 0.404 Uiso 1 1 d R . . C121 C 0.3789(2) 1.0578(3) 0.7056(4) 0.084(2) Uani 1 1 d . . . H12D H 0.3663 1.0537 0.6536 0.101 Uiso 1 1 d R . . H12E H 0.3852 1.0168 0.7258 0.101 Uiso 1 1 d R . . C122 C 0.4192(2) 1.0954(4) 0.7130(5) 0.090(2) Uani 1 1 d . . . H12F H 0.4405 1.0717 0.6936 0.108 Uiso 1 1 d R . . H12G H 0.4297 1.1030 0.7652 0.108 Uiso 1 1 d R . . C123 C 0.4134(2) 1.1563(4) 0.6730(5) 0.100(2) Uani 1 1 d . . . H12H H 0.3908 1.1790 0.6903 0.120 Uiso 1 1 d R . . H12I H 0.4045 1.1486 0.6203 0.120 Uiso 1 1 d R . . C124 C 0.4531(3) 1.1962(5) 0.6836(7) 0.154(4) Uani 1 1 d . . . H12J H 0.4472 1.2346 0.6565 0.230 Uiso 1 1 d R . . H12K H 0.4617 1.2051 0.7360 0.230 Uiso 1 1 d R . . H12L H 0.4756 1.1744 0.6653 0.230 Uiso 1 1 d R . . C125 C 0.1534(3) 1.1386(5) 0.6321(6) 0.137(4) Uani 1 1 d . . . H12M H 0.1664 1.1192 0.6782 0.165 Uiso 1 1 d R . . H12U H 0.1434 1.1050 0.5986 0.165 Uiso 1 1 d R . . C126 C 0.1120(7) 1.1715(9) 0.6427(13) 0.263(10) Uani 1 1 d . . . H12N H 0.1012 1.1513 0.6831 0.316 Uiso 1 1 d R . . H12O H 0.0898 1.1756 0.5997 0.316 Uiso 1 1 d R . . C127 C 0.1356(9) 1.2262(14) 0.6800(18) 0.326(15) Uani 1 1 d . . . H12P H 0.1476 1.2460 0.6407 0.391 Uiso 1 1 d R . . H12Q H 0.1562 1.2236 0.7254 0.391 Uiso 1 1 d R . . C128 C 0.0911(8) 1.2570(12) 0.6819(16) 0.343(15) Uani 1 1 d . . . H12R H 0.0945 1.2996 0.6982 0.514 Uiso 1 1 d R . . H12S H 0.0716 1.2550 0.6353 0.514 Uiso 1 1 d R . . H12T H 0.0801 1.2328 0.7190 0.514 Uiso 1 1 d R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Eu1 0.04176(17) 0.04618(18) 0.05864(19) 0.00071(12) 0.01785(12) -0.00016(12) N1 0.046(2) 0.049(3) 0.055(3) -0.003(2) 0.013(2) -0.004(2) N2 0.049(2) 0.045(3) 0.061(3) 0.002(2) 0.015(2) 0.001(2) N3 0.049(3) 0.046(3) 0.060(3) 0.000(2) 0.019(2) 0.001(2) N4 0.045(2) 0.051(3) 0.062(3) 0.004(2) 0.019(2) 0.003(2) N5 0.063(3) 0.049(3) 0.059(3) 0.003(2) 0.010(2) 0.004(2) N6 0.054(3) 0.047(3) 0.072(3) 0.000(2) 0.020(2) -0.007(2) N7 0.044(2) 0.057(3) 0.062(3) 0.001(2) 0.018(2) 0.003(2) N8 0.048(3) 0.048(3) 0.067(3) -0.004(2) 0.019(2) -0.004(2) N9 0.044(2) 0.056(3) 0.062(3) -0.007(2) 0.015(2) 0.001(2) N10 0.047(3) 0.049(3) 0.072(3) 0.000(2) 0.026(2) 0.001(2) N11 0.046(2) 0.058(3) 0.059(3) 0.003(2) 0.019(2) 0.000(2) N12 0.048(2) 0.057(3) 0.058(3) -0.004(2) 0.016(2) -0.001(2) N13 0.048(3) 0.064(3) 0.072(3) -0.010(3) 0.020(2) -0.005(2) N14 0.059(3) 0.062(3) 0.074(3) 0.011(3) 0.029(3) -0.001(3) N15 0.051(3) 0.073(4) 0.058(3) 0.001(3) 0.013(2) -0.002(3) N16 0.055(3) 0.053(3) 0.071(3) -0.005(2) 0.016(2) 0.008(2) O1 0.065(2) 0.057(3) 0.076(3) -0.010(2) 0.014(2) -0.009(2) O2 0.072(3) 0.078(3) 0.063(3) -0.002(2) 0.006(2) 0.014(2) O3 0.112(4) 0.078(3) 0.087(3) 0.019(3) -0.017(3) 0.005(3) O4 0.095(3) 0.055(3) 0.095(3) 0.001(2) 0.015(3) -0.019(2) O5 0.069(3) 0.066(3) 0.118(4) 0.001(3) 0.032(3) -0.020(2) O6 0.049(2) 0.085(3) 0.082(3) 0.001(2) 0.012(2) 0.008(2) O7 0.081(3) 0.068(3) 0.075(3) 0.007(2) -0.001(2) 0.017(2) O8 0.081(3) 0.064(3) 0.151(5) -0.016(3) 0.002(3) 0.001(2) O9 0.079(3) 0.089(4) 0.094(3) 0.012(3) 0.020(3) 0.026(3) O10 0.045(3) 0.113(4) 0.138(5) -0.022(3) 0.009(3) -0.008(3) O11 0.092(4) 0.124(5) 0.102(4) -0.031(3) 0.040(3) -0.049(3) O12 0.118(5) 0.059(3) 0.145(5) 0.024(3) 0.060(4) 0.005(3) O13 0.096(3) 0.085(4) 0.086(3) 0.033(3) 0.029(3) 0.024(3) O14 0.071(3) 0.117(4) 0.075(3) 0.016(3) -0.001(2) -0.013(3) O15 0.071(3) 0.116(4) 0.083(3) -0.036(3) 0.009(3) -0.014(3) O16 0.097(4) 0.068(3) 0.127(4) -0.016(3) 0.008(3) 0.020(3) C1 0.044(3) 0.049(3) 0.061(3) -0.002(3) 0.020(2) -0.006(2) C2 0.052(3) 0.056(4) 0.055(3) -0.006(3) 0.017(3) -0.009(3) C3 0.055(3) 0.058(4) 0.058(3) -0.003(3) 0.016(3) -0.002(3) C4 0.049(3) 0.061(4) 0.059(3) -0.001(3) 0.015(3) 0.001(3) C5 0.053(3) 0.056(4) 0.066(4) -0.004(3) 0.024(3) -0.013(3) C6 0.066(4) 0.076(5) 0.060(4) -0.014(3) 0.023(3) -0.010(3) C7 0.062(4) 0.084(5) 0.057(4) -0.003(3) 0.008(3) -0.003(3) C8 0.058(3) 0.070(4) 0.060(4) -0.003(3) 0.016(3) 0.000(3) C9 0.055(3) 0.048(3) 0.061(3) 0.001(3) 0.015(3) 0.000(3) C10 0.073(4) 0.051(4) 0.065(4) 0.014(3) 0.010(3) 0.002(3) C11 0.067(4) 0.048(4) 0.069(4) 0.002(3) 0.024(3) -0.002(3) C12 0.058(3) 0.042(3) 0.063(3) 0.004(3) 0.024(3) 0.001(3) C13 0.098(5) 0.059(4) 0.080(5) 0.005(4) 0.004(4) -0.002(4) C14 0.115(6) 0.066(5) 0.097(5) 0.026(4) -0.002(5) 0.004(4) C15 0.126(7) 0.052(4) 0.088(5) 0.011(4) 0.012(5) -0.002(4) C16 0.093(5) 0.048(4) 0.076(4) 0.008(3) 0.018(4) 0.002(4) C17 0.048(3) 0.042(3) 0.071(4) -0.005(3) 0.015(3) -0.005(2) C18 0.046(3) 0.059(4) 0.077(4) -0.007(3) 0.022(3) -0.006(3) C19 0.047(3) 0.061(4) 0.067(4) -0.006(3) 0.017(3) 0.001(3) C20 0.040(3) 0.047(3) 0.060(3) 0.000(3) 0.016(2) -0.001(2) C21 0.062(4) 0.061(4) 0.091(5) -0.009(3) 0.027(3) -0.009(3) C22 0.051(4) 0.089(5) 0.112(6) -0.013(4) 0.029(4) -0.020(4) C23 0.045(3) 0.083(5) 0.108(5) -0.008(4) 0.016(3) -0.004(3) C24 0.047(3) 0.074(4) 0.072(4) -0.012(3) 0.016(3) -0.001(3) C25 0.041(3) 0.048(3) 0.062(3) 0.003(3) 0.018(2) 0.003(2) C26 0.055(3) 0.056(3) 0.053(3) 0.004(3) 0.019(3) 0.002(3) C27 0.057(3) 0.045(3) 0.066(3) 0.000(3) 0.023(3) 0.001(3) C28 0.045(3) 0.048(3) 0.065(3) -0.005(3) 0.024(3) -0.005(2) C29 0.074(4) 0.055(4) 0.063(4) 0.009(3) 0.020(3) 0.010(3) C30 0.089(5) 0.069(5) 0.079(5) 0.014(3) 0.019(4) 0.018(4) C31 0.096(5) 0.049(4) 0.094(5) 0.003(3) 0.019(4) 0.007(4) C32 0.070(4) 0.057(4) 0.081(4) 0.002(3) 0.018(3) 0.000(3) C33 0.045(3) 0.064(4) 0.051(3) -0.008(3) 0.013(2) 0.001(3) C34 0.047(3) 0.079(5) 0.060(3) -0.007(3) 0.011(3) 0.003(3) C35 0.049(3) 0.074(4) 0.067(4) -0.002(3) 0.014(3) 0.014(3) C36 0.050(3) 0.055(4) 0.060(3) 0.000(3) 0.017(3) 0.012(3) C37 0.047(3) 0.100(5) 0.073(4) -0.015(4) 0.008(3) 0.008(4) C38 0.046(4) 0.105(6) 0.113(6) -0.010(5) 0.011(4) 0.008(4) C39 0.061(4) 0.123(7) 0.081(5) 0.005(4) 0.013(3) 0.032(4) C40 0.071(4) 0.085(5) 0.071(4) -0.001(4) 0.017(3) 0.013(4) C41 0.051(3) 0.054(4) 0.080(4) 0.005(3) 0.037(3) 0.003(3) C42 0.075(4) 0.051(4) 0.097(5) -0.003(3) 0.049(4) -0.009(3) C43 0.069(4) 0.060(4) 0.090(5) -0.005(3) 0.039(4) -0.008(3) C44 0.049(3) 0.059(4) 0.068(4) -0.008(3) 0.028(3) -0.007(3) C45 0.096(6) 0.062(5) 0.132(7) 0.003(5) 0.053(5) 0.002(5) C46 0.137(8) 0.065(5) 0.160(9) -0.013(6) 0.076(7) -0.025(6) C47 0.135(9) 0.078(7) 0.155(9) -0.029(6) 0.069(7) -0.046(6) C48 0.083(5) 0.083(6) 0.104(6) -0.020(4) 0.037(4) -0.032(4) C49 0.043(3) 0.069(4) 0.063(3) 0.014(3) 0.023(3) 0.005(3) C50 0.049(3) 0.091(5) 0.062(4) 0.015(3) 0.017(3) 0.007(3) C51 0.062(4) 0.080(5) 0.069(4) 0.014(3) 0.031(3) 0.012(3) C52 0.049(3) 0.073(4) 0.061(4) 0.020(3) 0.024(3) 0.011(3) C53 0.067(4) 0.110(6) 0.059(4) 0.018(4) 0.016(3) 0.007(4) C54 0.067(4) 0.151(8) 0.066(4) 0.026(5) 0.006(3) 0.012(5) C55 0.081(5) 0.128(7) 0.077(5) 0.037(5) 0.026(4) 0.031(5) C56 0.074(4) 0.097(6) 0.063(4) 0.026(4) 0.029(3) 0.017(4) C57 0.054(3) 0.051(3) 0.058(3) -0.007(3) 0.017(3) 0.001(3) C58 0.074(4) 0.057(4) 0.068(4) -0.010(3) 0.018(3) 0.005(3) C59 0.069(4) 0.063(4) 0.064(4) -0.015(3) 0.015(3) -0.005(3) C60 0.055(3) 0.061(4) 0.058(3) -0.008(3) 0.018(3) -0.006(3) C61 0.091(5) 0.064(5) 0.092(5) -0.021(4) 0.018(4) 0.007(4) C62 0.114(7) 0.078(5) 0.114(6) -0.038(5) 0.023(5) 0.002(5) C63 0.111(7) 0.089(6) 0.098(6) -0.046(5) 0.013(5) -0.014(5) C64 0.071(4) 0.093(6) 0.072(4) -0.023(4) 0.011(3) -0.008(4) C65 0.076(4) 0.062(4) 0.068(4) -0.017(3) 0.026(3) -0.011(3) C66 0.085(5) 0.073(4) 0.077(4) -0.014(3) 0.030(4) -0.020(4) C67 0.093(5) 0.091(6) 0.133(7) -0.043(5) 0.040(5) -0.035(4) C68 0.107(7) 0.122(8) 0.223(12) -0.070(8) 0.048(7) -0.045(6) C69 0.080(5) 0.084(5) 0.075(4) -0.010(4) 0.006(3) 0.023(4) C70 0.093(6) 0.134(8) 0.093(6) -0.010(5) 0.016(4) 0.026(6) C71 0.114(8) 0.168(10) 0.137(9) -0.029(7) 0.028(7) -0.026(7) C72 0.090(8) 0.276(18) 0.214(15) -0.059(12) 0.029(9) -0.012(9) C73 0.178(10) 0.106(7) 0.138(8) 0.046(6) -0.067(8) -0.024(7) C74 0.157(9) 0.113(8) 0.146(9) 0.030(7) -0.059(8) 0.006(7) C75 0.255(17) 0.176(13) 0.204(14) 0.066(11) -0.128(13) -0.053(12) C76 0.29(2) 0.30(2) 0.33(3) 0.052(19) -0.17(2) -0.070(18) C77 0.113(6) 0.076(5) 0.098(6) -0.013(4) 0.024(5) -0.003(4) C78 0.208(12) 0.085(7) 0.128(8) -0.007(6) -0.008(8) -0.001(7) C79 0.32(3) 0.199(18) 0.26(2) -0.009(16) 0.039(19) 0.043(18) C80 0.34(3) 0.23(2) 0.35(3) -0.034(19) 0.13(2) 0.141(18) C81 0.086(5) 0.070(5) 0.163(8) 0.014(5) 0.040(5) -0.024(4) C82 0.096(6) 0.080(6) 0.201(11) 0.033(7) 0.055(7) -0.015(5) C83 0.149(10) 0.129(9) 0.167(11) 0.078(9) 0.048(8) 0.030(8) C84 0.29(2) 0.202(15) 0.225(16) 0.108(13) 0.049(15) 0.021(14) C85 0.065(4) 0.091(5) 0.087(5) 0.000(4) 0.013(4) 0.005(4) C86 0.089(6) 0.153(9) 0.099(6) 0.010(6) 0.012(5) -0.006(6) C87 0.135(9) 0.210(12) 0.099(7) -0.001(7) 0.007(6) -0.052(8) C88 0.182(13) 0.31(2) 0.153(12) 0.001(11) -0.061(10) -0.069(12) C89 0.101(6) 0.116(7) 0.110(7) -0.011(5) -0.031(5) 0.031(5) C90 0.096(7) 0.185(12) 0.167(11) -0.064(10) -0.001(7) 0.028(8) C91 0.166(11) 0.170(12) 0.250(16) -0.102(12) 0.117(11) -0.060(10) C92 0.198(15) 0.31(2) 0.259(19) -0.069(17) 0.117(14) -0.074(15) C93 0.144(10) 0.250(15) 0.123(9) -0.021(10) 0.023(7) -0.096(11) C94 0.201(17) 0.28(2) 0.225(18) -0.067(17) 0.022(14) -0.061(17) C95 0.24(2) 0.27(3) 0.29(3) -0.01(2) 0.11(2) 0.027(19) C96 0.37(4) 0.27(3) 0.31(3) 0.05(2) 0.02(3) -0.02(2) C97 0.112(7) 0.109(7) 0.122(7) 0.029(6) 0.037(6) 0.031(5) C98 0.145(10) 0.146(10) 0.179(11) 0.023(8) 0.054(8) 0.021(8) C99 0.170(11) 0.123(9) 0.203(12) 0.028(9) 0.065(9) 0.029(9) C100 0.31(2) 0.170(15) 0.253(19) -0.036(13) 0.035(16) -0.027(14) C101 0.098(7) 0.184(12) 0.160(10) -0.045(9) 0.028(7) -0.026(8) C102 0.131(10) 0.244(18) 0.214(16) -0.006(14) 0.011(10) -0.034(11) C103 0.24(2) 0.34(3) 0.211(19) -0.03(2) -0.049(17) 0.02(2) C104 0.207(17) 0.37(3) 0.212(18) 0.12(2) 0.005(14) -0.02(2) C105 0.108(6) 0.111(7) 0.122(7) -0.028(5) 0.056(5) -0.054(5) C106 0.114(7) 0.133(8) 0.108(6) -0.035(6) 0.034(5) -0.046(6) C107 0.132(8) 0.162(10) 0.162(10) -0.057(8) 0.048(8) -0.066(8) C108 0.154(11) 0.220(14) 0.184(13) -0.073(11) -0.010(10) -0.054(10) C109 0.203(12) 0.081(7) 0.237(14) 0.036(8) 0.108(11) 0.012(7) C110 0.32(2) 0.197(17) 0.30(2) 0.061(16) 0.18(2) 0.038(17) C111 0.38(3) 0.193(18) 0.33(3) -0.004(17) 0.17(2) 0.12(2) C112 0.32(3) 0.38(3) 0.45(4) 0.04(3) 0.13(3) 0.14(3) C113 0.113(6) 0.093(5) 0.078(5) 0.035(4) 0.040(4) 0.040(5) C114 0.152(9) 0.153(9) 0.095(6) 0.019(6) 0.025(6) 0.083(7) C115 0.164(11) 0.201(13) 0.162(11) 0.038(10) 0.019(9) 0.084(10) C116 0.134(9) 0.196(13) 0.263(16) 0.042(11) 0.038(10) 0.102(9) C117 0.096(6) 0.157(9) 0.064(5) 0.009(5) 0.004(4) -0.001(6) C118 0.143(9) 0.170(11) 0.094(7) -0.014(7) 0.014(6) -0.027(9) C119 0.239(17) 0.175(14) 0.224(16) 0.005(12) 0.100(14) -0.018(13) C120 0.34(3) 0.196(17) 0.28(2) -0.031(16) 0.07(2) -0.103(17) C121 0.074(4) 0.093(5) 0.086(5) -0.020(4) 0.013(4) -0.011(4) C122 0.072(5) 0.103(6) 0.095(5) -0.010(4) 0.013(4) -0.016(4) C123 0.087(5) 0.115(7) 0.098(6) -0.012(5) 0.013(4) -0.027(5) C124 0.113(7) 0.153(9) 0.190(11) -0.001(8) 0.012(7) -0.060(7) C125 0.103(7) 0.152(9) 0.155(9) -0.036(8) 0.019(7) 0.028(7) C126 0.21(2) 0.22(2) 0.35(3) -0.050(19) 0.036(19) 0.020(17) C127 0.28(3) 0.31(3) 0.37(4) -0.04(3) 0.00(3) -0.05(3) C128 0.30(3) 0.33(4) 0.38(3) -0.04(3) -0.01(3) -0.07(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Eu1 N4 2.441(4) . ? Eu1 N1 2.444(4) . ? Eu1 N2 2.451(4) . ? Eu1 N3 2.464(4) . ? Eu1 N12 2.473(4) . ? Eu1 N9 2.474(4) . ? Eu1 N10 2.486(4) . ? Eu1 N11 2.504(4) . ? N1 C1 1.364(7) . ? N1 C4 1.370(7) . ? N2 C9 1.364(7) . ? N2 C12 1.371(7) . ? N3 C20 1.360(6) . ? N3 C17 1.365(7) . ? N4 C28 1.366(6) . ? N4 C25 1.367(6) . ? N5 C9 1.327(7) . ? N5 C4 1.334(7) . ? N6 C12 1.329(7) . ? N6 C17 1.332(7) . ? N7 C25 1.322(6) . ? N7 C20 1.330(6) . ? N8 C28 1.327(7) . ? N8 C1 1.339(7) . ? N9 C33 1.370(7) . ? N9 C36 1.376(7) . ? N10 C41 1.330(7) . ? N10 C44 1.405(7) . ? N11 C52 1.343(7) . ? N11 C49 1.391(7) . ? N12 C57 1.358(7) . ? N12 C60 1.374(7) . ? N13 C44 1.304(7) . ? N13 C33 1.346(7) . ? N14 C52 1.339(8) . ? N14 C41 1.375(7) . ? N15 C49 1.321(7) . ? N15 C60 1.329(7) . ? N16 C36 1.328(7) . ? N16 C57 1.331(7) . ? O1 C5 1.364(7) . ? O1 C65 1.422(6) . ? O2 C8 1.373(7) . ? O2 C69 1.440(7) . ? O3 C13 1.377(8) . ? O3 C73 1.442(9) . ? O4 C16 1.361(8) . ? O4 C77 1.440(8) . ? O5 C21 1.357(8) . ? O5 C81 1.435(8) . ? O6 C24 1.351(7) . ? O6 C85 1.442(8) . ? O7 C29 1.355(7) . ? O7 C89 1.399(8) . ? O8 C32 1.368(8) . ? O8 C93 1.484(13) . ? O9 C40 1.380(8) . ? O9 C97 1.432(9) . ? O10 C37 1.362(9) . ? O10 C101 1.379(10) . ? O11 C48 1.345(9) . ? O11 C105 1.405(9) . ? O12 C45 1.360(10) . ? O12 C109 1.414(10) . ? O13 C56 1.358(9) . ? O13 C113 1.415(7) . ? O14 C53 1.363(9) . ? O14 C117 1.441(8) . ? O15 C64 1.363(8) . ? O15 C121 1.458(8) . ? O16 C61 1.357(8) . ? O16 C125 1.486(12) . ? C1 C2 1.457(7) . ? C2 C5 1.399(7) . ? C2 C3 1.410(8) . ? C3 C8 1.392(8) . ? C3 C4 1.473(8) . ? C5 C6 1.380(8) . ? C6 C7 1.385(9) . ? C6 H6 0.9400 . ? C7 C8 1.378(8) . ? C7 H7 0.9400 . ? C9 C10 1.458(8) . ? C10 C13 1.389(9) . ? C10 C11 1.411(8) . ? C11 C16 1.397(9) . ? C11 C12 1.446(8) . ? C13 C14 1.396(10) . ? C14 C15 1.391(10) . ? C14 H14 0.9400 . ? C15 C16 1.386(9) . ? C15 H15 0.9400 . ? C17 C18 1.471(7) . ? C18 C19 1.392(8) . ? C18 C21 1.402(8) . ? C19 C24 1.416(8) . ? C19 C20 1.463(7) . ? C21 C22 1.401(9) . ? C22 C23 1.376(9) . ? C22 H22 0.9400 . ? C23 C24 1.356(9) . ? C23 H23 0.9400 . ? C25 C26 1.466(7) . ? C26 C27 1.385(7) . ? C26 C29 1.408(8) . ? C27 C32 1.390(8) . ? C27 C28 1.477(7) . ? C29 C30 1.396(8) . ? C30 C31 1.383(10) . ? C30 H30 0.9400 . ? C31 C32 1.379(9) . ? C31 H31 0.9400 . ? C33 C34 1.465(8) . ? C34 C35 1.387(8) . ? C34 C37 1.413(8) . ? C35 C40 1.400(9) . ? C35 C36 1.464(8) . ? C37 C38 1.352(9) . ? C38 C39 1.386(10) . ? C38 H38 0.9400 . ? C39 C40 1.402(9) . ? C39 H39 0.9400 . ? C41 C42 1.432(8) . ? C42 C45 1.385(9) . ? C42 C43 1.414(9) . ? C43 C48 1.403(9) . ? C43 C44 1.455(8) . ? C45 C46 1.387(12) . ? C46 C47 1.377(13) . ? C46 H46 0.9400 . ? C47 C48 1.390(11) . ? C47 H47 0.9400 . ? C49 C50 1.461(8) . ? C50 C51 1.379(9) . ? C50 C53 1.419(9) . ? C51 C56 1.408(9) . ? C51 C52 1.464(8) . ? C53 C54 1.388(10) . ? C54 C55 1.386(11) . ? C54 H54 0.9400 . ? C55 C56 1.377(10) . ? C55 H55 0.9400 . ? C57 C58 1.455(8) . ? C58 C61 1.394(9) . ? C58 C59 1.409(9) . ? C59 C64 1.397(9) . ? C59 C60 1.478(8) . ? C61 C62 1.389(10) . ? C62 C63 1.372(11) . ? C62 H62 0.9400 . ? C63 C64 1.377(10) . ? C63 H63 0.9400 . ? C65 C66 1.510(8) . ? C65 H65A 0.9597 . ? C65 H65B 0.9600 . ? C66 C67 1.507(9) . ? C66 H66A 0.9600 . ? C66 H66B 0.9600 . ? C67 C68 1.493(11) . ? C67 H67A 0.9600 . ? C67 H67B 0.9600 . ? C68 H68A 0.9600 . ? C68 H68B 0.9600 . ? C68 H68C 0.9600 . ? C69 C70 1.510(9) . ? C69 H69A 0.9601 . ? C69 H69B 0.9600 . ? C70 C71 1.505(12) . ? C70 H70A 0.9601 . ? C70 H70B 0.9598 . ? C71 C72 1.533(14) . ? C71 H71A 0.9600 . ? C71 H71B 0.9599 . ? C72 H72A 0.9601 . ? C72 H72B 0.9599 . ? C72 H72C 0.9600 . ? C73 C74 1.452(12) . ? C73 H73A 0.9602 . ? C73 H73B 0.9601 . ? C74 C75 1.462(14) . ? C74 H74A 0.9600 . ? C74 H74B 0.9601 . ? C75 C76 1.528(17) . ? C75 H75A 0.9600 . ? C75 H75B 0.9600 . ? C76 H76A 0.9600 . ? C76 H76B 0.9600 . ? C76 H76C 0.9599 . ? C77 C78 1.471(11) . ? C77 H77A 0.9601 . ? C77 H77B 0.9600 . ? C78 C79 1.474(18) . ? C78 H78A 0.9601 . ? C78 H78B 0.9600 . ? C79 C80 1.51(2) . ? C79 H79A 0.9600 . ? C79 H79B 0.9601 . ? C80 H80A 0.9602 . ? C80 H80B 0.9601 . ? C80 H80C 0.9599 . ? C81 C82 1.455(12) . ? C81 H81A 0.9600 . ? C81 H81B 0.9602 . ? C82 C83 1.465(14) . ? C82 H82A 0.9600 . ? C82 H82B 0.9602 . ? C83 C84 1.511(15) . ? C83 H83A 0.9600 . ? C83 H83B 0.9602 . ? C84 H84A 0.9599 . ? C84 H84B 0.9598 . ? C84 H84C 0.9602 . ? C85 C86 1.466(10) . ? C85 H85A 0.9599 . ? C85 H85B 0.9600 . ? C86 C87 1.474(13) . ? C86 H86A 0.9601 . ? C86 H86B 0.9599 . ? C87 C88 1.479(15) . ? C87 H87A 0.9600 . ? C87 H87B 0.9600 . ? C88 H88A 0.9599 . ? C88 H88B 0.9600 . ? C88 H88C 0.9602 . ? C89 C90 1.496(14) . ? C89 H89A 0.9598 . ? C89 H89B 0.9601 . ? C90 C91 1.510(16) . ? C90 H90A 0.9601 . ? C90 H90B 0.9599 . ? C91 C92 1.510(17) . ? C91 H91A 0.9600 . ? C91 H91B 0.9600 . ? C92 H92A 0.9600 . ? C92 H92B 0.9601 . ? C92 H92C 0.9599 . ? C93 C94 1.534(19) . ? C93 H93A 0.9599 . ? C93 H93B 0.9599 . ? C94 C95 1.52(2) . ? C94 H94A 0.9601 . ? C94 H94B 0.9601 . ? C95 C96 1.52(3) . ? C95 H95A 0.9599 . ? C95 H95B 0.9599 . ? C96 H96A 0.9601 . ? C96 H96B 0.9600 . ? C96 H96C 0.9600 . ? C97 C98 1.488(12) . ? C97 H97A 0.9601 . ? C97 H97B 0.9600 . ? C98 C99 1.453(13) . ? C98 H98A 0.9600 . ? C98 H98B 0.9599 . ? C99 C100 1.495(15) . ? C99 H99A 0.9599 . ? C99 H99B 0.9598 . ? C100 H10A 0.9602 . ? C100 H10B 0.9600 . ? C100 H10C 0.9599 . ? C101 C102 1.481(16) . ? C101 H10D 0.9602 . ? C101 H10N 0.9600 . ? C102 C103 1.56(2) . ? C102 H10E 0.9599 . ? C102 H10F 0.9602 . ? C103 C104 1.59(2) . ? C103 H10G 0.9600 . ? C103 H10H 0.9599 . ? C104 H10I 0.9600 . ? C104 H10J 0.9599 . ? C104 H10K 0.9600 . ? C105 C106 1.489(11) . ? C105 H10L 0.9599 . ? C105 H10M 0.9598 . ? C106 C107 1.452(12) . ? C106 H10O 0.9601 . ? C106 H10U 0.9599 . ? C107 C108 1.495(13) . ? C107 H10V 0.9600 . ? C107 H10W 0.9599 . ? C108 H10P 0.9602 . ? C108 H10Q 0.9601 . ? C108 H10R 0.9599 . ? C109 C110 1.503(18) . ? C109 H10S 0.9601 . ? C109 H10T 0.9600 . ? C110 C111 1.51(2) . ? C110 H11A 0.9602 . ? C110 H11B 0.9600 . ? C111 C112 1.52(2) . ? C111 H11R 0.9601 . ? C111 H11S 0.9600 . ? C112 H11C 0.9599 . ? C112 H11D 0.9599 . ? C112 H11E 0.9600 . ? C113 C114 1.515(11) . ? C113 H11F 0.9600 . ? C113 H11G 0.9600 . ? C114 C115 1.445(12) . ? C114 H11H 0.9599 . ? C114 H11I 0.9600 . ? C115 C116 1.499(14) . ? C115 H11J 0.9601 . ? C115 H11K 0.9601 . ? C116 H11L 0.9599 . ? C116 H11M 0.9600 . ? C116 H11N 0.9598 . ? C117 C118 1.478(13) . ? C117 H11O 0.9598 . ? C117 H11P 0.9600 . ? C118 C119 1.492(16) . ? C118 H11Q 0.9599 . ? C118 H11V 0.9601 . ? C119 C120 1.549(17) . ? C119 H11T 0.9600 . ? C119 H11U 0.9599 . ? C120 H12A 0.9600 . ? C120 H12B 0.9601 . ? C120 H12C 0.9599 . ? C121 C122 1.499(9) . ? C121 H12D 0.9600 . ? C121 H12E 0.9600 . ? C122 C123 1.489(10) . ? C122 H12F 0.9600 . ? C122 H12G 0.9599 . ? C123 C124 1.508(10) . ? C123 H12H 0.9600 . ? C123 H12I 0.9600 . ? C124 H12J 0.9599 . ? C124 H12K 0.9601 . ? C124 H12L 0.9600 . ? C125 C126 1.53(2) . ? C125 H12M 0.9600 . ? C125 H12U 0.9600 . ? C126 C127 1.49(3) . ? C126 H12N 0.9600 . ? C126 H12O 0.9603 . ? C127 C128 1.56(3) . ? C127 H12P 0.9599 . ? C127 H12Q 0.9600 . ? C128 H12R 0.9599 . ? C128 H12S 0.9601 . ? C128 H12T 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N4 Eu1 N1 70.74(14) . . ? N4 Eu1 N2 110.34(14) . . ? N1 Eu1 N2 70.92(14) . . ? N4 Eu1 N3 70.10(14) . . ? N1 Eu1 N3 109.47(14) . . ? N2 Eu1 N3 71.23(14) . . ? N4 Eu1 N12 143.15(15) . . ? N1 Eu1 N12 144.63(15) . . ? N2 Eu1 N12 83.39(15) . . ? N3 Eu1 N12 83.47(14) . . ? N4 Eu1 N9 143.17(14) . . ? N1 Eu1 N9 82.89(14) . . ? N2 Eu1 N9 83.36(14) . . ? N3 Eu1 N9 145.21(15) . . ? N12 Eu1 N9 70.04(14) . . ? N4 Eu1 N10 81.43(14) . . ? N1 Eu1 N10 82.38(14) . . ? N2 Eu1 N10 144.18(15) . . ? N3 Eu1 N10 142.37(14) . . ? N12 Eu1 N10 107.72(14) . . ? N9 Eu1 N10 69.70(15) . . ? N4 Eu1 N11 81.40(14) . . ? N1 Eu1 N11 142.30(15) . . ? N2 Eu1 N11 144.87(15) . . ? N3 Eu1 N11 83.02(14) . . ? N12 Eu1 N11 69.99(15) . . ? N9 Eu1 N11 107.32(14) . . ? N10 Eu1 N11 68.46(15) . . ? C1 N1 C4 108.2(4) . . ? C1 N1 Eu1 127.0(3) . . ? C4 N1 Eu1 121.9(3) . . ? C9 N2 C12 108.0(4) . . ? C9 N2 Eu1 123.3(3) . . ? C12 N2 Eu1 124.0(3) . . ? C20 N3 C17 108.9(4) . . ? C20 N3 Eu1 123.5(3) . . ? C17 N3 Eu1 125.8(3) . . ? C28 N4 C25 109.4(4) . . ? C28 N4 Eu1 121.5(3) . . ? C25 N4 Eu1 120.3(3) . . ? C9 N5 C4 123.9(5) . . ? C12 N6 C17 124.9(5) . . ? C25 N7 C20 124.0(5) . . ? C28 N8 C1 124.3(5) . . ? C33 N9 C36 108.0(4) . . ? C33 N9 Eu1 125.6(3) . . ? C36 N9 Eu1 123.9(3) . . ? C41 N10 C44 105.6(5) . . ? C41 N10 Eu1 125.7(3) . . ? C44 N10 Eu1 120.5(4) . . ? C52 N11 C49 107.1(5) . . ? C52 N11 Eu1 127.0(4) . . ? C49 N11 Eu1 122.6(3) . . ? C57 N12 C60 108.9(5) . . ? C57 N12 Eu1 125.2(3) . . ? C60 N12 Eu1 121.4(3) . . ? C44 N13 C33 124.6(5) . . ? C52 N14 C41 127.6(5) . . ? C49 N15 C60 124.6(5) . . ? C36 N16 C57 124.1(5) . . ? C5 O1 C65 118.1(5) . . ? C8 O2 C69 116.6(5) . . ? C13 O3 C73 116.4(6) . . ? C16 O4 C77 117.0(5) . . ? C21 O5 C81 117.0(5) . . ? C24 O6 C85 116.3(5) . . ? C29 O7 C89 119.2(5) . . ? C32 O8 C93 117.9(7) . . ? C40 O9 C97 114.2(6) . . ? C37 O10 C101 117.6(7) . . ? C48 O11 C105 113.9(6) . . ? C45 O12 C109 120.4(8) . . ? C56 O13 C113 117.9(6) . . ? C53 O14 C117 116.8(6) . . ? C64 O15 C121 119.0(5) . . ? C61 O16 C125 113.5(7) . . ? N8 C1 N1 126.5(5) . . ? N8 C1 C2 122.8(5) . . ? N1 C1 C2 110.7(5) . . ? C5 C2 C3 120.1(5) . . ? C5 C2 C1 134.4(5) . . ? C3 C2 C1 105.4(5) . . ? C8 C3 C2 121.3(5) . . ? C8 C3 C4 132.3(5) . . ? C2 C3 C4 106.3(5) . . ? N5 C4 N1 129.1(5) . . ? N5 C4 C3 121.7(5) . . ? N1 C4 C3 108.9(5) . . ? O1 C5 C6 123.9(5) . . ? O1 C5 C2 118.2(5) . . ? C6 C5 C2 117.9(6) . . ? C5 C6 C7 121.1(6) . . ? C5 C6 H6 119.5 . . ? C7 C6 H6 119.5 . . ? C8 C7 C6 122.6(6) . . ? C8 C7 H7 118.7 . . ? C6 C7 H7 118.7 . . ? O2 C8 C7 118.2(5) . . ? O2 C8 C3 125.0(5) . . ? C7 C8 C3 116.8(6) . . ? N5 C9 N2 127.1(5) . . ? N5 C9 C10 123.1(5) . . ? N2 C9 C10 109.5(5) . . ? C13 C10 C11 120.2(6) . . ? C13 C10 C9 133.2(6) . . ? C11 C10 C9 106.3(5) . . ? C16 C11 C10 121.4(6) . . ? C16 C11 C12 132.7(6) . . ? C10 C11 C12 105.7(5) . . ? N6 C12 N2 126.8(5) . . ? N6 C12 C11 122.1(5) . . ? N2 C12 C11 110.2(5) . . ? O3 C13 C10 118.0(6) . . ? O3 C13 C14 123.7(6) . . ? C10 C13 C14 118.3(7) . . ? C15 C14 C13 120.8(7) . . ? C15 C14 H14 119.6 . . ? C13 C14 H14 119.6 . . ? C16 C15 C14 121.8(7) . . ? C16 C15 H15 119.1 . . ? C14 C15 H15 119.1 . . ? O4 C16 C15 116.9(6) . . ? O4 C16 C11 125.8(6) . . ? C15 C16 C11 117.3(6) . . ? N6 C17 N3 128.9(5) . . ? N6 C17 C18 122.1(5) . . ? N3 C17 C18 108.9(5) . . ? C19 C18 C21 122.3(5) . . ? C19 C18 C17 106.1(5) . . ? C21 C18 C17 131.5(6) . . ? C18 C19 C24 119.9(5) . . ? C18 C19 C20 106.3(5) . . ? C24 C19 C20 133.5(6) . . ? N7 C20 N3 127.9(5) . . ? N7 C20 C19 122.5(5) . . ? N3 C20 C19 109.3(5) . . ? O5 C21 C22 125.3(6) . . ? O5 C21 C18 118.6(6) . . ? C22 C21 C18 116.1(6) . . ? C23 C22 C21 121.0(6) . . ? C23 C22 H22 119.5 . . ? C21 C22 H22 119.5 . . ? C24 C23 C22 123.6(6) . . ? C24 C23 H23 118.2 . . ? C22 C23 H23 118.2 . . ? O6 C24 C23 118.9(6) . . ? O6 C24 C19 124.1(5) . . ? C23 C24 C19 117.0(6) . . ? N7 C25 N4 127.3(5) . . ? N7 C25 C26 123.9(5) . . ? N4 C25 C26 108.6(5) . . ? C27 C26 C29 121.6(5) . . ? C27 C26 C25 106.7(5) . . ? C29 C26 C25 131.6(5) . . ? C26 C27 C32 120.8(5) . . ? C26 C27 C28 106.6(5) . . ? C32 C27 C28 132.6(6) . . ? N8 C28 N4 128.1(5) . . ? N8 C28 C27 123.7(5) . . ? N4 C28 C27 108.1(5) . . ? O7 C29 C30 124.5(6) . . ? O7 C29 C26 119.0(5) . . ? C30 C29 C26 116.4(6) . . ? C31 C30 C29 121.6(6) . . ? C31 C30 H30 119.2 . . ? C29 C30 H30 119.2 . . ? C32 C31 C30 121.5(6) . . ? C32 C31 H31 119.2 . . ? C30 C31 H31 119.2 . . ? O8 C32 C31 120.1(6) . . ? O8 C32 C27 121.7(6) . . ? C31 C32 C27 118.0(6) . . ? N13 C33 N9 127.9(5) . . ? N13 C33 C34 122.2(5) . . ? N9 C33 C34 109.9(5) . . ? C35 C34 C37 121.6(6) . . ? C35 C34 C33 105.7(5) . . ? C37 C34 C33 132.5(6) . . ? C34 C35 C40 119.5(6) . . ? C34 C35 C36 107.2(5) . . ? C40 C35 C36 133.0(6) . . ? N16 C36 N9 128.1(5) . . ? N16 C36 C35 122.5(5) . . ? N9 C36 C35 108.7(5) . . ? C38 C37 O10 124.1(6) . . ? C38 C37 C34 117.9(7) . . ? O10 C37 C34 117.9(6) . . ? C37 C38 C39 121.7(7) . . ? C37 C38 H38 119.1 . . ? C39 C38 H38 119.1 . . ? C38 C39 C40 121.0(7) . . ? C38 C39 H39 119.5 . . ? C40 C39 H39 119.5 . . ? O9 C40 C35 123.8(6) . . ? O9 C40 C39 118.1(7) . . ? C35 C40 C39 118.1(7) . . ? N10 C41 N14 122.8(5) . . ? N10 C41 C42 113.6(6) . . ? N14 C41 C42 123.4(6) . . ? C45 C42 C43 121.4(7) . . ? C45 C42 C41 133.4(8) . . ? C43 C42 C41 105.1(6) . . ? C48 C43 C42 120.0(7) . . ? C48 C43 C44 134.1(7) . . ? C42 C43 C44 105.6(6) . . ? N13 C44 N10 126.9(5) . . ? N13 C44 C43 122.9(5) . . ? N10 C44 C43 109.6(5) . . ? O12 C45 C42 117.1(8) . . ? O12 C45 C46 124.5(8) . . ? C42 C45 C46 118.4(9) . . ? C47 C46 C45 119.9(9) . . ? C47 C46 H46 120.0 . . ? C45 C46 H46 120.0 . . ? C46 C47 C48 123.5(9) . . ? C46 C47 H47 118.3 . . ? C48 C47 H47 118.3 . . ? O11 C48 C47 118.8(8) . . ? O11 C48 C43 124.0(7) . . ? C47 C48 C43 116.6(9) . . ? N15 C49 N11 127.7(5) . . ? N15 C49 C50 122.8(6) . . ? N11 C49 C50 109.4(5) . . ? C51 C50 C53 120.7(6) . . ? C51 C50 C49 106.4(6) . . ? C53 C50 C49 132.8(7) . . ? C50 C51 C56 123.5(7) . . ? C50 C51 C52 106.2(5) . . ? C56 C51 C52 130.3(7) . . ? N14 C52 N11 125.0(5) . . ? N14 C52 C51 124.1(5) . . ? N11 C52 C51 110.9(6) . . ? O14 C53 C54 125.4(7) . . ? O14 C53 C50 119.3(6) . . ? C54 C53 C50 115.3(8) . . ? C55 C54 C53 123.1(7) . . ? C55 C54 H54 118.5 . . ? C53 C54 H54 118.5 . . ? C56 C55 C54 122.3(7) . . ? C56 C55 H55 118.8 . . ? C54 C55 H55 118.8 . . ? O13 C56 C55 127.4(7) . . ? O13 C56 C51 117.4(6) . . ? C55 C56 C51 115.1(8) . . ? N16 C57 N12 128.0(5) . . ? N16 C57 C58 121.8(5) . . ? N12 C57 C58 110.1(5) . . ? C61 C58 C59 120.0(6) . . ? C61 C58 C57 133.9(6) . . ? C59 C58 C57 106.0(5) . . ? C64 C59 C58 120.7(6) . . ? C64 C59 C60 133.1(6) . . ? C58 C59 C60 105.9(5) . . ? N15 C60 N12 128.3(5) . . ? N15 C60 C59 122.9(5) . . ? N12 C60 C59 108.3(5) . . ? O16 C61 C62 119.1(7) . . ? O16 C61 C58 122.9(6) . . ? C62 C61 C58 118.0(7) . . ? C63 C62 C61 121.7(7) . . ? C63 C62 H62 119.2 . . ? C61 C62 H62 119.2 . . ? C62 C63 C64 121.5(7) . . ? C62 C63 H63 119.3 . . ? C64 C63 H63 119.3 . . ? O15 C64 C63 117.6(6) . . ? O15 C64 C59 124.3(6) . . ? C63 C64 C59 118.0(7) . . ? O1 C65 C66 113.4(5) . . ? O1 C65 H65A 108.9 . . ? C66 C65 H65A 108.9 . . ? O1 C65 H65B 108.9 . . ? C66 C65 H65B 108.8 . . ? H65A C65 H65B 107.8 . . ? C67 C66 C65 112.1(5) . . ? C67 C66 H66A 109.2 . . ? C65 C66 H66A 109.2 . . ? C67 C66 H66B 109.1 . . ? C65 C66 H66B 109.2 . . ? H66A C66 H66B 107.9 . . ? C68 C67 C66 115.3(7) . . ? C68 C67 H67A 108.4 . . ? C66 C67 H67A 108.4 . . ? C68 C67 H67B 108.6 . . ? C66 C67 H67B 108.3 . . ? H67A C67 H67B 107.5 . . ? C67 C68 H68A 109.4 . . ? C67 C68 H68B 109.6 . . ? H68A C68 H68B 109.5 . . ? C67 C68 H68C 109.4 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? O2 C69 C70 109.5(5) . . ? O2 C69 H69A 109.6 . . ? C70 C69 H69A 109.7 . . ? O2 C69 H69B 109.9 . . ? C70 C69 H69B 109.8 . . ? H69A C69 H69B 108.2 . . ? C71 C70 C69 113.6(8) . . ? C71 C70 H70A 109.0 . . ? C69 C70 H70A 108.8 . . ? C71 C70 H70B 108.9 . . ? C69 C70 H70B 108.9 . . ? H70A C70 H70B 107.7 . . ? C70 C71 C72 111.5(10) . . ? C70 C71 H71A 109.4 . . ? C72 C71 H71A 109.2 . . ? C70 C71 H71B 109.3 . . ? C72 C71 H71B 109.3 . . ? H71A C71 H71B 107.9 . . ? C71 C72 H72A 109.4 . . ? C71 C72 H72B 109.6 . . ? H72A C72 H72B 109.5 . . ? C71 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? O3 C73 C74 108.9(7) . . ? O3 C73 H73A 109.9 . . ? C74 C73 H73A 109.6 . . ? O3 C73 H73B 110.0 . . ? C74 C73 H73B 110.1 . . ? H73A C73 H73B 108.3 . . ? C73 C74 C75 112.4(10) . . ? C73 C74 H74A 109.0 . . ? C75 C74 H74A 108.0 . . ? C73 C74 H74B 109.4 . . ? C75 C74 H74B 110.0 . . ? H74A C74 H74B 108.0 . . ? C74 C75 C76 112.6(13) . . ? C74 C75 H75A 108.1 . . ? C76 C75 H75A 107.4 . . ? C74 C75 H75B 110.0 . . ? C76 C75 H75B 110.5 . . ? H75A C75 H75B 108.0 . . ? C75 C76 H76A 110.5 . . ? C75 C76 H76B 110.5 . . ? H76A C76 H76B 109.5 . . ? C75 C76 H76C 107.4 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? O4 C77 C78 110.5(7) . . ? O4 C77 H77A 109.6 . . ? C78 C77 H77A 109.2 . . ? O4 C77 H77B 109.5 . . ? C78 C77 H77B 109.9 . . ? H77A C77 H77B 108.1 . . ? C77 C78 C79 114.7(11) . . ? C77 C78 H78A 109.0 . . ? C79 C78 H78A 108.3 . . ? C77 C78 H78B 108.8 . . ? C79 C78 H78B 108.0 . . ? H78A C78 H78B 107.6 . . ? C78 C79 C80 122.7(17) . . ? C78 C79 H79A 105.8 . . ? C80 C79 H79A 105.0 . . ? C78 C79 H79B 107.0 . . ? C80 C79 H79B 108.7 . . ? H79A C79 H79B 106.7 . . ? C79 C80 H80A 109.4 . . ? C79 C80 H80B 111.4 . . ? H80A C80 H80B 109.5 . . ? C79 C80 H80C 107.6 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? O5 C81 C82 107.2(7) . . ? O5 C81 H81A 110.2 . . ? C82 C81 H81A 110.4 . . ? O5 C81 H81B 110.3 . . ? C82 C81 H81B 110.2 . . ? H81A C81 H81B 108.5 . . ? C81 C82 C83 113.2(9) . . ? C81 C82 H82A 108.8 . . ? C83 C82 H82A 109.0 . . ? C81 C82 H82B 109.1 . . ? C83 C82 H82B 108.7 . . ? H82A C82 H82B 107.7 . . ? C82 C83 C84 110.8(12) . . ? C82 C83 H83A 109.7 . . ? C84 C83 H83A 109.7 . . ? C82 C83 H83B 109.3 . . ? C84 C83 H83B 109.3 . . ? H83A C83 H83B 108.1 . . ? C83 C84 H84A 109.6 . . ? C83 C84 H84B 109.2 . . ? H84A C84 H84B 109.5 . . ? C83 C84 H84C 109.6 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? O6 C85 C86 109.8(6) . . ? O6 C85 H85A 109.7 . . ? C86 C85 H85A 109.7 . . ? O6 C85 H85B 109.7 . . ? C86 C85 H85B 109.7 . . ? H85A C85 H85B 108.2 . . ? C85 C86 C87 117.6(9) . . ? C85 C86 H86A 107.8 . . ? C87 C86 H86A 107.6 . . ? C85 C86 H86B 108.0 . . ? C87 C86 H86B 108.2 . . ? H86A C86 H86B 107.2 . . ? C86 C87 C88 118.8(11) . . ? C86 C87 H87A 107.4 . . ? C88 C87 H87A 107.0 . . ? C86 C87 H87B 107.9 . . ? C88 C87 H87B 108.2 . . ? H87A C87 H87B 107.1 . . ? C87 C88 H88A 109.6 . . ? C87 C88 H88B 110.0 . . ? H88A C88 H88B 109.5 . . ? C87 C88 H88C 108.8 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.5 . . ? O7 C89 C90 112.1(7) . . ? O7 C89 H89A 109.0 . . ? C90 C89 H89A 109.4 . . ? O7 C89 H89B 109.1 . . ? C90 C89 H89B 109.2 . . ? H89A C89 H89B 107.9 . . ? C89 C90 C91 113.5(10) . . ? C89 C90 H90A 108.9 . . ? C91 C90 H90A 109.0 . . ? C89 C90 H90B 108.8 . . ? C91 C90 H90B 108.8 . . ? H90A C90 H90B 107.8 . . ? C90 C91 C92 116.6(13) . . ? C90 C91 H91A 108.2 . . ? C92 C91 H91A 108.7 . . ? C90 C91 H91B 108.0 . . ? C92 C91 H91B 107.6 . . ? H91A C91 H91B 107.3 . . ? C91 C92 H92A 109.5 . . ? C91 C92 H92B 108.9 . . ? H92A C92 H92B 109.5 . . ? C91 C92 H92C 110.0 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? O8 C93 C94 98.4(10) . . ? O8 C93 H93A 112.3 . . ? C94 C93 H93A 112.7 . . ? O8 C93 H93B 112.2 . . ? C94 C93 H93B 111.0 . . ? H93A C93 H93B 109.8 . . ? C95 C94 C93 117.1(18) . . ? C95 C94 H94A 110.0 . . ? C93 C94 H94A 109.0 . . ? C95 C94 H94B 105.6 . . ? C93 C94 H94B 107.1 . . ? H94A C94 H94B 107.4 . . ? C94 C95 C96 116(2) . . ? C94 C95 H95A 110.8 . . ? C96 C95 H95A 110.0 . . ? C94 C95 H95B 106.2 . . ? C96 C95 H95B 106.3 . . ? H95A C95 H95B 107.5 . . ? C95 C96 H96A 110.2 . . ? C95 C96 H96B 107.3 . . ? H96A C96 H96B 109.5 . . ? C95 C96 H96C 111.0 . . ? H96A C96 H96C 109.5 . . ? H96B C96 H96C 109.5 . . ? O9 C97 C98 114.0(8) . . ? O9 C97 H97A 108.8 . . ? C98 C97 H97A 108.5 . . ? O9 C97 H97B 108.8 . . ? C98 C97 H97B 108.9 . . ? H97A C97 H97B 107.7 . . ? C99 C98 C97 114.1(10) . . ? C99 C98 H98A 108.8 . . ? C97 C98 H98A 108.9 . . ? C99 C98 H98B 108.8 . . ? C97 C98 H98B 108.5 . . ? H98A C98 H98B 107.6 . . ? C98 C99 C100 110.5(12) . . ? C98 C99 H99A 109.6 . . ? C100 C99 H99A 109.5 . . ? C98 C99 H99B 109.6 . . ? C100 C99 H99B 109.5 . . ? H99A C99 H99B 108.1 . . ? C99 C100 H10A 109.5 . . ? C99 C100 H10B 109.5 . . ? H10A C100 H10B 109.5 . . ? C99 C100 H10C 109.5 . . ? H10A C100 H10C 109.5 . . ? H10B C100 H10C 109.5 . . ? O10 C101 C102 119.9(11) . . ? O10 C101 H10D 107.5 . . ? C102 C101 H10D 107.2 . . ? O10 C101 H10N 107.3 . . ? C102 C101 H10N 107.4 . . ? H10D C101 H10N 106.9 . . ? C101 C102 C103 92.0(14) . . ? C101 C102 H10E 113.4 . . ? C103 C102 H10E 113.4 . . ? C101 C102 H10F 113.1 . . ? C103 C102 H10F 113.3 . . ? H10E C102 H10F 110.6 . . ? C102 C103 C104 82.5(15) . . ? C102 C103 H10G 115.0 . . ? C104 C103 H10G 114.8 . . ? C102 C103 H10H 115.1 . . ? C104 C103 H10H 114.6 . . ? H10G C103 H10H 112.0 . . ? C103 C104 H10I 110.0 . . ? C103 C104 H10J 109.1 . . ? H10I C104 H10J 109.5 . . ? C103 C104 H10K 109.2 . . ? H10I C104 H10K 109.5 . . ? H10J C104 H10K 109.5 . . ? O11 C105 C106 109.0(6) . . ? O11 C105 H10L 110.0 . . ? C106 C105 H10L 110.0 . . ? O11 C105 H10M 109.8 . . ? C106 C105 H10M 109.7 . . ? H10L C105 H10M 108.3 . . ? C107 C106 C105 118.6(9) . . ? C107 C106 H10O 107.5 . . ? C105 C106 H10O 107.6 . . ? C107 C106 H10U 107.7 . . ? C105 C106 H10U 107.8 . . ? H10O C106 H10U 107.1 . . ? C106 C107 C108 117.1(11) . . ? C106 C107 H10V 107.9 . . ? C108 C107 H10V 108.0 . . ? C106 C107 H10W 108.1 . . ? C108 C107 H10W 108.1 . . ? H10V C107 H10W 107.2 . . ? C107 C108 H10P 109.3 . . ? C107 C108 H10Q 109.6 . . ? H10P C108 H10Q 109.5 . . ? C107 C108 H10R 109.5 . . ? H10P C108 H10R 109.5 . . ? H10Q C108 H10R 109.5 . . ? O12 C109 C110 107.6(10) . . ? O12 C109 H10S 110.3 . . ? C110 C109 H10S 109.8 . . ? O12 C109 H10T 110.0 . . ? C110 C109 H10T 110.7 . . ? H10S C109 H10T 108.4 . . ? C109 C110 C111 119.8(14) . . ? C109 C110 H11A 107.1 . . ? C111 C110 H11A 108.3 . . ? C109 C110 H11B 107.8 . . ? C111 C110 H11B 106.3 . . ? H11A C110 H11B 106.9 . . ? C110 C111 C112 119(2) . . ? C110 C111 H11R 108.7 . . ? C112 C111 H11R 109.5 . . ? C110 C111 H11S 107.0 . . ? C112 C111 H11S 104.9 . . ? H11R C111 H11S 107.0 . . ? C111 C112 H11C 110.2 . . ? C111 C112 H11D 106.7 . . ? H11C C112 H11D 109.5 . . ? C111 C112 H11E 111.4 . . ? H11C C112 H11E 109.5 . . ? H11D C112 H11E 109.5 . . ? O13 C113 C114 107.5(6) . . ? O13 C113 H11F 110.2 . . ? C114 C113 H11F 110.0 . . ? O13 C113 H11G 110.2 . . ? C114 C113 H11G 110.3 . . ? H11F C113 H11G 108.5 . . ? C115 C114 C113 113.8(9) . . ? C115 C114 H11H 108.9 . . ? C113 C114 H11H 108.6 . . ? C115 C114 H11I 108.7 . . ? C113 C114 H11I 108.9 . . ? H11H C114 H11I 107.7 . . ? C114 C115 C116 114.5(11) . . ? C114 C115 H11J 108.7 . . ? C116 C115 H11J 109.0 . . ? C114 C115 H11K 108.5 . . ? C116 C115 H11K 108.4 . . ? H11J C115 H11K 107.6 . . ? C115 C116 H11L 109.4 . . ? C115 C116 H11M 109.2 . . ? H11L C116 H11M 109.5 . . ? C115 C116 H11N 109.9 . . ? H11L C116 H11N 109.5 . . ? H11M C116 H11N 109.5 . . ? O14 C117 C118 110.6(7) . . ? O14 C117 H11O 109.3 . . ? C118 C117 H11O 109.5 . . ? O14 C117 H11P 109.6 . . ? C118 C117 H11P 109.6 . . ? H11O C117 H11P 108.1 . . ? C117 C118 C119 119.5(11) . . ? C117 C118 H11Q 107.1 . . ? C119 C118 H11Q 106.7 . . ? C117 C118 H11V 107.7 . . ? C119 C118 H11V 108.2 . . ? H11Q C118 H11V 107.0 . . ? C118 C119 C120 119.1(14) . . ? C118 C119 H11T 106.9 . . ? C120 C119 H11T 107.7 . . ? C118 C119 H11U 108.1 . . ? C120 C119 H11U 107.6 . . ? H11T C119 H11U 106.9 . . ? C119 C120 H12A 108.9 . . ? C119 C120 H12B 109.7 . . ? H12A C120 H12B 109.5 . . ? C119 C120 H12C 109.8 . . ? H12A C120 H12C 109.5 . . ? H12B C120 H12C 109.5 . . ? O15 C121 C122 108.9(6) . . ? O15 C121 H12D 110.0 . . ? C122 C121 H12D 110.0 . . ? O15 C121 H12E 109.8 . . ? C122 C121 H12E 109.9 . . ? H12D C121 H12E 108.3 . . ? C123 C122 C121 113.2(6) . . ? C123 C122 H12F 108.9 . . ? C121 C122 H12F 109.0 . . ? C123 C122 H12G 108.9 . . ? C121 C122 H12G 109.0 . . ? H12F C122 H12G 107.7 . . ? C122 C123 C124 113.8(7) . . ? C122 C123 H12H 108.8 . . ? C124 C123 H12H 108.8 . . ? C122 C123 H12I 108.8 . . ? C124 C123 H12I 108.6 . . ? H12H C123 H12I 107.7 . . ? C123 C124 H12J 109.7 . . ? C123 C124 H12K 109.2 . . ? H12J C124 H12K 109.5 . . ? C123 C124 H12L 109.5 . . ? H12J C124 H12L 109.5 . . ? H12K C124 H12L 109.5 . . ? O16 C125 C126 127.0(12) . . ? O16 C125 H12M 104.6 . . ? C126 C125 H12M 110.0 . . ? O16 C125 H12U 104.8 . . ? C126 C125 H12U 103.1 . . ? H12M C125 H12U 105.7 . . ? C127 C126 C125 92.4(19) . . ? C127 C126 H12N 103.2 . . ? C125 C126 H12N 108.2 . . ? C127 C126 H12O 122.5 . . ? C125 C126 H12O 117.8 . . ? H12N C126 H12O 110.6 . . ? C126 C127 C128 87(2) . . ? C126 C127 H12P 104.2 . . ? C128 C127 H12P 107.6 . . ? C126 C127 H12Q 123.8 . . ? C128 C127 H12Q 119.3 . . ? H12P C127 H12Q 111.3 . . ? C127 C128 H12R 110.9 . . ? C127 C128 H12S 114.3 . . ? H12R C128 H12S 109.5 . . ? C127 C128 H12T 103.1 . . ? H12R C128 H12T 109.5 . . ? H12S C128 H12T 109.4 . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.747 _refine_diff_density_min -0.523 _refine_diff_density_rms 0.093