# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2009 data_global _journal_name_full 'New J.Chem.' _journal_coden_Cambridge 0440 _publ_contact_author_name 'Zhang, Jian-Jun' _publ_contact_author_email jjzhang6@126.com _publ_section_title ; Crystal Structures, Luminescent and Thermal Properties of a New Series of Lanthanide Complexes with 4-Ethylbenzoic Acid ; loop_ _publ_author_name 'Jian-Jun Zhang' 'Hongmei Ye' # Attachment '- bo87-complex 5.cif' data_bo87 _database_code_depnum_ccdc_archive 'CCDC 711418' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C78 H70 Dy2 N4 O12' _chemical_formula_weight 1580.38 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' Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.0098(13) _cell_length_b 23.815(3) _cell_length_c 13.7457(18) _cell_angle_alpha 90.00 _cell_angle_beta 93.593(2) _cell_angle_gamma 90.00 _cell_volume 3270.3(7) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 10878 _cell_measurement_theta_min 3.09 _cell_measurement_theta_max 27.50 _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.605 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1588 _exptl_absorpt_coefficient_mu 2.337 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.5742 _exptl_absorpt_correction_T_max 0.6522 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type Saturn724+ _diffrn_measurement_method Multi-scan _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 26694 _diffrn_reflns_av_R_equivalents 0.0321 _diffrn_reflns_av_sigmaI/netI 0.0319 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.09 _diffrn_reflns_theta_max 27.49 _reflns_number_total 7385 _reflns_number_gt 6928 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens 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^)+(0.0378P)^2^+3.9860P] 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 7385 _refine_ls_number_parameters 436 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0337 _refine_ls_R_factor_gt 0.0302 _refine_ls_wR_factor_ref 0.0699 _refine_ls_wR_factor_gt 0.0676 _refine_ls_goodness_of_fit_ref 0.999 _refine_ls_restrained_S_all 0.999 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Dy1 Dy 0.446692(12) 0.591961(5) 0.598690(9) 0.00881(5) Uani 1 1 d . . . O1 O 0.2940(2) 0.60017(9) 0.72354(14) 0.0146(4) Uani 1 1 d . . . O2 O 0.4992(2) 0.57485(9) 0.77101(15) 0.0149(4) Uani 1 1 d . . . O3 O 0.2259(2) 0.59037(8) 0.51066(15) 0.0131(4) Uani 1 1 d . . . O4 O 0.3279(2) 0.67107(8) 0.53999(15) 0.0145(4) Uani 1 1 d . . . O5 O 0.5067(2) 0.58804(8) 0.43813(15) 0.0137(4) Uani 1 1 d . . . O6 O 0.5712(2) 0.50205(8) 0.39941(14) 0.0144(4) Uani 1 1 d . . . N1 N 0.5723(2) 0.67586(10) 0.66493(17) 0.0113(5) Uani 1 1 d . . . N2 N 0.6969(2) 0.57934(10) 0.61647(17) 0.0103(5) Uani 1 1 d . . . C1 C 0.2007(3) 0.56813(13) 0.9069(2) 0.0154(6) Uani 1 1 d . . . H1 H 0.1349 0.5748 0.8554 0.019 Uiso 1 1 calc R . . C2 C 0.1621(3) 0.55388(13) 0.9990(2) 0.0193(6) Uani 1 1 d . . . H2 H 0.0697 0.5501 1.0098 0.023 Uiso 1 1 calc R . . C3 C 0.2574(3) 0.54506(12) 1.0758(2) 0.0172(6) Uani 1 1 d . . . C4 C 0.3918(3) 0.55140(13) 1.0587(2) 0.0193(6) Uani 1 1 d . . . H4 H 0.4577 0.5466 1.1109 0.023 Uiso 1 1 calc R . . C5 C 0.4311(3) 0.56453(12) 0.9668(2) 0.0158(6) Uani 1 1 d . . . H5 H 0.5235 0.5680 0.9560 0.019 Uiso 1 1 calc R . . C6 C 0.3355(3) 0.57262(12) 0.8903(2) 0.0128(6) Uani 1 1 d . . . C7 C 0.3796(3) 0.58354(11) 0.7900(2) 0.0132(6) Uani 1 1 d . . . C8 C 0.2162(4) 0.53052(13) 1.1766(2) 0.0220(7) Uani 1 1 d . . . H8A H 0.2816 0.5039 1.2079 0.026 Uiso 1 1 calc R . . H8B H 0.1275 0.5120 1.1717 0.026 Uiso 1 1 calc R . . C9 C 0.2096(4) 0.58336(13) 1.2391(2) 0.0239(7) Uani 1 1 d . . . H9A H 0.2979 0.6012 1.2450 0.029 Uiso 1 1 calc R . . H9B H 0.1822 0.5732 1.3040 0.029 Uiso 1 1 calc R . . H9C H 0.1443 0.6096 1.2083 0.029 Uiso 1 1 calc R . . C10 C 0.0988(3) 0.73324(12) 0.4866(2) 0.0159(6) Uani 1 1 d . . . H10 H 0.1772 0.7525 0.5105 0.019 Uiso 1 1 calc R . . C11 C -0.0155(3) 0.76333(13) 0.4601(2) 0.0177(6) Uani 1 1 d . . . H11 H -0.0151 0.8030 0.4665 0.021 Uiso 1 1 calc R . . C12 C -0.1311(3) 0.73612(13) 0.4242(2) 0.0156(6) Uani 1 1 d . . . C13 C -0.1292(3) 0.67789(12) 0.4175(2) 0.0148(6) Uani 1 1 d . . . H13 H -0.2079 0.6586 0.3942 0.018 Uiso 1 1 calc R . . C14 C -0.0149(3) 0.64741(12) 0.4442(2) 0.0137(6) Uani 1 1 d . . . H14 H -0.0157 0.6076 0.4388 0.016 Uiso 1 1 calc R . . C15 C 0.1009(3) 0.67488(12) 0.4787(2) 0.0119(6) Uani 1 1 d . . . C16 C 0.2247(3) 0.64324(12) 0.5103(2) 0.0121(6) Uani 1 1 d . . . C17 C -0.2552(3) 0.76889(13) 0.3926(2) 0.0184(6) Uani 1 1 d . . . H17A H -0.2287 0.8072 0.3737 0.022 Uiso 1 1 calc R . . H17B H -0.2992 0.7507 0.3343 0.022 Uiso 1 1 calc R . . C18 C -0.3533(5) 0.7731(3) 0.4697(3) 0.0679(19) Uani 1 1 d . . . H18A H -0.3768 0.7353 0.4912 0.082 Uiso 1 1 calc R . . H18B H -0.4342 0.7923 0.4433 0.082 Uiso 1 1 calc R . . H18C H -0.3134 0.7943 0.5253 0.082 Uiso 1 1 calc R . . C19 C 0.7391(3) 0.54812(13) 0.2625(2) 0.0172(6) Uani 1 1 d . . . H19 H 0.7635 0.5123 0.2882 0.021 Uiso 1 1 calc R . . C20 C 0.8085(3) 0.57100(13) 0.1880(2) 0.0185(6) Uani 1 1 d . . . H20 H 0.8810 0.5507 0.1637 0.022 Uiso 1 1 calc R . . C21 C 0.7742(3) 0.62312(12) 0.1478(2) 0.0153(6) Uani 1 1 d . . . C22 C 0.6664(3) 0.65174(12) 0.1839(2) 0.0158(6) Uani 1 1 d . . . H22 H 0.6393 0.6868 0.1561 0.019 Uiso 1 1 calc R . . C23 C 0.5980(3) 0.62958(12) 0.2601(2) 0.0147(6) Uani 1 1 d . . . H23 H 0.5264 0.6501 0.2852 0.018 Uiso 1 1 calc R . . C24 C 0.6337(3) 0.57758(12) 0.2998(2) 0.0112(5) Uani 1 1 d . . . C25 C 0.5646(3) 0.55436(12) 0.3845(2) 0.0110(5) Uani 1 1 d . . . C26 C 0.8505(3) 0.64620(13) 0.0654(2) 0.0181(6) Uani 1 1 d . . . H26A H 0.9463 0.6364 0.0769 0.022 Uiso 1 1 calc R . . H26B H 0.8433 0.6877 0.0653 0.022 Uiso 1 1 calc R . . C27 C 0.8000(4) 0.62395(15) -0.0341(2) 0.0243(7) Uani 1 1 d . . . H27A H 0.8026 0.5828 -0.0335 0.029 Uiso 1 1 calc R . . H27B H 0.8572 0.6381 -0.0840 0.029 Uiso 1 1 calc R . . H27C H 0.7078 0.6366 -0.0488 0.029 Uiso 1 1 calc R . . C28 C 0.5113(3) 0.72286(12) 0.6909(2) 0.0148(6) Uani 1 1 d . . . H28 H 0.4171 0.7255 0.6783 0.018 Uiso 1 1 calc R . . C29 C 0.5780(3) 0.76816(12) 0.7353(2) 0.0159(6) Uani 1 1 d . . . H29 H 0.5303 0.8007 0.7528 0.019 Uiso 1 1 calc R . . C30 C 0.7141(3) 0.76497(12) 0.7534(2) 0.0170(6) Uani 1 1 d . . . H30 H 0.7616 0.7956 0.7834 0.020 Uiso 1 1 calc R . . C31 C 0.7831(3) 0.71659(12) 0.7275(2) 0.0138(6) Uani 1 1 d . . . C32 C 0.9248(3) 0.71060(13) 0.7423(2) 0.0170(6) Uani 1 1 d . . . H32 H 0.9761 0.7407 0.7704 0.020 Uiso 1 1 calc R . . C33 C 0.9874(3) 0.66324(13) 0.7173(2) 0.0167(6) Uani 1 1 d . . . H33 H 1.0819 0.6605 0.7278 0.020 Uiso 1 1 calc R . . C34 C 0.9134(3) 0.61698(12) 0.6750(2) 0.0126(6) Uani 1 1 d . . . C35 C 0.9750(3) 0.56697(12) 0.6461(2) 0.0138(6) Uani 1 1 d . . . H35 H 1.0692 0.5624 0.6555 0.017 Uiso 1 1 calc R . . C36 C 0.8972(3) 0.52504(12) 0.6044(2) 0.0140(6) Uani 1 1 d . . . H36 H 0.9370 0.4911 0.5843 0.017 Uiso 1 1 calc R . . C37 C 0.7594(3) 0.53254(12) 0.5916(2) 0.0127(6) Uani 1 1 d . . . H37 H 0.7070 0.5027 0.5637 0.015 Uiso 1 1 calc R . . C38 C 0.7734(3) 0.62146(12) 0.65784(19) 0.0107(5) Uani 1 1 d . . . C39 C 0.7065(3) 0.67223(12) 0.6838(2) 0.0112(5) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Dy1 0.00790(8) 0.00938(7) 0.00912(7) 0.00043(5) 0.00045(5) 0.00010(5) O1 0.0129(11) 0.0218(11) 0.0091(10) 0.0013(8) 0.0008(8) 0.0030(8) O2 0.0111(10) 0.0205(11) 0.0132(10) 0.0014(8) 0.0026(8) 0.0004(8) O3 0.0138(11) 0.0122(10) 0.0130(10) 0.0004(8) -0.0015(8) 0.0019(8) O4 0.0112(10) 0.0134(10) 0.0184(11) 0.0006(8) -0.0041(8) -0.0002(8) O5 0.0142(11) 0.0155(10) 0.0117(10) 0.0012(8) 0.0033(8) 0.0030(8) O6 0.0181(11) 0.0105(10) 0.0147(10) 0.0018(8) 0.0028(8) -0.0010(8) N1 0.0115(12) 0.0131(11) 0.0094(11) 0.0006(9) 0.0014(9) 0.0015(9) N2 0.0120(12) 0.0112(11) 0.0079(11) -0.0001(9) 0.0019(9) 0.0005(9) C1 0.0170(15) 0.0167(14) 0.0127(14) 0.0001(11) 0.0014(12) -0.0008(12) C2 0.0200(16) 0.0197(15) 0.0190(16) -0.0003(12) 0.0072(13) 0.0014(12) C3 0.0287(17) 0.0111(13) 0.0125(14) 0.0009(11) 0.0073(13) 0.0017(12) C4 0.0252(17) 0.0189(15) 0.0132(14) -0.0019(12) -0.0025(13) 0.0022(13) C5 0.0151(15) 0.0167(14) 0.0160(15) 0.0003(11) 0.0031(12) 0.0004(12) C6 0.0171(15) 0.0107(13) 0.0108(13) -0.0001(10) 0.0013(11) -0.0009(11) C7 0.0162(16) 0.0089(13) 0.0146(14) -0.0023(10) 0.0017(12) -0.0016(11) C8 0.0327(19) 0.0194(16) 0.0148(15) 0.0024(12) 0.0082(14) 0.0018(13) C9 0.035(2) 0.0205(16) 0.0172(16) -0.0007(12) 0.0070(14) 0.0021(14) C10 0.0158(15) 0.0155(14) 0.0160(14) -0.0034(11) -0.0028(12) -0.0019(12) C11 0.0175(16) 0.0139(14) 0.0212(16) -0.0007(12) -0.0027(13) 0.0039(12) C12 0.0144(15) 0.0178(15) 0.0145(14) 0.0021(11) 0.0002(12) 0.0042(12) C13 0.0118(15) 0.0168(14) 0.0154(14) 0.0045(11) -0.0027(11) -0.0009(11) C14 0.0156(15) 0.0107(13) 0.0145(14) 0.0024(11) -0.0012(11) -0.0013(11) C15 0.0136(14) 0.0134(13) 0.0085(13) -0.0009(10) -0.0009(11) 0.0028(11) C16 0.0126(14) 0.0173(14) 0.0066(12) -0.0004(10) 0.0016(11) -0.0004(11) C17 0.0133(15) 0.0177(15) 0.0238(16) 0.0011(12) -0.0018(12) 0.0057(12) C18 0.055(3) 0.120(5) 0.031(2) 0.026(3) 0.018(2) 0.066(3) C19 0.0179(16) 0.0125(14) 0.0218(16) 0.0007(11) 0.0056(13) 0.0004(11) C20 0.0188(16) 0.0154(14) 0.0221(16) 0.0015(12) 0.0084(13) 0.0041(12) C21 0.0165(15) 0.0165(14) 0.0127(14) 0.0001(11) 0.0003(12) -0.0028(12) C22 0.0172(15) 0.0155(14) 0.0145(14) 0.0040(11) -0.0010(12) -0.0001(12) C23 0.0113(14) 0.0173(14) 0.0155(14) 0.0022(11) -0.0003(11) -0.0005(11) C24 0.0117(14) 0.0105(13) 0.0111(13) -0.0003(10) -0.0013(11) -0.0031(10) C25 0.0074(13) 0.0133(13) 0.0120(13) 0.0021(10) -0.0019(11) -0.0026(10) C26 0.0167(16) 0.0223(16) 0.0156(15) 0.0039(12) 0.0033(12) -0.0020(12) C27 0.0285(19) 0.0267(18) 0.0183(16) 0.0015(13) 0.0047(14) -0.0062(14) C28 0.0139(15) 0.0167(14) 0.0142(14) -0.0002(11) 0.0044(11) 0.0032(11) C29 0.0190(16) 0.0133(14) 0.0159(14) -0.0008(11) 0.0036(12) 0.0024(12) C30 0.0200(16) 0.0148(14) 0.0159(14) -0.0006(11) -0.0011(12) -0.0029(12) C31 0.0151(15) 0.0128(13) 0.0133(14) 0.0020(11) 0.0001(11) 0.0003(11) C32 0.0130(15) 0.0190(15) 0.0184(15) -0.0024(12) -0.0027(12) -0.0068(12) C33 0.0098(15) 0.0217(15) 0.0180(15) 0.0046(12) -0.0038(12) -0.0026(12) C34 0.0115(14) 0.0153(14) 0.0109(13) 0.0032(11) 0.0004(11) 0.0004(11) C35 0.0093(14) 0.0177(14) 0.0147(14) 0.0053(11) 0.0023(11) 0.0022(11) C36 0.0150(15) 0.0139(14) 0.0134(14) 0.0000(11) 0.0032(11) 0.0044(11) C37 0.0158(15) 0.0118(13) 0.0106(13) -0.0003(10) 0.0005(11) -0.0006(11) C38 0.0100(14) 0.0137(13) 0.0081(12) 0.0018(10) -0.0004(10) -0.0037(11) C39 0.0102(14) 0.0139(13) 0.0096(13) 0.0015(10) 0.0006(11) -0.0003(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 Dy1 O6 2.246(2) 3_666 ? Dy1 O5 2.325(2) . ? Dy1 O4 2.344(2) . ? Dy1 O1 2.377(2) . ? Dy1 O2 2.428(2) . ? Dy1 O3 2.453(2) . ? Dy1 N1 2.502(2) . ? Dy1 N2 2.519(2) . ? Dy1 C16 2.751(3) . ? Dy1 C7 2.762(3) . ? O1 C7 1.276(4) . ? O2 C7 1.258(4) . ? O3 C16 1.259(3) . ? O4 C16 1.274(3) . ? O5 C25 1.255(3) . ? O6 C25 1.264(3) . ? O6 Dy1 2.246(2) 3_666 ? N1 C28 1.334(4) . ? N1 C39 1.355(4) . ? N2 C37 1.333(4) . ? N2 C38 1.364(4) . ? C1 C6 1.386(4) . ? C1 C2 1.389(4) . ? C1 H1 0.9500 . ? C2 C3 1.394(5) . ? C2 H2 0.9500 . ? C3 C4 1.389(5) . ? C3 C8 1.511(4) . ? C4 C5 1.381(4) . ? C4 H4 0.9500 . ? C5 C6 1.391(4) . ? C5 H5 0.9500 . ? C6 C7 1.496(4) . ? C8 C9 1.527(4) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.379(4) . ? C10 C15 1.394(4) . ? C10 H10 0.9500 . ? C11 C12 1.390(4) . ? C11 H11 0.9500 . ? C12 C13 1.390(4) . ? C12 C17 1.507(4) . ? C13 C14 1.385(4) . ? C13 H13 0.9500 . ? C14 C15 1.388(4) . ? C14 H14 0.9500 . ? C15 C16 1.491(4) . ? C17 C18 1.493(5) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.385(4) . ? C19 C24 1.392(4) . ? C19 H19 0.9500 . ? C20 C21 1.393(4) . ? C20 H20 0.9500 . ? C21 C22 1.394(4) . ? C21 C26 1.509(4) . ? C22 C23 1.391(4) . ? C22 H22 0.9500 . ? C23 C24 1.391(4) . ? C23 H23 0.9500 . ? C24 C25 1.497(4) . ? C26 C27 1.523(4) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C29 1.390(4) . ? C28 H28 0.9500 . ? C29 C30 1.371(4) . ? C29 H29 0.9500 . ? C30 C31 1.400(4) . ? C30 H30 0.9500 . ? C31 C39 1.417(4) . ? C31 C32 1.427(4) . ? C32 C33 1.345(4) . ? C32 H32 0.9500 . ? C33 C34 1.430(4) . ? C33 H33 0.9500 . ? C34 C35 1.410(4) . ? C34 C38 1.410(4) . ? C35 C36 1.371(4) . ? C35 H35 0.9500 . ? C36 C37 1.390(4) . ? C36 H36 0.9500 . ? C37 H37 0.9500 . ? C38 C39 1.438(4) . ? 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 O6 Dy1 O5 89.80(7) 3_666 . ? O6 Dy1 O4 140.02(7) 3_666 . ? O5 Dy1 O4 82.02(7) . . ? O6 Dy1 O1 91.05(7) 3_666 . ? O5 Dy1 O1 154.79(7) . . ? O4 Dy1 O1 81.21(7) . . ? O6 Dy1 O2 80.44(7) 3_666 . ? O5 Dy1 O2 150.02(7) . . ? O4 Dy1 O2 123.00(7) . . ? O1 Dy1 O2 54.48(7) . . ? O6 Dy1 O3 85.44(7) 3_666 . ? O5 Dy1 O3 79.02(7) . . ? O4 Dy1 O3 54.60(7) . . ? O1 Dy1 O3 75.94(7) . . ? O2 Dy1 O3 127.72(7) . . ? O6 Dy1 N1 146.14(7) 3_666 . ? O5 Dy1 N1 102.93(7) . . ? O4 Dy1 N1 73.48(7) . . ? O1 Dy1 N1 90.16(7) . . ? O2 Dy1 N1 72.90(7) . . ? O3 Dy1 N1 127.49(7) . . ? O6 Dy1 N2 87.67(7) 3_666 . ? O5 Dy1 N2 76.88(7) . . ? O4 Dy1 N2 127.52(7) . . ? O1 Dy1 N2 128.33(7) . . ? O2 Dy1 N2 74.48(7) . . ? O3 Dy1 N2 154.92(7) . . ? N1 Dy1 N2 65.55(8) . . ? O6 Dy1 C16 112.64(8) 3_666 . ? O5 Dy1 C16 81.26(8) . . ? O4 Dy1 C16 27.49(8) . . ? O1 Dy1 C16 75.18(8) . . ? O2 Dy1 C16 128.66(7) . . ? O3 Dy1 C16 27.24(7) . . ? N1 Dy1 C16 100.36(8) . . ? N2 Dy1 C16 150.05(8) . . ? O6 Dy1 C7 83.82(8) 3_666 . ? O5 Dy1 C7 173.48(8) . . ? O4 Dy1 C7 103.75(8) . . ? O1 Dy1 C7 27.45(8) . . ? O2 Dy1 C7 27.09(8) . . ? O3 Dy1 C7 101.72(8) . . ? N1 Dy1 C7 81.84(8) . . ? N2 Dy1 C7 101.46(8) . . ? C16 Dy1 C7 102.41(8) . . ? C7 O1 Dy1 93.37(17) . . ? C7 O2 Dy1 91.42(17) . . ? C16 O3 Dy1 89.70(17) . . ? C16 O4 Dy1 94.36(17) . . ? C25 O5 Dy1 137.66(18) . . ? C25 O6 Dy1 168.87(19) . 3_666 ? C28 N1 C39 117.8(3) . . ? C28 N1 Dy1 122.65(19) . . ? C39 N1 Dy1 119.24(18) . . ? C37 N2 C38 117.5(2) . . ? C37 N2 Dy1 123.69(19) . . ? C38 N2 Dy1 118.76(18) . . ? C6 C1 C2 119.9(3) . . ? C6 C1 H1 120.1 . . ? C2 C1 H1 120.1 . . ? C1 C2 C3 120.7(3) . . ? C1 C2 H2 119.7 . . ? C3 C2 H2 119.7 . . ? C4 C3 C2 118.7(3) . . ? C4 C3 C8 120.2(3) . . ? C2 C3 C8 121.1(3) . . ? C5 C4 C3 120.9(3) . . ? C5 C4 H4 119.6 . . ? C3 C4 H4 119.6 . . ? C4 C5 C6 120.1(3) . . ? C4 C5 H5 120.0 . . ? C6 C5 H5 120.0 . . ? C1 C6 C5 119.7(3) . . ? C1 C6 C7 120.8(3) . . ? C5 C6 C7 119.5(3) . . ? O2 C7 O1 120.4(3) . . ? O2 C7 C6 120.2(3) . . ? O1 C7 C6 119.4(3) . . ? O2 C7 Dy1 61.49(15) . . ? O1 C7 Dy1 59.18(15) . . ? C6 C7 Dy1 173.3(2) . . ? C3 C8 C9 110.5(3) . . ? C3 C8 H8A 109.5 . . ? C9 C8 H8A 109.5 . . ? C3 C8 H8B 109.5 . . ? C9 C8 H8B 109.5 . . ? H8A C8 H8B 108.1 . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C11 C10 C15 120.9(3) . . ? C11 C10 H10 119.5 . . ? C15 C10 H10 119.5 . . ? C10 C11 C12 120.7(3) . . ? C10 C11 H11 119.7 . . ? C12 C11 H11 119.7 . . ? C11 C12 C13 118.3(3) . . ? C11 C12 C17 120.9(3) . . ? C13 C12 C17 120.8(3) . . ? C14 C13 C12 121.3(3) . . ? C14 C13 H13 119.3 . . ? C12 C13 H13 119.3 . . ? C13 C14 C15 120.1(3) . . ? C13 C14 H14 119.9 . . ? C15 C14 H14 119.9 . . ? C14 C15 C10 118.7(3) . . ? C14 C15 C16 121.5(3) . . ? C10 C15 C16 119.8(3) . . ? O3 C16 O4 120.8(3) . . ? O3 C16 C15 120.9(3) . . ? O4 C16 C15 118.3(3) . . ? O3 C16 Dy1 63.06(15) . . ? O4 C16 Dy1 58.15(14) . . ? C15 C16 Dy1 170.49(19) . . ? C18 C17 C12 113.3(3) . . ? C18 C17 H17A 108.9 . . ? C12 C17 H17A 108.9 . . ? C18 C17 H17B 108.9 . . ? C12 C17 H17B 108.9 . . ? H17A C17 H17B 107.7 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C19 C24 120.1(3) . . ? C20 C19 H19 120.0 . . ? C24 C19 H19 120.0 . . ? C19 C20 C21 121.5(3) . . ? C19 C20 H20 119.3 . . ? C21 C20 H20 119.3 . . ? C20 C21 C22 118.2(3) . . ? C20 C21 C26 119.9(3) . . ? C22 C21 C26 121.9(3) . . ? C23 C22 C21 120.7(3) . . ? C23 C22 H22 119.6 . . ? C21 C22 H22 119.6 . . ? C22 C23 C24 120.5(3) . . ? C22 C23 H23 119.8 . . ? C24 C23 H23 119.8 . . ? C23 C24 C19 119.1(3) . . ? C23 C24 C25 120.9(3) . . ? C19 C24 C25 119.9(3) . . ? O5 C25 O6 123.8(3) . . ? O5 C25 C24 118.3(2) . . ? O6 C25 C24 117.9(3) . . ? C21 C26 C27 113.1(3) . . ? C21 C26 H26A 109.0 . . ? C27 C26 H26A 109.0 . . ? C21 C26 H26B 109.0 . . ? C27 C26 H26B 109.0 . . ? H26A C26 H26B 107.8 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N1 C28 C29 123.6(3) . . ? N1 C28 H28 118.2 . . ? C29 C28 H28 118.2 . . ? C30 C29 C28 118.8(3) . . ? C30 C29 H29 120.6 . . ? C28 C29 H29 120.6 . . ? C29 C30 C31 120.0(3) . . ? C29 C30 H30 120.0 . . ? C31 C30 H30 120.0 . . ? C30 C31 C39 117.3(3) . . ? C30 C31 C32 123.2(3) . . ? C39 C31 C32 119.5(3) . . ? C33 C32 C31 121.5(3) . . ? C33 C32 H32 119.3 . . ? C31 C32 H32 119.3 . . ? C32 C33 C34 120.8(3) . . ? C32 C33 H33 119.6 . . ? C34 C33 H33 119.6 . . ? C35 C34 C38 117.7(3) . . ? C35 C34 C33 122.7(3) . . ? C38 C34 C33 119.6(3) . . ? C36 C35 C34 119.1(3) . . ? C36 C35 H35 120.5 . . ? C34 C35 H35 120.5 . . ? C35 C36 C37 119.5(3) . . ? C35 C36 H36 120.2 . . ? C37 C36 H36 120.2 . . ? N2 C37 C36 123.6(3) . . ? N2 C37 H37 118.2 . . ? C36 C37 H37 118.2 . . ? N2 C38 C34 122.7(3) . . ? N2 C38 C39 117.6(2) . . ? C34 C38 C39 119.7(3) . . ? N1 C39 C31 122.5(3) . . ? N1 C39 C38 118.5(2) . . ? C31 C39 C38 118.9(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O6 Dy1 O1 C7 74.39(17) 3_666 . . . ? O5 Dy1 O1 C7 166.15(17) . . . . ? O4 Dy1 O1 C7 -145.02(17) . . . . ? O2 Dy1 O1 C7 -3.06(15) . . . . ? O3 Dy1 O1 C7 159.43(17) . . . . ? N1 Dy1 O1 C7 -71.76(17) . . . . ? N2 Dy1 O1 C7 -13.5(2) . . . . ? C16 Dy1 O1 C7 -172.44(18) . . . . ? O6 Dy1 O2 C7 -95.13(17) 3_666 . . . ? O5 Dy1 O2 C7 -167.72(16) . . . . ? O4 Dy1 O2 C7 49.66(18) . . . . ? O1 Dy1 O2 C7 3.10(15) . . . . ? O3 Dy1 O2 C7 -18.56(19) . . . . ? N1 Dy1 O2 C7 105.99(17) . . . . ? N2 Dy1 O2 C7 174.64(18) . . . . ? C16 Dy1 O2 C7 16.3(2) . . . . ? O6 Dy1 O3 C16 177.09(17) 3_666 . . . ? O5 Dy1 O3 C16 -92.23(17) . . . . ? O4 Dy1 O3 C16 -4.27(15) . . . . ? O1 Dy1 O3 C16 84.85(17) . . . . ? O2 Dy1 O3 C16 102.89(17) . . . . ? N1 Dy1 O3 C16 5.7(2) . . . . ? N2 Dy1 O3 C16 -108.4(2) . . . . ? C7 Dy1 O3 C16 94.38(17) . . . . ? O6 Dy1 O4 C16 6.4(2) 3_666 . . . ? O5 Dy1 O4 C16 86.40(17) . . . . ? O1 Dy1 O4 C16 -74.71(16) . . . . ? O2 Dy1 O4 C16 -111.44(16) . . . . ? O3 Dy1 O4 C16 4.24(15) . . . . ? N1 Dy1 O4 C16 -167.50(18) . . . . ? N2 Dy1 O4 C16 153.02(15) . . . . ? C7 Dy1 O4 C16 -90.50(17) . . . . ? O6 Dy1 O5 C25 -29.3(3) 3_666 . . . ? O4 Dy1 O5 C25 -170.0(3) . . . . ? O1 Dy1 O5 C25 -121.3(3) . . . . ? O2 Dy1 O5 C25 40.9(3) . . . . ? O3 Dy1 O5 C25 -114.7(3) . . . . ? N1 Dy1 O5 C25 119.0(3) . . . . ? N2 Dy1 O5 C25 58.4(3) . . . . ? C16 Dy1 O5 C25 -142.2(3) . . . . ? C7 Dy1 O5 C25 -17.6(8) . . . . ? O6 Dy1 N1 C28 -137.7(2) 3_666 . . . ? O5 Dy1 N1 C28 112.7(2) . . . . ? O4 Dy1 N1 C28 35.2(2) . . . . ? O1 Dy1 N1 C28 -45.6(2) . . . . ? O2 Dy1 N1 C28 -98.1(2) . . . . ? O3 Dy1 N1 C28 26.7(3) . . . . ? N2 Dy1 N1 C28 -178.4(2) . . . . ? C16 Dy1 N1 C28 29.4(2) . . . . ? C7 Dy1 N1 C28 -71.8(2) . . . . ? O6 Dy1 N1 C39 36.1(3) 3_666 . . . ? O5 Dy1 N1 C39 -73.5(2) . . . . ? O4 Dy1 N1 C39 -151.0(2) . . . . ? O1 Dy1 N1 C39 128.3(2) . . . . ? O2 Dy1 N1 C39 75.8(2) . . . . ? O3 Dy1 N1 C39 -159.44(18) . . . . ? N2 Dy1 N1 C39 -4.59(19) . . . . ? C16 Dy1 N1 C39 -156.8(2) . . . . ? C7 Dy1 N1 C39 102.0(2) . . . . ? O6 Dy1 N2 C37 22.4(2) 3_666 . . . ? O5 Dy1 N2 C37 -68.0(2) . . . . ? O4 Dy1 N2 C37 -136.9(2) . . . . ? O1 Dy1 N2 C37 111.9(2) . . . . ? O2 Dy1 N2 C37 103.1(2) . . . . ? O3 Dy1 N2 C37 -51.7(3) . . . . ? N1 Dy1 N2 C37 -179.0(2) . . . . ? C16 Dy1 N2 C37 -112.1(2) . . . . ? C7 Dy1 N2 C37 105.6(2) . . . . ? O6 Dy1 N2 C38 -154.5(2) 3_666 . . . ? O5 Dy1 N2 C38 115.2(2) . . . . ? O4 Dy1 N2 C38 46.2(2) . . . . ? O1 Dy1 N2 C38 -65.0(2) . . . . ? O2 Dy1 N2 C38 -73.78(19) . . . . ? O3 Dy1 N2 C38 131.5(2) . . . . ? N1 Dy1 N2 C38 4.16(18) . . . . ? C16 Dy1 N2 C38 71.0(3) . . . . ? C7 Dy1 N2 C38 -71.3(2) . . . . ? C6 C1 C2 C3 1.3(5) . . . . ? C1 C2 C3 C4 0.7(5) . . . . ? C1 C2 C3 C8 178.9(3) . . . . ? C2 C3 C4 C5 -1.9(5) . . . . ? C8 C3 C4 C5 179.8(3) . . . . ? C3 C4 C5 C6 1.2(5) . . . . ? C2 C1 C6 C5 -2.0(4) . . . . ? C2 C1 C6 C7 175.2(3) . . . . ? C4 C5 C6 C1 0.8(4) . . . . ? C4 C5 C6 C7 -176.5(3) . . . . ? Dy1 O2 C7 O1 -5.5(3) . . . . ? Dy1 O2 C7 C6 172.5(2) . . . . ? Dy1 O1 C7 O2 5.6(3) . . . . ? Dy1 O1 C7 C6 -172.4(2) . . . . ? C1 C6 C7 O2 -163.6(3) . . . . ? C5 C6 C7 O2 13.7(4) . . . . ? C1 C6 C7 O1 14.4(4) . . . . ? C5 C6 C7 O1 -168.3(3) . . . . ? C1 C6 C7 Dy1 -61.3(19) . . . . ? C5 C6 C7 Dy1 116.0(18) . . . . ? O6 Dy1 C7 O2 81.08(16) 3_666 . . . ? O5 Dy1 C7 O2 69.3(7) . . . . ? O4 Dy1 C7 O2 -138.84(16) . . . . ? O1 Dy1 C7 O2 -174.5(3) . . . . ? O3 Dy1 C7 O2 165.10(16) . . . . ? N1 Dy1 C7 O2 -68.16(16) . . . . ? N2 Dy1 C7 O2 -5.27(17) . . . . ? C16 Dy1 C7 O2 -167.04(16) . . . . ? O6 Dy1 C7 O1 -104.39(16) 3_666 . . . ? O5 Dy1 C7 O1 -116.2(7) . . . . ? O4 Dy1 C7 O1 35.69(17) . . . . ? O2 Dy1 C7 O1 174.5(3) . . . . ? O3 Dy1 C7 O1 -20.37(17) . . . . ? N1 Dy1 C7 O1 106.37(17) . . . . ? N2 Dy1 C7 O1 169.26(16) . . . . ? C16 Dy1 C7 O1 7.48(17) . . . . ? O6 Dy1 C7 C6 -24.9(18) 3_666 . . . ? O5 Dy1 C7 C6 -37(2) . . . . ? O4 Dy1 C7 C6 115.2(18) . . . . ? O1 Dy1 C7 C6 79.5(18) . . . . ? O2 Dy1 C7 C6 -106.0(19) . . . . ? O3 Dy1 C7 C6 59.1(18) . . . . ? N1 Dy1 C7 C6 -174.2(18) . . . . ? N2 Dy1 C7 C6 -111.3(18) . . . . ? C16 Dy1 C7 C6 86.9(18) . . . . ? C4 C3 C8 C9 83.3(4) . . . . ? C2 C3 C8 C9 -94.9(4) . . . . ? C15 C10 C11 C12 -0.5(5) . . . . ? C10 C11 C12 C13 1.2(5) . . . . ? C10 C11 C12 C17 -178.3(3) . . . . ? C11 C12 C13 C14 -1.1(5) . . . . ? C17 C12 C13 C14 178.4(3) . . . . ? C12 C13 C14 C15 0.2(4) . . . . ? C13 C14 C15 C10 0.5(4) . . . . ? C13 C14 C15 C16 178.5(3) . . . . ? C11 C10 C15 C14 -0.3(4) . . . . ? C11 C10 C15 C16 -178.4(3) . . . . ? Dy1 O3 C16 O4 7.5(3) . . . . ? Dy1 O3 C16 C15 -170.1(2) . . . . ? Dy1 O4 C16 O3 -7.8(3) . . . . ? Dy1 O4 C16 C15 169.8(2) . . . . ? C14 C15 C16 O3 -3.3(4) . . . . ? C10 C15 C16 O3 174.7(3) . . . . ? C14 C15 C16 O4 179.0(3) . . . . ? C10 C15 C16 O4 -3.0(4) . . . . ? C14 C15 C16 Dy1 -115.6(12) . . . . ? C10 C15 C16 Dy1 62.4(13) . . . . ? O6 Dy1 C16 O3 -3.14(18) 3_666 . . . ? O5 Dy1 C16 O3 82.96(16) . . . . ? O4 Dy1 C16 O3 172.4(3) . . . . ? O1 Dy1 C16 O3 -88.00(16) . . . . ? O2 Dy1 C16 O3 -99.07(17) . . . . ? N1 Dy1 C16 O3 -175.39(16) . . . . ? N2 Dy1 C16 O3 126.32(18) . . . . ? C7 Dy1 C16 O3 -91.56(17) . . . . ? O6 Dy1 C16 O4 -175.58(15) 3_666 . . . ? O5 Dy1 C16 O4 -89.48(16) . . . . ? O1 Dy1 C16 O4 99.57(17) . . . . ? O2 Dy1 C16 O4 88.49(18) . . . . ? O3 Dy1 C16 O4 -172.4(3) . . . . ? N1 Dy1 C16 O4 12.17(17) . . . . ? N2 Dy1 C16 O4 -46.1(2) . . . . ? C7 Dy1 C16 O4 96.01(17) . . . . ? O6 Dy1 C16 C15 114.0(12) 3_666 . . . ? O5 Dy1 C16 C15 -159.9(12) . . . . ? O4 Dy1 C16 C15 -70.5(12) . . . . ? O1 Dy1 C16 C15 29.1(12) . . . . ? O2 Dy1 C16 C15 18.0(13) . . . . ? O3 Dy1 C16 C15 117.1(13) . . . . ? N1 Dy1 C16 C15 -58.3(12) . . . . ? N2 Dy1 C16 C15 -116.6(12) . . . . ? C7 Dy1 C16 C15 25.5(13) . . . . ? C11 C12 C17 C18 -96.1(4) . . . . ? C13 C12 C17 C18 84.4(4) . . . . ? C24 C19 C20 C21 -0.8(5) . . . . ? C19 C20 C21 C22 -0.8(5) . . . . ? C19 C20 C21 C26 -178.9(3) . . . . ? C20 C21 C22 C23 2.1(4) . . . . ? C26 C21 C22 C23 -179.8(3) . . . . ? C21 C22 C23 C24 -1.8(4) . . . . ? C22 C23 C24 C19 0.2(4) . . . . ? C22 C23 C24 C25 177.5(3) . . . . ? C20 C19 C24 C23 1.1(5) . . . . ? C20 C19 C24 C25 -176.2(3) . . . . ? Dy1 O5 C25 O6 24.0(4) . . . . ? Dy1 O5 C25 C24 -153.9(2) . . . . ? Dy1 O6 C25 O5 106.1(10) 3_666 . . . ? Dy1 O6 C25 C24 -76.0(10) 3_666 . . . ? C23 C24 C25 O5 -22.4(4) . . . . ? C19 C24 C25 O5 154.8(3) . . . . ? C23 C24 C25 O6 159.5(3) . . . . ? C19 C24 C25 O6 -23.2(4) . . . . ? C20 C21 C26 C27 83.5(4) . . . . ? C22 C21 C26 C27 -94.5(4) . . . . ? C39 N1 C28 C29 0.5(4) . . . . ? Dy1 N1 C28 C29 174.4(2) . . . . ? N1 C28 C29 C30 0.3(5) . . . . ? C28 C29 C30 C31 -0.3(4) . . . . ? C29 C30 C31 C39 -0.6(4) . . . . ? C29 C30 C31 C32 178.7(3) . . . . ? C30 C31 C32 C33 179.4(3) . . . . ? C39 C31 C32 C33 -1.3(4) . . . . ? C31 C32 C33 C34 -0.1(5) . . . . ? C32 C33 C34 C35 178.9(3) . . . . ? C32 C33 C34 C38 1.1(4) . . . . ? C38 C34 C35 C36 -0.9(4) . . . . ? C33 C34 C35 C36 -178.7(3) . . . . ? C34 C35 C36 C37 -0.2(4) . . . . ? C38 N2 C37 C36 -0.9(4) . . . . ? Dy1 N2 C37 C36 -177.9(2) . . . . ? C35 C36 C37 N2 1.2(4) . . . . ? C37 N2 C38 C34 -0.2(4) . . . . ? Dy1 N2 C38 C34 176.9(2) . . . . ? C37 N2 C38 C39 179.4(2) . . . . ? Dy1 N2 C38 C39 -3.5(3) . . . . ? C35 C34 C38 N2 1.1(4) . . . . ? C33 C34 C38 N2 179.0(3) . . . . ? C35 C34 C38 C39 -178.5(3) . . . . ? C33 C34 C38 C39 -0.6(4) . . . . ? C28 N1 C39 C31 -1.4(4) . . . . ? Dy1 N1 C39 C31 -175.6(2) . . . . ? C28 N1 C39 C38 178.9(3) . . . . ? Dy1 N1 C39 C38 4.8(3) . . . . ? C30 C31 C39 N1 1.5(4) . . . . ? C32 C31 C39 N1 -177.9(3) . . . . ? C30 C31 C39 C38 -178.9(3) . . . . ? C32 C31 C39 C38 1.8(4) . . . . ? N2 C38 C39 N1 -0.8(4) . . . . ? C34 C38 C39 N1 178.8(2) . . . . ? N2 C38 C39 C31 179.6(2) . . . . ? C34 C38 C39 C31 -0.8(4) . . . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 0.914 _refine_diff_density_min -0.609 _refine_diff_density_rms 0.095 # Attachment '- bo91-complex 6.cif' data_bo91 _database_code_depnum_ccdc_archive 'CCDC 711422' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C78 H70 Ho2 N4 O12' _chemical_formula_weight 1585.24 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.5709(18) _cell_length_b 11.734(2) _cell_length_c 13.976(3) _cell_angle_alpha 80.499(5) _cell_angle_beta 83.494(5) _cell_angle_gamma 82.076(6) _cell_volume 1686.1(5) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5978 _cell_measurement_theta_min 3.11 _cell_measurement_theta_max 27.48 _exptl_crystal_description Block _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.561 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 796 _exptl_absorpt_coefficient_mu 2.397 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6457 _exptl_absorpt_correction_T_max 0.7302 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type Saturn724+ _diffrn_measurement_method Multi-scan _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 13930 _diffrn_reflns_av_R_equivalents 0.0325 _diffrn_reflns_av_sigmaI/netI 0.0553 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.11 _diffrn_reflns_theta_max 27.48 _reflns_number_total 7401 _reflns_number_gt 6740 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens 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^)+(0.0269P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7401 _refine_ls_number_parameters 436 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0355 _refine_ls_R_factor_gt 0.0306 _refine_ls_wR_factor_ref 0.0609 _refine_ls_wR_factor_gt 0.0586 _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_restrained_S_all 1.003 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ho1 Ho 0.660028(13) 0.385732(11) 0.556345(9) 0.01235(5) Uani 1 1 d . . . O1 O 0.81142(19) 0.40215(18) 0.66788(14) 0.0190(4) Uani 1 1 d . . . O2 O 0.6541(2) 0.29663(17) 0.72354(15) 0.0189(4) Uani 1 1 d . . . O3 O 0.62310(19) 0.36261(18) 0.40208(14) 0.0181(4) Uani 1 1 d . . . O4 O 0.4375(2) 0.46553(17) 0.36358(15) 0.0207(5) Uani 1 1 d . . . O5 O 0.73639(19) 0.54942(17) 0.46254(15) 0.0177(4) Uani 1 1 d . . . O6 O 0.54872(19) 0.64743(18) 0.42339(15) 0.0195(5) Uani 1 1 d . . . N1 N 0.6932(2) 0.1670(2) 0.54869(18) 0.0171(5) Uani 1 1 d . . . N2 N 0.8734(2) 0.3080(2) 0.47157(17) 0.0156(5) Uani 1 1 d . . . C1 C 0.8347(3) 0.4524(3) 0.8563(2) 0.0180(6) Uani 1 1 d . . . H1 H 0.8993 0.4748 0.8065 0.022 Uiso 1 1 calc R . . C2 C 0.8309(3) 0.4870(3) 0.9470(2) 0.0202(6) Uani 1 1 d . . . H2 H 0.8926 0.5340 0.9580 0.024 Uiso 1 1 calc R . . C3 C 0.7391(3) 0.4546(3) 1.0220(2) 0.0232(7) Uani 1 1 d . . . C4 C 0.6494(3) 0.3854(3) 1.0038(2) 0.0264(7) Uani 1 1 d . . . H4 H 0.5861 0.3614 1.0541 0.032 Uiso 1 1 calc R . . C5 C 0.6518(3) 0.3516(3) 0.9131(2) 0.0221(7) Uani 1 1 d . . . H5 H 0.5897 0.3051 0.9020 0.026 Uiso 1 1 calc R . . C6 C 0.7436(3) 0.3848(3) 0.8382(2) 0.0168(6) Uani 1 1 d . . . C7 C 0.7372(3) 0.3583(3) 0.7384(2) 0.0170(6) Uani 1 1 d . . . C8 C 0.7378(4) 0.4916(3) 1.1205(2) 0.0319(8) Uani 1 1 d . . . H8A H 0.6503 0.4909 1.1543 0.038 Uiso 1 1 calc R . . H8B H 0.7596 0.5724 1.1115 0.038 Uiso 1 1 calc R . . C9 C 0.8327(3) 0.4120(4) 1.1836(2) 0.0381(9) Uani 1 1 d . . . H9A H 0.8151 0.3313 1.1890 0.046 Uiso 1 1 calc R . . H9B H 0.8236 0.4348 1.2487 0.046 Uiso 1 1 calc R . . H9C H 0.9203 0.4189 1.1538 0.046 Uiso 1 1 calc R . . C10 C 0.3988(3) 0.3201(3) 0.2369(2) 0.0194(6) Uani 1 1 d . . . H10 H 0.3363 0.3849 0.2454 0.023 Uiso 1 1 calc R . . C11 C 0.3808(3) 0.2448(3) 0.1755(2) 0.0240(7) Uani 1 1 d . . . H11 H 0.3062 0.2589 0.1411 0.029 Uiso 1 1 calc R . . C12 C 0.4692(4) 0.1494(3) 0.1627(2) 0.0298(8) Uani 1 1 d . . . C13 C 0.5794(3) 0.1313(3) 0.2118(2) 0.0274(8) Uani 1 1 d . . . H13 H 0.6419 0.0667 0.2028 0.033 Uiso 1 1 calc R . . C14 C 0.5986(3) 0.2067(3) 0.2735(2) 0.0197(6) Uani 1 1 d . . . H14 H 0.6740 0.1933 0.3068 0.024 Uiso 1 1 calc R . . C15 C 0.5088(3) 0.3015(2) 0.2870(2) 0.0137(6) Uani 1 1 d . . . C16 C 0.5241(3) 0.3828(2) 0.3562(2) 0.0136(6) Uani 1 1 d . . . C17 C 0.4453(5) 0.0672(3) 0.0959(3) 0.0530(13) Uani 1 1 d . . . H17A H 0.5254 0.0151 0.0835 0.064 Uiso 1 1 calc R . . H17B H 0.4232 0.1131 0.0327 0.064 Uiso 1 1 calc R . . C18 C 0.3385(6) -0.0069(4) 0.1364(4) 0.0762(19) Uani 1 1 d . . . H18A H 0.3624 -0.0571 0.1965 0.091 Uiso 1 1 calc R . . H18B H 0.3251 -0.0552 0.0884 0.091 Uiso 1 1 calc R . . H18C H 0.2591 0.0439 0.1504 0.091 Uiso 1 1 calc R . . C19 C 0.6640(3) 0.7516(2) 0.2466(2) 0.0183(6) Uani 1 1 d . . . H19 H 0.5738 0.7505 0.2512 0.022 Uiso 1 1 calc R . . C20 C 0.7256(3) 0.8121(3) 0.1654(2) 0.0207(7) Uani 1 1 d . . . H20 H 0.6767 0.8513 0.1141 0.025 Uiso 1 1 calc R . . C21 C 0.8570(3) 0.8172(3) 0.1567(2) 0.0203(7) Uani 1 1 d . . . C22 C 0.9263(3) 0.7577(3) 0.2316(2) 0.0209(7) Uani 1 1 d . . . H22 H 1.0163 0.7599 0.2272 0.025 Uiso 1 1 calc R . . C23 C 0.8670(3) 0.6951(2) 0.3126(2) 0.0167(6) Uani 1 1 d . . . H23 H 0.9166 0.6535 0.3626 0.020 Uiso 1 1 calc R . . C24 C 0.7346(3) 0.6926(2) 0.3212(2) 0.0148(6) Uani 1 1 d . . . C25 C 0.6684(3) 0.6248(2) 0.4088(2) 0.0151(6) Uani 1 1 d . . . C26 C 0.9225(4) 0.8833(3) 0.0670(2) 0.0298(8) Uani 1 1 d . . . H26A H 0.9997 0.9111 0.0846 0.036 Uiso 1 1 calc R . . H26B H 0.8637 0.9522 0.0420 0.036 Uiso 1 1 calc R . . C27 C 0.9616(4) 0.8068(3) -0.0130(3) 0.0414(10) Uani 1 1 d . . . H27A H 1.0266 0.7429 0.0092 0.050 Uiso 1 1 calc R . . H27B H 0.9969 0.8538 -0.0720 0.050 Uiso 1 1 calc R . . H27C H 0.8862 0.7747 -0.0274 0.050 Uiso 1 1 calc R . . C28 C 0.6099(3) 0.0953(3) 0.5904(2) 0.0231(7) Uani 1 1 d . . . H28 H 0.5426 0.1229 0.6350 0.028 Uiso 1 1 calc R . . C29 C 0.6158(3) -0.0188(3) 0.5722(3) 0.0279(8) Uani 1 1 d . . . H29 H 0.5551 -0.0678 0.6051 0.033 Uiso 1 1 calc R . . C30 C 0.7097(3) -0.0589(3) 0.5065(3) 0.0285(8) Uani 1 1 d . . . H30 H 0.7128 -0.1353 0.4915 0.034 Uiso 1 1 calc R . . C31 C 0.8013(3) 0.0124(3) 0.4614(2) 0.0231(7) Uani 1 1 d . . . C32 C 0.9063(3) -0.0244(3) 0.3942(3) 0.0328(8) Uani 1 1 d . . . H32 H 0.9127 -0.0997 0.3761 0.039 Uiso 1 1 calc R . . C33 C 0.9954(4) 0.0459(3) 0.3566(3) 0.0331(8) Uani 1 1 d . . . H33 H 1.0639 0.0196 0.3122 0.040 Uiso 1 1 calc R . . C34 C 0.9889(3) 0.1602(3) 0.3823(2) 0.0225(7) Uani 1 1 d . . . C35 C 1.0855(3) 0.2337(3) 0.3496(2) 0.0257(7) Uani 1 1 d . . . H35 H 1.1573 0.2094 0.3072 0.031 Uiso 1 1 calc R . . C36 C 1.0745(3) 0.3396(3) 0.3794(2) 0.0240(7) Uani 1 1 d . . . H36 H 1.1399 0.3890 0.3599 0.029 Uiso 1 1 calc R . . C37 C 0.9658(3) 0.3748(3) 0.4392(2) 0.0184(6) Uani 1 1 d . . . H37 H 0.9575 0.4502 0.4575 0.022 Uiso 1 1 calc R . . C38 C 0.8856(3) 0.2007(3) 0.4453(2) 0.0162(6) Uani 1 1 d . . . C39 C 0.7897(3) 0.1258(3) 0.4860(2) 0.0177(6) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ho1 0.01333(7) 0.01246(7) 0.01132(7) -0.00166(5) -0.00148(4) -0.00164(5) O1 0.0142(10) 0.0287(12) 0.0147(10) -0.0038(9) -0.0036(8) -0.0028(9) O2 0.0232(11) 0.0179(11) 0.0163(10) 0.0011(9) -0.0060(9) -0.0062(9) O3 0.0180(10) 0.0223(11) 0.0156(10) -0.0043(9) -0.0030(8) -0.0043(9) O4 0.0290(12) 0.0151(11) 0.0164(11) -0.0046(9) -0.0012(9) 0.0045(10) O5 0.0173(10) 0.0165(11) 0.0189(11) 0.0001(9) -0.0023(8) -0.0032(9) O6 0.0148(10) 0.0280(12) 0.0162(10) -0.0034(9) -0.0002(8) -0.0056(9) N1 0.0162(12) 0.0139(12) 0.0203(13) 0.0006(10) -0.0027(10) -0.0016(10) N2 0.0157(12) 0.0161(13) 0.0149(12) -0.0017(10) -0.0045(10) 0.0004(10) C1 0.0181(15) 0.0208(16) 0.0144(14) 0.0002(12) -0.0021(12) -0.0027(13) C2 0.0224(16) 0.0210(16) 0.0177(15) -0.0027(13) -0.0058(12) -0.0014(13) C3 0.0306(18) 0.0205(16) 0.0182(16) -0.0049(13) 0.0001(13) -0.0011(14) C4 0.0319(18) 0.0277(18) 0.0186(16) -0.0011(14) 0.0036(14) -0.0076(15) C5 0.0236(16) 0.0222(17) 0.0214(16) -0.0022(13) -0.0007(13) -0.0086(14) C6 0.0204(15) 0.0143(15) 0.0137(14) 0.0022(12) -0.0041(12) 0.0018(12) C7 0.0166(14) 0.0160(15) 0.0175(15) -0.0005(12) -0.0045(12) 0.0013(12) C8 0.044(2) 0.035(2) 0.0195(17) -0.0103(15) 0.0041(15) -0.0129(17) C9 0.034(2) 0.068(3) 0.0168(16) -0.0105(17) 0.0041(15) -0.021(2) C10 0.0175(15) 0.0195(16) 0.0211(15) -0.0019(13) -0.0006(12) -0.0045(13) C11 0.0259(17) 0.0245(17) 0.0233(16) -0.0033(14) -0.0095(14) -0.0034(14) C12 0.046(2) 0.0246(18) 0.0228(17) -0.0093(14) -0.0129(16) -0.0023(16) C13 0.038(2) 0.0167(16) 0.0264(17) -0.0077(14) -0.0082(15) 0.0114(15) C14 0.0223(16) 0.0236(17) 0.0135(14) -0.0048(12) -0.0049(12) 0.0006(13) C15 0.0167(14) 0.0133(14) 0.0105(13) 0.0009(11) 0.0002(11) -0.0043(12) C16 0.0187(15) 0.0118(14) 0.0089(13) 0.0012(11) 0.0037(11) -0.0043(12) C17 0.085(3) 0.031(2) 0.052(3) -0.026(2) -0.046(3) 0.019(2) C18 0.146(5) 0.029(2) 0.071(3) -0.002(2) -0.071(4) -0.028(3) C19 0.0188(15) 0.0161(15) 0.0199(15) -0.0035(12) -0.0029(12) 0.0008(12) C20 0.0264(16) 0.0186(16) 0.0141(14) 0.0027(12) -0.0031(12) 0.0031(13) C21 0.0273(17) 0.0150(15) 0.0170(15) -0.0027(12) 0.0047(13) -0.0014(13) C22 0.0153(15) 0.0224(17) 0.0243(16) -0.0048(13) 0.0020(12) -0.0015(13) C23 0.0182(15) 0.0130(14) 0.0178(15) 0.0001(12) -0.0009(12) -0.0010(12) C24 0.0183(14) 0.0089(14) 0.0166(14) -0.0025(11) 0.0018(11) -0.0015(12) C25 0.0176(14) 0.0135(14) 0.0167(14) -0.0067(12) -0.0004(12) -0.0066(12) C26 0.037(2) 0.0252(19) 0.0232(17) 0.0045(15) 0.0054(15) -0.0066(16) C27 0.055(3) 0.040(2) 0.0214(18) 0.0020(17) 0.0151(17) -0.001(2) C28 0.0203(16) 0.0196(16) 0.0285(17) -0.0011(14) -0.0011(13) -0.0038(13) C29 0.0282(18) 0.0167(16) 0.038(2) 0.0038(15) -0.0037(15) -0.0090(14) C30 0.0326(19) 0.0129(16) 0.042(2) -0.0052(15) -0.0121(16) -0.0035(14) C31 0.0263(17) 0.0160(16) 0.0278(17) -0.0069(13) -0.0059(14) 0.0014(13) C32 0.037(2) 0.0191(18) 0.044(2) -0.0161(16) -0.0006(17) 0.0009(16) C33 0.034(2) 0.031(2) 0.0320(19) -0.0130(16) 0.0045(16) 0.0061(16) C34 0.0221(16) 0.0205(16) 0.0234(16) -0.0042(13) -0.0020(13) 0.0039(13) C35 0.0181(16) 0.0337(19) 0.0218(16) -0.0032(15) 0.0036(13) 0.0040(14) C36 0.0169(15) 0.0287(18) 0.0247(16) 0.0009(14) 0.0001(13) -0.0048(14) C37 0.0169(15) 0.0184(16) 0.0200(15) -0.0015(12) -0.0058(12) -0.0003(12) C38 0.0185(15) 0.0148(15) 0.0144(14) 0.0013(12) -0.0062(12) 0.0007(12) C39 0.0173(15) 0.0159(15) 0.0194(15) -0.0025(12) -0.0059(12) 0.0025(12) _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 Ho1 O6 2.271(2) 2_666 ? Ho1 O4 2.291(2) 2_666 ? Ho1 O3 2.299(2) . ? Ho1 O5 2.3271(19) . ? Ho1 O2 2.395(2) . ? Ho1 O1 2.404(2) . ? Ho1 N2 2.551(2) . ? Ho1 N1 2.560(2) . ? Ho1 C7 2.715(3) . ? O1 C7 1.273(3) . ? O2 C7 1.267(3) . ? O3 C16 1.264(3) . ? O4 C16 1.248(3) . ? O4 Ho1 2.291(2) 2_666 ? O5 C25 1.261(3) . ? O6 C25 1.257(3) . ? O6 Ho1 2.272(2) 2_666 ? N1 C28 1.323(4) . ? N1 C39 1.357(4) . ? N2 C37 1.329(4) . ? N2 C38 1.354(4) . ? C1 C2 1.388(4) . ? C1 C6 1.398(4) . ? C1 H1 0.9500 . ? C2 C3 1.387(4) . ? C2 H2 0.9500 . ? C3 C4 1.399(4) . ? C3 C8 1.508(4) . ? C4 C5 1.385(4) . ? C4 H4 0.9500 . ? C5 C6 1.389(4) . ? C5 H5 0.9500 . ? C6 C7 1.489(4) . ? C8 C9 1.526(5) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.374(4) . ? C10 C15 1.398(4) . ? C10 H10 0.9500 . ? C11 C12 1.377(5) . ? C11 H11 0.9500 . ? C12 C13 1.392(5) . ? C12 C17 1.511(5) . ? C13 C14 1.381(4) . ? C13 H13 0.9500 . ? C14 C15 1.383(4) . ? C14 H14 0.9500 . ? C15 C16 1.501(4) . ? C17 C18 1.521(7) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.382(4) . ? C19 C24 1.385(4) . ? C19 H19 0.9500 . ? C20 C21 1.390(4) . ? C20 H20 0.9500 . ? C21 C22 1.382(4) . ? C21 C26 1.510(4) . ? C22 C23 1.380(4) . ? C22 H22 0.9500 . ? C23 C24 1.395(4) . ? C23 H23 0.9500 . ? C24 C25 1.503(4) . ? C26 C27 1.534(5) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C29 1.395(4) . ? C28 H28 0.9500 . ? C29 C30 1.363(5) . ? C29 H29 0.9500 . ? C30 C31 1.394(5) . ? C30 H30 0.9500 . ? C31 C39 1.414(4) . ? C31 C32 1.438(5) . ? C32 C33 1.343(5) . ? C32 H32 0.9500 . ? C33 C34 1.436(5) . ? C33 H33 0.9500 . ? C34 C38 1.405(4) . ? C34 C35 1.415(4) . ? C35 C36 1.361(5) . ? C35 H35 0.9500 . ? C36 C37 1.398(4) . ? C36 H36 0.9500 . ? C37 H37 0.9500 . ? C38 C39 1.440(4) . ? 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 O6 Ho1 O4 77.41(8) 2_666 2_666 ? O6 Ho1 O3 77.71(7) 2_666 . ? O4 Ho1 O3 124.82(7) 2_666 . ? O6 Ho1 O5 124.58(7) 2_666 . ? O4 Ho1 O5 76.92(7) 2_666 . ? O3 Ho1 O5 78.22(7) . . ? O6 Ho1 O2 82.14(7) 2_666 . ? O4 Ho1 O2 77.50(7) 2_666 . ? O3 Ho1 O2 144.65(7) . . ? O5 Ho1 O2 136.84(7) . . ? O6 Ho1 O1 133.22(7) 2_666 . ? O4 Ho1 O1 76.41(7) 2_666 . ? O3 Ho1 O1 148.37(7) . . ? O5 Ho1 O1 85.69(7) . . ? O2 Ho1 O1 54.71(7) . . ? O6 Ho1 N2 139.40(8) 2_666 . ? O4 Ho1 N2 142.82(8) 2_666 . ? O3 Ho1 N2 72.49(7) . . ? O5 Ho1 N2 75.40(7) . . ? O2 Ho1 N2 107.29(7) . . ? O1 Ho1 N2 77.21(7) . . ? O6 Ho1 N1 81.29(8) 2_666 . ? O4 Ho1 N1 147.73(8) 2_666 . ? O3 Ho1 N1 72.69(8) . . ? O5 Ho1 N1 135.35(8) . . ? O2 Ho1 N1 75.79(8) . . ? O1 Ho1 N1 101.98(7) . . ? N2 Ho1 N1 64.02(8) . . ? O6 Ho1 C7 105.90(8) 2_666 . ? O4 Ho1 C7 69.62(8) 2_666 . ? O3 Ho1 C7 165.40(8) . . ? O5 Ho1 C7 109.67(8) . . ? O2 Ho1 C7 27.82(8) . . ? O1 Ho1 C7 27.95(8) . . ? N2 Ho1 C7 97.15(8) . . ? N1 Ho1 C7 93.66(8) . . ? C7 O1 Ho1 89.76(17) . . ? C7 O2 Ho1 90.29(17) . . ? C16 O3 Ho1 133.01(19) . . ? C16 O4 Ho1 150.00(19) . 2_666 ? C25 O5 Ho1 123.51(18) . . ? C25 O6 Ho1 157.7(2) . 2_666 ? C28 N1 C39 117.6(3) . . ? C28 N1 Ho1 123.3(2) . . ? C39 N1 Ho1 118.17(18) . . ? C37 N2 C38 118.3(3) . . ? C37 N2 Ho1 122.3(2) . . ? C38 N2 Ho1 118.64(19) . . ? C2 C1 C6 120.1(3) . . ? C2 C1 H1 119.9 . . ? C6 C1 H1 119.9 . . ? C3 C2 C1 121.6(3) . . ? C3 C2 H2 119.2 . . ? C1 C2 H2 119.2 . . ? C2 C3 C4 118.0(3) . . ? C2 C3 C8 120.7(3) . . ? C4 C3 C8 121.3(3) . . ? C5 C4 C3 120.8(3) . . ? C5 C4 H4 119.6 . . ? C3 C4 H4 119.6 . . ? C4 C5 C6 121.0(3) . . ? C4 C5 H5 119.5 . . ? C6 C5 H5 119.5 . . ? C5 C6 C1 118.6(3) . . ? C5 C6 C7 120.5(3) . . ? C1 C6 C7 120.7(3) . . ? O2 C7 O1 120.5(3) . . ? O2 C7 C6 119.7(3) . . ? O1 C7 C6 119.7(3) . . ? O2 C7 Ho1 61.89(15) . . ? O1 C7 Ho1 62.28(15) . . ? C6 C7 Ho1 157.7(2) . . ? C3 C8 C9 112.0(3) . . ? C3 C8 H8A 109.2 . . ? C9 C8 H8A 109.2 . . ? C3 C8 H8B 109.2 . . ? C9 C8 H8B 109.2 . . ? H8A C8 H8B 107.9 . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C11 C10 C15 120.1(3) . . ? C11 C10 H10 119.9 . . ? C15 C10 H10 119.9 . . ? C10 C11 C12 121.1(3) . . ? C10 C11 H11 119.4 . . ? C12 C11 H11 119.4 . . ? C11 C12 C13 118.8(3) . . ? C11 C12 C17 119.7(3) . . ? C13 C12 C17 121.4(3) . . ? C14 C13 C12 120.5(3) . . ? C14 C13 H13 119.7 . . ? C12 C13 H13 119.7 . . ? C13 C14 C15 120.4(3) . . ? C13 C14 H14 119.8 . . ? C15 C14 H14 119.8 . . ? C14 C15 C10 119.0(3) . . ? C14 C15 C16 121.9(3) . . ? C10 C15 C16 119.1(3) . . ? O4 C16 O3 125.1(3) . . ? O4 C16 C15 117.0(3) . . ? O3 C16 C15 117.8(3) . . ? C12 C17 C18 113.7(4) . . ? C12 C17 H17A 108.8 . . ? C18 C17 H17A 108.8 . . ? C12 C17 H17B 108.8 . . ? C18 C17 H17B 108.8 . . ? H17A C17 H17B 107.7 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C19 C24 119.6(3) . . ? C20 C19 H19 120.2 . . ? C24 C19 H19 120.2 . . ? C19 C20 C21 121.8(3) . . ? C19 C20 H20 119.1 . . ? C21 C20 H20 119.1 . . ? C22 C21 C20 117.9(3) . . ? C22 C21 C26 121.1(3) . . ? C20 C21 C26 120.9(3) . . ? C23 C22 C21 121.2(3) . . ? C23 C22 H22 119.4 . . ? C21 C22 H22 119.4 . . ? C22 C23 C24 120.3(3) . . ? C22 C23 H23 119.9 . . ? C24 C23 H23 119.9 . . ? C19 C24 C23 119.2(3) . . ? C19 C24 C25 119.8(3) . . ? C23 C24 C25 121.0(3) . . ? O6 C25 O5 124.5(3) . . ? O6 C25 C24 117.4(3) . . ? O5 C25 C24 118.0(3) . . ? C21 C26 C27 111.4(3) . . ? C21 C26 H26A 109.3 . . ? C27 C26 H26A 109.3 . . ? C21 C26 H26B 109.3 . . ? C27 C26 H26B 109.3 . . ? H26A C26 H26B 108.0 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N1 C28 C29 123.4(3) . . ? N1 C28 H28 118.3 . . ? C29 C28 H28 118.3 . . ? C30 C29 C28 119.1(3) . . ? C30 C29 H29 120.4 . . ? C28 C29 H29 120.4 . . ? C29 C30 C31 119.9(3) . . ? C29 C30 H30 120.0 . . ? C31 C30 H30 120.0 . . ? C30 C31 C39 117.1(3) . . ? C30 C31 C32 123.6(3) . . ? C39 C31 C32 119.4(3) . . ? C33 C32 C31 121.1(3) . . ? C33 C32 H32 119.5 . . ? C31 C32 H32 119.5 . . ? C32 C33 C34 121.0(3) . . ? C32 C33 H33 119.5 . . ? C34 C33 H33 119.5 . . ? C38 C34 C35 117.7(3) . . ? C38 C34 C33 119.5(3) . . ? C35 C34 C33 122.7(3) . . ? C36 C35 C34 119.4(3) . . ? C36 C35 H35 120.3 . . ? C34 C35 H35 120.3 . . ? C35 C36 C37 119.1(3) . . ? C35 C36 H36 120.4 . . ? C37 C36 H36 120.4 . . ? N2 C37 C36 123.1(3) . . ? N2 C37 H37 118.4 . . ? C36 C37 H37 118.4 . . ? N2 C38 C34 122.3(3) . . ? N2 C38 C39 117.9(3) . . ? C34 C38 C39 119.7(3) . . ? N1 C39 C31 122.9(3) . . ? N1 C39 C38 117.9(3) . . ? C31 C39 C38 119.2(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O6 Ho1 O1 C7 14.3(2) 2_666 . . . ? O4 Ho1 O1 C7 72.02(17) 2_666 . . . ? O3 Ho1 O1 C7 -151.28(17) . . . . ? O5 Ho1 O1 C7 149.59(17) . . . . ? O2 Ho1 O1 C7 -12.14(16) . . . . ? N2 Ho1 O1 C7 -134.42(18) . . . . ? N1 Ho1 O1 C7 -74.91(18) . . . . ? O6 Ho1 O2 C7 -148.65(18) 2_666 . . . ? O4 Ho1 O2 C7 -69.88(18) 2_666 . . . ? O3 Ho1 O2 C7 155.83(17) . . . . ? O5 Ho1 O2 C7 -15.0(2) . . . . ? O1 Ho1 O2 C7 12.19(16) . . . . ? N2 Ho1 O2 C7 71.91(18) . . . . ? N1 Ho1 O2 C7 128.40(18) . . . . ? O6 Ho1 O3 C16 29.6(2) 2_666 . . . ? O4 Ho1 O3 C16 -35.3(3) 2_666 . . . ? O5 Ho1 O3 C16 -100.1(2) . . . . ? O2 Ho1 O3 C16 86.3(3) . . . . ? O1 Ho1 O3 C16 -161.0(2) . . . . ? N2 Ho1 O3 C16 -178.3(3) . . . . ? N1 Ho1 O3 C16 114.2(3) . . . . ? C7 Ho1 O3 C16 135.6(3) . . . . ? O6 Ho1 O5 C25 -7.5(3) 2_666 . . . ? O4 Ho1 O5 C25 -71.9(2) 2_666 . . . ? O3 Ho1 O5 C25 58.4(2) . . . . ? O2 Ho1 O5 C25 -127.0(2) . . . . ? O1 Ho1 O5 C25 -148.9(2) . . . . ? N2 Ho1 O5 C25 133.2(2) . . . . ? N1 Ho1 O5 C25 108.4(2) . . . . ? C7 Ho1 O5 C25 -134.3(2) . . . . ? O6 Ho1 N1 C28 -25.5(2) 2_666 . . . ? O4 Ho1 N1 C28 23.5(3) 2_666 . . . ? O3 Ho1 N1 C28 -105.3(2) . . . . ? O5 Ho1 N1 C28 -157.0(2) . . . . ? O2 Ho1 N1 C28 58.5(2) . . . . ? O1 Ho1 N1 C28 107.0(2) . . . . ? N2 Ho1 N1 C28 176.2(3) . . . . ? C7 Ho1 N1 C28 80.0(2) . . . . ? O6 Ho1 N1 C39 143.2(2) 2_666 . . . ? O4 Ho1 N1 C39 -167.72(18) 2_666 . . . ? O3 Ho1 N1 C39 63.5(2) . . . . ? O5 Ho1 N1 C39 11.8(3) . . . . ? O2 Ho1 N1 C39 -132.7(2) . . . . ? O1 Ho1 N1 C39 -84.3(2) . . . . ? N2 Ho1 N1 C39 -15.06(19) . . . . ? C7 Ho1 N1 C39 -111.2(2) . . . . ? O6 Ho1 N2 C37 150.3(2) 2_666 . . . ? O4 Ho1 N2 C37 -19.4(3) 2_666 . . . ? O3 Ho1 N2 C37 105.7(2) . . . . ? O5 Ho1 N2 C37 23.7(2) . . . . ? O2 Ho1 N2 C37 -111.4(2) . . . . ? O1 Ho1 N2 C37 -65.1(2) . . . . ? N1 Ho1 N2 C37 -175.5(2) . . . . ? C7 Ho1 N2 C37 -84.9(2) . . . . ? O6 Ho1 N2 C38 -19.3(3) 2_666 . . . ? O4 Ho1 N2 C38 170.98(18) 2_666 . . . ? O3 Ho1 N2 C38 -63.9(2) . . . . ? O5 Ho1 N2 C38 -145.9(2) . . . . ? O2 Ho1 N2 C38 79.0(2) . . . . ? O1 Ho1 N2 C38 125.2(2) . . . . ? N1 Ho1 N2 C38 14.91(19) . . . . ? C7 Ho1 N2 C38 105.5(2) . . . . ? C6 C1 C2 C3 1.0(5) . . . . ? C1 C2 C3 C4 0.0(5) . . . . ? C1 C2 C3 C8 179.1(3) . . . . ? C2 C3 C4 C5 -0.7(5) . . . . ? C8 C3 C4 C5 -179.8(3) . . . . ? C3 C4 C5 C6 0.4(5) . . . . ? C4 C5 C6 C1 0.5(5) . . . . ? C4 C5 C6 C7 -173.8(3) . . . . ? C2 C1 C6 C5 -1.2(4) . . . . ? C2 C1 C6 C7 173.1(3) . . . . ? Ho1 O2 C7 O1 -22.2(3) . . . . ? Ho1 O2 C7 C6 154.5(2) . . . . ? Ho1 O1 C7 O2 22.1(3) . . . . ? Ho1 O1 C7 C6 -154.6(2) . . . . ? C5 C6 C7 O2 -5.9(4) . . . . ? C1 C6 C7 O2 179.9(3) . . . . ? C5 C6 C7 O1 170.8(3) . . . . ? C1 C6 C7 O1 -3.4(4) . . . . ? C5 C6 C7 Ho1 81.9(6) . . . . ? C1 C6 C7 Ho1 -92.3(6) . . . . ? O6 Ho1 C7 O2 32.40(19) 2_666 . . . ? O4 Ho1 C7 O2 102.07(18) 2_666 . . . ? O3 Ho1 C7 O2 -70.0(4) . . . . ? O5 Ho1 C7 O2 169.17(16) . . . . ? O1 Ho1 C7 O2 -158.4(3) . . . . ? N2 Ho1 C7 O2 -113.84(17) . . . . ? N1 Ho1 C7 O2 -49.58(18) . . . . ? O6 Ho1 C7 O1 -169.18(16) 2_666 . . . ? O4 Ho1 C7 O1 -99.51(18) 2_666 . . . ? O3 Ho1 C7 O1 88.4(3) . . . . ? O5 Ho1 C7 O1 -32.42(18) . . . . ? O2 Ho1 C7 O1 158.4(3) . . . . ? N2 Ho1 C7 O1 44.58(17) . . . . ? N1 Ho1 C7 O1 108.84(17) . . . . ? O6 Ho1 C7 C6 -67.9(5) 2_666 . . . ? O4 Ho1 C7 C6 1.7(5) 2_666 . . . ? O3 Ho1 C7 C6 -170.4(4) . . . . ? O5 Ho1 C7 C6 68.8(6) . . . . ? O2 Ho1 C7 C6 -100.3(6) . . . . ? O1 Ho1 C7 C6 101.2(6) . . . . ? N2 Ho1 C7 C6 145.8(5) . . . . ? N1 Ho1 C7 C6 -149.9(5) . . . . ? C2 C3 C8 C9 -82.5(4) . . . . ? C4 C3 C8 C9 96.6(4) . . . . ? C15 C10 C11 C12 0.8(5) . . . . ? C10 C11 C12 C13 -1.4(5) . . . . ? C10 C11 C12 C17 178.9(3) . . . . ? C11 C12 C13 C14 1.2(5) . . . . ? C17 C12 C13 C14 -179.2(3) . . . . ? C12 C13 C14 C15 -0.3(5) . . . . ? C13 C14 C15 C10 -0.3(4) . . . . ? C13 C14 C15 C16 177.7(3) . . . . ? C11 C10 C15 C14 0.1(4) . . . . ? C11 C10 C15 C16 -178.0(3) . . . . ? Ho1 O4 C16 O3 -13.3(6) 2_666 . . . ? Ho1 O4 C16 C15 166.9(3) 2_666 . . . ? Ho1 O3 C16 O4 35.1(4) . . . . ? Ho1 O3 C16 C15 -145.1(2) . . . . ? C14 C15 C16 O4 -179.7(3) . . . . ? C10 C15 C16 O4 -1.7(4) . . . . ? C14 C15 C16 O3 0.5(4) . . . . ? C10 C15 C16 O3 178.5(2) . . . . ? C11 C12 C17 C18 -71.4(5) . . . . ? C13 C12 C17 C18 109.0(4) . . . . ? C24 C19 C20 C21 -1.0(5) . . . . ? C19 C20 C21 C22 1.2(5) . . . . ? C19 C20 C21 C26 179.7(3) . . . . ? C20 C21 C22 C23 0.0(5) . . . . ? C26 C21 C22 C23 -178.5(3) . . . . ? C21 C22 C23 C24 -1.2(5) . . . . ? C20 C19 C24 C23 -0.3(4) . . . . ? C20 C19 C24 C25 -178.9(3) . . . . ? C22 C23 C24 C19 1.4(4) . . . . ? C22 C23 C24 C25 180.0(3) . . . . ? Ho1 O6 C25 O5 -59.8(6) 2_666 . . . ? Ho1 O6 C25 C24 120.2(5) 2_666 . . . ? Ho1 O5 C25 O6 27.3(4) . . . . ? Ho1 O5 C25 C24 -152.70(19) . . . . ? C19 C24 C25 O6 -17.7(4) . . . . ? C23 C24 C25 O6 163.7(3) . . . . ? C19 C24 C25 O5 162.2(3) . . . . ? C23 C24 C25 O5 -16.3(4) . . . . ? C22 C21 C26 C27 91.4(4) . . . . ? C20 C21 C26 C27 -87.0(4) . . . . ? C39 N1 C28 C29 -0.7(5) . . . . ? Ho1 N1 C28 C29 168.1(2) . . . . ? N1 C28 C29 C30 -1.7(5) . . . . ? C28 C29 C30 C31 2.5(5) . . . . ? C29 C30 C31 C39 -1.0(5) . . . . ? C29 C30 C31 C32 177.6(3) . . . . ? C30 C31 C32 C33 -176.6(3) . . . . ? C39 C31 C32 C33 1.9(5) . . . . ? C31 C32 C33 C34 0.1(6) . . . . ? C32 C33 C34 C38 -2.0(5) . . . . ? C32 C33 C34 C35 175.5(3) . . . . ? C38 C34 C35 C36 -0.4(5) . . . . ? C33 C34 C35 C36 -178.0(3) . . . . ? C34 C35 C36 C37 -2.1(5) . . . . ? C38 N2 C37 C36 0.1(4) . . . . ? Ho1 N2 C37 C36 -169.6(2) . . . . ? C35 C36 C37 N2 2.4(5) . . . . ? C37 N2 C38 C34 -2.8(4) . . . . ? Ho1 N2 C38 C34 167.3(2) . . . . ? C37 N2 C38 C39 175.9(3) . . . . ? Ho1 N2 C38 C39 -14.1(3) . . . . ? C35 C34 C38 N2 3.0(5) . . . . ? C33 C34 C38 N2 -179.4(3) . . . . ? C35 C34 C38 C39 -175.6(3) . . . . ? C33 C34 C38 C39 2.0(5) . . . . ? C28 N1 C39 C31 2.3(4) . . . . ? Ho1 N1 C39 C31 -167.1(2) . . . . ? C28 N1 C39 C38 -175.9(3) . . . . ? Ho1 N1 C39 C38 14.6(3) . . . . ? C30 C31 C39 N1 -1.5(5) . . . . ? C32 C31 C39 N1 179.9(3) . . . . ? C30 C31 C39 C38 176.8(3) . . . . ? C32 C31 C39 C38 -1.9(5) . . . . ? N2 C38 C39 N1 -0.4(4) . . . . ? C34 C38 C39 N1 178.2(3) . . . . ? N2 C38 C39 C31 -178.8(3) . . . . ? C34 C38 C39 C31 -0.1(4) . . . . ? _diffrn_measured_fraction_theta_max 0.957 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.957 _refine_diff_density_max 1.395 _refine_diff_density_min -0.773 _refine_diff_density_rms 0.110 # Attachment '- BO158-complex 3.cif' data_bo158 _database_code_depnum_ccdc_archive 'CCDC 728151' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C78 H70 Eu2 N4 O12' _chemical_formula_weight 1559.30 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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.1236(13) _cell_length_b 15.7615(18) _cell_length_c 18.7822(18) _cell_angle_alpha 77.917(3) _cell_angle_beta 74.750(3) _cell_angle_gamma 87.543(3) _cell_volume 3385.6(6) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 10877 _cell_measurement_theta_min 3.03 _cell_measurement_theta_max 27.51 _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.530 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1576 _exptl_absorpt_coefficient_mu 1.903 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.5991 _exptl_absorpt_correction_T_max 0.6655 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type Saturn724+ _diffrn_measurement_method Multi-scan _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 27661 _diffrn_reflns_av_R_equivalents 0.0232 _diffrn_reflns_av_sigmaI/netI 0.0407 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 3.03 _diffrn_reflns_theta_max 27.30 _reflns_number_total 14645 _reflns_number_gt 12678 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens 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. The atoms C29, C30, C31, C32, C33, C34, C35, C36 are disorder in different positions, so some of their parameters are restrained in refinements, including the lengths of C28-C29, C28'-C29' and the anisotropic thermal parameters for these atoms. ; _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^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14645 _refine_ls_number_parameters 900 _refine_ls_number_restraints 19 _refine_ls_R_factor_all 0.0389 _refine_ls_R_factor_gt 0.0313 _refine_ls_wR_factor_ref 0.0747 _refine_ls_wR_factor_gt 0.0699 _refine_ls_goodness_of_fit_ref 0.999 _refine_ls_restrained_S_all 0.999 _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 0.585419(11) 0.720674(8) 0.329251(7) 0.01106(4) Uani 1 1 d . A . Eu2 Eu 0.396481(11) 0.777587(8) 0.181013(7) 0.01133(4) Uani 1 1 d . . . O1 O 0.65782(16) 0.84315(12) 0.23395(10) 0.0151(4) Uani 1 1 d . . . O2 O 0.54084(16) 0.88416(12) 0.15819(10) 0.0158(4) Uani 1 1 d . . . O3 O 0.44333(16) 0.61255(12) 0.35064(10) 0.0151(4) Uani 1 1 d . . . O4 O 0.32311(16) 0.65507(12) 0.27735(10) 0.0139(4) Uani 1 1 d . . . O5 O 0.41595(15) 0.79712(12) 0.31661(10) 0.0148(4) Uani 1 1 d . . . O6 O 0.26903(16) 0.84936(12) 0.27392(10) 0.0154(4) Uani 1 1 d . . . O7 O 0.71494(16) 0.65345(12) 0.23464(10) 0.0152(4) Uani 1 1 d . A . O8 O 0.56558(15) 0.70078(12) 0.19247(10) 0.0155(4) Uani 1 1 d . A . O9 O 0.59113(16) 0.84143(12) 0.39394(10) 0.0161(4) Uani 1 1 d . . . O10 O 0.53484(16) 0.71249(12) 0.46358(10) 0.0151(4) Uani 1 1 d . . . O11 O 0.38601(17) 0.65611(13) 0.11971(10) 0.0177(4) Uani 1 1 d . . . O12 O 0.45217(16) 0.78126(12) 0.04636(10) 0.0160(4) Uani 1 1 d . . . N1 N 0.67691(19) 0.57779(15) 0.38990(12) 0.0133(5) Uani 1 1 d . . . N2 N 0.78918(19) 0.73380(15) 0.34604(12) 0.0149(5) Uani 1 1 d . . . N3 N 0.19316(19) 0.76983(15) 0.16259(12) 0.0151(5) Uani 1 1 d . . . N4 N 0.31407(19) 0.92193(15) 0.11482(12) 0.0140(5) Uani 1 1 d . . . C1 C 0.6196(2) 0.89793(18) 0.18696(15) 0.0137(6) Uani 1 1 d . . . C2 C 0.6723(2) 0.98720(18) 0.16466(15) 0.0146(6) Uani 1 1 d . . . C3 C 0.7176(3) 1.01965(19) 0.21439(16) 0.0196(6) Uani 1 1 d . . . H3 H 0.7192 0.9839 0.2616 0.024 Uiso 1 1 calc R . . C4 C 0.7606(3) 1.1037(2) 0.19556(17) 0.0222(7) Uani 1 1 d . . . H4 H 0.7918 1.1249 0.2299 0.027 Uiso 1 1 calc R . . C5 C 0.7585(3) 1.1576(2) 0.12670(17) 0.0223(7) Uani 1 1 d . . . C6 C 0.7146(3) 1.1244(2) 0.07687(17) 0.0221(7) Uani 1 1 d . . . H6 H 0.7145 1.1597 0.0292 0.026 Uiso 1 1 calc R . . C7 C 0.6709(2) 1.04038(18) 0.09559(15) 0.0164(6) Uani 1 1 d . . . H7 H 0.6399 1.0190 0.0612 0.020 Uiso 1 1 calc R . . C8 C 0.8003(3) 1.2511(2) 0.10726(18) 0.0308(8) Uani 1 1 d . . . H8A H 0.7330 1.2893 0.1142 0.037 Uiso 1 1 calc R . . H8B H 0.8436 1.2590 0.1434 0.037 Uiso 1 1 calc R . . C9 C 0.8739(4) 1.2796(3) 0.0294(2) 0.0540(12) Uani 1 1 d . . . H9A H 0.9441 1.2457 0.0231 0.065 Uiso 1 1 calc R . . H9B H 0.8933 1.3413 0.0208 0.065 Uiso 1 1 calc R . . H9C H 0.8327 1.2708 -0.0069 0.065 Uiso 1 1 calc R . . C10 C 0.3634(2) 0.59930(18) 0.32223(15) 0.0128(6) Uani 1 1 d . . . C11 C 0.3115(2) 0.50973(17) 0.34384(15) 0.0145(6) Uani 1 1 d . . . C12 C 0.3161(2) 0.45401(18) 0.41065(16) 0.0171(6) Uani 1 1 d . . . H12 H 0.3504 0.4732 0.4446 0.021 Uiso 1 1 calc R . . C13 C 0.2711(2) 0.37040(19) 0.42832(17) 0.0202(6) Uani 1 1 d . . . H13 H 0.2744 0.3332 0.4746 0.024 Uiso 1 1 calc R . . C14 C 0.2213(3) 0.34024(19) 0.37944(18) 0.0226(7) Uani 1 1 d . . . C15 C 0.2182(3) 0.3955(2) 0.31253(18) 0.0235(7) Uani 1 1 d . . . H15 H 0.1863 0.3755 0.2778 0.028 Uiso 1 1 calc R . . C16 C 0.2608(2) 0.47988(19) 0.29497(17) 0.0195(6) Uani 1 1 d . . . H16 H 0.2553 0.5175 0.2494 0.023 Uiso 1 1 calc R . . C17 C 0.1721(3) 0.2489(2) 0.4006(2) 0.0312(8) Uani 1 1 d . . . H17A H 0.1743 0.2279 0.3541 0.037 Uiso 1 1 calc R . . H17B H 0.2199 0.2100 0.4285 0.037 Uiso 1 1 calc R . . C18 C 0.0507(4) 0.2451(3) 0.4486(2) 0.0724(16) Uani 1 1 d . . . H18A H 0.0462 0.2746 0.4903 0.087 Uiso 1 1 calc R . . H18B H 0.0265 0.1843 0.4689 0.087 Uiso 1 1 calc R . . H18C H 0.0006 0.2738 0.4179 0.087 Uiso 1 1 calc R . . C19 C 0.3192(2) 0.83378(17) 0.32563(15) 0.0136(6) Uani 1 1 d . . . C20 C 0.2645(2) 0.86081(18) 0.39886(15) 0.0145(6) Uani 1 1 d . . . C21 C 0.1871(2) 0.92864(19) 0.39997(16) 0.0187(6) Uani 1 1 d . . . H21 H 0.1621 0.9526 0.3562 0.022 Uiso 1 1 calc R . . C22 C 0.1466(2) 0.9612(2) 0.46505(16) 0.0224(7) Uani 1 1 d . . . H22 H 0.0956 1.0087 0.4647 0.027 Uiso 1 1 calc R . . C23 C 0.1787(3) 0.9259(2) 0.53059(17) 0.0245(7) Uani 1 1 d . . . C24 C 0.2511(3) 0.8545(2) 0.52987(16) 0.0249(7) Uani 1 1 d . . . H24 H 0.2709 0.8271 0.5748 0.030 Uiso 1 1 calc R . . C25 C 0.2941(2) 0.82325(19) 0.46479(16) 0.0187(6) Uani 1 1 d . . . H25 H 0.3446 0.7755 0.4652 0.022 Uiso 1 1 calc R . . C26 C 0.1365(3) 0.9633(2) 0.60125(18) 0.0344(8) Uani 1 1 d . . . H26A H 0.2022 0.9700 0.6218 0.041 Uiso 1 1 calc R . . H26B H 0.1054 1.0218 0.5873 0.041 Uiso 1 1 calc R . . C27 C 0.0454(3) 0.9080(3) 0.66204(18) 0.0384(9) Uani 1 1 d . . . H27A H -0.0209 0.9024 0.6427 0.046 Uiso 1 1 calc R . . H27B H 0.0221 0.9355 0.7059 0.046 Uiso 1 1 calc R . . H27C H 0.0760 0.8504 0.6770 0.046 Uiso 1 1 calc R . . C37 C 0.5596(2) 0.79242(19) 0.45735(16) 0.0154(6) Uani 1 1 d . . . C38 C 0.5520(2) 0.82593(19) 0.52718(15) 0.0159(6) Uani 1 1 d . . . C39 C 0.5847(2) 0.91073(19) 0.52198(16) 0.0178(6) Uani 1 1 d . . . H39 H 0.6093 0.9480 0.4739 0.021 Uiso 1 1 calc R . . C40 C 0.5819(2) 0.9415(2) 0.58633(16) 0.0209(6) Uani 1 1 d . . . H40 H 0.6040 0.9999 0.5820 0.025 Uiso 1 1 calc R . . C41 C 0.5469(3) 0.8876(2) 0.65725(17) 0.0234(7) Uani 1 1 d . . . C42 C 0.5085(3) 0.8049(2) 0.66169(17) 0.0270(7) Uani 1 1 d . . . H42 H 0.4794 0.7688 0.7099 0.032 Uiso 1 1 calc R . . C43 C 0.5113(3) 0.7731(2) 0.59820(16) 0.0225(7) Uani 1 1 d . . . H43 H 0.4856 0.7156 0.6029 0.027 Uiso 1 1 calc R . . C44 C 0.5582(3) 0.9170(2) 0.72709(17) 0.0295(8) Uani 1 1 d . . . H44A H 0.4936 0.8928 0.7704 0.035 Uiso 1 1 calc R . . H44B H 0.5543 0.9811 0.7187 0.035 Uiso 1 1 calc R . . C45 C 0.6707(3) 0.8875(2) 0.74564(17) 0.0326(8) Uani 1 1 d . . . H45A H 0.6721 0.8240 0.7579 0.039 Uiso 1 1 calc R . . H45B H 0.6778 0.9104 0.7889 0.039 Uiso 1 1 calc R . . H45C H 0.7346 0.9092 0.7020 0.039 Uiso 1 1 calc R . . C46 C 0.4247(2) 0.70187(18) 0.05488(16) 0.0152(6) Uani 1 1 d . . . C47 C 0.4380(2) 0.66292(19) -0.01245(16) 0.0166(6) Uani 1 1 d . . . C48 C 0.3919(3) 0.58133(19) -0.00435(17) 0.0215(7) Uani 1 1 d . . . H48 H 0.3547 0.5499 0.0445 0.026 Uiso 1 1 calc R . . C49 C 0.3992(3) 0.5451(2) -0.06643(17) 0.0261(7) Uani 1 1 d . . . H49 H 0.3653 0.4899 -0.0599 0.031 Uiso 1 1 calc R . . C50 C 0.4553(3) 0.5888(2) -0.13785(18) 0.0265(7) Uani 1 1 d . . . C51 C 0.5077(3) 0.6678(2) -0.14494(18) 0.0288(8) Uani 1 1 d . . . H51 H 0.5518 0.6964 -0.1931 0.035 Uiso 1 1 calc R . . C52 C 0.4972(3) 0.7058(2) -0.08384(17) 0.0256(7) Uani 1 1 d . . . H52 H 0.5306 0.7613 -0.0905 0.031 Uiso 1 1 calc R . . C53 C 0.4552(3) 0.5535(2) -0.20692(19) 0.0394(9) Uani 1 1 d . . . H53A H 0.4600 0.4894 -0.1950 0.047 Uiso 1 1 calc R . . H53B H 0.5232 0.5761 -0.2482 0.047 Uiso 1 1 calc R . . C54 C 0.3469(3) 0.5796(3) -0.23307(19) 0.0462(11) Uani 1 1 d . . . H54A H 0.2795 0.5598 -0.1915 0.055 Uiso 1 1 calc R . . H54B H 0.3465 0.5528 -0.2756 0.055 Uiso 1 1 calc R . . H54C H 0.3454 0.6429 -0.2489 0.055 Uiso 1 1 calc R . . C55 C 0.6222(2) 0.50255(18) 0.41433(14) 0.0142(6) Uani 1 1 d . . . H55 H 0.5438 0.5011 0.4146 0.017 Uiso 1 1 calc R . . C56 C 0.6727(3) 0.42470(19) 0.43983(16) 0.0200(6) Uani 1 1 d . . . H56 H 0.6290 0.3723 0.4576 0.024 Uiso 1 1 calc R . . C57 C 0.7858(3) 0.42492(19) 0.43887(17) 0.0211(6) Uani 1 1 d . . . H57 H 0.8221 0.3725 0.4550 0.025 Uiso 1 1 calc R . . C58 C 0.8476(2) 0.50380(19) 0.41360(16) 0.0179(6) Uani 1 1 d . . . C59 C 0.9658(3) 0.5101(2) 0.41275(17) 0.0239(7) Uani 1 1 d . . . H59 H 1.0056 0.4590 0.4276 0.029 Uiso 1 1 calc R . . C60 C 1.0210(3) 0.5872(2) 0.39126(17) 0.0248(7) Uani 1 1 d . . . H60 H 1.0994 0.5896 0.3907 0.030 Uiso 1 1 calc R . . C61 C 0.9634(2) 0.6657(2) 0.36929(16) 0.0186(6) Uani 1 1 d . . . C62 C 1.0176(2) 0.7476(2) 0.34828(16) 0.0215(7) Uani 1 1 d . . . H62 H 1.0953 0.7526 0.3485 0.026 Uiso 1 1 calc R . . C63 C 0.9580(2) 0.8197(2) 0.32761(16) 0.0205(6) Uani 1 1 d . . . H63 H 0.9931 0.8756 0.3138 0.025 Uiso 1 1 calc R . . C64 C 0.8434(2) 0.80953(19) 0.32716(16) 0.0186(6) Uani 1 1 d . . . H64 H 0.8026 0.8601 0.3124 0.022 Uiso 1 1 calc R . . C65 C 0.8481(2) 0.66147(18) 0.36748(14) 0.0134(6) Uani 1 1 d . . . C66 C 0.7890(2) 0.57934(18) 0.39027(15) 0.0140(6) Uani 1 1 d . . . C67 C 0.1346(2) 0.6960(2) 0.18383(16) 0.0196(6) Uani 1 1 d . . . H67 H 0.1722 0.6445 0.2007 0.024 Uiso 1 1 calc R . . C68 C 0.0198(2) 0.6894(2) 0.18280(16) 0.0222(7) Uani 1 1 d . . . H68 H -0.0185 0.6346 0.1979 0.027 Uiso 1 1 calc R . . C69 C -0.0360(2) 0.7633(2) 0.15964(16) 0.0224(7) Uani 1 1 d . . . H69 H -0.1141 0.7606 0.1595 0.027 Uiso 1 1 calc R . . C70 C 0.0230(2) 0.8429(2) 0.13625(16) 0.0196(6) Uani 1 1 d . . . C71 C -0.0296(3) 0.9227(2) 0.11135(18) 0.0284(8) Uani 1 1 d . . . H71 H -0.1081 0.9228 0.1118 0.034 Uiso 1 1 calc R . . C72 C 0.0309(3) 0.9974(2) 0.08737(18) 0.0272(7) Uani 1 1 d . . . H72 H -0.0058 1.0494 0.0706 0.033 Uiso 1 1 calc R . . C73 C 0.1485(3) 1.0009(2) 0.08648(16) 0.0209(7) Uani 1 1 d . . . C74 C 0.2159(3) 1.0767(2) 0.05838(17) 0.0231(7) Uani 1 1 d . . . H74 H 0.1831 1.1296 0.0395 0.028 Uiso 1 1 calc R . . C75 C 0.3286(3) 1.07441(19) 0.05808(16) 0.0202(6) Uani 1 1 d . . . H75 H 0.3754 1.1251 0.0385 0.024 Uiso 1 1 calc R . . C76 C 0.3738(2) 0.99530(18) 0.08744(15) 0.0168(6) Uani 1 1 d . . . H76 H 0.4521 0.9944 0.0877 0.020 Uiso 1 1 calc R . . C77 C 0.2025(2) 0.92386(19) 0.11317(15) 0.0155(6) Uani 1 1 d . . . C78 C 0.1384(2) 0.84331(19) 0.13894(15) 0.0150(6) Uani 1 1 d . . . C28 C 0.6664(2) 0.66994(17) 0.18234(13) 0.0137(6) Uani 1 1 d D . . C29 C 0.7292(2) 0.65456(18) 0.10663(13) 0.0153(6) Uani 0.867(4) 1 d PD A 1 C30 C 0.7012(12) 0.6976(7) 0.0414(3) 0.0195(9) Uani 0.867(4) 1 d PD A 1 H30 H 0.6380 0.7357 0.0447 0.023 Uiso 0.867(4) 1 calc PR A 1 C31 C 0.7644(3) 0.6853(3) -0.02813(17) 0.0205(9) Uani 0.867(4) 1 d PD A 1 H31 H 0.7451 0.7160 -0.0723 0.025 Uiso 0.867(4) 1 calc PR A 1 C32 C 0.8562(3) 0.6288(2) -0.03464(18) 0.0196(8) Uani 0.867(4) 1 d PD A 1 C33 C 0.8837(3) 0.5857(2) 0.03110(18) 0.0202(8) Uani 0.867(4) 1 d PD A 1 H33 H 0.9455 0.5464 0.0280 0.024 Uiso 0.867(4) 1 calc PR A 1 C34 C 0.8222(4) 0.5996(3) 0.10052(18) 0.0183(13) Uani 0.867(4) 1 d PD A 1 H34 H 0.8437 0.5713 0.1446 0.022 Uiso 0.867(4) 1 calc PR A 1 C35 C 0.9241(3) 0.6133(2) -0.11077(19) 0.0252(9) Uani 0.867(4) 1 d PD A 1 H35A H 1.0048 0.6028 -0.1098 0.030 Uiso 0.867(4) 1 calc PR A 1 H35B H 0.9220 0.6661 -0.1496 0.030 Uiso 0.867(4) 1 calc PR A 1 C36 C 0.8788(4) 0.5369(3) -0.1323(2) 0.0298(10) Uani 0.867(4) 1 d PD A 1 H36A H 0.8813 0.4842 -0.0943 0.036 Uiso 0.867(4) 1 calc PR A 1 H36B H 0.9261 0.5292 -0.1815 0.036 Uiso 0.867(4) 1 calc PR A 1 H36C H 0.7997 0.5477 -0.1351 0.036 Uiso 0.867(4) 1 calc PR A 1 C29' C 0.7292(2) 0.65456(18) 0.10663(13) 0.0153(6) Uani 0.133(4) 1 d PD A 2 C30' C 0.702(8) 0.691(5) 0.0396(16) 0.0195(9) Uani 0.133(4) 1 d PD A 2 H30' H 0.6532 0.7405 0.0378 0.023 Uiso 0.133(4) 1 calc PR A 2 C31' C 0.7432(19) 0.6579(14) -0.0242(5) 0.0205(9) Uani 0.133(4) 1 d PD A 2 H31' H 0.7160 0.6797 -0.0675 0.025 Uiso 0.133(4) 1 calc PR A 2 C32' C 0.8243(15) 0.5925(12) -0.0266(6) 0.0196(8) Uani 0.133(4) 1 d PD A 2 C33' C 0.8507(17) 0.5547(12) 0.0410(7) 0.0202(8) Uani 0.133(4) 1 d PD A 2 H33' H 0.9002 0.5064 0.0425 0.024 Uiso 0.133(4) 1 calc PR A 2 C34' C 0.806(4) 0.586(2) 0.1055(9) 0.0183(13) Uani 0.133(4) 1 d PD A 2 H34' H 0.8280 0.5613 0.1501 0.022 Uiso 0.133(4) 1 calc PR A 2 C35' C 0.8651(16) 0.5520(12) -0.0952(8) 0.057(12) Uani 0.133(4) 1 d PD A 2 H35C H 0.8934 0.4930 -0.0795 0.068 Uiso 0.133(4) 1 calc PR A 2 H35D H 0.7994 0.5461 -0.1160 0.068 Uiso 0.133(4) 1 calc PR A 2 C36' C 0.9590(18) 0.6041(16) -0.1565(9) 0.0298(10) Uani 0.133(4) 1 d PD A 2 H36D H 0.9283 0.6593 -0.1777 0.036 Uiso 0.133(4) 1 calc PR A 2 H36E H 0.9885 0.5713 -0.1963 0.036 Uiso 0.133(4) 1 calc PR A 2 H36F H 1.0211 0.6154 -0.1350 0.036 Uiso 0.133(4) 1 calc PR A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Eu1 0.01164(7) 0.01024(7) 0.01278(8) -0.00190(5) -0.00579(5) -0.00187(5) Eu2 0.01216(7) 0.01047(8) 0.01288(8) -0.00186(5) -0.00597(5) -0.00196(5) O1 0.0176(10) 0.0114(10) 0.0174(10) -0.0002(8) -0.0086(8) -0.0010(8) O2 0.0158(10) 0.0144(10) 0.0188(10) -0.0008(8) -0.0090(8) -0.0021(8) O3 0.0147(10) 0.0132(10) 0.0186(10) -0.0005(8) -0.0080(8) -0.0030(8) O4 0.0150(9) 0.0117(10) 0.0149(10) 0.0010(8) -0.0065(8) -0.0025(8) O5 0.0122(9) 0.0137(10) 0.0204(10) -0.0063(8) -0.0056(8) 0.0022(8) O6 0.0145(10) 0.0185(11) 0.0144(10) -0.0034(8) -0.0054(8) -0.0012(8) O7 0.0148(10) 0.0164(10) 0.0153(10) -0.0029(8) -0.0059(8) 0.0008(8) O8 0.0131(10) 0.0142(10) 0.0198(10) -0.0056(8) -0.0035(8) -0.0008(8) O9 0.0194(10) 0.0128(10) 0.0167(10) -0.0023(8) -0.0057(8) -0.0036(8) O10 0.0196(10) 0.0109(10) 0.0164(10) -0.0008(8) -0.0088(8) -0.0024(8) O11 0.0229(11) 0.0172(11) 0.0142(10) -0.0016(8) -0.0071(8) -0.0062(8) O12 0.0205(10) 0.0134(10) 0.0163(10) -0.0032(8) -0.0079(8) -0.0030(8) N1 0.0129(11) 0.0141(12) 0.0143(12) -0.0036(9) -0.0054(9) 0.0001(9) N2 0.0159(12) 0.0156(12) 0.0132(12) -0.0005(10) -0.0055(9) -0.0028(9) N3 0.0156(12) 0.0164(13) 0.0139(12) -0.0016(10) -0.0055(10) -0.0042(10) N4 0.0149(12) 0.0148(12) 0.0138(12) -0.0030(10) -0.0061(9) -0.0007(9) C1 0.0128(13) 0.0150(14) 0.0129(14) -0.0043(11) -0.0016(11) -0.0001(11) C2 0.0127(13) 0.0146(14) 0.0178(15) -0.0043(11) -0.0056(11) 0.0010(11) C3 0.0249(16) 0.0176(15) 0.0181(15) -0.0012(12) -0.0097(12) -0.0030(12) C4 0.0265(16) 0.0216(16) 0.0235(16) -0.0059(13) -0.0139(13) -0.0026(13) C5 0.0252(16) 0.0155(15) 0.0256(17) -0.0022(13) -0.0066(13) -0.0041(12) C6 0.0264(16) 0.0169(16) 0.0223(16) 0.0009(13) -0.0086(13) -0.0036(13) C7 0.0199(14) 0.0170(15) 0.0140(14) -0.0055(12) -0.0052(11) -0.0013(12) C8 0.038(2) 0.0242(18) 0.0320(19) -0.0045(15) -0.0121(16) -0.0090(15) C9 0.067(3) 0.039(2) 0.050(3) -0.003(2) -0.007(2) -0.032(2) C10 0.0129(13) 0.0124(14) 0.0127(14) -0.0025(11) -0.0030(11) 0.0002(11) C11 0.0142(13) 0.0087(13) 0.0208(15) -0.0030(11) -0.0050(11) -0.0006(10) C12 0.0147(14) 0.0180(15) 0.0189(15) -0.0046(12) -0.0038(11) -0.0009(11) C13 0.0224(15) 0.0161(15) 0.0209(16) 0.0006(12) -0.0068(13) -0.0020(12) C14 0.0183(15) 0.0130(15) 0.0371(19) -0.0050(13) -0.0081(13) -0.0023(12) C15 0.0223(16) 0.0187(16) 0.0357(18) -0.0089(14) -0.0155(14) -0.0018(12) C16 0.0223(15) 0.0169(15) 0.0232(16) -0.0038(12) -0.0130(13) 0.0001(12) C17 0.0323(19) 0.0123(16) 0.052(2) -0.0002(15) -0.0211(17) -0.0045(13) C18 0.095(4) 0.047(3) 0.059(3) -0.026(2) 0.029(3) -0.051(3) C19 0.0124(13) 0.0092(13) 0.0190(15) -0.0030(11) -0.0029(11) -0.0034(10) C20 0.0118(13) 0.0159(14) 0.0163(14) -0.0030(11) -0.0041(11) -0.0032(11) C21 0.0148(14) 0.0218(16) 0.0192(15) -0.0016(12) -0.0059(12) -0.0015(12) C22 0.0166(15) 0.0242(17) 0.0253(17) -0.0089(13) -0.0012(12) 0.0035(12) C23 0.0168(15) 0.0317(19) 0.0248(17) -0.0124(14) 0.0009(13) -0.0041(13) C24 0.0189(15) 0.040(2) 0.0136(15) -0.0015(14) -0.0038(12) -0.0021(14) C25 0.0159(14) 0.0198(16) 0.0198(15) -0.0007(12) -0.0056(12) -0.0016(12) C26 0.0290(18) 0.046(2) 0.0293(19) -0.0184(17) -0.0010(15) -0.0018(16) C27 0.0309(19) 0.059(3) 0.0260(19) -0.0149(18) -0.0042(15) 0.0077(18) C37 0.0119(13) 0.0168(15) 0.0209(15) -0.0076(12) -0.0076(11) 0.0008(11) C38 0.0107(13) 0.0213(16) 0.0190(15) -0.0082(12) -0.0065(11) 0.0007(11) C39 0.0169(14) 0.0177(15) 0.0193(15) -0.0060(12) -0.0040(12) 0.0013(12) C40 0.0196(15) 0.0187(15) 0.0283(17) -0.0130(13) -0.0069(13) 0.0015(12) C41 0.0194(15) 0.0305(18) 0.0230(16) -0.0139(14) -0.0035(13) 0.0011(13) C42 0.0311(18) 0.0311(19) 0.0173(16) -0.0056(14) -0.0015(13) -0.0109(15) C43 0.0281(17) 0.0206(16) 0.0202(16) -0.0068(13) -0.0054(13) -0.0069(13) C44 0.0330(18) 0.034(2) 0.0236(17) -0.0167(15) -0.0010(14) -0.0053(15) C45 0.0329(19) 0.049(2) 0.0198(17) -0.0136(16) -0.0067(14) -0.0085(16) C46 0.0144(13) 0.0162(15) 0.0187(15) -0.0067(12) -0.0087(11) 0.0024(11) C47 0.0151(14) 0.0184(15) 0.0196(15) -0.0074(12) -0.0077(12) 0.0013(11) C48 0.0265(16) 0.0191(16) 0.0211(16) -0.0070(13) -0.0076(13) -0.0026(13) C49 0.0309(18) 0.0196(17) 0.0326(19) -0.0133(14) -0.0103(15) -0.0005(14) C50 0.0217(16) 0.0330(19) 0.0305(18) -0.0205(15) -0.0053(14) -0.0004(14) C51 0.0261(17) 0.036(2) 0.0238(17) -0.0100(15) -0.0012(14) -0.0087(15) C52 0.0247(16) 0.0302(18) 0.0228(17) -0.0071(14) -0.0053(13) -0.0091(14) C53 0.039(2) 0.044(2) 0.037(2) -0.0270(18) 0.0028(17) -0.0126(17) C54 0.058(3) 0.063(3) 0.0227(19) -0.0172(18) -0.0070(18) -0.029(2) C55 0.0142(13) 0.0169(15) 0.0119(14) -0.0018(11) -0.0049(11) -0.0002(11) C56 0.0257(16) 0.0122(14) 0.0203(15) 0.0013(12) -0.0057(13) -0.0046(12) C57 0.0245(16) 0.0143(15) 0.0260(17) -0.0034(13) -0.0107(13) 0.0053(12) C58 0.0177(14) 0.0182(15) 0.0185(15) -0.0043(12) -0.0066(12) 0.0049(12) C59 0.0197(16) 0.0239(17) 0.0292(18) -0.0033(14) -0.0108(13) 0.0055(13) C60 0.0129(14) 0.0332(19) 0.0300(18) -0.0069(15) -0.0086(13) 0.0029(13) C61 0.0141(14) 0.0245(17) 0.0181(15) -0.0064(13) -0.0041(12) 0.0004(12) C62 0.0137(14) 0.0338(19) 0.0182(15) -0.0053(13) -0.0052(12) -0.0070(13) C63 0.0208(15) 0.0226(16) 0.0193(16) -0.0024(13) -0.0072(12) -0.0094(12) C64 0.0205(15) 0.0184(15) 0.0185(15) -0.0017(12) -0.0087(12) -0.0037(12) C65 0.0150(13) 0.0149(14) 0.0115(14) -0.0030(11) -0.0055(11) 0.0008(11) C66 0.0139(13) 0.0156(14) 0.0136(14) -0.0044(11) -0.0040(11) -0.0009(11) C67 0.0217(15) 0.0203(16) 0.0179(15) -0.0025(12) -0.0072(12) -0.0053(12) C68 0.0201(15) 0.0256(17) 0.0203(16) -0.0006(13) -0.0062(12) -0.0087(13) C69 0.0122(14) 0.0362(19) 0.0203(16) -0.0082(14) -0.0038(12) -0.0065(13) C70 0.0136(14) 0.0285(17) 0.0173(15) -0.0038(13) -0.0054(12) -0.0007(12) C71 0.0136(15) 0.039(2) 0.0361(19) -0.0087(16) -0.0133(14) 0.0066(14) C72 0.0234(17) 0.0281(18) 0.0336(19) -0.0076(15) -0.0139(14) 0.0081(14) C73 0.0190(15) 0.0240(17) 0.0223(16) -0.0054(13) -0.0101(13) 0.0048(13) C74 0.0306(17) 0.0175(16) 0.0258(17) -0.0041(13) -0.0167(14) 0.0067(13) C75 0.0293(17) 0.0117(14) 0.0218(16) -0.0036(12) -0.0104(13) -0.0010(12) C76 0.0194(14) 0.0162(15) 0.0169(15) -0.0048(12) -0.0069(12) -0.0023(11) C77 0.0160(14) 0.0206(16) 0.0121(14) -0.0045(12) -0.0065(11) 0.0006(11) C78 0.0153(14) 0.0208(15) 0.0100(13) -0.0022(11) -0.0059(11) -0.0010(11) C28 0.0126(13) 0.0104(13) 0.0186(15) -0.0021(11) -0.0050(11) -0.0030(10) C29 0.0122(13) 0.0143(14) 0.0194(15) -0.0030(12) -0.0039(11) -0.0023(11) C30 0.0150(14) 0.023(2) 0.0195(16) -0.0007(13) -0.0052(13) 0.0006(16) C31 0.0226(19) 0.026(2) 0.0124(16) 0.0009(15) -0.0073(14) -0.0044(16) C32 0.0181(18) 0.020(2) 0.0195(18) -0.0082(15) 0.0009(14) -0.0067(14) C33 0.0108(17) 0.023(2) 0.0238(18) -0.0055(16) 0.0016(14) 0.0020(14) C34 0.016(2) 0.023(2) 0.0153(15) -0.0018(14) -0.0038(14) -0.001(2) C35 0.024(2) 0.029(2) 0.0183(19) -0.0075(16) 0.0035(15) 0.0010(16) C36 0.035(2) 0.033(2) 0.021(2) -0.0112(18) -0.0017(19) -0.0044(18) C29' 0.0122(13) 0.0143(14) 0.0194(15) -0.0030(12) -0.0039(11) -0.0023(11) C30' 0.0150(14) 0.023(2) 0.0195(16) -0.0007(13) -0.0052(13) 0.0006(16) C31' 0.0226(19) 0.026(2) 0.0124(16) 0.0009(15) -0.0073(14) -0.0044(16) C32' 0.0181(18) 0.020(2) 0.0195(18) -0.0082(15) 0.0009(14) -0.0067(14) C33' 0.0108(17) 0.023(2) 0.0238(18) -0.0055(16) 0.0016(14) 0.0020(14) C34' 0.016(2) 0.023(2) 0.0153(15) -0.0018(14) -0.0038(14) -0.001(2) C35' 0.016(14) 0.12(4) 0.04(2) -0.04(2) -0.011(15) -0.013(18) C36' 0.035(2) 0.033(2) 0.021(2) -0.0112(18) -0.0017(19) -0.0044(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Eu1 O1 2.3608(18) . ? Eu1 O3 2.3737(19) . ? Eu1 O5 2.3778(18) . ? Eu1 O10 2.4113(18) . ? Eu1 O7 2.4339(19) . ? Eu1 O9 2.4754(19) . ? Eu1 N2 2.593(2) . ? Eu1 N1 2.641(2) . ? Eu1 O8 2.7248(19) . ? Eu1 C37 2.807(3) . ? Eu1 C28 2.941(2) . ? Eu1 Eu2 3.9921(3) . ? Eu2 O2 2.3716(19) . ? Eu2 O8 2.3717(19) . ? Eu2 O4 2.3732(18) . ? Eu2 O12 2.4289(19) . ? Eu2 O6 2.4434(19) . ? Eu2 O11 2.455(2) . ? Eu2 N3 2.589(2) . ? Eu2 N4 2.645(2) . ? Eu2 O5 2.6995(19) . ? Eu2 C46 2.806(3) . ? Eu2 C19 2.939(3) . ? O1 C1 1.265(3) . ? O2 C1 1.261(3) . ? O3 C10 1.266(3) . ? O4 C10 1.262(3) . ? O5 C19 1.271(3) . ? O6 C19 1.254(3) . ? O7 C28 1.250(3) . ? O8 C28 1.278(3) . ? O9 C37 1.250(3) . ? O10 C37 1.282(3) . ? O11 C46 1.259(3) . ? O12 C46 1.275(3) . ? N1 C55 1.318(3) . ? N1 C66 1.362(3) . ? N2 C64 1.323(3) . ? N2 C65 1.365(3) . ? N3 C67 1.321(3) . ? N3 C78 1.361(4) . ? N4 C76 1.324(3) . ? N4 C77 1.360(3) . ? C1 C2 1.501(4) . ? C2 C3 1.389(4) . ? C2 C7 1.393(4) . ? C3 C4 1.384(4) . ? C3 H3 0.9500 . ? C4 C5 1.397(4) . ? C4 H4 0.9500 . ? C5 C6 1.387(4) . ? C5 C8 1.516(4) . ? C6 C7 1.388(4) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 C9 1.486(5) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.502(4) . ? C11 C12 1.386(4) . ? C11 C16 1.394(4) . ? C12 C13 1.389(4) . ? C12 H12 0.9500 . ? C13 C14 1.390(4) . ? C13 H13 0.9500 . ? C14 C15 1.380(4) . ? C14 C17 1.515(4) . ? C15 C16 1.389(4) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 C18 1.507(5) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.501(4) . ? C20 C25 1.386(4) . ? C20 C21 1.392(4) . ? C21 C22 1.387(4) . ? C21 H21 0.9500 . ? C22 C23 1.387(4) . ? C22 H22 0.9500 . ? C23 C24 1.396(4) . ? C23 C26 1.522(4) . ? C24 C25 1.380(4) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C27 1.512(5) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C37 C38 1.493(4) . ? C38 C39 1.387(4) . ? C38 C43 1.393(4) . ? C39 C40 1.385(4) . ? C39 H39 0.9500 . ? C40 C41 1.391(4) . ? C40 H40 0.9500 . ? C41 C42 1.382(4) . ? C41 C44 1.519(4) . ? C42 C43 1.379(4) . ? C42 H42 0.9500 . ? C43 H43 0.9500 . ? C44 C45 1.526(4) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 C47 1.487(4) . ? C47 C48 1.387(4) . ? C47 C52 1.388(4) . ? C48 C49 1.383(4) . ? C48 H48 0.9500 . ? C49 C50 1.382(4) . ? C49 H49 0.9500 . ? C50 C51 1.388(4) . ? C50 C53 1.515(4) . ? C51 C52 1.377(4) . ? C51 H51 0.9500 . ? C52 H52 0.9500 . ? C53 C54 1.531(5) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 C56 1.398(4) . ? C55 H55 0.9500 . ? C56 C57 1.366(4) . ? C56 H56 0.9500 . ? C57 C58 1.407(4) . ? C57 H57 0.9500 . ? C58 C66 1.410(4) . ? C58 C59 1.436(4) . ? C59 C60 1.346(4) . ? C59 H59 0.9500 . ? C60 C61 1.433(4) . ? C60 H60 0.9500 . ? C61 C62 1.406(4) . ? C61 C65 1.412(4) . ? C62 C63 1.363(4) . ? C62 H62 0.9500 . ? C63 C64 1.408(4) . ? C63 H63 0.9500 . ? C64 H64 0.9500 . ? C65 C66 1.435(4) . ? C67 C68 1.406(4) . ? C67 H67 0.9500 . ? C68 C69 1.371(4) . ? C68 H68 0.9500 . ? C69 C70 1.399(4) . ? C69 H69 0.9500 . ? C70 C78 1.414(4) . ? C70 C71 1.431(4) . ? C71 C72 1.344(5) . ? C71 H71 0.9500 . ? C72 C73 1.425(4) . ? C72 H72 0.9500 . ? C73 C74 1.402(4) . ? C73 C77 1.415(4) . ? C74 C75 1.364(4) . ? C74 H74 0.9500 . ? C75 C76 1.404(4) . ? C75 H75 0.9500 . ? C76 H76 0.9500 . ? C77 C78 1.442(4) . ? C28 C29 1.4896(19) . ? C29 C34 1.387(4) . ? C29 C30 1.389(4) . ? C30 C31 1.377(6) . ? C30 H30 0.9500 . ? C31 C32 1.392(4) . ? C31 H31 0.9500 . ? C32 C33 1.394(4) . ? C32 C35 1.514(4) . ? C33 C34 1.378(4) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 C36 1.514(5) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C30' C31' 1.377(7) . ? C30' H30' 0.9500 . ? C31' C32' 1.393(5) . ? C31' H31' 0.9500 . ? C32' C33' 1.395(5) . ? C32' C35' 1.515(5) . ? C33' C34' 1.378(5) . ? C33' H33' 0.9500 . ? C34' H34' 0.9500 . ? C35' C36' 1.514(6) . ? C35' H35C 0.9900 . ? C35' H35D 0.9900 . ? C36' H36D 0.9800 . ? C36' H36E 0.9800 . ? C36' H36F 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Eu1 O3 135.88(6) . . ? O1 Eu1 O5 77.78(6) . . ? O3 Eu1 O5 74.29(6) . . ? O1 Eu1 O10 126.92(6) . . ? O3 Eu1 O10 87.75(6) . . ? O5 Eu1 O10 91.97(6) . . ? O1 Eu1 O7 78.63(6) . . ? O3 Eu1 O7 91.33(6) . . ? O5 Eu1 O7 126.47(6) . . ? O10 Eu1 O7 139.66(6) . . ? O1 Eu1 O9 73.47(6) . . ? O3 Eu1 O9 130.77(6) . . ? O5 Eu1 O9 77.75(6) . . ? O10 Eu1 O9 53.51(6) . . ? O7 Eu1 O9 137.61(6) . . ? O1 Eu1 N2 78.93(7) . . ? O3 Eu1 N2 139.12(7) . . ? O5 Eu1 N2 144.93(7) . . ? O10 Eu1 N2 81.50(7) . . ? O7 Eu1 N2 73.14(7) . . ? O9 Eu1 N2 70.68(7) . . ? O1 Eu1 N1 134.38(7) . . ? O3 Eu1 N1 76.39(7) . . ? O5 Eu1 N1 147.43(7) . . ? O10 Eu1 N1 72.93(6) . . ? O7 Eu1 N1 67.70(6) . . ? O9 Eu1 N1 112.34(7) . . ? N2 Eu1 N1 62.74(7) . . ? O1 Eu1 O8 68.57(6) . . ? O3 Eu1 O8 72.12(6) . . ? O5 Eu1 O8 76.50(6) . . ? O10 Eu1 O8 158.79(6) . . ? O7 Eu1 O8 50.18(6) . . ? O9 Eu1 O8 137.62(6) . . ? N2 Eu1 O8 118.07(6) . . ? N1 Eu1 O8 107.50(6) . . ? O1 Eu1 C37 99.83(8) . . ? O3 Eu1 C37 110.82(7) . . ? O5 Eu1 C37 84.94(7) . . ? O10 Eu1 C37 27.10(7) . . ? O7 Eu1 C37 146.39(7) . . ? O9 Eu1 C37 26.43(7) . . ? N2 Eu1 C37 73.63(7) . . ? N1 Eu1 C37 92.52(8) . . ? O8 Eu1 C37 159.73(7) . . ? O1 Eu1 C28 69.83(7) . . ? O3 Eu1 C28 83.24(7) . . ? O5 Eu1 C28 101.81(7) . . ? O10 Eu1 C28 160.78(7) . . ? O7 Eu1 C28 24.66(6) . . ? O9 Eu1 C28 142.41(7) . . ? N2 Eu1 C28 94.28(7) . . ? N1 Eu1 C28 88.43(7) . . ? O8 Eu1 C28 25.70(6) . . ? C37 Eu1 C28 165.73(8) . . ? O1 Eu1 Eu2 68.05(4) . . ? O3 Eu1 Eu2 68.40(4) . . ? O5 Eu1 Eu2 41.11(4) . . ? O10 Eu1 Eu2 130.63(5) . . ? O7 Eu1 Eu2 85.46(4) . . ? O9 Eu1 Eu2 111.88(4) . . ? N2 Eu1 Eu2 143.63(5) . . ? N1 Eu1 Eu2 134.89(5) . . ? O8 Eu1 Eu2 35.39(4) . . ? C37 Eu1 Eu2 125.57(6) . . ? C28 Eu1 Eu2 60.82(5) . . ? O2 Eu2 O8 73.78(6) . . ? O2 Eu2 O4 135.91(6) . . ? O8 Eu2 O4 78.11(6) . . ? O2 Eu2 O12 87.20(6) . . ? O8 Eu2 O12 89.42(6) . . ? O4 Eu2 O12 126.02(6) . . ? O2 Eu2 O6 90.88(6) . . ? O8 Eu2 O6 127.40(6) . . ? O4 Eu2 O6 79.95(6) . . ? O12 Eu2 O6 140.85(6) . . ? O2 Eu2 O11 131.34(7) . . ? O8 Eu2 O11 77.85(6) . . ? O4 Eu2 O11 72.43(6) . . ? O12 Eu2 O11 53.59(6) . . ? O6 Eu2 O11 137.46(6) . . ? O2 Eu2 N3 137.82(7) . . ? O8 Eu2 N3 146.27(7) . . ? O4 Eu2 N3 80.52(7) . . ? O12 Eu2 N3 82.39(7) . . ? O6 Eu2 N3 73.11(7) . . ? O11 Eu2 N3 70.95(7) . . ? O2 Eu2 N4 75.18(7) . . ? O8 Eu2 N4 144.83(7) . . ? O4 Eu2 N4 136.85(7) . . ? O12 Eu2 N4 72.90(7) . . ? O6 Eu2 N4 68.85(6) . . ? O11 Eu2 N4 112.02(7) . . ? N3 Eu2 N4 62.67(7) . . ? O2 Eu2 O5 72.81(6) . . ? O8 Eu2 O5 77.10(6) . . ? O4 Eu2 O5 68.23(6) . . ? O12 Eu2 O5 158.28(6) . . ? O6 Eu2 O5 50.36(6) . . ? O11 Eu2 O5 136.71(6) . . ? N3 Eu2 O5 118.13(6) . . ? N4 Eu2 O5 108.84(6) . . ? O2 Eu2 C46 110.31(7) . . ? O8 Eu2 C46 83.08(7) . . ? O4 Eu2 C46 99.04(7) . . ? O12 Eu2 C46 26.98(7) . . ? O6 Eu2 C46 147.67(7) . . ? O11 Eu2 C46 26.62(7) . . ? N3 Eu2 C46 74.86(7) . . ? N4 Eu2 C46 92.58(7) . . ? O5 Eu2 C46 158.21(7) . . ? O2 Eu2 C19 82.46(7) . . ? O8 Eu2 C19 102.58(7) . . ? O4 Eu2 C19 71.28(7) . . ? O12 Eu2 C19 161.21(7) . . ? O6 Eu2 C19 24.82(6) . . ? O11 Eu2 C19 142.72(7) . . ? N3 Eu2 C19 94.80(7) . . ? N4 Eu2 C19 89.26(7) . . ? O5 Eu2 C19 25.61(6) . . ? C46 Eu2 C19 167.15(8) . . ? O2 Eu2 Eu1 68.37(4) . . ? O8 Eu2 Eu1 41.71(4) . . ? O4 Eu2 Eu1 67.99(4) . . ? O12 Eu2 Eu1 128.89(5) . . ? O6 Eu2 Eu1 85.73(4) . . ? O11 Eu2 Eu1 111.85(4) . . ? N3 Eu2 Eu1 144.72(5) . . ? N4 Eu2 Eu1 134.88(5) . . ? O5 Eu2 Eu1 35.39(4) . . ? C46 Eu2 Eu1 124.21(6) . . ? C19 Eu2 Eu1 60.92(5) . . ? C1 O1 Eu1 136.55(17) . . ? C1 O2 Eu2 137.40(17) . . ? C10 O3 Eu1 137.31(17) . . ? C10 O4 Eu2 135.70(17) . . ? C19 O5 Eu1 167.36(18) . . ? C19 O5 Eu2 87.77(16) . . ? Eu1 O5 Eu2 103.49(7) . . ? C19 O6 Eu2 100.29(16) . . ? C28 O7 Eu1 101.00(15) . . ? C28 O8 Eu2 166.02(17) . . ? C28 O8 Eu1 86.63(14) . . ? Eu2 O8 Eu1 102.91(7) . . ? C37 O9 Eu1 91.75(16) . . ? C37 O10 Eu1 93.90(16) . . ? C46 O11 Eu2 92.45(16) . . ? C46 O12 Eu2 93.25(16) . . ? C55 N1 C66 117.7(2) . . ? C55 N1 Eu1 123.12(18) . . ? C66 N1 Eu1 118.96(18) . . ? C64 N2 C65 117.8(2) . . ? C64 N2 Eu1 121.24(19) . . ? C65 N2 Eu1 120.68(18) . . ? C67 N3 C78 117.8(2) . . ? C67 N3 Eu2 120.98(19) . . ? C78 N3 Eu2 120.82(18) . . ? C76 N4 C77 117.4(2) . . ? C76 N4 Eu2 123.27(19) . . ? C77 N4 Eu2 119.18(18) . . ? O2 C1 O1 125.7(3) . . ? O2 C1 C2 117.6(2) . . ? O1 C1 C2 116.7(2) . . ? C3 C2 C7 119.0(3) . . ? C3 C2 C1 120.3(3) . . ? C7 C2 C1 120.5(3) . . ? C4 C3 C2 120.4(3) . . ? C4 C3 H3 119.8 . . ? C2 C3 H3 119.8 . . ? C3 C4 C5 120.9(3) . . ? C3 C4 H4 119.6 . . ? C5 C4 H4 119.6 . . ? C6 C5 C4 118.4(3) . . ? C6 C5 C8 120.4(3) . . ? C4 C5 C8 121.1(3) . . ? C5 C6 C7 121.0(3) . . ? C5 C6 H6 119.5 . . ? C7 C6 H6 119.5 . . ? C6 C7 C2 120.3(3) . . ? C6 C7 H7 119.9 . . ? C2 C7 H7 119.9 . . ? C9 C8 C5 114.9(3) . . ? C9 C8 H8A 108.5 . . ? C5 C8 H8A 108.5 . . ? C9 C8 H8B 108.5 . . ? C5 C8 H8B 108.5 . . ? H8A C8 H8B 107.5 . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? O4 C10 O3 125.6(3) . . ? O4 C10 C11 116.9(2) . . ? O3 C10 C11 117.5(2) . . ? C12 C11 C16 118.5(3) . . ? C12 C11 C10 121.4(3) . . ? C16 C11 C10 120.0(3) . . ? C11 C12 C13 120.5(3) . . ? C11 C12 H12 119.7 . . ? C13 C12 H12 119.7 . . ? C12 C13 C14 121.1(3) . . ? C12 C13 H13 119.5 . . ? C14 C13 H13 119.5 . . ? C15 C14 C13 118.2(3) . . ? C15 C14 C17 122.0(3) . . ? C13 C14 C17 119.8(3) . . ? C14 C15 C16 121.2(3) . . ? C14 C15 H15 119.4 . . ? C16 C15 H15 119.4 . . ? C15 C16 C11 120.4(3) . . ? C15 C16 H16 119.8 . . ? C11 C16 H16 119.8 . . ? C18 C17 C14 111.7(3) . . ? C18 C17 H17A 109.3 . . ? C14 C17 H17A 109.3 . . ? C18 C17 H17B 109.3 . . ? C14 C17 H17B 109.3 . . ? H17A C17 H17B 107.9 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? O6 C19 O5 121.3(2) . . ? O6 C19 C20 119.0(2) . . ? O5 C19 C20 119.7(2) . . ? O6 C19 Eu2 54.89(14) . . ? O5 C19 Eu2 66.62(14) . . ? C20 C19 Eu2 172.68(18) . . ? C25 C20 C21 118.9(3) . . ? C25 C20 C19 121.6(3) . . ? C21 C20 C19 119.4(2) . . ? C22 C21 C20 120.0(3) . . ? C22 C21 H21 120.0 . . ? C20 C21 H21 120.0 . . ? C21 C22 C23 121.4(3) . . ? C21 C22 H22 119.3 . . ? C23 C22 H22 119.3 . . ? C22 C23 C24 117.9(3) . . ? C22 C23 C26 121.3(3) . . ? C24 C23 C26 120.8(3) . . ? C25 C24 C23 120.9(3) . . ? C25 C24 H24 119.5 . . ? C23 C24 H24 119.5 . . ? C24 C25 C20 120.7(3) . . ? C24 C25 H25 119.6 . . ? C20 C25 H25 119.6 . . ? C27 C26 C23 113.5(3) . . ? C27 C26 H26A 108.9 . . ? C23 C26 H26A 108.9 . . ? C27 C26 H26B 108.9 . . ? C23 C26 H26B 108.9 . . ? H26A C26 H26B 107.7 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? O9 C37 O10 120.7(3) . . ? O9 C37 C38 120.3(3) . . ? O10 C37 C38 118.9(3) . . ? O9 C37 Eu1 61.83(14) . . ? O10 C37 Eu1 58.99(14) . . ? C38 C37 Eu1 175.8(2) . . ? C39 C38 C43 119.1(3) . . ? C39 C38 C37 120.2(3) . . ? C43 C38 C37 120.7(3) . . ? C40 C39 C38 120.6(3) . . ? C40 C39 H39 119.7 . . ? C38 C39 H39 119.7 . . ? C39 C40 C41 120.5(3) . . ? C39 C40 H40 119.7 . . ? C41 C40 H40 119.7 . . ? C42 C41 C40 118.1(3) . . ? C42 C41 C44 121.0(3) . . ? C40 C41 C44 120.7(3) . . ? C43 C42 C41 122.0(3) . . ? C43 C42 H42 119.0 . . ? C41 C42 H42 119.0 . . ? C42 C43 C38 119.5(3) . . ? C42 C43 H43 120.3 . . ? C38 C43 H43 120.3 . . ? C41 C44 C45 111.3(3) . . ? C41 C44 H44A 109.4 . . ? C45 C44 H44A 109.4 . . ? C41 C44 H44B 109.4 . . ? C45 C44 H44B 109.4 . . ? H44A C44 H44B 108.0 . . ? C44 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C44 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? O11 C46 O12 120.7(3) . . ? O11 C46 C47 119.6(3) . . ? O12 C46 C47 119.7(2) . . ? O11 C46 Eu2 60.93(14) . . ? O12 C46 Eu2 59.78(14) . . ? C47 C46 Eu2 178.9(2) . . ? C48 C47 C52 118.6(3) . . ? C48 C47 C46 119.8(3) . . ? C52 C47 C46 121.5(3) . . ? C49 C48 C47 120.9(3) . . ? C49 C48 H48 119.5 . . ? C47 C48 H48 119.5 . . ? C50 C49 C48 120.5(3) . . ? C50 C49 H49 119.7 . . ? C48 C49 H49 119.7 . . ? C49 C50 C51 118.2(3) . . ? C49 C50 C53 121.0(3) . . ? C51 C50 C53 120.8(3) . . ? C52 C51 C50 121.6(3) . . ? C52 C51 H51 119.2 . . ? C50 C51 H51 119.2 . . ? C51 C52 C47 120.0(3) . . ? C51 C52 H52 120.0 . . ? C47 C52 H52 120.0 . . ? C50 C53 C54 111.1(3) . . ? C50 C53 H53A 109.4 . . ? C54 C53 H53A 109.4 . . ? C50 C53 H53B 109.4 . . ? C54 C53 H53B 109.4 . . ? H53A C53 H53B 108.0 . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? N1 C55 C56 123.9(3) . . ? N1 C55 H55 118.1 . . ? C56 C55 H55 118.1 . . ? C57 C56 C55 119.1(3) . . ? C57 C56 H56 120.5 . . ? C55 C56 H56 120.5 . . ? C56 C57 C58 119.1(3) . . ? C56 C57 H57 120.5 . . ? C58 C57 H57 120.5 . . ? C57 C58 C66 117.8(3) . . ? C57 C58 C59 122.6(3) . . ? C66 C58 C59 119.5(3) . . ? C60 C59 C58 121.0(3) . . ? C60 C59 H59 119.5 . . ? C58 C59 H59 119.5 . . ? C59 C60 C61 121.0(3) . . ? C59 C60 H60 119.5 . . ? C61 C60 H60 119.5 . . ? C62 C61 C65 118.1(3) . . ? C62 C61 C60 122.6(3) . . ? C65 C61 C60 119.3(3) . . ? C63 C62 C61 119.7(3) . . ? C63 C62 H62 120.2 . . ? C61 C62 H62 120.2 . . ? C62 C63 C64 118.5(3) . . ? C62 C63 H63 120.8 . . ? C64 C63 H63 120.8 . . ? N2 C64 C63 124.0(3) . . ? N2 C64 H64 118.0 . . ? C63 C64 H64 118.0 . . ? N2 C65 C61 122.1(3) . . ? N2 C65 C66 118.2(2) . . ? C61 C65 C66 119.7(3) . . ? N1 C66 C58 122.4(3) . . ? N1 C66 C65 118.3(2) . . ? C58 C66 C65 119.3(3) . . ? N3 C67 C68 123.6(3) . . ? N3 C67 H67 118.2 . . ? C68 C67 H67 118.2 . . ? C69 C68 C67 118.8(3) . . ? C69 C68 H68 120.6 . . ? C67 C68 H68 120.6 . . ? C68 C69 C70 119.4(3) . . ? C68 C69 H69 120.3 . . ? C70 C69 H69 120.3 . . ? C69 C70 C78 117.8(3) . . ? C69 C70 C71 122.6(3) . . ? C78 C70 C71 119.6(3) . . ? C72 C71 C70 120.8(3) . . ? C72 C71 H71 119.6 . . ? C70 C71 H71 119.6 . . ? C71 C72 C73 121.8(3) . . ? C71 C72 H72 119.1 . . ? C73 C72 H72 119.1 . . ? C74 C73 C77 117.4(3) . . ? C74 C73 C72 123.5(3) . . ? C77 C73 C72 119.1(3) . . ? C75 C74 C73 120.0(3) . . ? C75 C74 H74 120.0 . . ? C73 C74 H74 120.0 . . ? C74 C75 C76 118.4(3) . . ? C74 C75 H75 120.8 . . ? C76 C75 H75 120.8 . . ? N4 C76 C75 124.1(3) . . ? N4 C76 H76 118.0 . . ? C75 C76 H76 118.0 . . ? N4 C77 C73 122.7(3) . . ? N4 C77 C78 117.8(2) . . ? C73 C77 C78 119.5(3) . . ? N3 C78 C70 122.5(3) . . ? N3 C78 C77 118.3(2) . . ? C70 C78 C77 119.2(3) . . ? O7 C28 O8 121.3(2) . . ? O7 C28 C29 118.8(2) . . ? O8 C28 C29 119.9(2) . . ? O7 C28 Eu1 54.33(12) . . ? O8 C28 Eu1 67.66(13) . . ? C29 C28 Eu1 168.12(19) . . ? C34 C29 C30 118.9(3) . . ? C34 C29 C28 119.3(2) . . ? C30 C29 C28 121.7(3) . . ? C31 C30 C29 120.4(4) . . ? C31 C30 H30 119.8 . . ? C29 C30 H30 119.8 . . ? C30 C31 C32 121.0(3) . . ? C30 C31 H31 119.5 . . ? C32 C31 H31 119.5 . . ? C31 C32 C33 118.2(3) . . ? C31 C32 C35 121.3(3) . . ? C33 C32 C35 120.5(3) . . ? C34 C33 C32 120.7(3) . . ? C34 C33 H33 119.6 . . ? C32 C33 H33 119.6 . . ? C33 C34 C29 120.6(3) . . ? C33 C34 H34 119.7 . . ? C29 C34 H34 119.7 . . ? C32 C35 C36 112.7(3) . . ? C32 C35 H35A 109.1 . . ? C36 C35 H35A 109.1 . . ? C32 C35 H35B 109.1 . . ? C36 C35 H35B 109.1 . . ? H35A C35 H35B 107.8 . . ? C31' C30' H30' 119.5 . . ? C30' C31' C32' 121.4(5) . . ? C30' C31' H31' 119.3 . . ? C32' C31' H31' 119.3 . . ? C31' C32' C33' 117.2(4) . . ? C31' C32' C35' 121.3(5) . . ? C33' C32' C35' 120.5(5) . . ? C34' C33' C32' 121.0(5) . . ? C34' C33' H33' 119.5 . . ? C32' C33' H33' 119.5 . . ? C33' C34' H34' 119.3 . . ? C36' C35' C32' 113.2(5) . . ? C36' C35' H35C 108.9 . . ? C32' C35' H35C 108.9 . . ? C36' C35' H35D 108.9 . . ? C32' C35' H35D 108.9 . . ? H35C C35' H35D 107.7 . . ? C35' C36' H36D 109.5 . . ? C35' C36' H36E 109.5 . . ? H36D C36' H36E 109.5 . . ? C35' C36' H36F 109.5 . . ? H36D C36' H36F 109.5 . . ? H36E C36' H36F 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 Eu1 Eu2 O2 -6.08(7) . . . . ? O3 Eu1 Eu2 O2 -178.87(7) . . . . ? O5 Eu1 Eu2 O2 90.51(9) . . . . ? O10 Eu1 Eu2 O2 114.42(8) . . . . ? O7 Eu1 Eu2 O2 -85.63(7) . . . . ? O9 Eu1 Eu2 O2 54.41(7) . . . . ? N2 Eu1 Eu2 O2 -32.38(10) . . . . ? N1 Eu1 Eu2 O2 -137.59(8) . . . . ? O8 Eu1 Eu2 O2 -89.61(8) . . . . ? C37 Eu1 Eu2 O2 80.36(9) . . . . ? C28 Eu1 Eu2 O2 -84.50(8) . . . . ? O1 Eu1 Eu2 O8 83.53(8) . . . . ? O3 Eu1 Eu2 O8 -89.26(8) . . . . ? O5 Eu1 Eu2 O8 -179.88(9) . . . . ? O10 Eu1 Eu2 O8 -155.97(9) . . . . ? O7 Eu1 Eu2 O8 3.98(8) . . . . ? O9 Eu1 Eu2 O8 144.02(8) . . . . ? N2 Eu1 Eu2 O8 57.22(11) . . . . ? N1 Eu1 Eu2 O8 -47.98(10) . . . . ? C37 Eu1 Eu2 O8 169.97(10) . . . . ? C28 Eu1 Eu2 O8 5.11(9) . . . . ? O1 Eu1 Eu2 O4 -179.60(7) . . . . ? O3 Eu1 Eu2 O4 7.61(7) . . . . ? O5 Eu1 Eu2 O4 -83.01(8) . . . . ? O10 Eu1 Eu2 O4 -59.10(8) . . . . ? O7 Eu1 Eu2 O4 100.84(7) . . . . ? O9 Eu1 Eu2 O4 -119.11(7) . . . . ? N2 Eu1 Eu2 O4 154.09(10) . . . . ? N1 Eu1 Eu2 O4 48.89(8) . . . . ? O8 Eu1 Eu2 O4 96.87(8) . . . . ? C37 Eu1 Eu2 O4 -93.16(9) . . . . ? C28 Eu1 Eu2 O4 101.98(8) . . . . ? O1 Eu1 Eu2 O12 61.14(8) . . . . ? O3 Eu1 Eu2 O12 -111.65(8) . . . . ? O5 Eu1 Eu2 O12 157.73(9) . . . . ? O10 Eu1 Eu2 O12 -178.36(8) . . . . ? O7 Eu1 Eu2 O12 -18.42(7) . . . . ? O9 Eu1 Eu2 O12 121.63(7) . . . . ? N2 Eu1 Eu2 O12 34.83(11) . . . . ? N1 Eu1 Eu2 O12 -70.38(9) . . . . ? O8 Eu1 Eu2 O12 -22.39(9) . . . . ? C37 Eu1 Eu2 O12 147.58(9) . . . . ? C28 Eu1 Eu2 O12 -17.28(8) . . . . ? O1 Eu1 Eu2 O6 -98.73(7) . . . . ? O3 Eu1 Eu2 O6 88.49(7) . . . . ? O5 Eu1 Eu2 O6 -2.13(8) . . . . ? O10 Eu1 Eu2 O6 21.78(7) . . . . ? O7 Eu1 Eu2 O6 -178.28(6) . . . . ? O9 Eu1 Eu2 O6 -38.23(6) . . . . ? N2 Eu1 Eu2 O6 -125.03(10) . . . . ? N1 Eu1 Eu2 O6 129.76(8) . . . . ? O8 Eu1 Eu2 O6 177.75(8) . . . . ? C37 Eu1 Eu2 O6 -12.28(8) . . . . ? C28 Eu1 Eu2 O6 -177.15(7) . . . . ? O1 Eu1 Eu2 O11 121.26(7) . . . . ? O3 Eu1 Eu2 O11 -51.52(7) . . . . ? O5 Eu1 Eu2 O11 -142.14(8) . . . . ? O10 Eu1 Eu2 O11 -118.23(8) . . . . ? O7 Eu1 Eu2 O11 41.71(7) . . . . ? O9 Eu1 Eu2 O11 -178.24(6) . . . . ? N2 Eu1 Eu2 O11 94.96(10) . . . . ? N1 Eu1 Eu2 O11 -10.25(8) . . . . ? O8 Eu1 Eu2 O11 37.73(8) . . . . ? C37 Eu1 Eu2 O11 -152.29(9) . . . . ? C28 Eu1 Eu2 O11 42.84(8) . . . . ? O1 Eu1 Eu2 N3 -151.14(10) . . . . ? O3 Eu1 Eu2 N3 36.08(10) . . . . ? O5 Eu1 Eu2 N3 -54.54(12) . . . . ? O10 Eu1 Eu2 N3 -30.63(11) . . . . ? O7 Eu1 Eu2 N3 129.31(10) . . . . ? O9 Eu1 Eu2 N3 -90.65(10) . . . . ? N2 Eu1 Eu2 N3 -177.44(12) . . . . ? N1 Eu1 Eu2 N3 77.35(11) . . . . ? O8 Eu1 Eu2 N3 125.33(11) . . . . ? C37 Eu1 Eu2 N3 -64.70(12) . . . . ? C28 Eu1 Eu2 N3 130.44(11) . . . . ? O1 Eu1 Eu2 N4 -44.54(8) . . . . ? O3 Eu1 Eu2 N4 142.68(8) . . . . ? O5 Eu1 Eu2 N4 52.06(10) . . . . ? O10 Eu1 Eu2 N4 75.97(9) . . . . ? O7 Eu1 Eu2 N4 -124.09(8) . . . . ? O9 Eu1 Eu2 N4 15.96(8) . . . . ? N2 Eu1 Eu2 N4 -70.84(11) . . . . ? N1 Eu1 Eu2 N4 -176.05(9) . . . . ? O8 Eu1 Eu2 N4 -128.07(10) . . . . ? C37 Eu1 Eu2 N4 41.90(10) . . . . ? C28 Eu1 Eu2 N4 -122.96(9) . . . . ? O1 Eu1 Eu2 O5 -96.59(9) . . . . ? O3 Eu1 Eu2 O5 90.62(9) . . . . ? O10 Eu1 Eu2 O5 23.91(9) . . . . ? O7 Eu1 Eu2 O5 -176.15(8) . . . . ? O9 Eu1 Eu2 O5 -36.10(8) . . . . ? N2 Eu1 Eu2 O5 -122.90(11) . . . . ? N1 Eu1 Eu2 O5 131.89(10) . . . . ? O8 Eu1 Eu2 O5 179.88(9) . . . . ? C37 Eu1 Eu2 O5 -10.15(10) . . . . ? C28 Eu1 Eu2 O5 -175.01(9) . . . . ? O1 Eu1 Eu2 C46 94.40(9) . . . . ? O3 Eu1 Eu2 C46 -78.38(9) . . . . ? O5 Eu1 Eu2 C46 -169.00(10) . . . . ? O10 Eu1 Eu2 C46 -145.09(9) . . . . ? O7 Eu1 Eu2 C46 14.85(8) . . . . ? O9 Eu1 Eu2 C46 154.90(9) . . . . ? N2 Eu1 Eu2 C46 68.10(11) . . . . ? N1 Eu1 Eu2 C46 -37.11(10) . . . . ? O8 Eu1 Eu2 C46 10.87(10) . . . . ? C37 Eu1 Eu2 C46 -179.16(10) . . . . ? C28 Eu1 Eu2 C46 15.98(9) . . . . ? O1 Eu1 Eu2 C19 -99.46(8) . . . . ? O3 Eu1 Eu2 C19 87.76(8) . . . . ? O5 Eu1 Eu2 C19 -2.86(9) . . . . ? O10 Eu1 Eu2 C19 21.04(8) . . . . ? O7 Eu1 Eu2 C19 -179.01(7) . . . . ? O9 Eu1 Eu2 C19 -38.97(7) . . . . ? N2 Eu1 Eu2 C19 -125.76(11) . . . . ? N1 Eu1 Eu2 C19 129.03(9) . . . . ? O8 Eu1 Eu2 C19 177.01(9) . . . . ? C37 Eu1 Eu2 C19 -13.02(9) . . . . ? C28 Eu1 Eu2 C19 -177.88(8) . . . . ? O3 Eu1 O1 C1 30.0(3) . . . . ? O5 Eu1 O1 C1 -21.6(2) . . . . ? O10 Eu1 O1 C1 -104.8(3) . . . . ? O7 Eu1 O1 C1 110.0(3) . . . . ? O9 Eu1 O1 C1 -102.3(3) . . . . ? N2 Eu1 O1 C1 -175.2(3) . . . . ? N1 Eu1 O1 C1 152.4(2) . . . . ? O8 Eu1 O1 C1 58.5(2) . . . . ? C37 Eu1 O1 C1 -104.2(3) . . . . ? C28 Eu1 O1 C1 86.0(3) . . . . ? Eu2 Eu1 O1 C1 20.3(2) . . . . ? O8 Eu2 O2 C1 -44.6(3) . . . . ? O4 Eu2 O2 C1 7.9(3) . . . . ? O12 Eu2 O2 C1 -134.8(3) . . . . ? O6 Eu2 O2 C1 84.4(3) . . . . ? O11 Eu2 O2 C1 -101.3(3) . . . . ? N3 Eu2 O2 C1 149.8(2) . . . . ? N4 Eu2 O2 C1 152.2(3) . . . . ? O5 Eu2 O2 C1 36.6(3) . . . . ? C46 Eu2 O2 C1 -120.6(3) . . . . ? C19 Eu2 O2 C1 60.9(3) . . . . ? Eu1 Eu2 O2 C1 -0.7(2) . . . . ? O1 Eu1 O3 C10 -10.7(3) . . . . ? O5 Eu1 O3 C10 42.0(2) . . . . ? O10 Eu1 O3 C10 134.7(3) . . . . ? O7 Eu1 O3 C10 -85.6(3) . . . . ? O9 Eu1 O3 C10 99.8(3) . . . . ? N2 Eu1 O3 C10 -151.0(2) . . . . ? N1 Eu1 O3 C10 -152.3(3) . . . . ? O8 Eu1 O3 C10 -38.5(2) . . . . ? C37 Eu1 O3 C10 120.2(3) . . . . ? C28 Eu1 O3 C10 -62.3(3) . . . . ? Eu2 Eu1 O3 C10 -1.1(2) . . . . ? O2 Eu2 O4 C10 -32.0(3) . . . . ? O8 Eu2 O4 C10 19.1(2) . . . . ? O12 Eu2 O4 C10 99.5(2) . . . . ? O6 Eu2 O4 C10 -112.8(3) . . . . ? O11 Eu2 O4 C10 99.9(3) . . . . ? N3 Eu2 O4 C10 172.8(3) . . . . ? N4 Eu2 O4 C10 -156.3(2) . . . . ? O5 Eu2 O4 C10 -61.6(2) . . . . ? C46 Eu2 O4 C10 100.0(2) . . . . ? C19 Eu2 O4 C10 -88.7(3) . . . . ? Eu1 Eu2 O4 C10 -23.4(2) . . . . ? O1 Eu1 O5 C19 -137.0(8) . . . . ? O3 Eu1 O5 C19 77.6(8) . . . . ? O10 Eu1 O5 C19 -9.6(8) . . . . ? O7 Eu1 O5 C19 157.3(8) . . . . ? O9 Eu1 O5 C19 -61.5(8) . . . . ? N2 Eu1 O5 C19 -87.5(8) . . . . ? N1 Eu1 O5 C19 51.0(9) . . . . ? O8 Eu1 O5 C19 152.5(8) . . . . ? C37 Eu1 O5 C19 -35.8(8) . . . . ? C28 Eu1 O5 C19 157.0(8) . . . . ? Eu2 Eu1 O5 C19 152.5(9) . . . . ? O1 Eu1 O5 Eu2 70.51(7) . . . . ? O3 Eu1 O5 Eu2 -74.97(7) . . . . ? O10 Eu1 O5 Eu2 -162.08(7) . . . . ? O7 Eu1 O5 Eu2 4.78(10) . . . . ? O9 Eu1 O5 Eu2 145.98(7) . . . . ? N2 Eu1 O5 Eu2 119.95(10) . . . . ? N1 Eu1 O5 Eu2 -101.53(12) . . . . ? O8 Eu1 O5 Eu2 -0.07(5) . . . . ? C37 Eu1 O5 Eu2 171.72(8) . . . . ? C28 Eu1 O5 Eu2 4.45(8) . . . . ? O2 Eu2 O5 C19 109.13(16) . . . . ? O8 Eu2 O5 C19 -174.12(16) . . . . ? O4 Eu2 O5 C19 -91.94(16) . . . . ? O12 Eu2 O5 C19 132.95(19) . . . . ? O6 Eu2 O5 C19 3.04(14) . . . . ? O11 Eu2 O5 C19 -118.03(16) . . . . ? N3 Eu2 O5 C19 -26.44(17) . . . . ? N4 Eu2 O5 C19 41.98(16) . . . . ? C46 Eu2 O5 C19 -149.1(2) . . . . ? Eu1 Eu2 O5 C19 -174.20(19) . . . . ? O2 Eu2 O5 Eu1 -76.67(7) . . . . ? O8 Eu2 O5 Eu1 0.08(6) . . . . ? O4 Eu2 O5 Eu1 82.26(7) . . . . ? O12 Eu2 O5 Eu1 -52.85(18) . . . . ? O6 Eu2 O5 Eu1 177.24(11) . . . . ? O11 Eu2 O5 Eu1 56.17(11) . . . . ? N3 Eu2 O5 Eu1 147.76(7) . . . . ? N4 Eu2 O5 Eu1 -143.81(7) . . . . ? C46 Eu2 O5 Eu1 25.1(2) . . . . ? C19 Eu2 O5 Eu1 174.20(19) . . . . ? O2 Eu2 O6 C19 -69.77(16) . . . . ? O8 Eu2 O6 C19 0.36(19) . . . . ? O4 Eu2 O6 C19 66.85(16) . . . . ? O12 Eu2 O6 C19 -156.42(15) . . . . ? O11 Eu2 O6 C19 116.55(16) . . . . ? N3 Eu2 O6 C19 149.89(17) . . . . ? N4 Eu2 O6 C19 -143.50(17) . . . . ? O5 Eu2 O6 C19 -3.13(15) . . . . ? C46 Eu2 O6 C19 157.91(17) . . . . ? Eu1 Eu2 O6 C19 -1.53(15) . . . . ? O1 Eu1 O7 C28 -66.12(16) . . . . ? O3 Eu1 O7 C28 70.58(16) . . . . ? O5 Eu1 O7 C28 -0.78(19) . . . . ? O10 Eu1 O7 C28 158.66(15) . . . . ? O9 Eu1 O7 C28 -115.50(17) . . . . ? N2 Eu1 O7 C28 -147.86(17) . . . . ? N1 Eu1 O7 C28 145.28(18) . . . . ? O8 Eu1 O7 C28 5.37(15) . . . . ? C37 Eu1 O7 C28 -156.80(17) . . . . ? Eu2 Eu1 O7 C28 2.37(16) . . . . ? O2 Eu2 O8 C28 -56.7(7) . . . . ? O4 Eu2 O8 C28 157.7(7) . . . . ? O12 Eu2 O8 C28 30.6(7) . . . . ? O6 Eu2 O8 C28 -135.0(7) . . . . ? O11 Eu2 O8 C28 83.3(7) . . . . ? N3 Eu2 O8 C28 105.9(7) . . . . ? N4 Eu2 O8 C28 -27.8(8) . . . . ? O5 Eu2 O8 C28 -132.3(7) . . . . ? C46 Eu2 O8 C28 56.9(7) . . . . ? C19 Eu2 O8 C28 -134.9(7) . . . . ? Eu1 Eu2 O8 C28 -132.2(8) . . . . ? O2 Eu2 O8 Eu1 75.50(7) . . . . ? O4 Eu2 O8 Eu1 -70.16(7) . . . . ? O12 Eu2 O8 Eu1 162.75(7) . . . . ? O6 Eu2 O8 Eu1 -2.83(10) . . . . ? O11 Eu2 O8 Eu1 -144.48(7) . . . . ? N3 Eu2 O8 Eu1 -121.94(11) . . . . ? N4 Eu2 O8 Eu1 104.41(11) . . . . ? O5 Eu2 O8 Eu1 -0.07(5) . . . . ? C46 Eu2 O8 Eu1 -170.96(8) . . . . ? C19 Eu2 O8 Eu1 -2.68(8) . . . . ? O1 Eu1 O8 C28 87.78(15) . . . . ? O3 Eu1 O8 C28 -112.66(16) . . . . ? O5 Eu1 O8 C28 169.76(16) . . . . ? O10 Eu1 O8 C28 -131.64(19) . . . . ? O7 Eu1 O8 C28 -5.16(14) . . . . ? O9 Eu1 O8 C28 115.70(16) . . . . ? N2 Eu1 O8 C28 24.08(17) . . . . ? N1 Eu1 O8 C28 -43.83(16) . . . . ? C37 Eu1 O8 C28 145.5(2) . . . . ? Eu2 Eu1 O8 C28 169.67(18) . . . . ? O1 Eu1 O8 Eu2 -81.89(7) . . . . ? O3 Eu1 O8 Eu2 77.66(7) . . . . ? O5 Eu1 O8 Eu2 0.08(6) . . . . ? O10 Eu1 O8 Eu2 58.69(18) . . . . ? O7 Eu1 O8 Eu2 -174.84(11) . . . . ? O9 Eu1 O8 Eu2 -53.98(11) . . . . ? N2 Eu1 O8 Eu2 -145.59(7) . . . . ? N1 Eu1 O8 Eu2 146.50(7) . . . . ? C37 Eu1 O8 Eu2 -24.1(2) . . . . ? C28 Eu1 O8 Eu2 -169.67(18) . . . . ? O1 Eu1 O9 C37 -175.75(17) . . . . ? O3 Eu1 O9 C37 47.12(18) . . . . ? O5 Eu1 O9 C37 103.54(16) . . . . ? O10 Eu1 O9 C37 1.74(15) . . . . ? O7 Eu1 O9 C37 -124.83(16) . . . . ? N2 Eu1 O9 C37 -91.96(16) . . . . ? N1 Eu1 O9 C37 -43.93(17) . . . . ? O8 Eu1 O9 C37 157.21(14) . . . . ? C28 Eu1 O9 C37 -162.95(15) . . . . ? Eu2 Eu1 O9 C37 126.90(15) . . . . ? O1 Eu1 O10 C37 1.30(18) . . . . ? O3 Eu1 O10 C37 -149.06(16) . . . . ? O5 Eu1 O10 C37 -74.87(16) . . . . ? O7 Eu1 O10 C37 121.54(16) . . . . ? O9 Eu1 O10 C37 -1.70(15) . . . . ? N2 Eu1 O10 C37 70.50(16) . . . . ? N1 Eu1 O10 C37 134.49(17) . . . . ? O8 Eu1 O10 C37 -131.02(19) . . . . ? C28 Eu1 O10 C37 149.0(2) . . . . ? Eu2 Eu1 O10 C37 -90.34(16) . . . . ? O2 Eu2 O11 C46 -43.63(19) . . . . ? O8 Eu2 O11 C46 -98.88(16) . . . . ? O4 Eu2 O11 C46 179.91(17) . . . . ? O12 Eu2 O11 C46 -0.49(15) . . . . ? O6 Eu2 O11 C46 127.94(16) . . . . ? N3 Eu2 O11 C46 94.13(17) . . . . ? N4 Eu2 O11 C46 45.70(17) . . . . ? O5 Eu2 O11 C46 -154.72(15) . . . . ? C19 Eu2 O11 C46 166.24(15) . . . . ? Eu1 Eu2 O11 C46 -123.50(15) . . . . ? O2 Eu2 O12 C46 149.55(16) . . . . ? O8 Eu2 O12 C46 75.76(16) . . . . ? O4 Eu2 O12 C46 0.95(19) . . . . ? O6 Eu2 O12 C46 -122.50(16) . . . . ? O11 Eu2 O12 C46 0.48(15) . . . . ? N3 Eu2 O12 C46 -71.43(16) . . . . ? N4 Eu2 O12 C46 -135.10(17) . . . . ? O5 Eu2 O12 C46 126.82(19) . . . . ? C19 Eu2 O12 C46 -153.9(2) . . . . ? Eu1 Eu2 O12 C46 90.44(16) . . . . ? O1 Eu1 N1 C55 -146.66(19) . . . . ? O3 Eu1 N1 C55 -3.9(2) . . . . ? O5 Eu1 N1 C55 22.4(3) . . . . ? O10 Eu1 N1 C55 88.0(2) . . . . ? O7 Eu1 N1 C55 -101.0(2) . . . . ? O9 Eu1 N1 C55 125.0(2) . . . . ? N2 Eu1 N1 C55 177.1(2) . . . . ? O8 Eu1 N1 C55 -69.8(2) . . . . ? C37 Eu1 N1 C55 107.0(2) . . . . ? C28 Eu1 N1 C55 -87.3(2) . . . . ? Eu2 Eu1 N1 C55 -43.0(2) . . . . ? O1 Eu1 N1 C66 27.4(2) . . . . ? O3 Eu1 N1 C66 170.2(2) . . . . ? O5 Eu1 N1 C66 -163.51(17) . . . . ? O10 Eu1 N1 C66 -97.97(19) . . . . ? O7 Eu1 N1 C66 73.02(19) . . . . ? O9 Eu1 N1 C66 -61.0(2) . . . . ? N2 Eu1 N1 C66 -8.86(18) . . . . ? O8 Eu1 N1 C66 104.25(19) . . . . ? C37 Eu1 N1 C66 -78.98(19) . . . . ? C28 Eu1 N1 C66 86.77(19) . . . . ? Eu2 Eu1 N1 C66 131.07(17) . . . . ? O1 Eu1 N2 C64 27.6(2) . . . . ? O3 Eu1 N2 C64 -179.31(19) . . . . ? O5 Eu1 N2 C64 -21.6(3) . . . . ? O10 Eu1 N2 C64 -102.8(2) . . . . ? O7 Eu1 N2 C64 108.9(2) . . . . ? O9 Eu1 N2 C64 -48.6(2) . . . . ? N1 Eu1 N2 C64 -177.9(2) . . . . ? O8 Eu1 N2 C64 85.9(2) . . . . ? C37 Eu1 N2 C64 -76.2(2) . . . . ? C28 Eu1 N2 C64 96.1(2) . . . . ? Eu2 Eu1 N2 C64 52.4(3) . . . . ? O1 Eu1 N2 C65 -145.7(2) . . . . ? O3 Eu1 N2 C65 7.4(2) . . . . ? O5 Eu1 N2 C65 165.10(17) . . . . ? O10 Eu1 N2 C65 83.86(19) . . . . ? O7 Eu1 N2 C65 -64.40(19) . . . . ? O9 Eu1 N2 C65 138.1(2) . . . . ? N1 Eu1 N2 C65 8.75(18) . . . . ? O8 Eu1 N2 C65 -87.48(19) . . . . ? C37 Eu1 N2 C65 110.5(2) . . . . ? C28 Eu1 N2 C65 -77.26(19) . . . . ? Eu2 Eu1 N2 C65 -120.98(17) . . . . ? O2 Eu2 N3 C67 -179.06(19) . . . . ? O8 Eu2 N3 C67 26.3(3) . . . . ? O4 Eu2 N3 C67 -24.9(2) . . . . ? O12 Eu2 N3 C67 103.7(2) . . . . ? O6 Eu2 N3 C67 -107.2(2) . . . . ? O11 Eu2 N3 C67 49.7(2) . . . . ? N4 Eu2 N3 C67 178.3(2) . . . . ? O5 Eu2 N3 C67 -83.9(2) . . . . ? C46 Eu2 N3 C67 77.2(2) . . . . ? C19 Eu2 N3 C67 -95.0(2) . . . . ? Eu1 Eu2 N3 C67 -51.5(3) . . . . ? O2 Eu2 N3 C78 -6.8(2) . . . . ? O8 Eu2 N3 C78 -161.39(17) . . . . ? O4 Eu2 N3 C78 147.4(2) . . . . ? O12 Eu2 N3 C78 -84.0(2) . . . . ? O6 Eu2 N3 C78 65.11(19) . . . . ? O11 Eu2 N3 C78 -138.0(2) . . . . ? N4 Eu2 N3 C78 -9.36(18) . . . . ? O5 Eu2 N3 C78 88.4(2) . . . . ? C46 Eu2 N3 C78 -110.5(2) . . . . ? C19 Eu2 N3 C78 77.3(2) . . . . ? Eu1 Eu2 N3 C78 120.79(17) . . . . ? O2 Eu2 N4 C76 5.7(2) . . . . ? O8 Eu2 N4 C76 -23.0(3) . . . . ? O4 Eu2 N4 C76 149.21(19) . . . . ? O12 Eu2 N4 C76 -86.0(2) . . . . ? O6 Eu2 N4 C76 102.5(2) . . . . ? O11 Eu2 N4 C76 -123.4(2) . . . . ? N3 Eu2 N4 C76 -176.1(2) . . . . ? O5 Eu2 N4 C76 71.3(2) . . . . ? C46 Eu2 N4 C76 -104.6(2) . . . . ? C19 Eu2 N4 C76 88.1(2) . . . . ? Eu1 Eu2 N4 C76 42.4(2) . . . . ? O2 Eu2 N4 C77 -169.4(2) . . . . ? O8 Eu2 N4 C77 161.94(17) . . . . ? O4 Eu2 N4 C77 -25.8(2) . . . . ? O12 Eu2 N4 C77 99.0(2) . . . . ? O6 Eu2 N4 C77 -72.50(19) . . . . ? O11 Eu2 N4 C77 61.6(2) . . . . ? N3 Eu2 N4 C77 8.83(18) . . . . ? O5 Eu2 N4 C77 -103.77(19) . . . . ? C46 Eu2 N4 C77 80.3(2) . . . . ? C19 Eu2 N4 C77 -86.97(19) . . . . ? Eu1 Eu2 N4 C77 -132.63(17) . . . . ? Eu2 O2 C1 O1 14.5(4) . . . . ? Eu2 O2 C1 C2 -164.65(18) . . . . ? Eu1 O1 C1 O2 -29.2(4) . . . . ? Eu1 O1 C1 C2 149.92(19) . . . . ? O2 C1 C2 C3 150.8(3) . . . . ? O1 C1 C2 C3 -28.4(4) . . . . ? O2 C1 C2 C7 -25.7(4) . . . . ? O1 C1 C2 C7 155.0(2) . . . . ? C7 C2 C3 C4 0.1(4) . . . . ? C1 C2 C3 C4 -176.5(3) . . . . ? C2 C3 C4 C5 0.4(5) . . . . ? C3 C4 C5 C6 -1.3(5) . . . . ? C3 C4 C5 C8 177.1(3) . . . . ? C4 C5 C6 C7 1.7(5) . . . . ? C8 C5 C6 C7 -176.7(3) . . . . ? C5 C6 C7 C2 -1.2(5) . . . . ? C3 C2 C7 C6 0.2(4) . . . . ? C1 C2 C7 C6 176.8(3) . . . . ? C6 C5 C8 C9 -45.8(5) . . . . ? C4 C5 C8 C9 135.8(3) . . . . ? Eu2 O4 C10 O3 32.5(4) . . . . ? Eu2 O4 C10 C11 -147.77(19) . . . . ? Eu1 O3 C10 O4 -14.3(4) . . . . ? Eu1 O3 C10 C11 165.98(17) . . . . ? O4 C10 C11 C12 -155.7(3) . . . . ? O3 C10 C11 C12 24.1(4) . . . . ? O4 C10 C11 C16 26.7(4) . . . . ? O3 C10 C11 C16 -153.5(3) . . . . ? C16 C11 C12 C13 -0.1(4) . . . . ? C10 C11 C12 C13 -177.7(3) . . . . ? C11 C12 C13 C14 0.6(4) . . . . ? C12 C13 C14 C15 0.3(4) . . . . ? C12 C13 C14 C17 -179.6(3) . . . . ? C13 C14 C15 C16 -1.6(5) . . . . ? C17 C14 C15 C16 178.2(3) . . . . ? C14 C15 C16 C11 2.2(5) . . . . ? C12 C11 C16 C15 -1.3(4) . . . . ? C10 C11 C16 C15 176.4(3) . . . . ? C15 C14 C17 C18 -94.2(4) . . . . ? C13 C14 C17 C18 85.6(4) . . . . ? Eu2 O6 C19 O5 6.0(3) . . . . ? Eu2 O6 C19 C20 -175.3(2) . . . . ? Eu1 O5 C19 O6 -158.7(7) . . . . ? Eu2 O5 C19 O6 -5.3(2) . . . . ? Eu1 O5 C19 C20 22.6(10) . . . . ? Eu2 O5 C19 C20 175.9(2) . . . . ? Eu1 O5 C19 Eu2 -153.3(8) . . . . ? O2 Eu2 C19 O6 108.85(16) . . . . ? O8 Eu2 C19 O6 -179.71(15) . . . . ? O4 Eu2 C19 O6 -107.08(16) . . . . ? O12 Eu2 C19 O6 51.7(3) . . . . ? O11 Eu2 C19 O6 -93.31(18) . . . . ? N3 Eu2 C19 O6 -28.79(16) . . . . ? N4 Eu2 C19 O6 33.70(16) . . . . ? O5 Eu2 C19 O6 174.4(3) . . . . ? C46 Eu2 C19 O6 -64.7(4) . . . . ? Eu1 Eu2 C19 O6 178.26(18) . . . . ? O2 Eu2 C19 O5 -65.57(15) . . . . ? O8 Eu2 C19 O5 5.88(16) . . . . ? O4 Eu2 C19 O5 78.51(15) . . . . ? O12 Eu2 C19 O5 -122.7(2) . . . . ? O6 Eu2 C19 O5 -174.4(3) . . . . ? O11 Eu2 C19 O5 92.27(17) . . . . ? N3 Eu2 C19 O5 156.79(15) . . . . ? N4 Eu2 C19 O5 -140.72(15) . . . . ? C46 Eu2 C19 O5 120.9(3) . . . . ? Eu1 Eu2 C19 O5 3.84(12) . . . . ? O2 Eu2 C19 C20 143.3(15) . . . . ? O8 Eu2 C19 C20 -145.2(15) . . . . ? O4 Eu2 C19 C20 -72.6(15) . . . . ? O12 Eu2 C19 C20 86.1(15) . . . . ? O6 Eu2 C19 C20 34.5(14) . . . . ? O11 Eu2 C19 C20 -58.8(15) . . . . ? N3 Eu2 C19 C20 5.7(15) . . . . ? N4 Eu2 C19 C20 68.2(15) . . . . ? O5 Eu2 C19 C20 -151.1(16) . . . . ? C46 Eu2 C19 C20 -30.2(17) . . . . ? Eu1 Eu2 C19 C20 -147.3(15) . . . . ? O6 C19 C20 C25 159.4(3) . . . . ? O5 C19 C20 C25 -21.9(4) . . . . ? Eu2 C19 C20 C25 127.4(14) . . . . ? O6 C19 C20 C21 -24.5(4) . . . . ? O5 C19 C20 C21 154.3(3) . . . . ? Eu2 C19 C20 C21 -56.4(16) . . . . ? C25 C20 C21 C22 4.1(4) . . . . ? C19 C20 C21 C22 -172.2(3) . . . . ? C20 C21 C22 C23 -2.0(5) . . . . ? C21 C22 C23 C24 -1.8(5) . . . . ? C21 C22 C23 C26 178.4(3) . . . . ? C22 C23 C24 C25 3.5(5) . . . . ? C26 C23 C24 C25 -176.7(3) . . . . ? C23 C24 C25 C20 -1.5(5) . . . . ? C21 C20 C25 C24 -2.4(4) . . . . ? C19 C20 C25 C24 173.8(3) . . . . ? C22 C23 C26 C27 105.5(4) . . . . ? C24 C23 C26 C27 -74.3(4) . . . . ? Eu1 O9 C37 O10 -3.1(3) . . . . ? Eu1 O9 C37 C38 175.9(2) . . . . ? Eu1 O10 C37 O9 3.2(3) . . . . ? Eu1 O10 C37 C38 -175.8(2) . . . . ? O1 Eu1 C37 O9 4.14(16) . . . . ? O3 Eu1 C37 O9 -143.58(15) . . . . ? O5 Eu1 C37 O9 -72.51(16) . . . . ? O10 Eu1 C37 O9 -176.9(3) . . . . ? O7 Eu1 C37 O9 88.34(19) . . . . ? N2 Eu1 C37 O9 79.42(16) . . . . ? N1 Eu1 C37 O9 140.03(16) . . . . ? O8 Eu1 C37 O9 -48.9(3) . . . . ? C28 Eu1 C37 O9 46.5(4) . . . . ? Eu2 Eu1 C37 O9 -65.83(17) . . . . ? O1 Eu1 C37 O10 -178.94(15) . . . . ? O3 Eu1 C37 O10 33.34(17) . . . . ? O5 Eu1 C37 O10 104.41(16) . . . . ? O7 Eu1 C37 O10 -94.74(19) . . . . ? O9 Eu1 C37 O10 176.9(3) . . . . ? N2 Eu1 C37 O10 -103.66(16) . . . . ? N1 Eu1 C37 O10 -43.05(16) . . . . ? O8 Eu1 C37 O10 128.0(2) . . . . ? C28 Eu1 C37 O10 -136.6(3) . . . . ? Eu2 Eu1 C37 O10 111.09(15) . . . . ? O1 Eu1 C37 C38 -118(3) . . . . ? O3 Eu1 C37 C38 94(3) . . . . ? O5 Eu1 C37 C38 165(3) . . . . ? O10 Eu1 C37 C38 61(3) . . . . ? O7 Eu1 C37 C38 -34(3) . . . . ? O9 Eu1 C37 C38 -122(3) . . . . ? N2 Eu1 C37 C38 -43(3) . . . . ? N1 Eu1 C37 C38 18(3) . . . . ? O8 Eu1 C37 C38 -171(3) . . . . ? C28 Eu1 C37 C38 -76(3) . . . . ? Eu2 Eu1 C37 C38 172(3) . . . . ? O9 C37 C38 C39 -2.8(4) . . . . ? O10 C37 C38 C39 176.2(2) . . . . ? Eu1 C37 C38 C39 117(3) . . . . ? O9 C37 C38 C43 176.6(3) . . . . ? O10 C37 C38 C43 -4.3(4) . . . . ? Eu1 C37 C38 C43 -63(3) . . . . ? C43 C38 C39 C40 2.8(4) . . . . ? C37 C38 C39 C40 -177.7(3) . . . . ? C38 C39 C40 C41 0.5(4) . . . . ? C39 C40 C41 C42 -4.0(4) . . . . ? C39 C40 C41 C44 172.0(3) . . . . ? C40 C41 C42 C43 4.4(5) . . . . ? C44 C41 C42 C43 -171.6(3) . . . . ? C41 C42 C43 C38 -1.1(5) . . . . ? C39 C38 C43 C42 -2.5(4) . . . . ? C37 C38 C43 C42 178.0(3) . . . . ? C42 C41 C44 C45 82.7(4) . . . . ? C40 C41 C44 C45 -93.1(4) . . . . ? Eu2 O11 C46 O12 0.9(3) . . . . ? Eu2 O11 C46 C47 -178.9(2) . . . . ? Eu2 O12 C46 O11 -0.9(3) . . . . ? Eu2 O12 C46 C47 178.8(2) . . . . ? O2 Eu2 C46 O11 146.47(15) . . . . ? O8 Eu2 C46 O11 76.65(16) . . . . ? O4 Eu2 C46 O11 -0.08(17) . . . . ? O12 Eu2 C46 O11 179.1(3) . . . . ? O6 Eu2 C46 O11 -85.6(2) . . . . ? N3 Eu2 C46 O11 -77.61(16) . . . . ? N4 Eu2 C46 O11 -138.38(16) . . . . ? O5 Eu2 C46 O11 52.1(3) . . . . ? C19 Eu2 C46 O11 -40.4(4) . . . . ? Eu1 Eu2 C46 O11 69.39(17) . . . . ? O2 Eu2 C46 O12 -32.67(17) . . . . ? O8 Eu2 C46 O12 -102.49(16) . . . . ? O4 Eu2 C46 O12 -179.22(15) . . . . ? O6 Eu2 C46 O12 95.31(19) . . . . ? O11 Eu2 C46 O12 -179.1(3) . . . . ? N3 Eu2 C46 O12 103.25(16) . . . . ? N4 Eu2 C46 O12 42.48(16) . . . . ? O5 Eu2 C46 O12 -127.07(19) . . . . ? C19 Eu2 C46 O12 140.5(3) . . . . ? Eu1 Eu2 C46 O12 -109.75(15) . . . . ? O2 Eu2 C46 C47 -97(11) . . . . ? O8 Eu2 C46 C47 -167(11) . . . . ? O4 Eu2 C46 C47 116(11) . . . . ? O12 Eu2 C46 C47 -64(11) . . . . ? O6 Eu2 C46 C47 31(11) . . . . ? O11 Eu2 C46 C47 116(11) . . . . ? N3 Eu2 C46 C47 39(11) . . . . ? N4 Eu2 C46 C47 -22(11) . . . . ? O5 Eu2 C46 C47 168(11) . . . . ? C19 Eu2 C46 C47 76(11) . . . . ? Eu1 Eu2 C46 C47 -174(100) . . . . ? O11 C46 C47 C48 9.9(4) . . . . ? O12 C46 C47 C48 -169.9(3) . . . . ? Eu2 C46 C47 C48 -106(11) . . . . ? O11 C46 C47 C52 -169.2(3) . . . . ? O12 C46 C47 C52 11.1(4) . . . . ? Eu2 C46 C47 C52 75(11) . . . . ? C52 C47 C48 C49 -3.4(5) . . . . ? C46 C47 C48 C49 177.5(3) . . . . ? C47 C48 C49 C50 1.7(5) . . . . ? C48 C49 C50 C51 2.5(5) . . . . ? C48 C49 C50 C53 -174.7(3) . . . . ? C49 C50 C51 C52 -5.0(5) . . . . ? C53 C50 C51 C52 172.2(3) . . . . ? C50 C51 C52 C47 3.2(5) . . . . ? C48 C47 C52 C51 1.0(5) . . . . ? C46 C47 C52 C51 -179.9(3) . . . . ? C49 C50 C53 C54 83.8(4) . . . . ? C51 C50 C53 C54 -93.3(4) . . . . ? C66 N1 C55 C56 -0.5(4) . . . . ? Eu1 N1 C55 C56 173.6(2) . . . . ? N1 C55 C56 C57 -1.0(4) . . . . ? C55 C56 C57 C58 1.2(4) . . . . ? C56 C57 C58 C66 0.0(4) . . . . ? C56 C57 C58 C59 178.3(3) . . . . ? C57 C58 C59 C60 -177.1(3) . . . . ? C66 C58 C59 C60 1.2(5) . . . . ? C58 C59 C60 C61 0.7(5) . . . . ? C59 C60 C61 C62 178.4(3) . . . . ? C59 C60 C61 C65 -2.4(4) . . . . ? C65 C61 C62 C63 0.5(4) . . . . ? C60 C61 C62 C63 179.7(3) . . . . ? C61 C62 C63 C64 -0.7(4) . . . . ? C65 N2 C64 C63 0.3(4) . . . . ? Eu1 N2 C64 C63 -173.3(2) . . . . ? C62 C63 C64 N2 0.4(4) . . . . ? C64 N2 C65 C61 -0.5(4) . . . . ? Eu1 N2 C65 C61 173.05(19) . . . . ? C64 N2 C65 C66 178.1(2) . . . . ? Eu1 N2 C65 C66 -8.3(3) . . . . ? C62 C61 C65 N2 0.1(4) . . . . ? C60 C61 C65 N2 -179.1(3) . . . . ? C62 C61 C65 C66 -178.5(3) . . . . ? C60 C61 C65 C66 2.3(4) . . . . ? C55 N1 C66 C58 1.8(4) . . . . ? Eu1 N1 C66 C58 -172.6(2) . . . . ? C55 N1 C66 C65 -176.9(2) . . . . ? Eu1 N1 C66 C65 8.8(3) . . . . ? C57 C58 C66 N1 -1.5(4) . . . . ? C59 C58 C66 N1 -179.9(3) . . . . ? C57 C58 C66 C65 177.1(3) . . . . ? C59 C58 C66 C65 -1.2(4) . . . . ? N2 C65 C66 N1 -0.5(4) . . . . ? C61 C65 C66 N1 178.2(2) . . . . ? N2 C65 C66 C58 -179.2(2) . . . . ? C61 C65 C66 C58 -0.5(4) . . . . ? C78 N3 C67 C68 0.4(4) . . . . ? Eu2 N3 C67 C68 173.0(2) . . . . ? N3 C67 C68 C69 -1.0(5) . . . . ? C67 C68 C69 C70 1.3(4) . . . . ? C68 C69 C70 C78 -1.1(4) . . . . ? C68 C69 C70 C71 180.0(3) . . . . ? C69 C70 C71 C72 -178.2(3) . . . . ? C78 C70 C71 C72 2.9(5) . . . . ? C70 C71 C72 C73 -0.8(5) . . . . ? C71 C72 C73 C74 176.7(3) . . . . ? C71 C72 C73 C77 -1.5(5) . . . . ? C77 C73 C74 C75 -0.5(4) . . . . ? C72 C73 C74 C75 -178.7(3) . . . . ? C73 C74 C75 C76 -1.0(4) . . . . ? C77 N4 C76 C75 0.9(4) . . . . ? Eu2 N4 C76 C75 -174.2(2) . . . . ? C74 C75 C76 N4 0.8(4) . . . . ? C76 N4 C77 C73 -2.5(4) . . . . ? Eu2 N4 C77 C73 172.8(2) . . . . ? C76 N4 C77 C78 176.6(2) . . . . ? Eu2 N4 C77 C78 -8.1(3) . . . . ? C74 C73 C77 N4 2.4(4) . . . . ? C72 C73 C77 N4 -179.4(3) . . . . ? C74 C73 C77 C78 -176.8(3) . . . . ? C72 C73 C77 C78 1.5(4) . . . . ? C67 N3 C78 C70 -0.2(4) . . . . ? Eu2 N3 C78 C70 -172.8(2) . . . . ? C67 N3 C78 C77 -177.9(3) . . . . ? Eu2 N3 C78 C77 9.6(3) . . . . ? C69 C70 C78 N3 0.6(4) . . . . ? C71 C70 C78 N3 179.5(3) . . . . ? C69 C70 C78 C77 178.2(3) . . . . ? C71 C70 C78 C77 -2.8(4) . . . . ? N4 C77 C78 N3 -0.8(4) . . . . ? C73 C77 C78 N3 178.4(2) . . . . ? N4 C77 C78 C70 -178.5(2) . . . . ? C73 C77 C78 C70 0.7(4) . . . . ? Eu1 O7 C28 O8 -10.3(3) . . . . ? Eu1 O7 C28 C29 168.5(2) . . . . ? Eu2 O8 C28 O7 142.7(6) . . . . ? Eu1 O8 C28 O7 9.1(2) . . . . ? Eu2 O8 C28 C29 -36.1(9) . . . . ? Eu1 O8 C28 C29 -169.8(2) . . . . ? Eu2 O8 C28 Eu1 133.7(7) . . . . ? O1 Eu1 C28 O7 107.25(17) . . . . ? O3 Eu1 C28 O7 -108.29(16) . . . . ? O5 Eu1 C28 O7 179.36(16) . . . . ? O10 Eu1 C28 O7 -45.7(3) . . . . ? O9 Eu1 C28 O7 94.18(18) . . . . ? N2 Eu1 C28 O7 30.70(17) . . . . ? N1 Eu1 C28 O7 -31.81(16) . . . . ? O8 Eu1 C28 O7 -170.5(3) . . . . ? C37 Eu1 C28 O7 62.2(4) . . . . ? Eu2 Eu1 C28 O7 -177.29(18) . . . . ? O1 Eu1 C28 O8 -82.29(15) . . . . ? O3 Eu1 C28 O8 62.17(15) . . . . ? O5 Eu1 C28 O8 -10.18(16) . . . . ? O10 Eu1 C28 O8 124.8(2) . . . . ? O7 Eu1 C28 O8 170.5(3) . . . . ? O9 Eu1 C28 O8 -95.36(17) . . . . ? N2 Eu1 C28 O8 -158.84(15) . . . . ? N1 Eu1 C28 O8 138.65(15) . . . . ? C37 Eu1 C28 O8 -127.3(3) . . . . ? Eu2 Eu1 C28 O8 -6.83(12) . . . . ? O1 Eu1 C28 C29 49.4(9) . . . . ? O3 Eu1 C28 C29 -166.1(9) . . . . ? O5 Eu1 C28 C29 121.5(9) . . . . ? O10 Eu1 C28 C29 -103.5(9) . . . . ? O7 Eu1 C28 C29 -57.8(9) . . . . ? O9 Eu1 C28 C29 36.3(10) . . . . ? N2 Eu1 C28 C29 -27.1(9) . . . . ? N1 Eu1 C28 C29 -89.6(9) . . . . ? O8 Eu1 C28 C29 131.7(10) . . . . ? C37 Eu1 C28 C29 4.4(11) . . . . ? Eu2 Eu1 C28 C29 124.9(9) . . . . ? O7 C28 C29 C34 19.3(4) . . . . ? O8 C28 C29 C34 -161.8(3) . . . . ? Eu1 C28 C29 C34 71.0(10) . . . . ? O7 C28 C29 C30 -156.9(9) . . . . ? O8 C28 C29 C30 21.9(9) . . . . ? Eu1 C28 C29 C30 -105.3(12) . . . . ? C34 C29 C30 C31 0.4(17) . . . . ? C28 C29 C30 C31 176.7(8) . . . . ? C29 C30 C31 C32 1.1(17) . . . . ? C30 C31 C32 C33 -1.1(10) . . . . ? C30 C31 C32 C35 178.4(9) . . . . ? C31 C32 C33 C34 -0.6(6) . . . . ? C35 C32 C33 C34 180.0(4) . . . . ? C32 C33 C34 C29 2.2(7) . . . . ? C30 C29 C34 C33 -2.0(10) . . . . ? C28 C29 C34 C33 -178.4(4) . . . . ? C31 C32 C35 C36 -92.1(4) . . . . ? C33 C32 C35 C36 87.4(4) . . . . ? C30' C31' C32' C33' 8(6) . . . . ? C30' C31' C32' C35' 176(6) . . . . ? C31' C32' C33' C34' -6(4) . . . . ? C35' C32' C33' C34' -174(3) . . . . ? C31' C32' C35' C36' 83(2) . . . . ? C33' C32' C35' C36' -109(2) . . . . ? _diffrn_measured_fraction_theta_max 0.961 _diffrn_reflns_theta_full 27.30 _diffrn_measured_fraction_theta_full 0.961 _refine_diff_density_max 1.600 _refine_diff_density_min -0.854 _refine_diff_density_rms 0.099 # Attachment '- BO159-complex 4.cif' data_bo159 _database_code_depnum_ccdc_archive 'CCDC 728152' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C78 H70 N4 O12 Tb2' _chemical_formula_weight 1573.22 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.0849(13) _cell_length_b 15.7273(18) _cell_length_c 18.7487(19) _cell_angle_alpha 77.978(3) _cell_angle_beta 74.991(3) _cell_angle_gamma 87.569(3) _cell_volume 3366.1(6) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 10397 _cell_measurement_theta_min 3.04 _cell_measurement_theta_max 27.50 _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.552 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1584 _exptl_absorpt_coefficient_mu 2.151 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.5646 _exptl_absorpt_correction_T_max 0.6525 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type Saturn724+ _diffrn_measurement_method Multi-scan _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 27485 _diffrn_reflns_av_R_equivalents 0.0286 _diffrn_reflns_av_sigmaI/netI 0.0486 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.04 _diffrn_reflns_theta_max 27.30 _reflns_number_total 14560 _reflns_number_gt 12708 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens 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. The atoms C29, C30, C31, C32, C33, C34, C35, C36 are disorder in different positions, so some of their parameters are restrained in refinements, including the lengths of C28-C29, C28'-C29' and the anisotropic thermal parameters for these atoms. ; _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^)+(0.0466P)^2^+0.5600P] 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 14560 _refine_ls_number_parameters 900 _refine_ls_number_restraints 19 _refine_ls_R_factor_all 0.0453 _refine_ls_R_factor_gt 0.0371 _refine_ls_wR_factor_ref 0.0895 _refine_ls_wR_factor_gt 0.0837 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_restrained_S_all 1.001 _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 Tb1 Tb 0.585856(13) 0.720415(10) 0.329104(9) 0.01045(5) Uani 1 1 d . A . Tb2 Tb 0.395697(13) 0.777735(10) 0.181330(9) 0.01076(5) Uani 1 1 d . . . O1 O 0.6564(2) 0.84220(15) 0.23501(13) 0.0136(5) Uani 1 1 d . . . O2 O 0.5373(2) 0.88370(15) 0.16046(13) 0.0146(5) Uani 1 1 d . . . O3 O 0.4465(2) 0.61290(15) 0.34906(13) 0.0144(5) Uani 1 1 d . . . O4 O 0.3245(2) 0.65624(15) 0.27675(13) 0.0137(5) Uani 1 1 d . . . O5 O 0.4176(2) 0.79553(15) 0.31801(14) 0.0151(5) Uani 1 1 d . . . O6 O 0.2716(2) 0.84874(15) 0.27366(13) 0.0146(5) Uani 1 1 d . . . O7 O 0.7118(2) 0.65395(15) 0.23497(13) 0.0153(5) Uani 1 1 d . A . O8 O 0.5638(2) 0.70179(15) 0.19116(13) 0.0145(5) Uani 1 1 d . A . O9 O 0.5917(2) 0.84081(16) 0.39307(13) 0.0161(5) Uani 1 1 d . . . O10 O 0.5363(2) 0.71151(15) 0.46200(13) 0.0158(5) Uani 1 1 d . . . O11 O 0.3854(2) 0.65685(16) 0.12060(13) 0.0173(5) Uani 1 1 d . . . O12 O 0.4507(2) 0.78240(15) 0.04782(13) 0.0153(5) Uani 1 1 d . . . N1 N 0.6764(2) 0.57814(18) 0.38909(15) 0.0122(6) Uani 1 1 d . . . N2 N 0.7890(2) 0.73427(19) 0.34492(16) 0.0139(6) Uani 1 1 d . . . N3 N 0.1930(2) 0.76968(19) 0.16366(16) 0.0150(6) Uani 1 1 d . . . N4 N 0.3138(2) 0.92136(18) 0.11592(16) 0.0134(6) Uani 1 1 d . . . C1 C 0.6177(3) 0.8969(2) 0.18842(19) 0.0125(7) Uani 1 1 d . . . C2 C 0.6703(3) 0.9861(2) 0.16594(19) 0.0129(7) Uani 1 1 d . . . C3 C 0.7157(3) 1.0193(2) 0.2158(2) 0.0172(7) Uani 1 1 d . . . H3 H 0.7167 0.9842 0.2634 0.021 Uiso 1 1 calc R . . C4 C 0.7591(3) 1.1032(2) 0.1964(2) 0.0216(8) Uani 1 1 d . . . H4 H 0.7890 1.1249 0.2313 0.026 Uiso 1 1 calc R . . C5 C 0.7600(3) 1.1567(2) 0.1269(2) 0.0232(8) Uani 1 1 d . . . C6 C 0.7148(3) 1.1224(2) 0.0772(2) 0.0211(8) Uani 1 1 d . . . H6 H 0.7144 1.1572 0.0293 0.025 Uiso 1 1 calc R . . C7 C 0.6710(3) 1.0389(2) 0.0965(2) 0.0176(8) Uani 1 1 d . . . H7 H 0.6408 1.0171 0.0618 0.021 Uiso 1 1 calc R . . C8 C 0.8025(4) 1.2499(3) 0.1071(2) 0.0314(10) Uani 1 1 d . . . H8A H 0.7354 1.2885 0.1143 0.038 Uiso 1 1 calc R . . H8B H 0.8473 1.2578 0.1426 0.038 Uiso 1 1 calc R . . C9 C 0.8747(5) 1.2777(3) 0.0288(3) 0.0490(14) Uani 1 1 d . . . H9A H 0.9467 1.2456 0.0230 0.059 Uiso 1 1 calc R . . H9B H 0.8912 1.3402 0.0187 0.059 Uiso 1 1 calc R . . H9C H 0.8338 1.2656 -0.0069 0.059 Uiso 1 1 calc R . . C10 C 0.3649(3) 0.6003(2) 0.32098(19) 0.0122(7) Uani 1 1 d . . . C11 C 0.3122(3) 0.5103(2) 0.3433(2) 0.0150(7) Uani 1 1 d . . . C12 C 0.3161(3) 0.4554(2) 0.4103(2) 0.0166(7) Uani 1 1 d . . . H12 H 0.3508 0.4749 0.4442 0.020 Uiso 1 1 calc R . . C13 C 0.2696(3) 0.3719(2) 0.4288(2) 0.0190(8) Uani 1 1 d . . . H13 H 0.2710 0.3356 0.4758 0.023 Uiso 1 1 calc R . . C14 C 0.2211(3) 0.3409(2) 0.3794(2) 0.0211(8) Uani 1 1 d . . . C15 C 0.2187(3) 0.3962(2) 0.3116(2) 0.0235(9) Uani 1 1 d . . . H15 H 0.1866 0.3760 0.2769 0.028 Uiso 1 1 calc R . . C16 C 0.2624(3) 0.4803(2) 0.2937(2) 0.0196(8) Uani 1 1 d . . . H16 H 0.2583 0.5176 0.2476 0.024 Uiso 1 1 calc R . . C17 C 0.1703(4) 0.2499(3) 0.4009(3) 0.0320(10) Uani 1 1 d . . . H17A H 0.1712 0.2290 0.3544 0.038 Uiso 1 1 calc R . . H17B H 0.2183 0.2104 0.4284 0.038 Uiso 1 1 calc R . . C18 C 0.0505(5) 0.2462(3) 0.4490(3) 0.070(2) Uani 1 1 d . . . H18A H 0.0476 0.2732 0.4920 0.084 Uiso 1 1 calc R . . H18B H 0.0249 0.1855 0.4673 0.084 Uiso 1 1 calc R . . H18C H 0.0002 0.2776 0.4192 0.084 Uiso 1 1 calc R . . C19 C 0.3204(3) 0.8327(2) 0.3261(2) 0.0134(7) Uani 1 1 d . . . C20 C 0.2655(3) 0.8604(2) 0.39936(19) 0.0141(7) Uani 1 1 d . . . C21 C 0.1881(3) 0.9279(2) 0.3994(2) 0.0167(7) Uani 1 1 d . . . H21 H 0.1634 0.9511 0.3552 0.020 Uiso 1 1 calc R . . C22 C 0.1463(3) 0.9618(3) 0.4641(2) 0.0213(8) Uani 1 1 d . . . H22 H 0.0958 1.0097 0.4631 0.026 Uiso 1 1 calc R . . C23 C 0.1783(3) 0.9259(3) 0.5302(2) 0.0221(8) Uani 1 1 d . . . C24 C 0.2514(3) 0.8548(3) 0.5303(2) 0.0231(9) Uani 1 1 d . . . H24 H 0.2719 0.8284 0.5754 0.028 Uiso 1 1 calc R . . C25 C 0.2943(3) 0.8222(2) 0.4659(2) 0.0193(8) Uani 1 1 d . . . H25 H 0.3436 0.7735 0.4669 0.023 Uiso 1 1 calc R . . C26 C 0.1355(4) 0.9638(3) 0.6004(2) 0.0316(10) Uani 1 1 d . . . H26A H 0.2013 0.9720 0.6207 0.038 Uiso 1 1 calc R . . H26B H 0.1027 1.0217 0.5863 0.038 Uiso 1 1 calc R . . C27 C 0.0458(4) 0.9075(3) 0.6616(2) 0.0348(11) Uani 1 1 d . . . H27A H -0.0209 0.9008 0.6426 0.042 Uiso 1 1 calc R . . H27B H 0.0224 0.9351 0.7054 0.042 Uiso 1 1 calc R . . H27C H 0.0779 0.8503 0.6765 0.042 Uiso 1 1 calc R . . C37 C 0.5605(3) 0.7911(2) 0.4562(2) 0.0150(7) Uani 1 1 d . . . C38 C 0.5529(3) 0.8246(2) 0.5263(2) 0.0146(7) Uani 1 1 d . . . C39 C 0.5849(3) 0.9101(2) 0.5215(2) 0.0185(8) Uani 1 1 d . . . H39 H 0.6090 0.9478 0.4735 0.022 Uiso 1 1 calc R . . C40 C 0.5817(3) 0.9406(2) 0.5864(2) 0.0194(8) Uani 1 1 d . . . H40 H 0.6029 0.9993 0.5824 0.023 Uiso 1 1 calc R . . C41 C 0.5481(3) 0.8864(3) 0.6570(2) 0.0217(8) Uani 1 1 d . . . C42 C 0.5111(4) 0.8030(3) 0.6611(2) 0.0281(9) Uani 1 1 d . . . H42 H 0.4831 0.7664 0.7092 0.034 Uiso 1 1 calc R . . C43 C 0.5137(3) 0.7713(2) 0.5972(2) 0.0220(8) Uani 1 1 d . . . H43 H 0.4889 0.7135 0.6017 0.026 Uiso 1 1 calc R . . C44 C 0.5604(3) 0.9157(3) 0.7265(2) 0.0269(9) Uani 1 1 d . . . H44A H 0.4958 0.8915 0.7698 0.032 Uiso 1 1 calc R . . H44B H 0.5563 0.9799 0.7181 0.032 Uiso 1 1 calc R . . C45 C 0.6727(3) 0.8867(3) 0.7455(2) 0.0294(10) Uani 1 1 d . . . H45A H 0.6751 0.8230 0.7570 0.035 Uiso 1 1 calc R . . H45B H 0.6788 0.9089 0.7895 0.035 Uiso 1 1 calc R . . H45C H 0.7368 0.9094 0.7024 0.035 Uiso 1 1 calc R . . C46 C 0.4229(3) 0.7029(2) 0.0559(2) 0.0142(7) Uani 1 1 d . . . C47 C 0.4367(3) 0.6641(2) -0.0111(2) 0.0174(8) Uani 1 1 d . . . C48 C 0.3908(3) 0.5824(2) -0.0038(2) 0.0220(8) Uani 1 1 d . . . H48 H 0.3531 0.5508 0.0448 0.026 Uiso 1 1 calc R . . C49 C 0.3990(3) 0.5462(3) -0.0661(2) 0.0264(9) Uani 1 1 d . . . H49 H 0.3659 0.4905 -0.0597 0.032 Uiso 1 1 calc R . . C50 C 0.4540(3) 0.5892(3) -0.1368(2) 0.0258(9) Uani 1 1 d . . . C51 C 0.5061(3) 0.6692(3) -0.1442(2) 0.0263(9) Uani 1 1 d . . . H51 H 0.5495 0.6981 -0.1924 0.032 Uiso 1 1 calc R . . C52 C 0.4958(3) 0.7072(3) -0.0826(2) 0.0255(9) Uani 1 1 d . . . H52 H 0.5292 0.7628 -0.0892 0.031 Uiso 1 1 calc R . . C53 C 0.4537(4) 0.5542(3) -0.2061(2) 0.0376(12) Uani 1 1 d . . . H53A H 0.4580 0.4900 -0.1943 0.045 Uiso 1 1 calc R . . H53B H 0.5221 0.5766 -0.2470 0.045 Uiso 1 1 calc R . . C54 C 0.3460(4) 0.5807(3) -0.2329(3) 0.0437(13) Uani 1 1 d . . . H54A H 0.2782 0.5583 -0.1925 0.052 Uiso 1 1 calc R . . H54B H 0.3478 0.5567 -0.2773 0.052 Uiso 1 1 calc R . . H54C H 0.3427 0.6443 -0.2460 0.052 Uiso 1 1 calc R . . C55 C 0.6216(3) 0.5025(2) 0.41340(19) 0.0130(7) Uani 1 1 d . . . H55 H 0.5433 0.5009 0.4131 0.016 Uiso 1 1 calc R . . C56 C 0.6727(3) 0.4245(2) 0.4396(2) 0.0188(8) Uani 1 1 d . . . H56 H 0.6293 0.3719 0.4576 0.023 Uiso 1 1 calc R . . C57 C 0.7856(3) 0.4255(2) 0.4389(2) 0.0197(8) Uani 1 1 d . . . H57 H 0.8220 0.3733 0.4559 0.024 Uiso 1 1 calc R . . C58 C 0.8480(3) 0.5042(2) 0.4128(2) 0.0172(8) Uani 1 1 d . . . C59 C 0.9665(3) 0.5107(3) 0.4124(2) 0.0226(8) Uani 1 1 d . . . H59 H 1.0067 0.4596 0.4270 0.027 Uiso 1 1 calc R . . C60 C 1.0211(3) 0.5880(3) 0.3915(2) 0.0221(8) Uani 1 1 d . . . H60 H 1.0994 0.5907 0.3919 0.027 Uiso 1 1 calc R . . C61 C 0.9638(3) 0.6665(2) 0.3687(2) 0.0168(7) Uani 1 1 d . . . C62 C 1.0174(3) 0.7485(3) 0.3482(2) 0.0196(8) Uani 1 1 d . . . H62 H 1.0951 0.7538 0.3490 0.023 Uiso 1 1 calc R . . C63 C 0.9572(3) 0.8206(2) 0.3270(2) 0.0190(8) Uani 1 1 d . . . H63 H 0.9923 0.8766 0.3131 0.023 Uiso 1 1 calc R . . C64 C 0.8428(3) 0.8107(2) 0.3262(2) 0.0158(7) Uani 1 1 d . . . H64 H 0.8016 0.8613 0.3116 0.019 Uiso 1 1 calc R . . C65 C 0.8481(3) 0.6622(2) 0.36696(19) 0.0139(7) Uani 1 1 d . . . C66 C 0.7885(3) 0.5798(2) 0.38974(19) 0.0122(7) Uani 1 1 d . . . C67 C 0.1346(3) 0.6952(2) 0.18488(19) 0.0177(8) Uani 1 1 d . . . H67 H 0.1725 0.6437 0.2017 0.021 Uiso 1 1 calc R . . C68 C 0.0197(3) 0.6889(3) 0.1838(2) 0.0227(8) Uani 1 1 d . . . H68 H -0.0187 0.6341 0.1993 0.027 Uiso 1 1 calc R . . C69 C -0.0360(3) 0.7621(3) 0.1601(2) 0.0214(8) Uani 1 1 d . . . H69 H -0.1140 0.7590 0.1594 0.026 Uiso 1 1 calc R . . C70 C 0.0222(3) 0.8417(3) 0.1370(2) 0.0182(8) Uani 1 1 d . . . C71 C -0.0305(3) 0.9219(3) 0.1117(2) 0.0266(9) Uani 1 1 d . . . H71 H -0.1090 0.9217 0.1116 0.032 Uiso 1 1 calc R . . C72 C 0.0295(3) 0.9974(3) 0.0880(2) 0.0274(9) Uani 1 1 d . . . H72 H -0.0074 1.0495 0.0715 0.033 Uiso 1 1 calc R . . C73 C 0.1476(3) 1.0000(2) 0.0873(2) 0.0190(8) Uani 1 1 d . . . C74 C 0.2147(3) 1.0761(2) 0.0591(2) 0.0210(8) Uani 1 1 d . . . H74 H 0.1814 1.1291 0.0404 0.025 Uiso 1 1 calc R . . C75 C 0.3287(3) 1.0739(2) 0.0585(2) 0.0190(8) Uani 1 1 d . . . H75 H 0.3760 1.1244 0.0383 0.023 Uiso 1 1 calc R . . C76 C 0.3733(3) 0.9948(2) 0.08863(19) 0.0148(7) Uani 1 1 d . . . H76 H 0.4516 0.9939 0.0895 0.018 Uiso 1 1 calc R . . C77 C 0.2018(3) 0.9233(2) 0.11404(19) 0.0157(7) Uani 1 1 d . . . C78 C 0.1379(3) 0.8432(2) 0.13963(19) 0.0155(7) Uani 1 1 d . . . C28 C 0.6643(3) 0.6709(2) 0.18199(16) 0.0139(7) Uani 1 1 d D . . C29 C 0.7281(3) 0.6547(2) 0.10676(17) 0.0146(7) Uani 0.864(5) 1 d PD A 1 C30 C 0.7014(6) 0.6986(4) 0.0410(3) 0.0186(15) Uani 0.864(5) 1 d PD A 1 H30 H 0.6392 0.7378 0.0440 0.022 Uiso 0.864(5) 1 calc PR A 1 C31 C 0.7650(4) 0.6854(3) -0.0289(2) 0.0191(10) Uani 0.864(5) 1 d PD A 1 H31 H 0.7459 0.7158 -0.0734 0.023 Uiso 0.864(5) 1 calc PR A 1 C32 C 0.8561(4) 0.6285(3) -0.0344(2) 0.0181(10) Uani 0.864(5) 1 d PD A 1 C33 C 0.8831(4) 0.5855(3) 0.0321(2) 0.0190(10) Uani 0.864(5) 1 d PD A 1 H33 H 0.9449 0.5459 0.0294 0.023 Uiso 0.864(5) 1 calc PR A 1 C34 C 0.8210(4) 0.5998(3) 0.1014(2) 0.0176(14) Uani 0.864(5) 1 d PD A 1 H34 H 0.8423 0.5717 0.1457 0.021 Uiso 0.864(5) 1 calc PR A 1 C35 C 0.9244(4) 0.6132(3) -0.1099(3) 0.0245(11) Uani 0.864(5) 1 d PD A 1 H35A H 1.0053 0.6028 -0.1085 0.029 Uiso 0.864(5) 1 calc PR A 1 H35B H 0.9223 0.6660 -0.1489 0.029 Uiso 0.864(5) 1 calc PR A 1 C36 C 0.8794(5) 0.5366(4) -0.1315(3) 0.0291(13) Uani 0.864(5) 1 d PD A 1 H36A H 0.8807 0.4842 -0.0929 0.035 Uiso 0.864(5) 1 calc PR A 1 H36B H 0.9277 0.5281 -0.1802 0.035 Uiso 0.864(5) 1 calc PR A 1 H36C H 0.8006 0.5478 -0.1355 0.035 Uiso 0.864(5) 1 calc PR A 1 C29' C 0.7281(3) 0.6547(2) 0.10676(17) 0.0146(7) Uani 0.136(5) 1 d PD A 2 C30' C 0.690(4) 0.686(3) 0.0423(11) 0.0186(15) Uani 0.136(5) 1 d PD A 2 H30' H 0.6301 0.7269 0.0436 0.022 Uiso 0.136(5) 1 calc PR A 2 C31' C 0.738(2) 0.6564(16) -0.0239(6) 0.0191(10) Uani 0.136(5) 1 d PD A 2 H31' H 0.7167 0.6824 -0.0688 0.023 Uiso 0.136(5) 1 calc PR A 2 C32' C 0.8172(19) 0.5899(14) -0.0253(7) 0.0181(10) Uani 0.136(5) 1 d PD A 2 C33' C 0.847(2) 0.5539(14) 0.0417(9) 0.0190(10) Uani 0.136(5) 1 d PD A 2 H33' H 0.8998 0.5071 0.0425 0.023 Uiso 0.136(5) 1 calc PR A 2 C34' C 0.802(4) 0.585(2) 0.1066(10) 0.0176(14) Uani 0.136(5) 1 d PD A 2 H34' H 0.8226 0.5588 0.1518 0.021 Uiso 0.136(5) 1 calc PR A 2 C35' C 0.859(2) 0.5509(15) -0.0942(9) 0.08(2) Uani 0.136(5) 1 d PD A 2 H35C H 0.7953 0.5481 -0.1175 0.096 Uiso 0.136(5) 1 calc PR A 2 H35D H 0.8847 0.4908 -0.0787 0.096 Uiso 0.136(5) 1 calc PR A 2 C36' C 0.957(2) 0.602(2) -0.1519(12) 0.0291(13) Uani 0.136(5) 1 d PD A 2 H36D H 0.9288 0.6578 -0.1751 0.035 Uiso 0.136(5) 1 calc PR A 2 H36E H 0.9910 0.5692 -0.1909 0.035 Uiso 0.136(5) 1 calc PR A 2 H36F H 1.0158 0.6138 -0.1272 0.035 Uiso 0.136(5) 1 calc PR A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Tb1 0.01045(9) 0.00975(9) 0.01252(9) -0.00180(6) -0.00554(7) -0.00096(6) Tb2 0.01112(9) 0.00988(9) 0.01277(9) -0.00181(6) -0.00591(7) -0.00085(6) O1 0.0156(12) 0.0111(12) 0.0150(13) 0.0007(10) -0.0077(10) -0.0019(10) O2 0.0147(12) 0.0124(12) 0.0182(13) -0.0001(10) -0.0087(10) -0.0023(10) O3 0.0129(12) 0.0135(12) 0.0179(13) -0.0009(10) -0.0073(10) -0.0031(10) O4 0.0137(12) 0.0124(12) 0.0150(13) 0.0006(10) -0.0063(10) -0.0013(10) O5 0.0119(12) 0.0134(12) 0.0210(13) -0.0055(10) -0.0047(10) 0.0019(10) O6 0.0166(13) 0.0136(12) 0.0142(13) -0.0030(10) -0.0045(10) -0.0005(10) O7 0.0145(12) 0.0151(13) 0.0168(13) -0.0031(10) -0.0052(10) 0.0016(10) O8 0.0115(12) 0.0135(12) 0.0190(13) -0.0047(10) -0.0034(10) -0.0006(10) O9 0.0183(13) 0.0152(13) 0.0153(13) -0.0031(10) -0.0045(10) -0.0033(10) O10 0.0193(13) 0.0135(12) 0.0165(13) -0.0023(10) -0.0083(11) -0.0015(10) O11 0.0225(14) 0.0163(13) 0.0147(13) -0.0027(10) -0.0073(11) -0.0030(11) O12 0.0174(13) 0.0118(12) 0.0181(13) -0.0037(10) -0.0065(10) -0.0003(10) N1 0.0104(14) 0.0150(15) 0.0118(15) -0.0039(11) -0.0032(11) -0.0004(11) N2 0.0151(15) 0.0149(15) 0.0119(15) -0.0008(12) -0.0052(12) -0.0017(12) N3 0.0155(15) 0.0154(15) 0.0144(15) -0.0010(12) -0.0056(12) -0.0031(12) N4 0.0138(15) 0.0144(15) 0.0134(15) -0.0037(12) -0.0055(12) 0.0003(12) C1 0.0071(15) 0.0165(17) 0.0128(18) -0.0040(14) 0.0003(13) -0.0017(13) C2 0.0115(16) 0.0120(16) 0.0150(18) -0.0035(13) -0.0027(14) 0.0010(13) C3 0.0230(19) 0.0167(18) 0.0140(18) -0.0017(14) -0.0095(15) -0.0018(15) C4 0.026(2) 0.021(2) 0.022(2) -0.0050(16) -0.0129(17) -0.0040(16) C5 0.026(2) 0.0147(19) 0.029(2) -0.0024(16) -0.0077(17) -0.0021(16) C6 0.026(2) 0.0160(19) 0.020(2) 0.0025(15) -0.0075(16) -0.0017(16) C7 0.0210(19) 0.0184(19) 0.0163(19) -0.0049(15) -0.0085(15) -0.0017(15) C8 0.036(3) 0.023(2) 0.036(3) -0.0044(19) -0.012(2) -0.0065(19) C9 0.059(4) 0.033(3) 0.050(3) -0.002(2) -0.007(3) -0.023(3) C10 0.0104(16) 0.0135(17) 0.0138(18) -0.0060(14) -0.0021(13) -0.0010(13) C11 0.0125(17) 0.0130(17) 0.0196(19) -0.0016(14) -0.0057(14) 0.0022(13) C12 0.0153(17) 0.0180(18) 0.0179(19) -0.0036(15) -0.0067(15) -0.0015(14) C13 0.0226(19) 0.0136(18) 0.0178(19) -0.0003(14) -0.0021(16) -0.0009(15) C14 0.0157(18) 0.0140(18) 0.033(2) -0.0056(16) -0.0038(16) -0.0018(14) C15 0.027(2) 0.020(2) 0.031(2) -0.0084(17) -0.0164(18) -0.0008(16) C16 0.022(2) 0.0176(19) 0.022(2) -0.0019(15) -0.0142(16) 0.0025(15) C17 0.033(2) 0.013(2) 0.052(3) -0.0017(19) -0.018(2) -0.0047(17) C18 0.093(5) 0.041(3) 0.061(4) -0.026(3) 0.028(3) -0.051(3) C19 0.0130(17) 0.0092(16) 0.0172(19) -0.0018(14) -0.0023(14) -0.0037(13) C20 0.0115(16) 0.0174(18) 0.0131(18) -0.0027(14) -0.0027(14) -0.0024(14) C21 0.0102(17) 0.0205(19) 0.0198(19) -0.0030(15) -0.0057(14) 0.0000(14) C22 0.0174(19) 0.023(2) 0.023(2) -0.0073(16) -0.0036(16) 0.0022(15) C23 0.0144(18) 0.030(2) 0.023(2) -0.0115(17) -0.0012(16) -0.0024(16) C24 0.0190(19) 0.033(2) 0.016(2) -0.0013(17) -0.0045(16) -0.0001(17) C25 0.0128(18) 0.022(2) 0.019(2) 0.0017(15) -0.0026(15) -0.0020(15) C26 0.028(2) 0.042(3) 0.026(2) -0.016(2) -0.0002(19) 0.000(2) C27 0.032(2) 0.050(3) 0.023(2) -0.014(2) -0.0044(19) 0.002(2) C37 0.0101(16) 0.0156(18) 0.021(2) -0.0051(15) -0.0052(14) 0.0021(14) C38 0.0129(17) 0.0173(18) 0.0172(19) -0.0071(14) -0.0074(14) 0.0011(14) C39 0.0174(18) 0.0183(19) 0.019(2) -0.0029(15) -0.0032(15) -0.0006(15) C40 0.0190(19) 0.0175(18) 0.026(2) -0.0122(16) -0.0072(16) -0.0030(15) C41 0.0186(19) 0.029(2) 0.021(2) -0.0137(17) -0.0048(16) 0.0004(16) C42 0.034(2) 0.030(2) 0.019(2) -0.0033(17) -0.0056(18) -0.0073(19) C43 0.027(2) 0.0181(19) 0.022(2) -0.0025(16) -0.0077(17) -0.0060(16) C44 0.027(2) 0.037(2) 0.020(2) -0.0145(18) -0.0052(17) -0.0018(18) C45 0.029(2) 0.038(3) 0.025(2) -0.0133(19) -0.0068(18) -0.0065(19) C46 0.0125(17) 0.0159(18) 0.0158(18) -0.0007(14) -0.0084(14) 0.0007(14) C47 0.0122(17) 0.0197(19) 0.022(2) -0.0057(15) -0.0064(15) 0.0005(14) C48 0.029(2) 0.0164(19) 0.022(2) -0.0038(15) -0.0093(17) -0.0035(16) C49 0.031(2) 0.019(2) 0.035(3) -0.0106(18) -0.015(2) 0.0034(17) C50 0.023(2) 0.030(2) 0.030(2) -0.0194(19) -0.0051(18) 0.0018(17) C51 0.024(2) 0.036(2) 0.018(2) -0.0094(18) 0.0008(17) -0.0081(18) C52 0.029(2) 0.023(2) 0.026(2) -0.0051(17) -0.0101(18) -0.0050(17) C53 0.041(3) 0.045(3) 0.031(3) -0.026(2) -0.002(2) -0.008(2) C54 0.050(3) 0.059(3) 0.027(3) -0.017(2) -0.009(2) -0.018(3) C55 0.0104(16) 0.0147(17) 0.0136(18) -0.0024(14) -0.0028(13) -0.0020(13) C56 0.023(2) 0.0147(18) 0.0188(19) -0.0021(15) -0.0070(16) 0.0000(15) C57 0.023(2) 0.0157(18) 0.020(2) -0.0011(15) -0.0069(16) 0.0056(15) C58 0.0160(18) 0.0208(19) 0.0152(18) -0.0061(15) -0.0037(15) 0.0041(15) C59 0.020(2) 0.021(2) 0.027(2) -0.0017(16) -0.0109(17) 0.0059(16) C60 0.0116(18) 0.032(2) 0.024(2) -0.0056(17) -0.0077(16) 0.0038(16) C61 0.0130(17) 0.024(2) 0.0134(18) -0.0024(15) -0.0033(14) -0.0026(15) C62 0.0120(17) 0.029(2) 0.018(2) -0.0037(16) -0.0043(15) -0.0036(15) C63 0.0166(18) 0.0211(19) 0.019(2) -0.0023(15) -0.0048(15) -0.0097(15) C64 0.0161(18) 0.0137(17) 0.0190(19) -0.0002(14) -0.0090(15) -0.0024(14) C65 0.0137(17) 0.0147(17) 0.0141(18) -0.0031(14) -0.0048(14) 0.0003(14) C66 0.0111(16) 0.0151(17) 0.0105(17) -0.0035(13) -0.0020(13) -0.0003(13) C67 0.0192(19) 0.0198(19) 0.0142(18) 0.0001(14) -0.0063(15) -0.0066(15) C68 0.0178(19) 0.030(2) 0.019(2) -0.0022(16) -0.0029(16) -0.0104(17) C69 0.0120(18) 0.038(2) 0.0161(19) -0.0063(17) -0.0060(15) -0.0056(16) C70 0.0147(18) 0.028(2) 0.0144(18) -0.0064(15) -0.0072(15) 0.0030(15) C71 0.0117(18) 0.039(3) 0.031(2) -0.0093(19) -0.0090(16) 0.0070(17) C72 0.022(2) 0.030(2) 0.033(2) -0.0081(19) -0.0124(18) 0.0089(17) C73 0.0195(19) 0.023(2) 0.0168(19) -0.0025(15) -0.0106(15) 0.0076(15) C74 0.031(2) 0.0136(18) 0.022(2) -0.0037(15) -0.0143(17) 0.0071(16) C75 0.033(2) 0.0119(17) 0.0143(18) -0.0017(14) -0.0104(16) -0.0016(15) C76 0.0182(18) 0.0138(17) 0.0141(18) -0.0021(14) -0.0075(14) 0.0006(14) C77 0.0171(18) 0.0185(18) 0.0130(18) -0.0039(14) -0.0063(14) 0.0037(14) C78 0.0167(18) 0.0203(19) 0.0103(17) -0.0038(14) -0.0043(14) -0.0001(15) C28 0.0131(17) 0.0091(16) 0.0202(19) -0.0018(14) -0.0062(14) 0.0001(13) C29 0.0089(16) 0.0153(17) 0.0189(19) -0.0030(14) -0.0025(14) -0.0024(13) C30 0.013(2) 0.023(3) 0.018(2) -0.0002(17) -0.0038(16) -0.002(2) C31 0.022(2) 0.018(2) 0.014(2) 0.0026(17) -0.0032(18) -0.0046(19) C32 0.014(2) 0.019(2) 0.019(2) -0.0042(18) 0.0001(18) -0.0050(17) C33 0.012(2) 0.020(2) 0.023(2) -0.0045(19) -0.0010(18) 0.0025(18) C34 0.015(3) 0.021(3) 0.017(2) -0.0016(17) -0.0048(18) -0.004(2) C35 0.021(2) 0.031(3) 0.018(3) -0.009(2) 0.006(2) -0.002(2) C36 0.027(3) 0.033(3) 0.028(3) -0.012(2) -0.003(2) -0.003(2) C29' 0.0089(16) 0.0153(17) 0.0189(19) -0.0030(14) -0.0025(14) -0.0024(13) C30' 0.013(2) 0.023(3) 0.018(2) -0.0002(17) -0.0038(16) -0.002(2) C31' 0.022(2) 0.018(2) 0.014(2) 0.0026(17) -0.0032(18) -0.0046(19) C32' 0.014(2) 0.019(2) 0.019(2) -0.0042(18) 0.0001(18) -0.0050(17) C33' 0.012(2) 0.020(2) 0.023(2) -0.0045(19) -0.0010(18) 0.0025(18) C34' 0.015(3) 0.021(3) 0.017(2) -0.0016(17) -0.0048(18) -0.004(2) C35' 0.03(3) 0.13(6) 0.06(4) 0.01(4) -0.01(3) 0.03(3) C36' 0.027(3) 0.033(3) 0.028(3) -0.012(2) -0.003(2) -0.003(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Tb1 O1 2.337(2) . ? Tb1 O5 2.342(2) . ? Tb1 O3 2.343(2) . ? Tb1 O10 2.382(2) . ? Tb1 O7 2.401(2) . ? Tb1 O9 2.456(2) . ? Tb1 N2 2.571(3) . ? Tb1 N1 2.617(3) . ? Tb1 O8 2.743(2) . ? Tb1 C37 2.776(4) . ? Tb1 C28 2.931(3) . ? Tb1 Tb2 3.9814(4) . ? Tb2 O2 2.341(2) . ? Tb2 O8 2.342(2) . ? Tb2 O4 2.348(2) . ? Tb2 O12 2.404(2) . ? Tb2 O6 2.411(2) . ? Tb2 O11 2.433(2) . ? Tb2 N3 2.567(3) . ? Tb2 N4 2.621(3) . ? Tb2 O5 2.715(2) . ? Tb2 C46 2.783(4) . ? Tb2 C19 2.927(3) . ? O1 C1 1.260(4) . ? O2 C1 1.260(4) . ? O3 C10 1.271(4) . ? O4 C10 1.253(4) . ? O5 C19 1.278(4) . ? O6 C19 1.249(4) . ? O7 C28 1.249(4) . ? O8 C28 1.272(4) . ? O9 C37 1.250(4) . ? O10 C37 1.274(4) . ? O11 C46 1.257(4) . ? O12 C46 1.276(4) . ? N1 C55 1.321(4) . ? N1 C66 1.360(4) . ? N2 C64 1.328(4) . ? N2 C65 1.361(4) . ? N3 C67 1.326(4) . ? N3 C78 1.363(4) . ? N4 C76 1.322(4) . ? N4 C77 1.362(4) . ? C1 C2 1.496(4) . ? C2 C7 1.388(5) . ? C2 C3 1.393(5) . ? C3 C4 1.380(5) . ? C3 H3 0.9500 . ? C4 C5 1.393(5) . ? C4 H4 0.9500 . ? C5 C6 1.400(5) . ? C5 C8 1.513(5) . ? C6 C7 1.377(5) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 C9 1.485(6) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.508(5) . ? C11 C12 1.379(5) . ? C11 C16 1.395(5) . ? C12 C13 1.390(5) . ? C12 H12 0.9500 . ? C13 C14 1.390(5) . ? C13 H13 0.9500 . ? C14 C15 1.389(5) . ? C14 C17 1.515(5) . ? C15 C16 1.387(5) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 C18 1.490(6) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.507(5) . ? C20 C21 1.384(5) . ? C20 C25 1.390(5) . ? C21 C22 1.392(5) . ? C21 H21 0.9500 . ? C22 C23 1.394(5) . ? C22 H22 0.9500 . ? C23 C24 1.395(5) . ? C23 C26 1.517(5) . ? C24 C25 1.380(5) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C27 1.513(6) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C37 C38 1.495(5) . ? C38 C43 1.391(5) . ? C38 C39 1.394(5) . ? C39 C40 1.388(5) . ? C39 H39 0.9500 . ? C40 C41 1.387(5) . ? C40 H40 0.9500 . ? C41 C42 1.385(5) . ? C41 C44 1.514(5) . ? C42 C43 1.382(5) . ? C42 H42 0.9500 . ? C43 H43 0.9500 . ? C44 C45 1.520(6) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 C47 1.475(5) . ? C47 C48 1.388(5) . ? C47 C52 1.391(5) . ? C48 C49 1.383(5) . ? C48 H48 0.9500 . ? C49 C50 1.365(5) . ? C49 H49 0.9500 . ? C50 C51 1.396(5) . ? C50 C53 1.514(5) . ? C51 C52 1.382(5) . ? C51 H51 0.9500 . ? C52 H52 0.9500 . ? C53 C54 1.525(6) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 C56 1.404(5) . ? C55 H55 0.9500 . ? C56 C57 1.361(5) . ? C56 H56 0.9500 . ? C57 C58 1.406(5) . ? C57 H57 0.9500 . ? C58 C66 1.411(5) . ? C58 C59 1.437(5) . ? C59 C60 1.344(5) . ? C59 H59 0.9500 . ? C60 C61 1.431(5) . ? C60 H60 0.9500 . ? C61 C62 1.401(5) . ? C61 C65 1.412(5) . ? C62 C63 1.366(5) . ? C62 H62 0.9500 . ? C63 C64 1.402(5) . ? C63 H63 0.9500 . ? C64 H64 0.9500 . ? C65 C66 1.439(5) . ? C67 C68 1.402(5) . ? C67 H67 0.9500 . ? C68 C69 1.361(5) . ? C68 H68 0.9500 . ? C69 C70 1.393(5) . ? C69 H69 0.9500 . ? C70 C78 1.412(5) . ? C70 C71 1.435(5) . ? C71 C72 1.349(6) . ? C71 H71 0.9500 . ? C72 C73 1.425(5) . ? C72 H72 0.9500 . ? C73 C74 1.403(5) . ? C73 C77 1.410(5) . ? C74 C75 1.375(5) . ? C74 H74 0.9500 . ? C75 C76 1.401(5) . ? C75 H75 0.9500 . ? C76 H76 0.9500 . ? C77 C78 1.432(5) . ? C28 C29 1.489(2) . ? C29 C34 1.383(5) . ? C29 C30 1.390(5) . ? C30 C31 1.389(6) . ? C30 H30 0.9500 . ? C31 C32 1.386(6) . ? C31 H31 0.9500 . ? C32 C33 1.398(6) . ? C32 C35 1.505(6) . ? C33 C34 1.380(5) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 C36 1.511(6) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C30' C31' 1.390(6) . ? C30' H30' 0.9500 . ? C31' C32' 1.386(6) . ? C31' H31' 0.9500 . ? C32' C33' 1.399(6) . ? C32' C35' 1.505(6) . ? C33' C34' 1.380(6) . ? C33' H33' 0.9500 . ? C34' H34' 0.9500 . ? C35' C36' 1.511(7) . ? C35' H35C 0.9900 . ? C35' H35D 0.9900 . ? C36' H36D 0.9800 . ? C36' H36E 0.9800 . ? C36' H36F 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Tb1 O5 77.98(8) . . ? O1 Tb1 O3 135.59(8) . . ? O5 Tb1 O3 74.46(8) . . ? O1 Tb1 O10 127.12(8) . . ? O5 Tb1 O10 91.48(8) . . ? O3 Tb1 O10 87.97(8) . . ? O1 Tb1 O7 78.80(8) . . ? O5 Tb1 O7 126.40(8) . . ? O3 Tb1 O7 90.34(8) . . ? O10 Tb1 O7 139.98(8) . . ? O1 Tb1 O9 73.18(8) . . ? O5 Tb1 O9 77.33(8) . . ? O3 Tb1 O9 131.39(8) . . ? O10 Tb1 O9 53.99(8) . . ? O7 Tb1 O9 138.06(8) . . ? O1 Tb1 N2 78.70(9) . . ? O5 Tb1 N2 144.71(9) . . ? O3 Tb1 N2 139.25(9) . . ? O10 Tb1 N2 81.93(9) . . ? O7 Tb1 N2 73.63(9) . . ? O9 Tb1 N2 70.78(9) . . ? O1 Tb1 N1 134.81(8) . . ? O5 Tb1 N1 146.84(8) . . ? O3 Tb1 N1 75.96(8) . . ? O10 Tb1 N1 72.76(8) . . ? O7 Tb1 N1 68.07(8) . . ? O9 Tb1 N1 112.74(8) . . ? N2 Tb1 N1 63.33(9) . . ? O1 Tb1 O8 68.31(7) . . ? O5 Tb1 O8 76.51(8) . . ? O3 Tb1 O8 71.80(7) . . ? O10 Tb1 O8 158.53(8) . . ? O7 Tb1 O8 50.04(7) . . ? O9 Tb1 O8 136.93(8) . . ? N2 Tb1 O8 118.06(8) . . ? N1 Tb1 O8 107.90(8) . . ? O1 Tb1 C37 99.87(9) . . ? O5 Tb1 C37 84.43(9) . . ? O3 Tb1 C37 111.19(9) . . ? O10 Tb1 C37 27.25(9) . . ? O7 Tb1 C37 147.12(9) . . ? O9 Tb1 C37 26.76(9) . . ? N2 Tb1 C37 73.92(9) . . ? N1 Tb1 C37 92.58(9) . . ? O8 Tb1 C37 159.22(9) . . ? O1 Tb1 C28 69.72(9) . . ? O5 Tb1 C28 101.79(9) . . ? O3 Tb1 C28 82.61(9) . . ? O10 Tb1 C28 160.97(9) . . ? O7 Tb1 C28 24.61(9) . . ? O9 Tb1 C28 142.12(9) . . ? N2 Tb1 C28 94.47(9) . . ? N1 Tb1 C28 88.88(9) . . ? O8 Tb1 C28 25.63(8) . . ? C37 Tb1 C28 166.06(10) . . ? O1 Tb1 Tb2 67.88(6) . . ? O5 Tb1 Tb2 41.51(6) . . ? O3 Tb1 Tb2 68.34(6) . . ? O10 Tb1 Tb2 130.55(6) . . ? O7 Tb1 Tb2 84.96(6) . . ? O9 Tb1 Tb2 111.56(6) . . ? N2 Tb1 Tb2 143.24(6) . . ? N1 Tb1 Tb2 134.77(6) . . ? O8 Tb1 Tb2 35.00(5) . . ? C37 Tb1 Tb2 125.43(7) . . ? C28 Tb1 Tb2 60.39(7) . . ? O2 Tb2 O8 74.04(8) . . ? O2 Tb2 O4 135.20(8) . . ? O8 Tb2 O4 78.20(8) . . ? O2 Tb2 O12 87.56(8) . . ? O8 Tb2 O12 88.84(8) . . ? O4 Tb2 O12 126.51(8) . . ? O2 Tb2 O6 89.79(8) . . ? O8 Tb2 O6 127.52(8) . . ? O4 Tb2 O6 80.01(8) . . ? O12 Tb2 O6 141.05(8) . . ? O2 Tb2 O11 132.02(8) . . ? O8 Tb2 O11 77.26(8) . . ? O4 Tb2 O11 72.44(8) . . ? O12 Tb2 O11 54.07(8) . . ? O6 Tb2 O11 137.96(8) . . ? O2 Tb2 N3 137.88(9) . . ? O8 Tb2 N3 146.05(9) . . ? O4 Tb2 N3 80.59(9) . . ? O12 Tb2 N3 82.80(9) . . ? O6 Tb2 N3 73.49(9) . . ? O11 Tb2 N3 71.19(9) . . ? O2 Tb2 N4 74.97(8) . . ? O8 Tb2 N4 144.39(8) . . ? O4 Tb2 N4 137.21(8) . . ? O12 Tb2 N4 72.71(8) . . ? O6 Tb2 N4 69.09(8) . . ? O11 Tb2 N4 112.36(8) . . ? N3 Tb2 N4 63.00(9) . . ? O2 Tb2 O5 72.31(8) . . ? O8 Tb2 O5 77.08(8) . . ? O4 Tb2 O5 67.63(8) . . ? O12 Tb2 O5 157.88(8) . . ? O6 Tb2 O5 50.47(8) . . ? O11 Tb2 O5 135.93(8) . . ? N3 Tb2 O5 118.26(8) . . ? N4 Tb2 O5 109.42(8) . . ? O2 Tb2 C46 111.01(9) . . ? O8 Tb2 C46 82.60(9) . . ? O4 Tb2 C46 99.27(9) . . ? O12 Tb2 C46 27.25(9) . . ? O6 Tb2 C46 148.15(9) . . ? O11 Tb2 C46 26.83(9) . . ? N3 Tb2 C46 74.99(9) . . ? N4 Tb2 C46 92.55(9) . . ? O5 Tb2 C46 157.63(9) . . ? O2 Tb2 C19 81.74(9) . . ? O8 Tb2 C19 102.79(9) . . ? O4 Tb2 C19 70.93(9) . . ? O12 Tb2 C19 161.27(9) . . ? O6 Tb2 C19 24.73(9) . . ? O11 Tb2 C19 142.47(9) . . ? N3 Tb2 C19 94.87(9) . . ? N4 Tb2 C19 89.62(9) . . ? O5 Tb2 C19 25.82(8) . . ? C46 Tb2 C19 167.20(10) . . ? O2 Tb2 Tb1 68.13(6) . . ? O8 Tb2 Tb1 42.21(6) . . ? O4 Tb2 Tb1 67.64(6) . . ? O12 Tb2 Tb1 128.77(6) . . ? O6 Tb2 Tb1 85.32(6) . . ? O11 Tb2 Tb1 111.54(6) . . ? N3 Tb2 Tb1 144.46(6) . . ? N4 Tb2 Tb1 134.82(6) . . ? O5 Tb2 Tb1 34.87(5) . . ? C46 Tb2 Tb1 124.21(7) . . ? C19 Tb2 Tb1 60.62(7) . . ? C1 O1 Tb1 136.6(2) . . ? C1 O2 Tb2 137.8(2) . . ? C10 O3 Tb1 137.3(2) . . ? C10 O4 Tb2 136.1(2) . . ? C19 O5 Tb1 168.8(2) . . ? C19 O5 Tb2 86.4(2) . . ? Tb1 O5 Tb2 103.62(8) . . ? C19 O6 Tb2 101.5(2) . . ? C28 O7 Tb1 102.19(19) . . ? C28 O8 Tb2 167.2(2) . . ? C28 O8 Tb1 85.48(18) . . ? Tb2 O8 Tb1 102.79(8) . . ? C37 O9 Tb1 91.1(2) . . ? C37 O10 Tb1 93.9(2) . . ? C46 O11 Tb2 92.3(2) . . ? C46 O12 Tb2 93.1(2) . . ? C55 N1 C66 117.7(3) . . ? C55 N1 Tb1 123.4(2) . . ? C66 N1 Tb1 118.7(2) . . ? C64 N2 C65 117.9(3) . . ? C64 N2 Tb1 121.3(2) . . ? C65 N2 Tb1 120.6(2) . . ? C67 N3 C78 117.9(3) . . ? C67 N3 Tb2 120.9(2) . . ? C78 N3 Tb2 120.9(2) . . ? C76 N4 C77 117.3(3) . . ? C76 N4 Tb2 123.5(2) . . ? C77 N4 Tb2 119.1(2) . . ? O2 C1 O1 125.8(3) . . ? O2 C1 C2 117.4(3) . . ? O1 C1 C2 116.8(3) . . ? C7 C2 C3 118.4(3) . . ? C7 C2 C1 121.1(3) . . ? C3 C2 C1 120.5(3) . . ? C4 C3 C2 120.4(3) . . ? C4 C3 H3 119.8 . . ? C2 C3 H3 119.8 . . ? C3 C4 C5 121.7(3) . . ? C3 C4 H4 119.1 . . ? C5 C4 H4 119.1 . . ? C4 C5 C6 117.4(3) . . ? C4 C5 C8 121.7(4) . . ? C6 C5 C8 120.8(4) . . ? C7 C6 C5 121.0(4) . . ? C7 C6 H6 119.5 . . ? C5 C6 H6 119.5 . . ? C6 C7 C2 121.2(3) . . ? C6 C7 H7 119.4 . . ? C2 C7 H7 119.4 . . ? C9 C8 C5 114.7(4) . . ? C9 C8 H8A 108.6 . . ? C5 C8 H8A 108.6 . . ? C9 C8 H8B 108.6 . . ? C5 C8 H8B 108.6 . . ? H8A C8 H8B 107.6 . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? O4 C10 O3 125.6(3) . . ? O4 C10 C11 117.4(3) . . ? O3 C10 C11 117.0(3) . . ? C12 C11 C16 119.0(3) . . ? C12 C11 C10 121.6(3) . . ? C16 C11 C10 119.4(3) . . ? C11 C12 C13 120.6(3) . . ? C11 C12 H12 119.7 . . ? C13 C12 H12 119.7 . . ? C12 C13 C14 121.0(3) . . ? C12 C13 H13 119.5 . . ? C14 C13 H13 119.5 . . ? C15 C14 C13 118.1(3) . . ? C15 C14 C17 121.8(4) . . ? C13 C14 C17 120.1(4) . . ? C16 C15 C14 121.2(4) . . ? C16 C15 H15 119.4 . . ? C14 C15 H15 119.4 . . ? C15 C16 C11 120.1(3) . . ? C15 C16 H16 119.9 . . ? C11 C16 H16 119.9 . . ? C18 C17 C14 112.3(4) . . ? C18 C17 H17A 109.2 . . ? C14 C17 H17A 109.2 . . ? C18 C17 H17B 109.2 . . ? C14 C17 H17B 109.2 . . ? H17A C17 H17B 107.9 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? O6 C19 O5 121.3(3) . . ? O6 C19 C20 119.4(3) . . ? O5 C19 C20 119.2(3) . . ? O6 C19 Tb2 53.81(17) . . ? O5 C19 Tb2 67.78(18) . . ? C20 C19 Tb2 172.3(2) . . ? C21 C20 C25 119.5(3) . . ? C21 C20 C19 118.9(3) . . ? C25 C20 C19 121.5(3) . . ? C20 C21 C22 120.2(3) . . ? C20 C21 H21 119.9 . . ? C22 C21 H21 119.9 . . ? C21 C22 C23 120.4(4) . . ? C21 C22 H22 119.8 . . ? C23 C22 H22 119.8 . . ? C22 C23 C24 118.6(3) . . ? C22 C23 C26 120.7(4) . . ? C24 C23 C26 120.7(4) . . ? C25 C24 C23 121.0(4) . . ? C25 C24 H24 119.5 . . ? C23 C24 H24 119.5 . . ? C24 C25 C20 120.1(4) . . ? C24 C25 H25 119.9 . . ? C20 C25 H25 119.9 . . ? C27 C26 C23 113.5(4) . . ? C27 C26 H26A 108.9 . . ? C23 C26 H26A 108.9 . . ? C27 C26 H26B 108.9 . . ? C23 C26 H26B 108.9 . . ? H26A C26 H26B 107.7 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? O9 C37 O10 121.0(3) . . ? O9 C37 C38 120.0(3) . . ? O10 C37 C38 119.0(3) . . ? O9 C37 Tb1 62.17(18) . . ? O10 C37 Tb1 58.89(18) . . ? C38 C37 Tb1 175.9(2) . . ? C43 C38 C39 118.9(3) . . ? C43 C38 C37 120.8(3) . . ? C39 C38 C37 120.2(3) . . ? C40 C39 C38 120.5(3) . . ? C40 C39 H39 119.8 . . ? C38 C39 H39 119.8 . . ? C41 C40 C39 120.7(3) . . ? C41 C40 H40 119.6 . . ? C39 C40 H40 119.6 . . ? C42 C41 C40 118.1(3) . . ? C42 C41 C44 121.1(4) . . ? C40 C41 C44 120.6(3) . . ? C43 C42 C41 121.9(4) . . ? C43 C42 H42 119.0 . . ? C41 C42 H42 119.0 . . ? C42 C43 C38 119.7(4) . . ? C42 C43 H43 120.2 . . ? C38 C43 H43 120.2 . . ? C41 C44 C45 112.0(3) . . ? C41 C44 H44A 109.2 . . ? C45 C44 H44A 109.2 . . ? C41 C44 H44B 109.2 . . ? C45 C44 H44B 109.2 . . ? H44A C44 H44B 107.9 . . ? C44 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C44 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? O11 C46 O12 120.5(3) . . ? O11 C46 C47 119.6(3) . . ? O12 C46 C47 119.9(3) . . ? O11 C46 Tb2 60.90(18) . . ? O12 C46 Tb2 59.61(18) . . ? C47 C46 Tb2 179.4(3) . . ? C48 C47 C52 118.0(3) . . ? C48 C47 C46 120.2(3) . . ? C52 C47 C46 121.7(3) . . ? C49 C48 C47 121.2(4) . . ? C49 C48 H48 119.4 . . ? C47 C48 H48 119.4 . . ? C50 C49 C48 121.0(4) . . ? C50 C49 H49 119.5 . . ? C48 C49 H49 119.5 . . ? C49 C50 C51 118.2(4) . . ? C49 C50 C53 121.4(4) . . ? C51 C50 C53 120.3(4) . . ? C52 C51 C50 121.2(4) . . ? C52 C51 H51 119.4 . . ? C50 C51 H51 119.4 . . ? C51 C52 C47 120.2(4) . . ? C51 C52 H52 119.9 . . ? C47 C52 H52 119.9 . . ? C50 C53 C54 111.3(4) . . ? C50 C53 H53A 109.4 . . ? C54 C53 H53A 109.4 . . ? C50 C53 H53B 109.4 . . ? C54 C53 H53B 109.4 . . ? H53A C53 H53B 108.0 . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? N1 C55 C56 123.7(3) . . ? N1 C55 H55 118.2 . . ? C56 C55 H55 118.2 . . ? C57 C56 C55 118.9(3) . . ? C57 C56 H56 120.6 . . ? C55 C56 H56 120.6 . . ? C56 C57 C58 119.6(3) . . ? C56 C57 H57 120.2 . . ? C58 C57 H57 120.2 . . ? C57 C58 C66 117.5(3) . . ? C57 C58 C59 122.7(3) . . ? C66 C58 C59 119.7(3) . . ? C60 C59 C58 120.9(4) . . ? C60 C59 H59 119.5 . . ? C58 C59 H59 119.5 . . ? C59 C60 C61 121.2(3) . . ? C59 C60 H60 119.4 . . ? C61 C60 H60 119.4 . . ? C62 C61 C65 118.0(3) . . ? C62 C61 C60 122.8(3) . . ? C65 C61 C60 119.2(3) . . ? C63 C62 C61 119.6(3) . . ? C63 C62 H62 120.2 . . ? C61 C62 H62 120.2 . . ? C62 C63 C64 118.9(3) . . ? C62 C63 H63 120.5 . . ? C64 C63 H63 120.5 . . ? N2 C64 C63 123.4(3) . . ? N2 C64 H64 118.3 . . ? C63 C64 H64 118.3 . . ? N2 C65 C61 122.2(3) . . ? N2 C65 C66 117.9(3) . . ? C61 C65 C66 119.9(3) . . ? N1 C66 C58 122.6(3) . . ? N1 C66 C65 118.5(3) . . ? C58 C66 C65 118.9(3) . . ? N3 C67 C68 123.2(4) . . ? N3 C67 H67 118.4 . . ? C68 C67 H67 118.4 . . ? C69 C68 C67 119.2(4) . . ? C69 C68 H68 120.4 . . ? C67 C68 H68 120.4 . . ? C68 C69 C70 119.5(3) . . ? C68 C69 H69 120.2 . . ? C70 C69 H69 120.2 . . ? C69 C70 C78 118.2(3) . . ? C69 C70 C71 122.9(3) . . ? C78 C70 C71 118.8(3) . . ? C72 C71 C70 121.2(4) . . ? C72 C71 H71 119.4 . . ? C70 C71 H71 119.4 . . ? C71 C72 C73 120.9(4) . . ? C71 C72 H72 119.5 . . ? C73 C72 H72 119.5 . . ? C74 C73 C77 117.5(3) . . ? C74 C73 C72 122.7(4) . . ? C77 C73 C72 119.8(4) . . ? C75 C74 C73 119.8(3) . . ? C75 C74 H74 120.1 . . ? C73 C74 H74 120.1 . . ? C74 C75 C76 118.1(3) . . ? C74 C75 H75 121.0 . . ? C76 C75 H75 121.0 . . ? N4 C76 C75 124.4(3) . . ? N4 C76 H76 117.8 . . ? C75 C76 H76 117.8 . . ? N4 C77 C73 122.8(3) . . ? N4 C77 C78 117.9(3) . . ? C73 C77 C78 119.3(3) . . ? N3 C78 C70 122.0(3) . . ? N3 C78 C77 118.0(3) . . ? C70 C78 C77 119.9(3) . . ? O7 C28 O8 121.3(3) . . ? O7 C28 C29 118.6(3) . . ? O8 C28 C29 120.0(3) . . ? O7 C28 Tb1 53.20(15) . . ? O8 C28 Tb1 68.89(16) . . ? C29 C28 Tb1 167.5(2) . . ? C34 C29 C30 119.0(3) . . ? C34 C29 C28 119.6(3) . . ? C30 C29 C28 121.3(3) . . ? C31 C30 C29 120.5(4) . . ? C31 C30 H30 119.8 . . ? C29 C30 H30 119.8 . . ? C32 C31 C30 120.7(4) . . ? C32 C31 H31 119.7 . . ? C30 C31 H31 119.7 . . ? C31 C32 C33 118.4(4) . . ? C31 C32 C35 120.9(4) . . ? C33 C32 C35 120.7(4) . . ? C34 C33 C32 120.8(4) . . ? C34 C33 H33 119.6 . . ? C32 C33 H33 119.6 . . ? C33 C34 C29 120.6(4) . . ? C33 C34 H34 119.7 . . ? C29 C34 H34 119.7 . . ? C32 C35 C36 112.4(4) . . ? C32 C35 H35A 109.1 . . ? C36 C35 H35A 109.1 . . ? C32 C35 H35B 109.1 . . ? C36 C35 H35B 109.1 . . ? H35A C35 H35B 107.9 . . ? C31' C30' H30' 119.7 . . ? C32' C31' C30' 120.8(5) . . ? C32' C31' H31' 119.6 . . ? C30' C31' H31' 119.6 . . ? C31' C32' C33' 117.9(5) . . ? C31' C32' C35' 121.1(6) . . ? C33' C32' C35' 120.7(6) . . ? C34' C33' C32' 121.0(5) . . ? C34' C33' H33' 119.5 . . ? C32' C33' H33' 119.5 . . ? C33' C34' H34' 119.5 . . ? C32' C35' C36' 112.5(6) . . ? C32' C35' H35C 109.1 . . ? C36' C35' H35C 109.1 . . ? C32' C35' H35D 109.1 . . ? C36' C35' H35D 109.1 . . ? H35C C35' H35D 107.8 . . ? C35' C36' H36D 109.5 . . ? C35' C36' H36E 109.5 . . ? H36D C36' H36E 109.5 . . ? C35' C36' H36F 109.5 . . ? H36D C36' H36F 109.5 . . ? H36E C36' H36F 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 Tb1 Tb2 O2 -6.69(9) . . . . ? O5 Tb1 Tb2 O2 90.19(11) . . . . ? O3 Tb1 Tb2 O2 -179.01(8) . . . . ? O10 Tb1 Tb2 O2 113.94(10) . . . . ? O7 Tb1 Tb2 O2 -86.64(9) . . . . ? O9 Tb1 Tb2 O2 53.54(9) . . . . ? N2 Tb1 Tb2 O2 -32.87(13) . . . . ? N1 Tb1 Tb2 O2 -138.63(10) . . . . ? O8 Tb1 Tb2 O2 -90.09(11) . . . . ? C37 Tb1 Tb2 O2 79.75(11) . . . . ? C28 Tb1 Tb2 O2 -85.19(10) . . . . ? O1 Tb1 Tb2 O8 83.39(11) . . . . ? O5 Tb1 Tb2 O8 -179.72(11) . . . . ? O3 Tb1 Tb2 O8 -88.93(11) . . . . ? O10 Tb1 Tb2 O8 -155.97(11) . . . . ? O7 Tb1 Tb2 O8 3.45(10) . . . . ? O9 Tb1 Tb2 O8 143.63(10) . . . . ? N2 Tb1 Tb2 O8 57.22(14) . . . . ? N1 Tb1 Tb2 O8 -48.55(12) . . . . ? C37 Tb1 Tb2 O8 169.84(12) . . . . ? C28 Tb1 Tb2 O8 4.89(11) . . . . ? O1 Tb1 Tb2 O4 -179.45(8) . . . . ? O5 Tb1 Tb2 O4 -82.57(11) . . . . ? O3 Tb1 Tb2 O4 8.23(9) . . . . ? O10 Tb1 Tb2 O4 -58.82(10) . . . . ? O7 Tb1 Tb2 O4 100.60(8) . . . . ? O9 Tb1 Tb2 O4 -119.22(9) . . . . ? N2 Tb1 Tb2 O4 154.37(12) . . . . ? N1 Tb1 Tb2 O4 48.61(10) . . . . ? O8 Tb1 Tb2 O4 97.15(10) . . . . ? C37 Tb1 Tb2 O4 -93.01(11) . . . . ? C28 Tb1 Tb2 O4 102.05(10) . . . . ? O1 Tb1 Tb2 O12 60.90(10) . . . . ? O5 Tb1 Tb2 O12 157.78(11) . . . . ? O3 Tb1 Tb2 O12 -111.43(10) . . . . ? O10 Tb1 Tb2 O12 -178.47(10) . . . . ? O7 Tb1 Tb2 O12 -19.05(9) . . . . ? O9 Tb1 Tb2 O12 121.13(9) . . . . ? N2 Tb1 Tb2 O12 34.72(13) . . . . ? N1 Tb1 Tb2 O12 -71.05(11) . . . . ? O8 Tb1 Tb2 O12 -22.50(11) . . . . ? C37 Tb1 Tb2 O12 147.34(12) . . . . ? C28 Tb1 Tb2 O12 -17.61(10) . . . . ? O1 Tb1 Tb2 O6 -98.34(8) . . . . ? O5 Tb1 Tb2 O6 -1.46(10) . . . . ? O3 Tb1 Tb2 O6 89.34(8) . . . . ? O10 Tb1 Tb2 O6 22.29(9) . . . . ? O7 Tb1 Tb2 O6 -178.29(7) . . . . ? O9 Tb1 Tb2 O6 -38.11(8) . . . . ? N2 Tb1 Tb2 O6 -124.52(12) . . . . ? N1 Tb1 Tb2 O6 129.72(10) . . . . ? O8 Tb1 Tb2 O6 178.26(10) . . . . ? C37 Tb1 Tb2 O6 -11.90(10) . . . . ? C28 Tb1 Tb2 O6 -176.84(9) . . . . ? O1 Tb1 Tb2 O11 121.41(9) . . . . ? O5 Tb1 Tb2 O11 -141.70(11) . . . . ? O3 Tb1 Tb2 O11 -50.91(9) . . . . ? O10 Tb1 Tb2 O11 -117.96(10) . . . . ? O7 Tb1 Tb2 O11 41.47(8) . . . . ? O9 Tb1 Tb2 O11 -178.36(8) . . . . ? N2 Tb1 Tb2 O11 95.24(12) . . . . ? N1 Tb1 Tb2 O11 -10.53(10) . . . . ? O8 Tb1 Tb2 O11 38.02(10) . . . . ? C37 Tb1 Tb2 O11 -152.14(11) . . . . ? C28 Tb1 Tb2 O11 42.91(10) . . . . ? O1 Tb1 Tb2 N3 -151.10(13) . . . . ? O5 Tb1 Tb2 N3 -54.22(14) . . . . ? O3 Tb1 Tb2 N3 36.58(13) . . . . ? O10 Tb1 Tb2 N3 -30.47(14) . . . . ? O7 Tb1 Tb2 N3 128.95(13) . . . . ? O9 Tb1 Tb2 N3 -90.87(13) . . . . ? N2 Tb1 Tb2 N3 -177.28(15) . . . . ? N1 Tb1 Tb2 N3 76.96(14) . . . . ? O8 Tb1 Tb2 N3 125.50(14) . . . . ? C37 Tb1 Tb2 N3 -64.66(14) . . . . ? C28 Tb1 Tb2 N3 130.40(14) . . . . ? O1 Tb1 Tb2 N4 -44.22(11) . . . . ? O5 Tb1 Tb2 N4 52.66(12) . . . . ? O3 Tb1 Tb2 N4 143.46(11) . . . . ? O10 Tb1 Tb2 N4 76.41(11) . . . . ? O7 Tb1 Tb2 N4 -124.17(10) . . . . ? O9 Tb1 Tb2 N4 16.01(10) . . . . ? N2 Tb1 Tb2 N4 -70.40(14) . . . . ? N1 Tb1 Tb2 N4 -176.16(11) . . . . ? O8 Tb1 Tb2 N4 -127.62(12) . . . . ? C37 Tb1 Tb2 N4 42.22(12) . . . . ? C28 Tb1 Tb2 N4 -122.72(11) . . . . ? O1 Tb1 Tb2 O5 -96.88(11) . . . . ? O3 Tb1 Tb2 O5 90.79(11) . . . . ? O10 Tb1 Tb2 O5 23.75(12) . . . . ? O7 Tb1 Tb2 O5 -176.83(10) . . . . ? O9 Tb1 Tb2 O5 -36.65(10) . . . . ? N2 Tb1 Tb2 O5 -123.06(14) . . . . ? N1 Tb1 Tb2 O5 131.18(12) . . . . ? O8 Tb1 Tb2 O5 179.72(11) . . . . ? C37 Tb1 Tb2 O5 -10.44(12) . . . . ? C28 Tb1 Tb2 O5 -175.38(11) . . . . ? O1 Tb1 Tb2 C46 94.50(11) . . . . ? O5 Tb1 Tb2 C46 -168.61(12) . . . . ? O3 Tb1 Tb2 C46 -77.82(11) . . . . ? O10 Tb1 Tb2 C46 -144.86(12) . . . . ? O7 Tb1 Tb2 C46 14.56(10) . . . . ? O9 Tb1 Tb2 C46 154.74(11) . . . . ? N2 Tb1 Tb2 C46 68.33(14) . . . . ? N1 Tb1 Tb2 C46 -37.44(12) . . . . ? O8 Tb1 Tb2 C46 11.11(12) . . . . ? C37 Tb1 Tb2 C46 -179.05(12) . . . . ? C28 Tb1 Tb2 C46 16.00(12) . . . . ? O1 Tb1 Tb2 C19 -99.46(10) . . . . ? O5 Tb1 Tb2 C19 -2.58(12) . . . . ? O3 Tb1 Tb2 C19 88.22(10) . . . . ? O10 Tb1 Tb2 C19 21.17(11) . . . . ? O7 Tb1 Tb2 C19 -179.40(9) . . . . ? O9 Tb1 Tb2 C19 -39.23(9) . . . . ? N2 Tb1 Tb2 C19 -125.64(13) . . . . ? N1 Tb1 Tb2 C19 128.60(11) . . . . ? O8 Tb1 Tb2 C19 177.15(11) . . . . ? C37 Tb1 Tb2 C19 -13.02(12) . . . . ? C28 Tb1 Tb2 C19 -177.96(10) . . . . ? O5 Tb1 O1 C1 -21.9(3) . . . . ? O3 Tb1 O1 C1 30.6(4) . . . . ? O10 Tb1 O1 C1 -104.6(3) . . . . ? O7 Tb1 O1 C1 109.4(3) . . . . ? O9 Tb1 O1 C1 -102.1(3) . . . . ? N2 Tb1 O1 C1 -175.3(3) . . . . ? N1 Tb1 O1 C1 152.3(3) . . . . ? O8 Tb1 O1 C1 58.2(3) . . . . ? C37 Tb1 O1 C1 -104.0(3) . . . . ? C28 Tb1 O1 C1 85.6(3) . . . . ? Tb2 Tb1 O1 C1 20.4(3) . . . . ? O8 Tb2 O2 C1 -43.2(3) . . . . ? O4 Tb2 O2 C1 10.6(4) . . . . ? O12 Tb2 O2 C1 -132.7(3) . . . . ? O6 Tb2 O2 C1 86.2(3) . . . . ? O11 Tb2 O2 C1 -98.7(3) . . . . ? N3 Tb2 O2 C1 150.8(3) . . . . ? N4 Tb2 O2 C1 154.5(3) . . . . ? O5 Tb2 O2 C1 38.0(3) . . . . ? C46 Tb2 O2 C1 -118.5(3) . . . . ? C19 Tb2 O2 C1 62.7(3) . . . . ? Tb1 Tb2 O2 C1 1.1(3) . . . . ? O1 Tb1 O3 C10 -12.7(4) . . . . ? O5 Tb1 O3 C10 41.0(3) . . . . ? O10 Tb1 O3 C10 133.1(3) . . . . ? O7 Tb1 O3 C10 -86.9(3) . . . . ? O9 Tb1 O3 C10 97.7(3) . . . . ? N2 Tb1 O3 C10 -151.8(3) . . . . ? N1 Tb1 O3 C10 -154.2(3) . . . . ? O8 Tb1 O3 C10 -39.6(3) . . . . ? C37 Tb1 O3 C10 118.5(3) . . . . ? C28 Tb1 O3 C10 -63.5(3) . . . . ? Tb2 Tb1 O3 C10 -2.5(3) . . . . ? O2 Tb2 O4 C10 -33.6(4) . . . . ? O8 Tb2 O4 C10 18.9(3) . . . . ? O12 Tb2 O4 C10 98.5(3) . . . . ? O6 Tb2 O4 C10 -113.0(3) . . . . ? O11 Tb2 O4 C10 99.1(3) . . . . ? N3 Tb2 O4 C10 172.2(3) . . . . ? N4 Tb2 O4 C10 -156.7(3) . . . . ? O5 Tb2 O4 C10 -61.8(3) . . . . ? C46 Tb2 O4 C10 99.3(3) . . . . ? C19 Tb2 O4 C10 -89.2(3) . . . . ? Tb1 Tb2 O4 C10 -24.0(3) . . . . ? O1 Tb1 O5 C19 -137.3(11) . . . . ? O3 Tb1 O5 C19 77.9(11) . . . . ? O10 Tb1 O5 C19 -9.6(11) . . . . ? O7 Tb1 O5 C19 156.5(11) . . . . ? O9 Tb1 O5 C19 -62.1(11) . . . . ? N2 Tb1 O5 C19 -87.7(11) . . . . ? N1 Tb1 O5 C19 50.3(12) . . . . ? O8 Tb1 O5 C19 152.4(12) . . . . ? C37 Tb1 O5 C19 -35.9(11) . . . . ? C28 Tb1 O5 C19 156.7(11) . . . . ? Tb2 Tb1 O5 C19 152.6(12) . . . . ? O1 Tb1 O5 Tb2 70.11(9) . . . . ? O3 Tb1 O5 Tb2 -74.70(9) . . . . ? O10 Tb1 O5 Tb2 -162.18(9) . . . . ? O7 Tb1 O5 Tb2 3.93(13) . . . . ? O9 Tb1 O5 Tb2 145.31(9) . . . . ? N2 Tb1 O5 Tb2 119.75(13) . . . . ? N1 Tb1 O5 Tb2 -102.34(15) . . . . ? O8 Tb1 O5 Tb2 -0.16(7) . . . . ? C37 Tb1 O5 Tb2 171.47(10) . . . . ? C28 Tb1 O5 Tb2 4.10(10) . . . . ? O2 Tb2 O5 C19 108.2(2) . . . . ? O8 Tb2 O5 C19 -174.6(2) . . . . ? O4 Tb2 O5 C19 -92.26(19) . . . . ? O12 Tb2 O5 C19 133.6(2) . . . . ? O6 Tb2 O5 C19 3.28(18) . . . . ? O11 Tb2 O5 C19 -118.86(19) . . . . ? N3 Tb2 O5 C19 -27.2(2) . . . . ? N4 Tb2 O5 C19 41.9(2) . . . . ? C46 Tb2 O5 C19 -149.4(2) . . . . ? Tb1 Tb2 O5 C19 -174.8(2) . . . . ? O2 Tb2 O5 Tb1 -76.92(9) . . . . ? O8 Tb2 O5 Tb1 0.19(8) . . . . ? O4 Tb2 O5 Tb1 82.58(10) . . . . ? O12 Tb2 O5 Tb1 -51.5(2) . . . . ? O6 Tb2 O5 Tb1 178.12(13) . . . . ? O11 Tb2 O5 Tb1 55.98(14) . . . . ? N3 Tb2 O5 Tb1 147.64(9) . . . . ? N4 Tb2 O5 Tb1 -143.28(9) . . . . ? C46 Tb2 O5 Tb1 25.4(3) . . . . ? C19 Tb2 O5 Tb1 174.8(2) . . . . ? O2 Tb2 O6 C19 -70.4(2) . . . . ? O8 Tb2 O6 C19 -0.9(2) . . . . ? O4 Tb2 O6 C19 65.8(2) . . . . ? O12 Tb2 O6 C19 -156.25(19) . . . . ? O11 Tb2 O6 C19 115.0(2) . . . . ? N3 Tb2 O6 C19 148.8(2) . . . . ? N4 Tb2 O6 C19 -144.4(2) . . . . ? O5 Tb2 O6 C19 -3.41(19) . . . . ? C46 Tb2 O6 C19 157.3(2) . . . . ? Tb1 Tb2 O6 C19 -2.3(2) . . . . ? O1 Tb1 O7 C28 -65.4(2) . . . . ? O5 Tb1 O7 C28 0.4(2) . . . . ? O3 Tb1 O7 C28 71.2(2) . . . . ? O10 Tb1 O7 C28 158.48(19) . . . . ? O9 Tb1 O7 C28 -114.0(2) . . . . ? N2 Tb1 O7 C28 -146.8(2) . . . . ? N1 Tb1 O7 C28 145.9(2) . . . . ? O8 Tb1 O7 C28 5.60(19) . . . . ? C37 Tb1 O7 C28 -156.3(2) . . . . ? Tb2 Tb1 O7 C28 3.0(2) . . . . ? O2 Tb2 O8 C28 -54.6(10) . . . . ? O4 Tb2 O8 C28 161.0(10) . . . . ? O12 Tb2 O8 C28 33.2(10) . . . . ? O6 Tb2 O8 C28 -131.6(10) . . . . ? O11 Tb2 O8 C28 86.5(10) . . . . ? N3 Tb2 O8 C28 108.5(10) . . . . ? N4 Tb2 O8 C28 -24.2(11) . . . . ? O5 Tb2 O8 C28 -129.6(10) . . . . ? C46 Tb2 O8 C28 59.8(10) . . . . ? C19 Tb2 O8 C28 -132.0(10) . . . . ? Tb1 Tb2 O8 C28 -129.4(10) . . . . ? O2 Tb2 O8 Tb1 74.84(9) . . . . ? O4 Tb2 O8 Tb1 -69.62(8) . . . . ? O12 Tb2 O8 Tb1 162.64(9) . . . . ? O6 Tb2 O8 Tb1 -2.18(13) . . . . ? O11 Tb2 O8 Tb1 -144.03(9) . . . . ? N3 Tb2 O8 Tb1 -122.10(14) . . . . ? N4 Tb2 O8 Tb1 105.23(14) . . . . ? O5 Tb2 O8 Tb1 -0.16(7) . . . . ? C46 Tb2 O8 Tb1 -170.75(10) . . . . ? C19 Tb2 O8 Tb1 -2.55(10) . . . . ? O1 Tb1 O8 C28 88.1(2) . . . . ? O5 Tb1 O8 C28 170.3(2) . . . . ? O3 Tb1 O8 C28 -111.9(2) . . . . ? O10 Tb1 O8 C28 -132.2(2) . . . . ? O7 Tb1 O8 C28 -5.39(18) . . . . ? O9 Tb1 O8 C28 116.3(2) . . . . ? N2 Tb1 O8 C28 24.9(2) . . . . ? N1 Tb1 O8 C28 -43.9(2) . . . . ? C37 Tb1 O8 C28 146.2(3) . . . . ? Tb2 Tb1 O8 C28 170.1(2) . . . . ? O1 Tb1 O8 Tb2 -82.04(9) . . . . ? O5 Tb1 O8 Tb2 0.19(8) . . . . ? O3 Tb1 O8 Tb2 78.00(9) . . . . ? O10 Tb1 O8 Tb2 57.7(2) . . . . ? O7 Tb1 O8 Tb2 -175.51(13) . . . . ? O9 Tb1 O8 Tb2 -53.87(13) . . . . ? N2 Tb1 O8 Tb2 -145.24(9) . . . . ? N1 Tb1 O8 Tb2 146.00(8) . . . . ? C37 Tb1 O8 Tb2 -23.9(3) . . . . ? C28 Tb1 O8 Tb2 -170.1(2) . . . . ? O1 Tb1 O9 C37 -175.9(2) . . . . ? O5 Tb1 O9 C37 103.0(2) . . . . ? O3 Tb1 O9 C37 47.4(2) . . . . ? O10 Tb1 O9 C37 1.70(19) . . . . ? O7 Tb1 O9 C37 -125.7(2) . . . . ? N2 Tb1 O9 C37 -92.3(2) . . . . ? N1 Tb1 O9 C37 -43.7(2) . . . . ? O8 Tb1 O9 C37 156.81(18) . . . . ? C28 Tb1 O9 C37 -164.01(19) . . . . ? Tb2 Tb1 O9 C37 126.94(19) . . . . ? O1 Tb1 O10 C37 1.2(2) . . . . ? O5 Tb1 O10 C37 -74.8(2) . . . . ? O3 Tb1 O10 C37 -149.2(2) . . . . ? O7 Tb1 O10 C37 122.7(2) . . . . ? O9 Tb1 O10 C37 -1.67(19) . . . . ? N2 Tb1 O10 C37 70.4(2) . . . . ? N1 Tb1 O10 C37 134.9(2) . . . . ? O8 Tb1 O10 C37 -129.9(2) . . . . ? C28 Tb1 O10 C37 150.6(3) . . . . ? Tb2 Tb1 O10 C37 -90.3(2) . . . . ? O2 Tb2 O11 C46 -44.6(2) . . . . ? O8 Tb2 O11 C46 -98.9(2) . . . . ? O4 Tb2 O11 C46 179.6(2) . . . . ? O12 Tb2 O11 C46 -0.93(19) . . . . ? O6 Tb2 O11 C46 128.1(2) . . . . ? N3 Tb2 O11 C46 93.9(2) . . . . ? N4 Tb2 O11 C46 45.0(2) . . . . ? O5 Tb2 O11 C46 -154.61(18) . . . . ? C19 Tb2 O11 C46 166.6(2) . . . . ? Tb1 Tb2 O11 C46 -123.98(19) . . . . ? O2 Tb2 O12 C46 150.1(2) . . . . ? O8 Tb2 O12 C46 76.0(2) . . . . ? O4 Tb2 O12 C46 1.6(2) . . . . ? O6 Tb2 O12 C46 -123.3(2) . . . . ? O11 Tb2 O12 C46 0.92(19) . . . . ? N3 Tb2 O12 C46 -71.0(2) . . . . ? N4 Tb2 O12 C46 -134.9(2) . . . . ? O5 Tb2 O12 C46 125.9(2) . . . . ? C19 Tb2 O12 C46 -155.0(3) . . . . ? Tb1 Tb2 O12 C46 90.89(19) . . . . ? O1 Tb1 N1 C55 -146.5(2) . . . . ? O5 Tb1 N1 C55 23.1(3) . . . . ? O3 Tb1 N1 C55 -4.4(2) . . . . ? O10 Tb1 N1 C55 87.9(3) . . . . ? O7 Tb1 N1 C55 -100.5(3) . . . . ? O9 Tb1 N1 C55 125.0(3) . . . . ? N2 Tb1 N1 C55 177.4(3) . . . . ? O8 Tb1 N1 C55 -69.6(3) . . . . ? C37 Tb1 N1 C55 106.9(3) . . . . ? C28 Tb1 N1 C55 -87.0(3) . . . . ? Tb2 Tb1 N1 C55 -42.7(3) . . . . ? O1 Tb1 N1 C66 27.8(3) . . . . ? O5 Tb1 N1 C66 -162.6(2) . . . . ? O3 Tb1 N1 C66 169.9(2) . . . . ? O10 Tb1 N1 C66 -97.8(2) . . . . ? O7 Tb1 N1 C66 73.8(2) . . . . ? O9 Tb1 N1 C66 -60.7(2) . . . . ? N2 Tb1 N1 C66 -8.3(2) . . . . ? O8 Tb1 N1 C66 104.7(2) . . . . ? C37 Tb1 N1 C66 -78.9(2) . . . . ? C28 Tb1 N1 C66 87.3(2) . . . . ? Tb2 Tb1 N1 C66 131.6(2) . . . . ? O1 Tb1 N2 C64 27.9(3) . . . . ? O5 Tb1 N2 C64 -21.6(3) . . . . ? O3 Tb1 N2 C64 -180.0(2) . . . . ? O10 Tb1 N2 C64 -102.7(3) . . . . ? O7 Tb1 N2 C64 109.4(3) . . . . ? O9 Tb1 N2 C64 -48.1(3) . . . . ? N1 Tb1 N2 C64 -177.4(3) . . . . ? O8 Tb1 N2 C64 85.6(3) . . . . ? C37 Tb1 N2 C64 -76.0(3) . . . . ? C28 Tb1 N2 C64 96.2(3) . . . . ? Tb2 Tb1 N2 C64 52.5(3) . . . . ? O1 Tb1 N2 C65 -146.7(3) . . . . ? O5 Tb1 N2 C65 163.8(2) . . . . ? O3 Tb1 N2 C65 5.4(3) . . . . ? O10 Tb1 N2 C65 82.7(3) . . . . ? O7 Tb1 N2 C65 -65.2(2) . . . . ? O9 Tb1 N2 C65 137.3(3) . . . . ? N1 Tb1 N2 C65 8.0(2) . . . . ? O8 Tb1 N2 C65 -89.0(3) . . . . ? C37 Tb1 N2 C65 109.4(3) . . . . ? C28 Tb1 N2 C65 -78.5(3) . . . . ? Tb2 Tb1 N2 C65 -122.1(2) . . . . ? O2 Tb2 N3 C67 -177.9(2) . . . . ? O8 Tb2 N3 C67 26.8(3) . . . . ? O4 Tb2 N3 C67 -25.1(3) . . . . ? O12 Tb2 N3 C67 103.8(3) . . . . ? O6 Tb2 N3 C67 -107.4(3) . . . . ? O11 Tb2 N3 C67 49.4(3) . . . . ? N4 Tb2 N3 C67 178.0(3) . . . . ? O5 Tb2 N3 C67 -83.3(3) . . . . ? C46 Tb2 N3 C67 77.2(3) . . . . ? C19 Tb2 N3 C67 -94.9(3) . . . . ? Tb1 Tb2 N3 C67 -51.6(3) . . . . ? O2 Tb2 N3 C78 -4.9(3) . . . . ? O8 Tb2 N3 C78 -160.2(2) . . . . ? O4 Tb2 N3 C78 147.9(3) . . . . ? O12 Tb2 N3 C78 -83.1(3) . . . . ? O6 Tb2 N3 C78 65.6(2) . . . . ? O11 Tb2 N3 C78 -137.5(3) . . . . ? N4 Tb2 N3 C78 -8.9(2) . . . . ? O5 Tb2 N3 C78 89.7(3) . . . . ? C46 Tb2 N3 C78 -109.7(3) . . . . ? C19 Tb2 N3 C78 78.2(3) . . . . ? Tb1 Tb2 N3 C78 121.5(2) . . . . ? O2 Tb2 N4 C76 6.5(3) . . . . ? O8 Tb2 N4 C76 -23.7(3) . . . . ? O4 Tb2 N4 C76 148.8(2) . . . . ? O12 Tb2 N4 C76 -85.6(3) . . . . ? O6 Tb2 N4 C76 102.2(3) . . . . ? O11 Tb2 N4 C76 -123.2(3) . . . . ? N3 Tb2 N4 C76 -176.3(3) . . . . ? O5 Tb2 N4 C76 71.1(3) . . . . ? C46 Tb2 N4 C76 -104.6(3) . . . . ? C19 Tb2 N4 C76 88.1(3) . . . . ? Tb1 Tb2 N4 C76 42.3(3) . . . . ? O2 Tb2 N4 C77 -168.8(3) . . . . ? O8 Tb2 N4 C77 161.0(2) . . . . ? O4 Tb2 N4 C77 -26.5(3) . . . . ? O12 Tb2 N4 C77 99.1(2) . . . . ? O6 Tb2 N4 C77 -73.2(2) . . . . ? O11 Tb2 N4 C77 61.5(3) . . . . ? N3 Tb2 N4 C77 8.4(2) . . . . ? O5 Tb2 N4 C77 -104.2(2) . . . . ? C46 Tb2 N4 C77 80.1(2) . . . . ? C19 Tb2 N4 C77 -87.3(2) . . . . ? Tb1 Tb2 N4 C77 -133.0(2) . . . . ? Tb2 O2 C1 O1 12.0(6) . . . . ? Tb2 O2 C1 C2 -166.5(2) . . . . ? Tb1 O1 C1 O2 -28.2(5) . . . . ? Tb1 O1 C1 C2 150.3(2) . . . . ? O2 C1 C2 C7 -28.0(5) . . . . ? O1 C1 C2 C7 153.4(3) . . . . ? O2 C1 C2 C3 149.3(3) . . . . ? O1 C1 C2 C3 -29.3(5) . . . . ? C7 C2 C3 C4 0.6(5) . . . . ? C1 C2 C3 C4 -176.8(3) . . . . ? C2 C3 C4 C5 -0.5(6) . . . . ? C3 C4 C5 C6 0.2(6) . . . . ? C3 C4 C5 C8 177.1(4) . . . . ? C4 C5 C6 C7 0.1(6) . . . . ? C8 C5 C6 C7 -176.8(4) . . . . ? C5 C6 C7 C2 0.0(6) . . . . ? C3 C2 C7 C6 -0.3(5) . . . . ? C1 C2 C7 C6 177.0(3) . . . . ? C4 C5 C8 C9 138.1(4) . . . . ? C6 C5 C8 C9 -45.1(6) . . . . ? Tb2 O4 C10 O3 32.4(5) . . . . ? Tb2 O4 C10 C11 -147.9(2) . . . . ? Tb1 O3 C10 O4 -12.5(5) . . . . ? Tb1 O3 C10 C11 167.8(2) . . . . ? O4 C10 C11 C12 -154.3(3) . . . . ? O3 C10 C11 C12 25.4(5) . . . . ? O4 C10 C11 C16 28.3(5) . . . . ? O3 C10 C11 C16 -152.0(3) . . . . ? C16 C11 C12 C13 -0.9(5) . . . . ? C10 C11 C12 C13 -178.3(3) . . . . ? C11 C12 C13 C14 1.8(6) . . . . ? C12 C13 C14 C15 -1.0(6) . . . . ? C12 C13 C14 C17 -179.6(3) . . . . ? C13 C14 C15 C16 -0.6(6) . . . . ? C17 C14 C15 C16 178.0(4) . . . . ? C14 C15 C16 C11 1.5(6) . . . . ? C12 C11 C16 C15 -0.8(5) . . . . ? C10 C11 C16 C15 176.7(3) . . . . ? C15 C14 C17 C18 -95.1(5) . . . . ? C13 C14 C17 C18 83.4(5) . . . . ? Tb2 O6 C19 O5 6.6(4) . . . . ? Tb2 O6 C19 C20 -175.6(2) . . . . ? Tb1 O5 C19 O6 -159.1(9) . . . . ? Tb2 O5 C19 O6 -5.7(3) . . . . ? Tb1 O5 C19 C20 23.1(13) . . . . ? Tb2 O5 C19 C20 176.5(3) . . . . ? Tb1 O5 C19 Tb2 -153.4(12) . . . . ? O2 Tb2 C19 O6 107.8(2) . . . . ? O8 Tb2 C19 O6 179.30(19) . . . . ? O4 Tb2 C19 O6 -108.2(2) . . . . ? O12 Tb2 C19 O6 52.1(4) . . . . ? O11 Tb2 C19 O6 -95.0(2) . . . . ? N3 Tb2 C19 O6 -29.9(2) . . . . ? N4 Tb2 C19 O6 33.0(2) . . . . ? O5 Tb2 C19 O6 174.0(3) . . . . ? C46 Tb2 C19 O6 -66.9(5) . . . . ? Tb1 Tb2 C19 O6 177.3(2) . . . . ? O2 Tb2 C19 O5 -66.11(19) . . . . ? O8 Tb2 C19 O5 5.3(2) . . . . ? O4 Tb2 C19 O5 77.87(19) . . . . ? O12 Tb2 C19 O5 -121.9(3) . . . . ? O6 Tb2 C19 O5 -174.0(3) . . . . ? O11 Tb2 C19 O5 91.0(2) . . . . ? N3 Tb2 C19 O5 156.16(19) . . . . ? N4 Tb2 C19 O5 -140.98(19) . . . . ? C46 Tb2 C19 O5 119.1(4) . . . . ? Tb1 Tb2 C19 O5 3.38(15) . . . . ? O2 Tb2 C19 C20 137.5(18) . . . . ? O8 Tb2 C19 C20 -151.0(17) . . . . ? O4 Tb2 C19 C20 -78.5(17) . . . . ? O12 Tb2 C19 C20 81.7(18) . . . . ? O6 Tb2 C19 C20 29.7(17) . . . . ? O11 Tb2 C19 C20 -65.4(18) . . . . ? N3 Tb2 C19 C20 -0.2(18) . . . . ? N4 Tb2 C19 C20 62.6(18) . . . . ? O5 Tb2 C19 C20 -156.4(19) . . . . ? C46 Tb2 C19 C20 -37(2) . . . . ? Tb1 Tb2 C19 C20 -153.0(18) . . . . ? O6 C19 C20 C21 -23.1(5) . . . . ? O5 C19 C20 C21 154.8(3) . . . . ? Tb2 C19 C20 C21 -50.4(19) . . . . ? O6 C19 C20 C25 159.5(3) . . . . ? O5 C19 C20 C25 -22.7(5) . . . . ? Tb2 C19 C20 C25 132.2(16) . . . . ? C25 C20 C21 C22 5.1(5) . . . . ? C19 C20 C21 C22 -172.4(3) . . . . ? C20 C21 C22 C23 -2.6(5) . . . . ? C21 C22 C23 C24 -0.9(6) . . . . ? C21 C22 C23 C26 178.6(3) . . . . ? C22 C23 C24 C25 2.1(6) . . . . ? C26 C23 C24 C25 -177.4(4) . . . . ? C23 C24 C25 C20 0.4(6) . . . . ? C21 C20 C25 C24 -4.0(5) . . . . ? C19 C20 C25 C24 173.5(3) . . . . ? C22 C23 C26 C27 107.1(5) . . . . ? C24 C23 C26 C27 -73.4(5) . . . . ? Tb1 O9 C37 O10 -3.0(3) . . . . ? Tb1 O9 C37 C38 176.0(3) . . . . ? Tb1 O10 C37 O9 3.1(3) . . . . ? Tb1 O10 C37 C38 -175.9(3) . . . . ? O1 Tb1 C37 O9 4.0(2) . . . . ? O5 Tb1 C37 O9 -72.8(2) . . . . ? O3 Tb1 C37 O9 -143.71(19) . . . . ? O10 Tb1 C37 O9 -177.0(3) . . . . ? O7 Tb1 C37 O9 88.6(2) . . . . ? N2 Tb1 C37 O9 79.1(2) . . . . ? N1 Tb1 C37 O9 140.4(2) . . . . ? O8 Tb1 C37 O9 -49.3(3) . . . . ? C28 Tb1 C37 O9 44.6(5) . . . . ? Tb2 Tb1 C37 O9 -65.8(2) . . . . ? O1 Tb1 C37 O10 -179.03(19) . . . . ? O5 Tb1 C37 O10 104.2(2) . . . . ? O3 Tb1 C37 O10 33.3(2) . . . . ? O7 Tb1 C37 O10 -94.4(2) . . . . ? O9 Tb1 C37 O10 177.0(3) . . . . ? N2 Tb1 C37 O10 -103.9(2) . . . . ? N1 Tb1 C37 O10 -42.7(2) . . . . ? O8 Tb1 C37 O10 127.7(2) . . . . ? C28 Tb1 C37 O10 -138.4(4) . . . . ? Tb2 Tb1 C37 O10 111.16(19) . . . . ? O1 Tb1 C37 C38 -118(3) . . . . ? O5 Tb1 C37 C38 165(3) . . . . ? O3 Tb1 C37 C38 94(3) . . . . ? O10 Tb1 C37 C38 61(3) . . . . ? O7 Tb1 C37 C38 -34(4) . . . . ? O9 Tb1 C37 C38 -122(4) . . . . ? N2 Tb1 C37 C38 -43(3) . . . . ? N1 Tb1 C37 C38 18(3) . . . . ? O8 Tb1 C37 C38 -172(3) . . . . ? C28 Tb1 C37 C38 -78(4) . . . . ? Tb2 Tb1 C37 C38 172(3) . . . . ? O9 C37 C38 C43 177.3(3) . . . . ? O10 C37 C38 C43 -3.7(5) . . . . ? Tb1 C37 C38 C43 -62(4) . . . . ? O9 C37 C38 C39 -2.6(5) . . . . ? O10 C37 C38 C39 176.5(3) . . . . ? Tb1 C37 C38 C39 118(3) . . . . ? C43 C38 C39 C40 2.4(5) . . . . ? C37 C38 C39 C40 -177.8(3) . . . . ? C38 C39 C40 C41 0.8(6) . . . . ? C39 C40 C41 C42 -3.9(6) . . . . ? C39 C40 C41 C44 171.4(3) . . . . ? C40 C41 C42 C43 4.0(6) . . . . ? C44 C41 C42 C43 -171.3(4) . . . . ? C41 C42 C43 C38 -1.0(6) . . . . ? C39 C38 C43 C42 -2.2(6) . . . . ? C37 C38 C43 C42 177.9(4) . . . . ? C42 C41 C44 C45 81.7(5) . . . . ? C40 C41 C44 C45 -93.5(5) . . . . ? Tb2 O11 C46 O12 1.7(3) . . . . ? Tb2 O11 C46 C47 -179.5(3) . . . . ? Tb2 O12 C46 O11 -1.7(3) . . . . ? Tb2 O12 C46 C47 179.5(3) . . . . ? O2 Tb2 C46 O11 146.06(19) . . . . ? O8 Tb2 C46 O11 76.4(2) . . . . ? O4 Tb2 C46 O11 -0.3(2) . . . . ? O12 Tb2 C46 O11 178.3(3) . . . . ? O6 Tb2 C46 O11 -86.3(3) . . . . ? N3 Tb2 C46 O11 -77.9(2) . . . . ? N4 Tb2 C46 O11 -139.1(2) . . . . ? O5 Tb2 C46 O11 51.6(3) . . . . ? C19 Tb2 C46 O11 -39.5(5) . . . . ? Tb1 Tb2 C46 O11 68.9(2) . . . . ? O2 Tb2 C46 O12 -32.3(2) . . . . ? O8 Tb2 C46 O12 -101.99(19) . . . . ? O4 Tb2 C46 O12 -178.69(19) . . . . ? O6 Tb2 C46 O12 95.3(2) . . . . ? O11 Tb2 C46 O12 -178.3(3) . . . . ? N3 Tb2 C46 O12 103.7(2) . . . . ? N4 Tb2 C46 O12 42.6(2) . . . . ? O5 Tb2 C46 O12 -126.7(2) . . . . ? C19 Tb2 C46 O12 142.2(4) . . . . ? Tb1 Tb2 C46 O12 -109.49(18) . . . . ? O2 Tb2 C46 C47 -79(25) . . . . ? O8 Tb2 C46 C47 -148(25) . . . . ? O4 Tb2 C46 C47 135(25) . . . . ? O12 Tb2 C46 C47 -46(25) . . . . ? O6 Tb2 C46 C47 49(25) . . . . ? O11 Tb2 C46 C47 135(25) . . . . ? N3 Tb2 C46 C47 57(25) . . . . ? N4 Tb2 C46 C47 -4(25) . . . . ? O5 Tb2 C46 C47 -173(100) . . . . ? C19 Tb2 C46 C47 96(25) . . . . ? Tb1 Tb2 C46 C47 -156(25) . . . . ? O11 C46 C47 C48 11.0(5) . . . . ? O12 C46 C47 C48 -170.1(3) . . . . ? Tb2 C46 C47 C48 -124(25) . . . . ? O11 C46 C47 C52 -168.6(3) . . . . ? O12 C46 C47 C52 10.2(5) . . . . ? Tb2 C46 C47 C52 56(25) . . . . ? C52 C47 C48 C49 -2.8(6) . . . . ? C46 C47 C48 C49 177.5(3) . . . . ? C47 C48 C49 C50 0.9(6) . . . . ? C48 C49 C50 C51 2.8(6) . . . . ? C48 C49 C50 C53 -174.1(4) . . . . ? C49 C50 C51 C52 -4.6(6) . . . . ? C53 C50 C51 C52 172.3(4) . . . . ? C50 C51 C52 C47 2.7(6) . . . . ? C48 C47 C52 C51 1.0(6) . . . . ? C46 C47 C52 C51 -179.4(4) . . . . ? C49 C50 C53 C54 84.4(5) . . . . ? C51 C50 C53 C54 -92.4(5) . . . . ? C66 N1 C55 C56 0.0(5) . . . . ? Tb1 N1 C55 C56 174.3(3) . . . . ? N1 C55 C56 C57 -1.4(6) . . . . ? C55 C56 C57 C58 0.6(5) . . . . ? C56 C57 C58 C66 1.3(5) . . . . ? C56 C57 C58 C59 178.2(4) . . . . ? C57 C58 C59 C60 -175.7(4) . . . . ? C66 C58 C59 C60 1.1(6) . . . . ? C58 C59 C60 C61 -0.3(6) . . . . ? C59 C60 C61 C62 178.6(4) . . . . ? C59 C60 C61 C65 -1.1(6) . . . . ? C65 C61 C62 C63 -0.3(5) . . . . ? C60 C61 C62 C63 180.0(4) . . . . ? C61 C62 C63 C64 -0.2(5) . . . . ? C65 N2 C64 C63 1.0(5) . . . . ? Tb1 N2 C64 C63 -173.8(3) . . . . ? C62 C63 C64 N2 -0.2(6) . . . . ? C64 N2 C65 C61 -1.5(5) . . . . ? Tb1 N2 C65 C61 173.3(2) . . . . ? C64 N2 C65 C66 177.8(3) . . . . ? Tb1 N2 C65 C66 -7.4(4) . . . . ? C62 C61 C65 N2 1.1(5) . . . . ? C60 C61 C65 N2 -179.1(3) . . . . ? C62 C61 C65 C66 -178.2(3) . . . . ? C60 C61 C65 C66 1.6(5) . . . . ? C55 N1 C66 C58 2.1(5) . . . . ? Tb1 N1 C66 C58 -172.5(2) . . . . ? C55 N1 C66 C65 -177.0(3) . . . . ? Tb1 N1 C66 C65 8.4(4) . . . . ? C57 C58 C66 N1 -2.8(5) . . . . ? C59 C58 C66 N1 -179.8(3) . . . . ? C57 C58 C66 C65 176.3(3) . . . . ? C59 C58 C66 C65 -0.6(5) . . . . ? N2 C65 C66 N1 -0.9(5) . . . . ? C61 C65 C66 N1 178.5(3) . . . . ? N2 C65 C66 C58 180.0(3) . . . . ? C61 C65 C66 C58 -0.7(5) . . . . ? C78 N3 C67 C68 -0.1(5) . . . . ? Tb2 N3 C67 C68 173.2(3) . . . . ? N3 C67 C68 C69 -0.2(6) . . . . ? C67 C68 C69 C70 0.5(6) . . . . ? C68 C69 C70 C78 -0.4(5) . . . . ? C68 C69 C70 C71 -179.7(4) . . . . ? C69 C70 C71 C72 -178.3(4) . . . . ? C78 C70 C71 C72 2.4(6) . . . . ? C70 C71 C72 C73 0.0(6) . . . . ? C71 C72 C73 C74 176.2(4) . . . . ? C71 C72 C73 C77 -2.1(6) . . . . ? C77 C73 C74 C75 -0.2(5) . . . . ? C72 C73 C74 C75 -178.5(4) . . . . ? C73 C74 C75 C76 -1.8(5) . . . . ? C77 N4 C76 C75 0.3(5) . . . . ? Tb2 N4 C76 C75 -175.1(3) . . . . ? C74 C75 C76 N4 1.9(6) . . . . ? C76 N4 C77 C73 -2.6(5) . . . . ? Tb2 N4 C77 C73 173.0(3) . . . . ? C76 N4 C77 C78 176.7(3) . . . . ? Tb2 N4 C77 C78 -7.7(4) . . . . ? C74 C73 C77 N4 2.5(5) . . . . ? C72 C73 C77 N4 -179.1(3) . . . . ? C74 C73 C77 C78 -176.7(3) . . . . ? C72 C73 C77 C78 1.6(5) . . . . ? C67 N3 C78 C70 0.1(5) . . . . ? Tb2 N3 C78 C70 -173.2(2) . . . . ? C67 N3 C78 C77 -177.7(3) . . . . ? Tb2 N3 C78 C77 9.0(4) . . . . ? C69 C70 C78 N3 0.1(5) . . . . ? C71 C70 C78 N3 179.5(3) . . . . ? C69 C70 C78 C77 177.9(3) . . . . ? C71 C70 C78 C77 -2.7(5) . . . . ? N4 C77 C78 N3 -0.6(5) . . . . ? C73 C77 C78 N3 178.6(3) . . . . ? N4 C77 C78 C70 -178.5(3) . . . . ? C73 C77 C78 C70 0.8(5) . . . . ? Tb1 O7 C28 O8 -10.9(4) . . . . ? Tb1 O7 C28 C29 168.7(3) . . . . ? Tb2 O8 C28 O7 140.2(8) . . . . ? Tb1 O8 C28 O7 9.3(3) . . . . ? Tb2 O8 C28 C29 -39.3(12) . . . . ? Tb1 O8 C28 C29 -170.2(3) . . . . ? Tb2 O8 C28 Tb1 130.9(10) . . . . ? O1 Tb1 C28 O7 108.0(2) . . . . ? O5 Tb1 C28 O7 -179.7(2) . . . . ? O3 Tb1 C28 O7 -107.3(2) . . . . ? O10 Tb1 C28 O7 -46.3(4) . . . . ? O9 Tb1 C28 O7 95.9(2) . . . . ? N2 Tb1 C28 O7 31.8(2) . . . . ? N1 Tb1 C28 O7 -31.3(2) . . . . ? O8 Tb1 C28 O7 -170.1(3) . . . . ? C37 Tb1 C28 O7 64.9(5) . . . . ? Tb2 Tb1 C28 O7 -176.5(2) . . . . ? O1 Tb1 C28 O8 -81.92(19) . . . . ? O5 Tb1 C28 O8 -9.6(2) . . . . ? O3 Tb1 C28 O8 62.74(19) . . . . ? O10 Tb1 C28 O8 123.7(3) . . . . ? O7 Tb1 C28 O8 170.1(3) . . . . ? O9 Tb1 C28 O8 -94.1(2) . . . . ? N2 Tb1 C28 O8 -158.13(19) . . . . ? N1 Tb1 C28 O8 138.73(19) . . . . ? C37 Tb1 C28 O8 -125.1(4) . . . . ? Tb2 Tb1 C28 O8 -6.50(15) . . . . ? O1 Tb1 C28 C29 55.4(11) . . . . ? O5 Tb1 C28 C29 127.7(11) . . . . ? O3 Tb1 C28 C29 -159.9(11) . . . . ? O10 Tb1 C28 C29 -99.0(11) . . . . ? O7 Tb1 C28 C29 -52.6(10) . . . . ? O9 Tb1 C28 C29 43.2(12) . . . . ? N2 Tb1 C28 C29 -20.8(11) . . . . ? N1 Tb1 C28 C29 -84.0(11) . . . . ? O8 Tb1 C28 C29 137.3(12) . . . . ? C37 Tb1 C28 C29 12.3(13) . . . . ? Tb2 Tb1 C28 C29 130.8(11) . . . . ? O7 C28 C29 C34 18.6(5) . . . . ? O8 C28 C29 C34 -161.9(4) . . . . ? Tb1 C28 C29 C34 65.1(12) . . . . ? O7 C28 C29 C30 -156.7(5) . . . . ? O8 C28 C29 C30 22.8(6) . . . . ? Tb1 C28 C29 C30 -110.2(11) . . . . ? C34 C29 C30 C31 1.9(9) . . . . ? C28 C29 C30 C31 177.3(5) . . . . ? C29 C30 C31 C32 0.0(9) . . . . ? C30 C31 C32 C33 -0.7(7) . . . . ? C30 C31 C32 C35 179.3(5) . . . . ? C31 C32 C33 C34 -0.4(7) . . . . ? C35 C32 C33 C34 179.6(4) . . . . ? C32 C33 C34 C29 2.3(7) . . . . ? C30 C29 C34 C33 -3.1(7) . . . . ? C28 C29 C34 C33 -178.5(4) . . . . ? C31 C32 C35 C36 -92.7(6) . . . . ? C33 C32 C35 C36 87.4(6) . . . . ? C30' C31' C32' C33' -1(5) . . . . ? C30' C31' C32' C35' 173(4) . . . . ? C31' C32' C33' C34' -2(5) . . . . ? C35' C32' C33' C34' -175(3) . . . . ? C31' C32' C35' C36' 84(3) . . . . ? C33' C32' C35' C36' -103(3) . . . . ? _diffrn_measured_fraction_theta_max 0.961 _diffrn_reflns_theta_full 27.30 _diffrn_measured_fraction_theta_full 0.961 _refine_diff_density_max 1.113 _refine_diff_density_min -0.880 _refine_diff_density_rms 0.110 # Attachment '- BO160-complex 1.cif' data_bo160 _database_code_depnum_ccdc_archive 'CCDC 728153' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C78 H70 N4 Nd2 O12' _chemical_formula_weight 1543.86 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' Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.8233(17) _cell_length_b 12.664(2) _cell_length_c 13.627(2) _cell_angle_alpha 77.966(8) _cell_angle_beta 79.457(8) _cell_angle_gamma 71.233(6) _cell_volume 1716.1(5) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 6107 _cell_measurement_theta_min 3.08 _cell_measurement_theta_max 27.54 _exptl_crystal_description Block _exptl_crystal_colour purple _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.27 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.494 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 782 _exptl_absorpt_coefficient_mu 1.562 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6805 _exptl_absorpt_correction_T_max 0.6805 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type Saturn724+ _diffrn_measurement_method Multi-scan _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 14111 _diffrn_reflns_av_R_equivalents 0.0322 _diffrn_reflns_av_sigmaI/netI 0.0648 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.08 _diffrn_reflns_theta_max 27.54 _reflns_number_total 7583 _reflns_number_gt 6863 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens 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^)+(0.0339P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7583 _refine_ls_number_parameters 436 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0405 _refine_ls_R_factor_gt 0.0359 _refine_ls_wR_factor_ref 0.0750 _refine_ls_wR_factor_gt 0.0725 _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_restrained_S_all 1.005 _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 Nd1 Nd 0.410452(16) 0.407691(13) 0.451132(11) 0.01181(6) Uani 1 1 d . . . O1 O 0.2540(2) 0.55141(17) 0.54118(15) 0.0158(5) Uani 1 1 d . . . O2 O 0.3531(2) 0.66867(17) 0.57252(15) 0.0146(5) Uani 1 1 d . . . O3 O 0.2570(2) 0.46641(18) 0.32340(15) 0.0168(5) Uani 1 1 d . . . O4 O 0.4673(2) 0.40754(18) 0.26526(15) 0.0158(5) Uani 1 1 d . . . O5 O 0.4459(2) 0.28014(17) 0.61522(15) 0.0161(5) Uani 1 1 d . . . O6 O 0.5243(2) 0.42247(17) 0.60781(14) 0.0138(4) Uani 1 1 d . . . N1 N 0.4323(3) 0.2080(2) 0.40736(18) 0.0153(6) Uani 1 1 d . . . N2 N 0.2155(3) 0.3153(2) 0.52240(18) 0.0147(6) Uani 1 1 d . . . C1 C 0.2542(3) 0.6357(2) 0.5774(2) 0.0134(6) Uani 1 1 d . . . C2 C 0.1282(3) 0.6988(2) 0.6328(2) 0.0131(6) Uani 1 1 d . . . C3 C 0.0144(3) 0.6667(3) 0.6462(2) 0.0167(7) Uani 1 1 d . . . H3 H 0.0137 0.6067 0.6146 0.020 Uiso 1 1 calc R . . C4 C -0.0976(3) 0.7198(3) 0.7044(2) 0.0184(7) Uani 1 1 d . . . H4 H -0.1733 0.6947 0.7136 0.022 Uiso 1 1 calc R . . C5 C -0.1015(3) 0.8091(3) 0.7496(2) 0.0181(7) Uani 1 1 d . . . C6 C 0.0113(3) 0.8439(3) 0.7337(2) 0.0221(7) Uani 1 1 d . . . H6 H 0.0104 0.9063 0.7626 0.027 Uiso 1 1 calc R . . C7 C 0.1238(3) 0.7897(3) 0.6769(2) 0.0185(7) Uani 1 1 d . . . H7 H 0.1996 0.8147 0.6678 0.022 Uiso 1 1 calc R . . C8 C -0.2211(3) 0.8626(3) 0.8175(3) 0.0284(8) Uani 1 1 d . . . H8A H -0.3003 0.8565 0.7954 0.034 Uiso 1 1 calc R . . H8B H -0.2299 0.9439 0.8120 0.034 Uiso 1 1 calc R . . C9 C -0.2125(4) 0.8060(3) 0.9277(3) 0.0368(10) Uani 1 1 d . . . H9A H -0.2011 0.7251 0.9330 0.044 Uiso 1 1 calc R . . H9B H -0.2935 0.8403 0.9696 0.044 Uiso 1 1 calc R . . H9C H -0.1372 0.8161 0.9511 0.044 Uiso 1 1 calc R . . C10 C 0.3484(3) 0.4418(3) 0.2506(2) 0.0146(6) Uani 1 1 d . . . C11 C 0.3126(3) 0.4561(3) 0.1474(2) 0.0161(7) Uani 1 1 d . . . C12 C 0.1849(3) 0.5120(3) 0.1256(2) 0.0222(7) Uani 1 1 d . . . H12 H 0.1172 0.5372 0.1780 0.027 Uiso 1 1 calc R . . C13 C 0.1567(4) 0.5311(3) 0.0268(2) 0.0243(8) Uani 1 1 d . . . H13 H 0.0697 0.5706 0.0121 0.029 Uiso 1 1 calc R . . C14 C 0.2523(4) 0.4939(3) -0.0500(2) 0.0236(8) Uani 1 1 d . . . C15 C 0.3789(3) 0.4340(3) -0.0271(2) 0.0240(8) Uani 1 1 d . . . H15 H 0.4451 0.4052 -0.0791 0.029 Uiso 1 1 calc R . . C16 C 0.4090(3) 0.4160(3) 0.0701(2) 0.0196(7) Uani 1 1 d . . . H16 H 0.4962 0.3761 0.0845 0.024 Uiso 1 1 calc R . . C17 C 0.2220(4) 0.5148(3) -0.1573(2) 0.0326(9) Uani 1 1 d . . . H17A H 0.2968 0.5323 -0.2041 0.039 Uiso 1 1 calc R . . H17B H 0.1435 0.5813 -0.1662 0.039 Uiso 1 1 calc R . . C18 C 0.1967(4) 0.4137(3) -0.1843(3) 0.0307(9) Uani 1 1 d . . . H18A H 0.2734 0.3473 -0.1742 0.037 Uiso 1 1 calc R . . H18B H 0.1810 0.4298 -0.2552 0.037 Uiso 1 1 calc R . . H18C H 0.1193 0.3989 -0.1409 0.037 Uiso 1 1 calc R . . C19 C 0.5101(3) 0.3276(3) 0.6505(2) 0.0139(6) Uani 1 1 d . . . C20 C 0.5727(3) 0.2680(2) 0.7440(2) 0.0153(7) Uani 1 1 d . . . C21 C 0.6820(3) 0.2898(3) 0.7637(3) 0.0254(8) Uani 1 1 d . . . H21 H 0.7170 0.3439 0.7180 0.031 Uiso 1 1 calc R . . C22 C 0.7408(4) 0.2343(3) 0.8487(3) 0.0408(11) Uani 1 1 d . . . H22 H 0.8167 0.2497 0.8605 0.049 Uiso 1 1 calc R . . C23 C 0.6914(5) 0.1560(3) 0.9177(3) 0.0399(11) Uani 1 1 d . . . C24 C 0.5813(4) 0.1348(3) 0.8981(2) 0.0290(9) Uani 1 1 d . . . H24 H 0.5449 0.0823 0.9448 0.035 Uiso 1 1 calc R . . C25 C 0.5237(3) 0.1887(3) 0.8117(2) 0.0196(7) Uani 1 1 d . . . H25 H 0.4499 0.1713 0.7985 0.024 Uiso 1 1 calc R . . C26 C 0.7579(6) 0.0947(4) 1.0113(4) 0.077(2) Uani 1 1 d . . . H26A H 0.7190 0.0332 1.0443 0.093 Uiso 1 1 calc R . . H26B H 0.8523 0.0594 0.9900 0.093 Uiso 1 1 calc R . . C27 C 0.7470(6) 0.1640(4) 1.0831(4) 0.0778(19) Uani 1 1 d . . . H27A H 0.7851 0.2254 1.0514 0.093 Uiso 1 1 calc R . . H27B H 0.7944 0.1189 1.1399 0.093 Uiso 1 1 calc R . . H27C H 0.6541 0.1960 1.1079 0.093 Uiso 1 1 calc R . . C28 C 0.5358(3) 0.1581(3) 0.3463(2) 0.0179(7) Uani 1 1 d . . . H28 H 0.5975 0.1978 0.3152 0.022 Uiso 1 1 calc R . . C29 C 0.5572(3) 0.0488(3) 0.3260(2) 0.0222(8) Uani 1 1 d . . . H29 H 0.6327 0.0154 0.2825 0.027 Uiso 1 1 calc R . . C30 C 0.4687(3) -0.0089(3) 0.3693(2) 0.0210(7) Uani 1 1 d . . . H30 H 0.4835 -0.0836 0.3574 0.025 Uiso 1 1 calc R . . C31 C 0.3564(3) 0.0422(3) 0.4310(2) 0.0186(7) Uani 1 1 d . . . C32 C 0.2568(4) -0.0103(3) 0.4753(3) 0.0236(8) Uani 1 1 d . . . H32 H 0.2669 -0.0844 0.4644 0.028 Uiso 1 1 calc R . . C33 C 0.1489(4) 0.0430(3) 0.5321(3) 0.0236(8) Uani 1 1 d . . . H33 H 0.0835 0.0063 0.5602 0.028 Uiso 1 1 calc R . . C34 C 0.1305(3) 0.1546(3) 0.5513(2) 0.0183(7) Uani 1 1 d . . . C35 C 0.0175(3) 0.2144(3) 0.6072(2) 0.0230(8) Uani 1 1 d . . . H35 H -0.0501 0.1806 0.6366 0.028 Uiso 1 1 calc R . . C36 C 0.0051(3) 0.3218(3) 0.6191(2) 0.0219(7) Uani 1 1 d . . . H36 H -0.0709 0.3639 0.6569 0.026 Uiso 1 1 calc R . . C37 C 0.1065(3) 0.3684(3) 0.5748(2) 0.0181(7) Uani 1 1 d . . . H37 H 0.0963 0.4436 0.5829 0.022 Uiso 1 1 calc R . . C38 C 0.2275(3) 0.2084(3) 0.5098(2) 0.0145(6) Uani 1 1 d . . . C39 C 0.3423(3) 0.1518(3) 0.4484(2) 0.0148(6) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Nd1 0.01439(10) 0.01221(9) 0.00955(9) -0.00458(6) -0.00093(6) -0.00342(7) O1 0.0165(12) 0.0157(11) 0.0153(11) -0.0089(9) 0.0004(9) -0.0021(9) O2 0.0117(11) 0.0165(11) 0.0159(11) -0.0065(9) 0.0003(9) -0.0031(9) O3 0.0160(12) 0.0226(12) 0.0121(11) -0.0069(9) 0.0000(9) -0.0044(10) O4 0.0148(12) 0.0212(12) 0.0119(11) -0.0061(9) -0.0014(9) -0.0041(9) O5 0.0218(12) 0.0143(11) 0.0157(11) -0.0035(9) -0.0049(9) -0.0078(10) O6 0.0190(12) 0.0118(10) 0.0110(10) -0.0032(8) -0.0011(9) -0.0048(9) N1 0.0199(15) 0.0137(13) 0.0123(13) -0.0018(10) -0.0050(11) -0.0036(11) N2 0.0195(14) 0.0160(13) 0.0094(12) -0.0032(10) -0.0056(11) -0.0036(11) C1 0.0157(16) 0.0130(15) 0.0096(14) -0.0006(11) -0.0036(12) -0.0014(13) C2 0.0138(16) 0.0124(15) 0.0110(15) -0.0027(11) -0.0003(12) -0.0011(12) C3 0.0173(17) 0.0160(16) 0.0161(16) -0.0055(12) -0.0024(13) -0.0021(13) C4 0.0164(17) 0.0210(17) 0.0183(16) -0.0021(13) -0.0026(13) -0.0066(14) C5 0.0176(17) 0.0188(16) 0.0136(16) -0.0024(12) -0.0002(13) -0.0005(13) C6 0.0236(19) 0.0179(17) 0.0258(18) -0.0131(14) 0.0036(14) -0.0050(14) C7 0.0172(17) 0.0192(17) 0.0193(17) -0.0067(13) 0.0022(13) -0.0055(14) C8 0.0222(19) 0.032(2) 0.0265(19) -0.0146(16) 0.0046(15) -0.0004(16) C9 0.036(2) 0.039(2) 0.028(2) -0.0130(17) 0.0108(17) -0.0051(19) C10 0.0210(17) 0.0150(15) 0.0090(15) -0.0013(12) -0.0005(12) -0.0080(13) C11 0.0207(17) 0.0182(16) 0.0126(15) -0.0049(12) -0.0014(13) -0.0088(14) C12 0.0242(19) 0.0278(19) 0.0158(17) -0.0073(14) -0.0030(14) -0.0067(15) C13 0.029(2) 0.0286(19) 0.0170(17) -0.0027(14) -0.0101(15) -0.0069(16) C14 0.040(2) 0.0240(18) 0.0115(16) 0.0021(13) -0.0087(15) -0.0154(17) C15 0.033(2) 0.031(2) 0.0121(16) -0.0086(14) 0.0024(14) -0.0144(17) C16 0.0218(18) 0.0239(18) 0.0133(16) -0.0047(13) -0.0005(13) -0.0069(14) C17 0.045(2) 0.045(2) 0.0144(17) -0.0019(16) -0.0100(17) -0.021(2) C18 0.024(2) 0.048(2) 0.0206(18) -0.0186(17) -0.0060(15) -0.0004(17) C19 0.0183(16) 0.0140(15) 0.0077(14) -0.0031(11) 0.0038(12) -0.0044(13) C20 0.0221(17) 0.0131(15) 0.0110(15) -0.0050(12) -0.0027(13) -0.0034(13) C21 0.029(2) 0.0173(17) 0.031(2) 0.0022(14) -0.0150(16) -0.0068(15) C22 0.052(3) 0.028(2) 0.053(3) 0.0031(19) -0.039(2) -0.014(2) C23 0.067(3) 0.024(2) 0.033(2) 0.0019(17) -0.031(2) -0.010(2) C24 0.050(3) 0.0184(18) 0.0157(17) -0.0002(14) -0.0073(17) -0.0060(17) C25 0.0266(19) 0.0157(16) 0.0148(16) -0.0053(12) -0.0009(14) -0.0031(14) C26 0.146(6) 0.047(3) 0.055(3) 0.007(3) -0.069(4) -0.029(3) C27 0.127(6) 0.068(4) 0.037(3) 0.002(3) -0.034(3) -0.021(4) C28 0.0167(17) 0.0212(17) 0.0162(16) -0.0079(13) -0.0042(13) -0.0017(14) C29 0.0232(19) 0.0198(17) 0.0212(18) -0.0103(14) -0.0065(14) 0.0032(14) C30 0.030(2) 0.0121(15) 0.0210(17) -0.0066(13) -0.0106(15) -0.0004(14) C31 0.0238(18) 0.0144(16) 0.0181(17) -0.0020(12) -0.0093(14) -0.0029(14) C32 0.035(2) 0.0140(16) 0.0283(19) -0.0040(14) -0.0138(16) -0.0095(15) C33 0.029(2) 0.0198(17) 0.0270(19) 0.0013(14) -0.0101(15) -0.0126(16) C34 0.0197(18) 0.0198(17) 0.0175(16) -0.0005(13) -0.0059(13) -0.0081(14) C35 0.0197(18) 0.0280(19) 0.0239(18) 0.0000(14) -0.0019(14) -0.0139(15) C36 0.0177(17) 0.0263(18) 0.0222(18) -0.0067(14) -0.0002(14) -0.0065(15) C37 0.0201(17) 0.0188(16) 0.0163(16) -0.0045(13) -0.0035(13) -0.0051(14) C38 0.0175(17) 0.0153(15) 0.0126(15) -0.0022(12) -0.0059(13) -0.0055(13) C39 0.0194(17) 0.0144(15) 0.0127(15) -0.0020(12) -0.0090(13) -0.0041(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Nd1 O6 2.412(2) 2_666 ? Nd1 O2 2.413(2) 2_666 ? Nd1 O1 2.424(2) . ? Nd1 O3 2.462(2) . ? Nd1 O5 2.483(2) . ? Nd1 O4 2.495(2) . ? Nd1 N1 2.646(3) . ? Nd1 N2 2.670(3) . ? Nd1 O6 2.7185(19) . ? Nd1 C10 2.846(3) . ? Nd1 C19 2.965(3) . ? Nd1 Nd1 4.0196(5) 2_666 ? O1 C1 1.267(3) . ? O2 C1 1.255(4) . ? O2 Nd1 2.413(2) 2_666 ? O3 C10 1.277(4) . ? O4 C10 1.259(4) . ? O5 C19 1.259(4) . ? O6 C19 1.266(3) . ? O6 Nd1 2.412(2) 2_666 ? N1 C28 1.330(4) . ? N1 C39 1.360(4) . ? N2 C37 1.317(4) . ? N2 C38 1.361(4) . ? C1 C2 1.497(4) . ? C2 C3 1.387(4) . ? C2 C7 1.391(4) . ? C3 C4 1.377(4) . ? C3 H3 0.9500 . ? C4 C5 1.382(4) . ? C4 H4 0.9500 . ? C5 C6 1.393(5) . ? C5 C8 1.500(4) . ? C6 C7 1.375(4) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 C9 1.528(5) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.486(4) . ? C11 C12 1.390(4) . ? C11 C16 1.391(4) . ? C12 C13 1.390(4) . ? C12 H12 0.9500 . ? C13 C14 1.372(5) . ? C13 H13 0.9500 . ? C14 C15 1.392(5) . ? C14 C17 1.507(4) . ? C15 C16 1.379(4) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 C18 1.519(5) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.495(4) . ? C20 C21 1.382(4) . ? C20 C25 1.385(4) . ? C21 C22 1.372(5) . ? C21 H21 0.9500 . ? C22 C23 1.385(6) . ? C22 H22 0.9500 . ? C23 C24 1.385(5) . ? C23 C26 1.520(5) . ? C24 C25 1.378(4) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C27 1.411(6) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C29 1.405(4) . ? C28 H28 0.9500 . ? C29 C30 1.365(5) . ? C29 H29 0.9500 . ? C30 C31 1.397(5) . ? C30 H30 0.9500 . ? C31 C39 1.412(4) . ? C31 C32 1.423(5) . ? C32 C33 1.341(5) . ? C32 H32 0.9500 . ? C33 C34 1.435(4) . ? C33 H33 0.9500 . ? C34 C35 1.398(5) . ? C34 C38 1.403(4) . ? C35 C36 1.364(5) . ? C35 H35 0.9500 . ? C36 C37 1.394(4) . ? C36 H36 0.9500 . ? C37 H37 0.9500 . ? C38 C39 1.433(4) . ? 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 O6 Nd1 O2 78.74(7) 2_666 2_666 ? O6 Nd1 O1 73.83(7) 2_666 . ? O2 Nd1 O1 135.32(7) 2_666 . ? O6 Nd1 O3 90.39(7) 2_666 . ? O2 Nd1 O3 128.45(7) 2_666 . ? O1 Nd1 O3 86.66(7) . . ? O6 Nd1 O5 126.89(6) 2_666 . ? O2 Nd1 O5 79.85(7) 2_666 . ? O1 Nd1 O5 89.17(7) . . ? O3 Nd1 O5 139.42(7) . . ? O6 Nd1 O4 77.16(7) 2_666 . ? O2 Nd1 O4 75.69(7) 2_666 . ? O1 Nd1 O4 129.31(7) . . ? O3 Nd1 O4 52.79(7) . . ? O5 Nd1 O4 141.06(7) . . ? O6 Nd1 N1 143.95(7) 2_666 . ? O2 Nd1 N1 80.23(7) 2_666 . ? O1 Nd1 N1 139.21(8) . . ? O3 Nd1 N1 80.25(7) . . ? O5 Nd1 N1 76.94(7) . . ? O4 Nd1 N1 69.43(7) . . ? O6 Nd1 N2 147.72(7) 2_666 . ? O2 Nd1 N2 133.38(7) 2_666 . ? O1 Nd1 N2 78.13(7) . . ? O3 Nd1 N2 72.15(7) . . ? O5 Nd1 N2 67.50(7) . . ? O4 Nd1 N2 110.03(7) . . ? N1 Nd1 N2 61.09(8) . . ? O6 Nd1 O6 77.01(7) 2_666 . ? O2 Nd1 O6 67.22(6) 2_666 . ? O1 Nd1 O6 72.63(6) . . ? O3 Nd1 O6 158.00(7) . . ? O5 Nd1 O6 49.88(6) . . ? O4 Nd1 O6 138.04(7) . . ? N1 Nd1 O6 120.36(7) . . ? N2 Nd1 O6 109.52(7) . . ? O6 Nd1 C10 83.88(7) 2_666 . ? O2 Nd1 C10 101.85(8) 2_666 . ? O1 Nd1 C10 109.37(8) . . ? O3 Nd1 C10 26.60(8) . . ? O5 Nd1 C10 148.25(8) . . ? O4 Nd1 C10 26.22(8) . . ? N1 Nd1 C10 72.22(8) . . ? N2 Nd1 C10 90.70(8) . . ? O6 Nd1 C10 159.44(8) . . ? O6 Nd1 C19 102.16(8) 2_666 . ? O2 Nd1 C19 70.21(8) 2_666 . ? O1 Nd1 C19 81.86(7) . . ? O3 Nd1 C19 159.82(8) . . ? O5 Nd1 C19 24.76(7) . . ? O4 Nd1 C19 145.22(8) . . ? N1 Nd1 C19 97.77(8) . . ? N2 Nd1 C19 89.22(8) . . ? O6 Nd1 C19 25.25(7) . . ? C10 Nd1 C19 168.49(8) . . ? O6 Nd1 Nd1 41.23(5) 2_666 2_666 ? O2 Nd1 Nd1 67.73(5) 2_666 2_666 ? O1 Nd1 Nd1 68.34(5) . 2_666 ? O3 Nd1 Nd1 129.14(5) . 2_666 ? O5 Nd1 Nd1 85.67(5) . 2_666 ? O4 Nd1 Nd1 111.69(5) . 2_666 ? N1 Nd1 Nd1 145.79(5) . 2_666 ? N2 Nd1 Nd1 137.17(5) . 2_666 ? O6 Nd1 Nd1 35.79(4) . 2_666 ? C10 Nd1 Nd1 124.70(6) . 2_666 ? C19 Nd1 Nd1 60.97(6) . 2_666 ? C1 O1 Nd1 137.77(19) . . ? C1 O2 Nd1 138.24(19) . 2_666 ? C10 O3 Nd1 93.71(18) . . ? C10 O4 Nd1 92.65(17) . . ? C19 O5 Nd1 99.60(17) . . ? C19 O6 Nd1 167.5(2) . 2_666 ? C19 O6 Nd1 88.35(17) . . ? Nd1 O6 Nd1 102.99(7) 2_666 . ? C28 N1 C39 118.1(3) . . ? C28 N1 Nd1 120.0(2) . . ? C39 N1 Nd1 121.8(2) . . ? C37 N2 C38 117.1(3) . . ? C37 N2 Nd1 121.9(2) . . ? C38 N2 Nd1 121.0(2) . . ? O2 C1 O1 124.8(3) . . ? O2 C1 C2 117.4(3) . . ? O1 C1 C2 117.7(3) . . ? C3 C2 C7 117.6(3) . . ? C3 C2 C1 122.2(3) . . ? C7 C2 C1 120.1(3) . . ? C4 C3 C2 121.4(3) . . ? C4 C3 H3 119.3 . . ? C2 C3 H3 119.3 . . ? C3 C4 C5 121.1(3) . . ? C3 C4 H4 119.5 . . ? C5 C4 H4 119.5 . . ? C4 C5 C6 117.7(3) . . ? C4 C5 C8 120.9(3) . . ? C6 C5 C8 121.3(3) . . ? C7 C6 C5 121.2(3) . . ? C7 C6 H6 119.4 . . ? C5 C6 H6 119.4 . . ? C6 C7 C2 120.9(3) . . ? C6 C7 H7 119.5 . . ? C2 C7 H7 119.5 . . ? C5 C8 C9 111.4(3) . . ? C5 C8 H8A 109.4 . . ? C9 C8 H8A 109.4 . . ? C5 C8 H8B 109.4 . . ? C9 C8 H8B 109.4 . . ? H8A C8 H8B 108.0 . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? O4 C10 O3 120.7(3) . . ? O4 C10 C11 120.2(3) . . ? O3 C10 C11 119.1(3) . . ? O4 C10 Nd1 61.12(15) . . ? O3 C10 Nd1 59.69(15) . . ? C11 C10 Nd1 177.5(2) . . ? C12 C11 C16 119.1(3) . . ? C12 C11 C10 121.2(3) . . ? C16 C11 C10 119.7(3) . . ? C13 C12 C11 119.7(3) . . ? C13 C12 H12 120.1 . . ? C11 C12 H12 120.1 . . ? C14 C13 C12 121.3(3) . . ? C14 C13 H13 119.4 . . ? C12 C13 H13 119.4 . . ? C13 C14 C15 118.8(3) . . ? C13 C14 C17 121.3(3) . . ? C15 C14 C17 119.9(3) . . ? C16 C15 C14 120.7(3) . . ? C16 C15 H15 119.7 . . ? C14 C15 H15 119.7 . . ? C15 C16 C11 120.3(3) . . ? C15 C16 H16 119.8 . . ? C11 C16 H16 119.8 . . ? C14 C17 C18 112.2(3) . . ? C14 C17 H17A 109.2 . . ? C18 C17 H17A 109.2 . . ? C14 C17 H17B 109.2 . . ? C18 C17 H17B 109.2 . . ? H17A C17 H17B 107.9 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? O5 C19 O6 121.6(3) . . ? O5 C19 C20 118.5(3) . . ? O6 C19 C20 119.9(3) . . ? O5 C19 Nd1 55.65(14) . . ? O6 C19 Nd1 66.40(15) . . ? C20 C19 Nd1 169.8(2) . . ? C21 C20 C25 118.6(3) . . ? C21 C20 C19 120.5(3) . . ? C25 C20 C19 120.9(3) . . ? C22 C21 C20 120.7(3) . . ? C22 C21 H21 119.6 . . ? C20 C21 H21 119.6 . . ? C21 C22 C23 121.2(4) . . ? C21 C22 H22 119.4 . . ? C23 C22 H22 119.4 . . ? C24 C23 C22 118.0(3) . . ? C24 C23 C26 121.4(4) . . ? C22 C23 C26 120.6(4) . . ? C25 C24 C23 120.9(3) . . ? C25 C24 H24 119.5 . . ? C23 C24 H24 119.5 . . ? C24 C25 C20 120.5(3) . . ? C24 C25 H25 119.7 . . ? C20 C25 H25 119.7 . . ? C27 C26 C23 114.5(4) . . ? C27 C26 H26A 108.6 . . ? C23 C26 H26A 108.6 . . ? C27 C26 H26B 108.6 . . ? C23 C26 H26B 108.6 . . ? H26A C26 H26B 107.6 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N1 C28 C29 122.4(3) . . ? N1 C28 H28 118.8 . . ? C29 C28 H28 118.8 . . ? C30 C29 C28 119.5(3) . . ? C30 C29 H29 120.3 . . ? C28 C29 H29 120.3 . . ? C29 C30 C31 119.7(3) . . ? C29 C30 H30 120.1 . . ? C31 C30 H30 120.1 . . ? C30 C31 C39 117.4(3) . . ? C30 C31 C32 123.2(3) . . ? C39 C31 C32 119.4(3) . . ? C33 C32 C31 121.2(3) . . ? C33 C32 H32 119.4 . . ? C31 C32 H32 119.4 . . ? C32 C33 C34 121.1(3) . . ? C32 C33 H33 119.4 . . ? C34 C33 H33 119.4 . . ? C35 C34 C38 118.0(3) . . ? C35 C34 C33 122.8(3) . . ? C38 C34 C33 119.2(3) . . ? C36 C35 C34 119.4(3) . . ? C36 C35 H35 120.3 . . ? C34 C35 H35 120.3 . . ? C35 C36 C37 118.5(3) . . ? C35 C36 H36 120.7 . . ? C37 C36 H36 120.7 . . ? N2 C37 C36 124.4(3) . . ? N2 C37 H37 117.8 . . ? C36 C37 H37 117.8 . . ? N2 C38 C34 122.6(3) . . ? N2 C38 C39 117.7(3) . . ? C34 C38 C39 119.7(3) . . ? N1 C39 C31 122.7(3) . . ? N1 C39 C38 117.9(3) . . ? C31 C39 C38 119.4(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O6 Nd1 O1 C1 -34.7(3) 2_666 . . . ? O2 Nd1 O1 C1 19.6(3) 2_666 . . . ? O3 Nd1 O1 C1 -126.1(3) . . . . ? O5 Nd1 O1 C1 94.3(3) . . . . ? O4 Nd1 O1 C1 -92.3(3) . . . . ? N1 Nd1 O1 C1 163.0(2) . . . . ? N2 Nd1 O1 C1 161.4(3) . . . . ? O6 Nd1 O1 C1 46.4(3) . . . . ? C10 Nd1 O1 C1 -112.1(3) . . . . ? C19 Nd1 O1 C1 70.5(3) . . . . ? Nd1 Nd1 O1 C1 8.6(3) 2_666 . . . ? O6 Nd1 O3 C10 75.42(18) 2_666 . . . ? O2 Nd1 O3 C10 -0.5(2) 2_666 . . . ? O1 Nd1 O3 C10 149.19(18) . . . . ? O5 Nd1 O3 C10 -126.01(18) . . . . ? O4 Nd1 O3 C10 1.93(16) . . . . ? N1 Nd1 O3 C10 -69.59(18) . . . . ? N2 Nd1 O3 C10 -132.20(19) . . . . ? O6 Nd1 O3 C10 129.8(2) . . . . ? C19 Nd1 O3 C10 -155.6(2) . . . . ? Nd1 Nd1 O3 C10 90.80(18) 2_666 . . . ? O6 Nd1 O4 C10 -102.43(18) 2_666 . . . ? O2 Nd1 O4 C10 176.11(19) 2_666 . . . ? O1 Nd1 O4 C10 -46.2(2) . . . . ? O3 Nd1 O4 C10 -1.95(17) . . . . ? O5 Nd1 O4 C10 123.34(18) . . . . ? N1 Nd1 O4 C10 91.35(18) . . . . ? N2 Nd1 O4 C10 44.70(19) . . . . ? O6 Nd1 O4 C10 -155.69(16) . . . . ? C19 Nd1 O4 C10 164.66(18) . . . . ? Nd1 Nd1 O4 C10 -125.38(17) 2_666 . . . ? O6 Nd1 O5 C19 -3.2(2) 2_666 . . . ? O2 Nd1 O5 C19 64.33(18) 2_666 . . . ? O1 Nd1 O5 C19 -72.14(18) . . . . ? O3 Nd1 O5 C19 -156.02(17) . . . . ? O4 Nd1 O5 C19 115.93(19) . . . . ? N1 Nd1 O5 C19 146.54(19) . . . . ? N2 Nd1 O5 C19 -149.6(2) . . . . ? O6 Nd1 O5 C19 -4.36(17) . . . . ? C10 Nd1 O5 C19 160.48(19) . . . . ? Nd1 Nd1 O5 C19 -3.80(18) 2_666 . . . ? O6 Nd1 O6 C19 -174.8(2) 2_666 . . . ? O2 Nd1 O6 C19 -91.68(18) 2_666 . . . ? O1 Nd1 O6 C19 108.38(18) . . . . ? O3 Nd1 O6 C19 128.8(2) . . . . ? O5 Nd1 O6 C19 4.28(16) . . . . ? O4 Nd1 O6 C19 -121.45(17) . . . . ? N1 Nd1 O6 C19 -29.02(19) . . . . ? N2 Nd1 O6 C19 38.23(18) . . . . ? C10 Nd1 O6 C19 -152.7(2) . . . . ? Nd1 Nd1 O6 C19 -174.8(2) 2_666 . . . ? O6 Nd1 O6 Nd1 0.0 2_666 . . 2_666 ? O2 Nd1 O6 Nd1 83.08(8) 2_666 . . 2_666 ? O1 Nd1 O6 Nd1 -76.86(8) . . . 2_666 ? O3 Nd1 O6 Nd1 -56.5(2) . . . 2_666 ? O5 Nd1 O6 Nd1 179.04(12) . . . 2_666 ? O4 Nd1 O6 Nd1 53.31(12) . . . 2_666 ? N1 Nd1 O6 Nd1 145.74(8) . . . 2_666 ? N2 Nd1 O6 Nd1 -147.01(8) . . . 2_666 ? C10 Nd1 O6 Nd1 22.1(2) . . . 2_666 ? C19 Nd1 O6 Nd1 174.8(2) . . . 2_666 ? O6 Nd1 N1 C28 24.4(3) 2_666 . . . ? O2 Nd1 N1 C28 -30.6(2) 2_666 . . . ? O1 Nd1 N1 C28 174.63(18) . . . . ? O3 Nd1 N1 C28 101.5(2) . . . . ? O5 Nd1 N1 C28 -112.3(2) . . . . ? O4 Nd1 N1 C28 47.7(2) . . . . ? N2 Nd1 N1 C28 176.4(2) . . . . ? O6 Nd1 N1 C28 -86.8(2) . . . . ? C10 Nd1 N1 C28 75.3(2) . . . . ? C19 Nd1 N1 C28 -98.8(2) . . . . ? Nd1 Nd1 N1 C28 -50.9(2) 2_666 . . . ? O6 Nd1 N1 C39 -157.83(18) 2_666 . . . ? O2 Nd1 N1 C39 147.1(2) 2_666 . . . ? O1 Nd1 N1 C39 -7.6(3) . . . . ? O3 Nd1 N1 C39 -80.8(2) . . . . ? O5 Nd1 N1 C39 65.4(2) . . . . ? O4 Nd1 N1 C39 -134.6(2) . . . . ? N2 Nd1 N1 C39 -5.89(19) . . . . ? O6 Nd1 N1 C39 90.9(2) . . . . ? C10 Nd1 N1 C39 -106.9(2) . . . . ? C19 Nd1 N1 C39 78.9(2) . . . . ? Nd1 Nd1 N1 C39 126.78(19) 2_666 . . . ? O6 Nd1 N2 C37 -28.1(3) 2_666 . . . ? O2 Nd1 N2 C37 145.1(2) 2_666 . . . ? O1 Nd1 N2 C37 1.9(2) . . . . ? O3 Nd1 N2 C37 -88.4(2) . . . . ? O5 Nd1 N2 C37 96.0(2) . . . . ? O4 Nd1 N2 C37 -125.9(2) . . . . ? N1 Nd1 N2 C37 -176.9(2) . . . . ? O6 Nd1 N2 C37 68.4(2) . . . . ? C10 Nd1 N2 C37 -107.8(2) . . . . ? C19 Nd1 N2 C37 83.8(2) . . . . ? Nd1 Nd1 N2 C37 40.5(2) 2_666 . . . ? O6 Nd1 N2 C38 154.93(18) 2_666 . . . ? O2 Nd1 N2 C38 -31.8(2) 2_666 . . . ? O1 Nd1 N2 C38 -175.0(2) . . . . ? O3 Nd1 N2 C38 94.7(2) . . . . ? O5 Nd1 N2 C38 -81.0(2) . . . . ? O4 Nd1 N2 C38 57.2(2) . . . . ? N1 Nd1 N2 C38 6.15(19) . . . . ? O6 Nd1 N2 C38 -108.5(2) . . . . ? C10 Nd1 N2 C38 75.3(2) . . . . ? C19 Nd1 N2 C38 -93.2(2) . . . . ? Nd1 Nd1 N2 C38 -136.41(18) 2_666 . . . ? Nd1 O2 C1 O1 -21.9(5) 2_666 . . . ? Nd1 O2 C1 C2 156.20(19) 2_666 . . . ? Nd1 O1 C1 O2 0.7(5) . . . . ? Nd1 O1 C1 C2 -177.37(17) . . . . ? O2 C1 C2 C3 -177.3(3) . . . . ? O1 C1 C2 C3 0.9(4) . . . . ? O2 C1 C2 C7 -0.3(4) . . . . ? O1 C1 C2 C7 177.9(3) . . . . ? C7 C2 C3 C4 -2.5(4) . . . . ? C1 C2 C3 C4 174.6(3) . . . . ? C2 C3 C4 C5 1.6(5) . . . . ? C3 C4 C5 C6 0.5(5) . . . . ? C3 C4 C5 C8 -176.6(3) . . . . ? C4 C5 C6 C7 -1.5(5) . . . . ? C8 C5 C6 C7 175.6(3) . . . . ? C5 C6 C7 C2 0.6(5) . . . . ? C3 C2 C7 C6 1.4(4) . . . . ? C1 C2 C7 C6 -175.7(3) . . . . ? C4 C5 C8 C9 90.6(4) . . . . ? C6 C5 C8 C9 -86.3(4) . . . . ? Nd1 O4 C10 O3 3.5(3) . . . . ? Nd1 O4 C10 C11 -177.5(3) . . . . ? Nd1 O3 C10 O4 -3.5(3) . . . . ? Nd1 O3 C10 C11 177.5(2) . . . . ? O6 Nd1 C10 O4 73.26(17) 2_666 . . . ? O2 Nd1 C10 O4 -3.85(18) 2_666 . . . ? O1 Nd1 C10 O4 143.71(17) . . . . ? O3 Nd1 C10 O4 176.5(3) . . . . ? O5 Nd1 C10 O4 -93.7(2) . . . . ? N1 Nd1 C10 O4 -79.41(18) . . . . ? N2 Nd1 C10 O4 -138.63(18) . . . . ? O6 Nd1 C10 O4 51.6(3) . . . . ? C19 Nd1 C10 O4 -49.1(5) . . . . ? Nd1 Nd1 C10 O4 67.14(18) 2_666 . . . ? O6 Nd1 C10 O3 -103.27(17) 2_666 . . . ? O2 Nd1 C10 O3 179.62(17) 2_666 . . . ? O1 Nd1 C10 O3 -32.82(19) . . . . ? O5 Nd1 C10 O3 89.8(2) . . . . ? O4 Nd1 C10 O3 -176.5(3) . . . . ? N1 Nd1 C10 O3 104.07(18) . . . . ? N2 Nd1 C10 O3 44.84(18) . . . . ? O6 Nd1 C10 O3 -124.9(2) . . . . ? C19 Nd1 C10 O3 134.3(4) . . . . ? Nd1 Nd1 C10 O3 -109.38(16) 2_666 . . . ? O6 Nd1 C10 C11 -165(5) 2_666 . . . ? O2 Nd1 C10 C11 118(5) 2_666 . . . ? O1 Nd1 C10 C11 -94(5) . . . . ? O3 Nd1 C10 C11 -62(5) . . . . ? O5 Nd1 C10 C11 28(5) . . . . ? O4 Nd1 C10 C11 122(5) . . . . ? N1 Nd1 C10 C11 43(5) . . . . ? N2 Nd1 C10 C11 -17(5) . . . . ? O6 Nd1 C10 C11 174(5) . . . . ? C19 Nd1 C10 C11 73(5) . . . . ? Nd1 Nd1 C10 C11 -171(5) 2_666 . . . ? O4 C10 C11 C12 -168.6(3) . . . . ? O3 C10 C11 C12 10.4(5) . . . . ? Nd1 C10 C11 C12 71(5) . . . . ? O4 C10 C11 C16 9.4(5) . . . . ? O3 C10 C11 C16 -171.6(3) . . . . ? Nd1 C10 C11 C16 -111(5) . . . . ? C16 C11 C12 C13 -2.6(5) . . . . ? C10 C11 C12 C13 175.4(3) . . . . ? C11 C12 C13 C14 1.2(5) . . . . ? C12 C13 C14 C15 1.3(5) . . . . ? C12 C13 C14 C17 -179.8(3) . . . . ? C13 C14 C15 C16 -2.4(5) . . . . ? C17 C14 C15 C16 178.7(3) . . . . ? C14 C15 C16 C11 1.0(5) . . . . ? C12 C11 C16 C15 1.5(5) . . . . ? C10 C11 C16 C15 -176.5(3) . . . . ? C13 C14 C17 C18 -97.3(4) . . . . ? C15 C14 C17 C18 81.6(4) . . . . ? Nd1 O5 C19 O6 8.4(3) . . . . ? Nd1 O5 C19 C20 -170.3(2) . . . . ? Nd1 O6 C19 O5 -163.3(7) 2_666 . . . ? Nd1 O6 C19 O5 -7.6(3) . . . . ? Nd1 O6 C19 C20 15.4(11) 2_666 . . . ? Nd1 O6 C19 C20 171.1(3) . . . . ? Nd1 O6 C19 Nd1 -155.7(9) 2_666 . . . ? O6 Nd1 C19 O5 177.39(17) 2_666 . . . ? O2 Nd1 C19 O5 -109.46(19) 2_666 . . . ? O1 Nd1 C19 O5 105.97(18) . . . . ? O3 Nd1 C19 O5 50.0(3) . . . . ? O4 Nd1 C19 O5 -97.7(2) . . . . ? N1 Nd1 C19 O5 -32.83(19) . . . . ? N2 Nd1 C19 O5 27.85(18) . . . . ? O6 Nd1 C19 O5 172.2(3) . . . . ? C10 Nd1 C19 O5 -61.8(5) . . . . ? Nd1 Nd1 C19 O5 175.7(2) 2_666 . . . ? O6 Nd1 C19 O6 5.2(2) 2_666 . . . ? O2 Nd1 C19 O6 78.38(17) 2_666 . . . ? O1 Nd1 C19 O6 -66.20(17) . . . . ? O3 Nd1 C19 O6 -122.1(2) . . . . ? O5 Nd1 C19 O6 -172.2(3) . . . . ? O4 Nd1 C19 O6 90.2(2) . . . . ? N1 Nd1 C19 O6 155.01(17) . . . . ? N2 Nd1 C19 O6 -144.32(17) . . . . ? C10 Nd1 C19 O6 126.0(4) . . . . ? Nd1 Nd1 C19 O6 3.50(14) 2_666 . . . ? O6 Nd1 C19 C20 -125.2(12) 2_666 . . . ? O2 Nd1 C19 C20 -52.1(12) 2_666 . . . ? O1 Nd1 C19 C20 163.4(13) . . . . ? O3 Nd1 C19 C20 107.4(12) . . . . ? O5 Nd1 C19 C20 57.4(12) . . . . ? O4 Nd1 C19 C20 -40.3(13) . . . . ? N1 Nd1 C19 C20 24.6(13) . . . . ? N2 Nd1 C19 C20 85.3(13) . . . . ? O6 Nd1 C19 C20 -130.4(13) . . . . ? C10 Nd1 C19 C20 -4.4(15) . . . . ? Nd1 Nd1 C19 C20 -126.9(13) 2_666 . . . ? O5 C19 C20 C21 154.3(3) . . . . ? O6 C19 C20 C21 -24.4(4) . . . . ? Nd1 C19 C20 C21 102.0(12) . . . . ? O5 C19 C20 C25 -24.7(4) . . . . ? O6 C19 C20 C25 156.6(3) . . . . ? Nd1 C19 C20 C25 -77.0(13) . . . . ? C25 C20 C21 C22 -0.1(5) . . . . ? C19 C20 C21 C22 -179.1(3) . . . . ? C20 C21 C22 C23 -0.9(6) . . . . ? C21 C22 C23 C24 0.5(6) . . . . ? C21 C22 C23 C26 179.7(4) . . . . ? C22 C23 C24 C25 0.9(6) . . . . ? C26 C23 C24 C25 -178.3(4) . . . . ? C23 C24 C25 C20 -2.0(5) . . . . ? C21 C20 C25 C24 1.5(5) . . . . ? C19 C20 C25 C24 -179.5(3) . . . . ? C24 C23 C26 C27 -112.2(6) . . . . ? C22 C23 C26 C27 68.6(7) . . . . ? C39 N1 C28 C29 -2.3(4) . . . . ? Nd1 N1 C28 C29 175.5(2) . . . . ? N1 C28 C29 C30 0.7(5) . . . . ? C28 C29 C30 C31 1.6(5) . . . . ? C29 C30 C31 C39 -2.1(4) . . . . ? C29 C30 C31 C32 177.2(3) . . . . ? C30 C31 C32 C33 -178.3(3) . . . . ? C39 C31 C32 C33 0.9(5) . . . . ? C31 C32 C33 C34 -0.7(5) . . . . ? C32 C33 C34 C35 177.8(3) . . . . ? C32 C33 C34 C38 -0.1(5) . . . . ? C38 C34 C35 C36 0.2(5) . . . . ? C33 C34 C35 C36 -177.7(3) . . . . ? C34 C35 C36 C37 0.0(5) . . . . ? C38 N2 C37 C36 1.2(4) . . . . ? Nd1 N2 C37 C36 -175.8(2) . . . . ? C35 C36 C37 N2 -0.8(5) . . . . ? C37 N2 C38 C34 -0.9(4) . . . . ? Nd1 N2 C38 C34 176.2(2) . . . . ? C37 N2 C38 C39 176.7(2) . . . . ? Nd1 N2 C38 C39 -6.2(3) . . . . ? C35 C34 C38 N2 0.2(4) . . . . ? C33 C34 C38 N2 178.2(3) . . . . ? C35 C34 C38 C39 -177.3(3) . . . . ? C33 C34 C38 C39 0.6(4) . . . . ? C28 N1 C39 C31 1.8(4) . . . . ? Nd1 N1 C39 C31 -175.9(2) . . . . ? C28 N1 C39 C38 -176.8(3) . . . . ? Nd1 N1 C39 C38 5.5(3) . . . . ? C30 C31 C39 N1 0.4(4) . . . . ? C32 C31 C39 N1 -179.0(3) . . . . ? C30 C31 C39 C38 178.9(3) . . . . ? C32 C31 C39 C38 -0.4(4) . . . . ? N2 C38 C39 N1 0.6(4) . . . . ? C34 C38 C39 N1 178.2(3) . . . . ? N2 C38 C39 C31 -178.1(3) . . . . ? C34 C38 C39 C31 -0.4(4) . . . . ? _diffrn_measured_fraction_theta_max 0.957 _diffrn_reflns_theta_full 27.54 _diffrn_measured_fraction_theta_full 0.957 _refine_diff_density_max 1.270 _refine_diff_density_min -1.453 _refine_diff_density_rms 0.114 # Attachment '- BO163-complex 2.cif' data_bo163 _database_code_depnum_ccdc_archive 'CCDC 728155' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C78 H70 N4 O12 Sm2' _chemical_formula_weight 1556.08 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' Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.1337(10) _cell_length_b 15.7800(14) _cell_length_c 18.7575(15) _cell_angle_alpha 77.814(2) _cell_angle_beta 74.551(3) _cell_angle_gamma 87.505(3) _cell_volume 3383.4(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 10771 _cell_measurement_theta_min 3.03 _cell_measurement_theta_max 27.49 _exptl_crystal_description ? _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.527 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1572 _exptl_absorpt_coefficient_mu 1.786 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7165 _exptl_absorpt_correction_T_max 0.7971 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type Saturn724+ _diffrn_measurement_method Multi-scan _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 27842 _diffrn_reflns_av_R_equivalents 0.0302 _diffrn_reflns_av_sigmaI/netI 0.0509 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.02 _diffrn_reflns_theta_max 27.30 _reflns_number_total 14655 _reflns_number_gt 12783 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens 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. The atoms C29, C30, C31, C32, C33, C34, C35, C36 are disorder in different positions, so some of their parameters are restrained in refinements, including the lengths of C28-C29, C28'-C29' and the anisotropic thermal parameters for these atoms. ; _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^)+(0.0336P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14655 _refine_ls_number_parameters 894 _refine_ls_number_restraints 19 _refine_ls_R_factor_all 0.0429 _refine_ls_R_factor_gt 0.0348 _refine_ls_wR_factor_ref 0.0750 _refine_ls_wR_factor_gt 0.0707 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_restrained_S_all 1.000 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sm1 Sm 0.584825(12) 0.720586(9) 0.329707(8) 0.01096(5) Uani 1 1 d . A . Sm2 Sm 0.396304(12) 0.777549(9) 0.181097(8) 0.01119(5) Uani 1 1 d . . . O1 O 0.65809(17) 0.84350(12) 0.23359(11) 0.0145(4) Uani 1 1 d . . . O2 O 0.54145(17) 0.88428(12) 0.15776(11) 0.0150(4) Uani 1 1 d . . . O3 O 0.44192(17) 0.61175(12) 0.35146(11) 0.0148(4) Uani 1 1 d . . . O4 O 0.32248(17) 0.65475(12) 0.27818(11) 0.0139(4) Uani 1 1 d . . . O5 O 0.41492(16) 0.79764(13) 0.31696(11) 0.0145(4) Uani 1 1 d . . . O6 O 0.26783(17) 0.84947(13) 0.27465(11) 0.0158(4) Uani 1 1 d . . . O7 O 0.71569(17) 0.65334(13) 0.23445(11) 0.0149(4) Uani 1 1 d . A . O8 O 0.56638(16) 0.70039(13) 0.19235(11) 0.0157(4) Uani 1 1 d . A . O9 O 0.59078(17) 0.84155(13) 0.39442(11) 0.0161(4) Uani 1 1 d . . . O10 O 0.53376(17) 0.71262(13) 0.46499(11) 0.0149(4) Uani 1 1 d . . . O11 O 0.38596(18) 0.65597(13) 0.11984(11) 0.0176(5) Uani 1 1 d . . . O12 O 0.45292(17) 0.78068(13) 0.04550(11) 0.0156(4) Uani 1 1 d . . . N1 N 0.6771(2) 0.57742(15) 0.39037(13) 0.0129(5) Uani 1 1 d . . . N2 N 0.7893(2) 0.73409(15) 0.34658(13) 0.0137(5) Uani 1 1 d . . . N3 N 0.1923(2) 0.77038(16) 0.16232(14) 0.0158(5) Uani 1 1 d . . . N4 N 0.3143(2) 0.92245(15) 0.11415(13) 0.0147(5) Uani 1 1 d . . . C1 C 0.6205(2) 0.89852(18) 0.18672(16) 0.0133(6) Uani 1 1 d . . . C2 C 0.6723(2) 0.98739(19) 0.16458(17) 0.0145(6) Uani 1 1 d . . . C3 C 0.7178(3) 1.01967(19) 0.21426(18) 0.0182(7) Uani 1 1 d . . . H3 H 0.7201 0.9837 0.2613 0.022 Uiso 1 1 calc R . . C4 C 0.7597(3) 1.1037(2) 0.19553(19) 0.0222(7) Uani 1 1 d . . . H4 H 0.7908 1.1248 0.2300 0.027 Uiso 1 1 calc R . . C5 C 0.7571(3) 1.1583(2) 0.12679(19) 0.0204(7) Uani 1 1 d . . . C6 C 0.7131(3) 1.12530(19) 0.07726(18) 0.0198(7) Uani 1 1 d . . . H6 H 0.7121 1.1609 0.0298 0.024 Uiso 1 1 calc R . . C7 C 0.6704(2) 1.04125(19) 0.09562(17) 0.0156(6) Uani 1 1 d . . . H7 H 0.6396 1.0201 0.0610 0.019 Uiso 1 1 calc R . . C8 C 0.7986(3) 1.2514(2) 0.1081(2) 0.0289(8) Uani 1 1 d . . . H8A H 0.7312 1.2895 0.1158 0.035 Uiso 1 1 calc R . . H8B H 0.8424 1.2587 0.1440 0.035 Uiso 1 1 calc R . . C9 C 0.8720(4) 1.2812(3) 0.0293(2) 0.0519(12) Uani 1 1 d . . . H9A H 0.9419 1.2469 0.0221 0.062 Uiso 1 1 calc R . . H9B H 0.8922 1.3426 0.0213 0.062 Uiso 1 1 calc R . . H9C H 0.8301 1.2736 -0.0069 0.062 Uiso 1 1 calc R . . C10 C 0.3624(2) 0.59863(18) 0.32311(16) 0.0135(6) Uani 1 1 d . . . C11 C 0.3109(2) 0.50944(18) 0.34429(16) 0.0130(6) Uani 1 1 d . . . C12 C 0.3164(2) 0.45286(19) 0.41089(17) 0.0165(6) Uani 1 1 d . . . H12 H 0.3517 0.4715 0.4445 0.020 Uiso 1 1 calc R . . C13 C 0.2710(3) 0.3697(2) 0.42883(18) 0.0207(7) Uani 1 1 d . . . H13 H 0.2739 0.3326 0.4753 0.025 Uiso 1 1 calc R . . C14 C 0.2213(3) 0.3396(2) 0.37991(19) 0.0209(7) Uani 1 1 d . . . C15 C 0.2175(3) 0.3961(2) 0.31289(19) 0.0232(7) Uani 1 1 d . . . H15 H 0.1849 0.3768 0.2783 0.028 Uiso 1 1 calc R . . C16 C 0.2604(3) 0.4800(2) 0.29550(18) 0.0185(7) Uani 1 1 d . . . H16 H 0.2553 0.5177 0.2498 0.022 Uiso 1 1 calc R . . C17 C 0.1716(3) 0.2494(2) 0.4008(2) 0.0305(9) Uani 1 1 d . . . H17A H 0.2173 0.2106 0.4303 0.037 Uiso 1 1 calc R . . H17B H 0.1766 0.2280 0.3541 0.037 Uiso 1 1 calc R . . C18 C 0.0482(4) 0.2456(3) 0.4468(2) 0.0606(14) Uani 1 1 d . . . H18A H 0.0421 0.2699 0.4916 0.073 Uiso 1 1 calc R . . H18B H 0.0212 0.1851 0.4625 0.073 Uiso 1 1 calc R . . H18C H 0.0012 0.2792 0.4159 0.073 Uiso 1 1 calc R . . C19 C 0.3181(2) 0.83436(18) 0.32610(17) 0.0131(6) Uani 1 1 d . . . C20 C 0.2639(2) 0.86125(19) 0.39945(16) 0.0143(6) Uani 1 1 d . . . C21 C 0.1867(3) 0.9291(2) 0.40075(18) 0.0180(7) Uani 1 1 d . . . H21 H 0.1618 0.9529 0.3568 0.022 Uiso 1 1 calc R . . C22 C 0.1457(3) 0.9622(2) 0.46541(18) 0.0224(7) Uani 1 1 d . . . H22 H 0.0948 1.0097 0.4650 0.027 Uiso 1 1 calc R . . C23 C 0.1782(3) 0.9266(2) 0.53091(18) 0.0229(7) Uani 1 1 d . . . C24 C 0.2507(3) 0.8557(2) 0.53000(18) 0.0238(7) Uani 1 1 d . . . H24 H 0.2710 0.8290 0.5750 0.029 Uiso 1 1 calc R . . C25 C 0.2936(3) 0.8235(2) 0.46574(17) 0.0192(7) Uani 1 1 d . . . H25 H 0.3435 0.7754 0.4665 0.023 Uiso 1 1 calc R . . C26 C 0.1369(3) 0.9643(2) 0.6013(2) 0.0329(9) Uani 1 1 d . . . H26A H 0.1061 1.0228 0.5874 0.040 Uiso 1 1 calc R . . H26B H 0.2027 0.9707 0.6218 0.040 Uiso 1 1 calc R . . C27 C 0.0449(3) 0.9085(3) 0.6626(2) 0.0376(10) Uani 1 1 d . . . H27A H -0.0220 0.9042 0.6436 0.045 Uiso 1 1 calc R . . H27B H 0.0228 0.9349 0.7071 0.045 Uiso 1 1 calc R . . H27C H 0.0747 0.8504 0.6765 0.045 Uiso 1 1 calc R . . C37 C 0.5591(2) 0.79247(19) 0.45808(17) 0.0146(6) Uani 1 1 d . . . C38 C 0.5514(2) 0.82563(19) 0.52804(17) 0.0154(6) Uani 1 1 d . . . C39 C 0.5837(3) 0.91058(19) 0.52299(18) 0.0181(7) Uani 1 1 d . . . H39 H 0.6077 0.9481 0.4748 0.022 Uiso 1 1 calc R . . C40 C 0.5812(3) 0.9412(2) 0.58722(18) 0.0201(7) Uani 1 1 d . . . H40 H 0.6033 0.9995 0.5827 0.024 Uiso 1 1 calc R . . C41 C 0.5468(3) 0.8876(2) 0.65799(18) 0.0217(7) Uani 1 1 d . . . C42 C 0.5087(3) 0.8044(2) 0.66348(18) 0.0256(8) Uani 1 1 d . . . H42 H 0.4806 0.7681 0.7120 0.031 Uiso 1 1 calc R . . C43 C 0.5109(3) 0.7730(2) 0.59923(18) 0.0219(7) Uani 1 1 d . . . H43 H 0.4847 0.7157 0.6039 0.026 Uiso 1 1 calc R . . C44 C 0.5579(3) 0.9166(2) 0.72786(19) 0.0280(8) Uani 1 1 d . . . H44A H 0.4935 0.8919 0.7714 0.034 Uiso 1 1 calc R . . H44B H 0.5534 0.9806 0.7197 0.034 Uiso 1 1 calc R . . C45 C 0.6705(3) 0.8877(2) 0.74601(19) 0.0307(8) Uani 1 1 d . . . H45A H 0.6712 0.8243 0.7601 0.037 Uiso 1 1 calc R . . H45B H 0.6786 0.9123 0.7882 0.037 Uiso 1 1 calc R . . H45C H 0.7341 0.9080 0.7015 0.037 Uiso 1 1 calc R . . C46 C 0.4247(2) 0.70133(19) 0.05491(17) 0.0145(6) Uani 1 1 d . . . C47 C 0.4377(3) 0.66214(19) -0.01236(17) 0.0166(6) Uani 1 1 d . . . C48 C 0.3906(3) 0.5808(2) -0.00387(18) 0.0207(7) Uani 1 1 d . . . H48 H 0.3526 0.5498 0.0452 0.025 Uiso 1 1 calc R . . C49 C 0.3984(3) 0.5446(2) -0.06585(19) 0.0239(7) Uani 1 1 d . . . H49 H 0.3642 0.4894 -0.0591 0.029 Uiso 1 1 calc R . . C50 C 0.4555(3) 0.5875(2) -0.1374(2) 0.0265(8) Uani 1 1 d . . . C51 C 0.5088(3) 0.6664(2) -0.14545(19) 0.0276(8) Uani 1 1 d . . . H51 H 0.5531 0.6947 -0.1939 0.033 Uiso 1 1 calc R . . C52 C 0.4983(3) 0.7044(2) -0.08397(18) 0.0230(7) Uani 1 1 d . . . H52 H 0.5327 0.7595 -0.0907 0.028 Uiso 1 1 calc R . . C53 C 0.4559(3) 0.5516(3) -0.2062(2) 0.0375(9) Uani 1 1 d . . . H53A H 0.4601 0.4875 -0.1937 0.045 Uiso 1 1 calc R . . H53B H 0.5243 0.5736 -0.2476 0.045 Uiso 1 1 calc R . . C54 C 0.3485(3) 0.5775(3) -0.2329(2) 0.0428(10) Uani 1 1 d . . . H54A H 0.2806 0.5586 -0.1911 0.051 Uiso 1 1 calc R . . H54B H 0.3483 0.5501 -0.2751 0.051 Uiso 1 1 calc R . . H54C H 0.3477 0.6407 -0.2495 0.051 Uiso 1 1 calc R . . C55 C 0.6231(3) 0.50244(18) 0.41443(16) 0.0154(6) Uani 1 1 d . . . H55 H 0.5448 0.5010 0.4146 0.018 Uiso 1 1 calc R . . C56 C 0.6733(3) 0.42426(19) 0.43989(17) 0.0197(7) Uani 1 1 d . . . H56 H 0.6297 0.3718 0.4576 0.024 Uiso 1 1 calc R . . C57 C 0.7862(3) 0.4251(2) 0.43865(18) 0.0210(7) Uani 1 1 d . . . H57 H 0.8228 0.3728 0.4546 0.025 Uiso 1 1 calc R . . C58 C 0.8480(3) 0.5039(2) 0.41358(17) 0.0177(6) Uani 1 1 d . . . C59 C 0.9659(3) 0.5106(2) 0.41235(19) 0.0240(7) Uani 1 1 d . . . H59 H 1.0060 0.4594 0.4265 0.029 Uiso 1 1 calc R . . C60 C 1.0211(3) 0.5873(2) 0.39180(19) 0.0232(7) Uani 1 1 d . . . H60 H 1.0991 0.5897 0.3919 0.028 Uiso 1 1 calc R . . C61 C 0.9633(3) 0.6657(2) 0.36961(17) 0.0174(6) Uani 1 1 d . . . C62 C 1.0175(3) 0.7472(2) 0.34846(17) 0.0201(7) Uani 1 1 d . . . H62 H 1.0953 0.7520 0.3484 0.024 Uiso 1 1 calc R . . C63 C 0.9583(3) 0.8196(2) 0.32801(17) 0.0202(7) Uani 1 1 d . . . H63 H 0.9936 0.8753 0.3142 0.024 Uiso 1 1 calc R . . C64 C 0.8436(3) 0.8097(2) 0.32787(17) 0.0182(7) Uani 1 1 d . . . H64 H 0.8027 0.8603 0.3135 0.022 Uiso 1 1 calc R . . C65 C 0.8482(2) 0.66169(19) 0.36781(16) 0.0133(6) Uani 1 1 d . . . C66 C 0.7894(2) 0.57965(19) 0.39029(16) 0.0138(6) Uani 1 1 d . . . C67 C 0.1337(3) 0.6968(2) 0.18293(17) 0.0195(7) Uani 1 1 d . . . H67 H 0.1716 0.6451 0.1987 0.023 Uiso 1 1 calc R . . C68 C 0.0186(3) 0.6902(2) 0.18296(17) 0.0219(7) Uani 1 1 d . . . H68 H -0.0201 0.6357 0.1987 0.026 Uiso 1 1 calc R . . C69 C -0.0363(3) 0.7642(2) 0.15979(17) 0.0218(7) Uani 1 1 d . . . H69 H -0.1144 0.7617 0.1596 0.026 Uiso 1 1 calc R . . C70 C 0.0228(3) 0.8433(2) 0.13637(17) 0.0191(7) Uani 1 1 d . . . C71 C -0.0291(3) 0.9234(2) 0.11084(19) 0.0258(8) Uani 1 1 d . . . H71 H -0.1073 0.9235 0.1106 0.031 Uiso 1 1 calc R . . C72 C 0.0307(3) 0.9983(2) 0.0874(2) 0.0266(8) Uani 1 1 d . . . H72 H -0.0061 1.0504 0.0712 0.032 Uiso 1 1 calc R . . C73 C 0.1487(3) 1.0011(2) 0.08618(18) 0.0192(7) Uani 1 1 d . . . C74 C 0.2164(3) 1.0769(2) 0.05799(18) 0.0218(7) Uani 1 1 d . . . H74 H 0.1837 1.1300 0.0392 0.026 Uiso 1 1 calc R . . C75 C 0.3290(3) 1.07426(19) 0.05762(17) 0.0189(7) Uani 1 1 d . . . H75 H 0.3762 1.1248 0.0379 0.023 Uiso 1 1 calc R . . C76 C 0.3733(3) 0.99520(19) 0.08701(16) 0.0168(6) Uani 1 1 d . . . H76 H 0.4515 0.9942 0.0873 0.020 Uiso 1 1 calc R . . C77 C 0.2023(2) 0.92411(19) 0.11293(16) 0.0150(6) Uani 1 1 d . . . C78 C 0.1384(2) 0.8442(2) 0.13815(16) 0.0155(6) Uani 1 1 d . . . C28 C 0.6673(2) 0.66991(17) 0.18207(14) 0.0138(6) Uani 1 1 d D . . C29 C 0.7306(2) 0.65495(19) 0.10625(14) 0.0146(6) Uani 0.906(4) 1 d PD A 1 C30 C 0.7033(4) 0.6978(3) 0.0405(2) 0.0180(11) Uani 0.906(4) 1 d PD A 1 H30 H 0.6410 0.7366 0.0436 0.022 Uiso 0.906(4) 1 calc PR A 1 C31 C 0.7657(3) 0.6846(2) -0.02872(18) 0.0211(9) Uani 0.906(4) 1 d PD A 1 H31 H 0.7457 0.7146 -0.0729 0.025 Uiso 0.906(4) 1 calc PR A 1 C32 C 0.8569(3) 0.6287(2) -0.03570(19) 0.0193(8) Uani 0.906(4) 1 d PD A 1 C33 C 0.8843(3) 0.5862(2) 0.0305(2) 0.0211(8) Uani 0.906(4) 1 d PD A 1 H33 H 0.9468 0.5475 0.0273 0.025 Uiso 0.906(4) 1 calc PR A 1 C34 C 0.8227(5) 0.5993(3) 0.1000(2) 0.0191(12) Uani 0.906(4) 1 d PD A 1 H34 H 0.8434 0.5701 0.1443 0.023 Uiso 0.906(4) 1 calc PR A 1 C35 C 0.9255(3) 0.6139(2) -0.1118(2) 0.0265(9) Uani 0.906(4) 1 d PD A 1 H35A H 1.0063 0.6040 -0.1109 0.032 Uiso 0.906(4) 1 calc PR A 1 H35B H 0.9229 0.6665 -0.1508 0.032 Uiso 0.906(4) 1 calc PR A 1 C36 C 0.8810(3) 0.5367(3) -0.1331(2) 0.0301(10) Uani 0.906(4) 1 d PD A 1 H36A H 0.8831 0.4844 -0.0945 0.036 Uiso 0.906(4) 1 calc PR A 1 H36B H 0.9292 0.5286 -0.1821 0.036 Uiso 0.906(4) 1 calc PR A 1 H36C H 0.8022 0.5473 -0.1364 0.036 Uiso 0.906(4) 1 calc PR A 1 C29' C 0.7306(2) 0.65495(19) 0.10625(14) 0.0146(6) Uani 0.094(4) 1 d PD A 2 C30' C 0.694(4) 0.686(4) 0.0414(12) 0.0180(11) Uani 0.094(4) 1 d PD A 2 H30' H 0.6321 0.7253 0.0430 0.022 Uiso 0.094(4) 1 calc PR A 2 C31' C 0.745(3) 0.660(2) -0.0247(7) 0.0211(9) Uani 0.094(4) 1 d PD A 2 H31' H 0.7266 0.6878 -0.0699 0.025 Uiso 0.094(4) 1 calc PR A 2 C32' C 0.823(2) 0.5933(15) -0.0271(8) 0.0193(8) Uani 0.094(4) 1 d PD A 2 C33' C 0.849(3) 0.5550(16) 0.0407(10) 0.0211(8) Uani 0.094(4) 1 d PD A 2 H33' H 0.8954 0.5047 0.0427 0.025 Uiso 0.094(4) 1 calc PR A 2 C34' C 0.810(5) 0.589(4) 0.1045(16) 0.0191(12) Uani 0.094(4) 1 d PD A 2 H34' H 0.8369 0.5666 0.1478 0.023 Uiso 0.094(4) 1 calc PR A 2 C35' C 0.864(2) 0.5539(16) -0.0960(9) 0.0265(9) Uani 0.094(4) 1 d PD A 2 H35C H 0.7990 0.5484 -0.1172 0.032 Uiso 0.094(4) 1 calc PR A 2 H35D H 0.8930 0.4949 -0.0809 0.032 Uiso 0.094(4) 1 calc PR A 2 C36' C 0.959(3) 0.608(2) -0.1568(12) 0.0301(10) Uani 0.094(4) 1 d PD A 2 H36D H 0.9268 0.6617 -0.1792 0.036 Uiso 0.094(4) 1 calc PR A 2 H36E H 0.9919 0.5748 -0.1961 0.036 Uiso 0.094(4) 1 calc PR A 2 H36F H 1.0182 0.6211 -0.1342 0.036 Uiso 0.094(4) 1 calc PR A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sm1 0.01107(8) 0.01079(8) 0.01191(8) -0.00190(6) -0.00457(6) -0.00178(6) Sm2 0.01143(8) 0.01113(8) 0.01184(8) -0.00177(6) -0.00465(6) -0.00178(6) O1 0.0149(11) 0.0133(10) 0.0162(11) 0.0001(8) -0.0073(9) -0.0033(8) O2 0.0140(11) 0.0145(10) 0.0178(11) -0.0002(8) -0.0082(9) -0.0041(8) O3 0.0135(10) 0.0133(10) 0.0183(11) -0.0007(8) -0.0069(9) -0.0036(8) O4 0.0133(10) 0.0127(10) 0.0158(10) 0.0002(8) -0.0060(9) -0.0037(8) O5 0.0111(10) 0.0138(10) 0.0205(11) -0.0055(9) -0.0065(9) 0.0021(8) O6 0.0143(11) 0.0193(11) 0.0148(10) -0.0038(9) -0.0052(9) 0.0014(9) O7 0.0144(11) 0.0151(11) 0.0168(11) -0.0035(9) -0.0065(9) 0.0014(8) O8 0.0113(10) 0.0173(11) 0.0190(11) -0.0062(9) -0.0030(9) 0.0009(8) O9 0.0192(11) 0.0144(11) 0.0158(11) -0.0024(9) -0.0065(9) -0.0033(9) O10 0.0186(11) 0.0127(10) 0.0157(10) -0.0025(8) -0.0083(9) -0.0025(8) O11 0.0220(12) 0.0162(11) 0.0146(11) -0.0011(9) -0.0059(9) -0.0039(9) O12 0.0192(11) 0.0135(10) 0.0163(11) -0.0052(8) -0.0066(9) -0.0021(9) N1 0.0135(13) 0.0136(12) 0.0127(12) -0.0036(10) -0.0043(10) 0.0003(10) N2 0.0152(13) 0.0138(12) 0.0127(12) 0.0000(10) -0.0068(11) -0.0021(10) N3 0.0165(13) 0.0169(13) 0.0129(12) 0.0004(10) -0.0042(11) -0.0039(10) N4 0.0156(13) 0.0148(13) 0.0147(13) -0.0040(10) -0.0046(11) -0.0008(10) C1 0.0125(15) 0.0148(15) 0.0120(14) -0.0042(12) -0.0011(12) -0.0002(12) C2 0.0119(14) 0.0138(15) 0.0177(15) -0.0027(12) -0.0042(12) 0.0015(11) C3 0.0222(17) 0.0147(15) 0.0196(16) -0.0001(12) -0.0115(14) -0.0014(13) C4 0.0272(18) 0.0194(16) 0.0260(18) -0.0055(14) -0.0157(15) -0.0051(14) C5 0.0199(17) 0.0125(15) 0.0283(18) -0.0019(13) -0.0066(14) -0.0038(13) C6 0.0247(17) 0.0152(15) 0.0175(16) 0.0012(12) -0.0056(14) -0.0026(13) C7 0.0158(15) 0.0160(15) 0.0163(15) -0.0040(12) -0.0057(13) -0.0016(12) C8 0.034(2) 0.0228(18) 0.031(2) -0.0038(15) -0.0111(17) -0.0094(15) C9 0.063(3) 0.040(2) 0.047(3) -0.003(2) -0.004(2) -0.031(2) C10 0.0130(15) 0.0142(15) 0.0132(14) -0.0052(12) -0.0008(12) -0.0016(12) C11 0.0115(14) 0.0117(14) 0.0171(15) -0.0034(12) -0.0054(12) -0.0003(11) C12 0.0134(15) 0.0176(15) 0.0183(15) -0.0048(12) -0.0027(13) -0.0013(12) C13 0.0213(17) 0.0148(15) 0.0235(17) 0.0007(13) -0.0056(14) -0.0005(13) C14 0.0141(16) 0.0175(16) 0.0329(19) -0.0066(14) -0.0076(14) -0.0020(13) C15 0.0222(17) 0.0226(17) 0.0324(19) -0.0102(15) -0.0166(16) -0.0012(14) C16 0.0197(16) 0.0165(15) 0.0229(17) -0.0042(13) -0.0118(14) -0.0006(13) C17 0.030(2) 0.0128(16) 0.053(2) -0.0013(16) -0.0213(19) -0.0047(14) C18 0.074(3) 0.042(3) 0.052(3) -0.022(2) 0.023(2) -0.041(2) C19 0.0130(15) 0.0088(13) 0.0183(15) -0.0032(12) -0.0043(12) -0.0042(11) C20 0.0112(14) 0.0165(15) 0.0163(15) -0.0046(12) -0.0039(12) -0.0036(12) C21 0.0133(15) 0.0207(16) 0.0212(16) -0.0042(13) -0.0067(13) -0.0002(12) C22 0.0165(16) 0.0255(18) 0.0244(17) -0.0092(14) -0.0011(14) 0.0031(13) C23 0.0162(16) 0.0297(18) 0.0226(17) -0.0111(14) 0.0002(14) -0.0036(14) C24 0.0193(17) 0.036(2) 0.0147(16) -0.0027(14) -0.0031(14) -0.0038(15) C25 0.0140(15) 0.0221(16) 0.0186(16) -0.0005(13) -0.0022(13) -0.0012(13) C26 0.029(2) 0.043(2) 0.029(2) -0.0176(17) -0.0025(16) -0.0004(17) C27 0.030(2) 0.055(3) 0.025(2) -0.0139(18) -0.0004(16) 0.0093(19) C37 0.0112(14) 0.0168(15) 0.0156(15) -0.0046(12) -0.0024(12) 0.0009(12) C38 0.0125(15) 0.0185(15) 0.0186(15) -0.0075(13) -0.0073(13) 0.0004(12) C39 0.0177(16) 0.0173(16) 0.0203(16) -0.0032(13) -0.0068(13) -0.0011(12) C40 0.0174(16) 0.0197(16) 0.0280(18) -0.0125(14) -0.0077(14) -0.0024(13) C41 0.0153(16) 0.0297(18) 0.0222(17) -0.0124(14) -0.0025(14) -0.0030(14) C42 0.0284(19) 0.0291(19) 0.0179(16) -0.0037(14) -0.0030(15) -0.0095(15) C43 0.0250(18) 0.0232(17) 0.0202(16) -0.0082(14) -0.0067(14) -0.0056(14) C44 0.0276(19) 0.035(2) 0.0222(18) -0.0152(15) 0.0005(15) -0.0052(16) C45 0.029(2) 0.047(2) 0.0203(17) -0.0149(16) -0.0057(15) -0.0098(17) C46 0.0126(15) 0.0147(15) 0.0187(15) -0.0050(12) -0.0076(13) 0.0028(12) C47 0.0155(15) 0.0178(15) 0.0186(15) -0.0048(12) -0.0069(13) -0.0015(12) C48 0.0231(17) 0.0185(16) 0.0216(17) -0.0046(13) -0.0074(14) -0.0012(13) C49 0.0287(19) 0.0172(16) 0.0296(19) -0.0101(14) -0.0101(16) -0.0012(14) C50 0.0240(18) 0.0316(19) 0.0292(19) -0.0188(16) -0.0063(15) -0.0007(15) C51 0.0265(19) 0.037(2) 0.0188(17) -0.0098(15) -0.0013(15) -0.0075(16) C52 0.0219(17) 0.0231(17) 0.0246(18) -0.0062(14) -0.0048(14) -0.0078(14) C53 0.038(2) 0.044(2) 0.033(2) -0.0282(19) 0.0029(18) -0.0070(18) C54 0.052(3) 0.057(3) 0.023(2) -0.0143(19) -0.0083(19) -0.020(2) C55 0.0173(16) 0.0147(15) 0.0145(15) -0.0024(12) -0.0049(13) -0.0019(12) C56 0.0252(17) 0.0130(15) 0.0203(16) -0.0012(12) -0.0061(14) -0.0012(13) C57 0.0258(18) 0.0161(16) 0.0227(17) -0.0037(13) -0.0104(15) 0.0060(13) C58 0.0160(16) 0.0182(16) 0.0191(16) -0.0032(13) -0.0059(13) 0.0030(12) C59 0.0200(17) 0.0239(18) 0.0294(19) -0.0049(15) -0.0103(15) 0.0081(14) C60 0.0103(15) 0.0324(19) 0.0278(18) -0.0055(15) -0.0074(14) 0.0024(14) C61 0.0129(15) 0.0233(17) 0.0163(15) -0.0047(13) -0.0039(13) -0.0005(12) C62 0.0129(15) 0.0288(18) 0.0196(16) -0.0041(14) -0.0056(13) -0.0049(13) C63 0.0201(16) 0.0217(17) 0.0188(16) -0.0016(13) -0.0058(14) -0.0092(13) C64 0.0183(16) 0.0174(16) 0.0193(16) -0.0022(13) -0.0063(13) -0.0031(13) C65 0.0128(14) 0.0168(15) 0.0120(14) -0.0032(12) -0.0058(12) -0.0008(12) C66 0.0160(15) 0.0151(15) 0.0114(14) -0.0031(11) -0.0051(12) 0.0007(12) C67 0.0217(17) 0.0219(17) 0.0155(15) -0.0006(13) -0.0077(13) -0.0058(13) C68 0.0209(17) 0.0262(18) 0.0187(16) -0.0014(14) -0.0063(14) -0.0110(14) C69 0.0147(16) 0.0340(19) 0.0194(16) -0.0067(14) -0.0070(13) -0.0056(14) C70 0.0125(15) 0.0295(18) 0.0166(15) -0.0047(13) -0.0064(13) -0.0004(13) C71 0.0131(16) 0.040(2) 0.0272(18) -0.0095(16) -0.0092(14) 0.0058(15) C72 0.0223(18) 0.0286(19) 0.032(2) -0.0082(16) -0.0127(16) 0.0097(15) C73 0.0195(16) 0.0199(16) 0.0193(16) -0.0018(13) -0.0096(14) 0.0056(13) C74 0.0280(18) 0.0170(16) 0.0230(17) -0.0035(13) -0.0126(15) 0.0063(14) C75 0.0270(18) 0.0125(15) 0.0193(16) -0.0030(12) -0.0097(14) -0.0012(13) C76 0.0199(16) 0.0167(15) 0.0156(15) -0.0036(12) -0.0074(13) 0.0004(12) C77 0.0147(15) 0.0180(15) 0.0126(14) -0.0024(12) -0.0047(12) 0.0003(12) C78 0.0119(15) 0.0247(17) 0.0109(14) -0.0052(12) -0.0034(12) -0.0020(12) C28 0.0140(15) 0.0064(13) 0.0196(15) -0.0011(11) -0.0026(13) -0.0049(11) C29 0.0101(14) 0.0177(15) 0.0161(15) -0.0039(12) -0.0031(12) -0.0022(12) C30 0.0115(18) 0.021(2) 0.0191(16) -0.0016(14) -0.0022(13) -0.0027(18) C31 0.019(2) 0.027(2) 0.0140(16) 0.0020(15) -0.0042(14) -0.0025(16) C32 0.0191(19) 0.0198(19) 0.0173(17) -0.0061(15) 0.0008(15) -0.0068(15) C33 0.0172(19) 0.0191(19) 0.0245(19) -0.0054(15) -0.0007(15) 0.0023(15) C34 0.018(2) 0.021(2) 0.0188(17) -0.0049(15) -0.0057(16) 0.001(2) C35 0.026(2) 0.032(2) 0.0177(19) -0.0070(16) 0.0020(16) -0.0001(16) C36 0.034(2) 0.034(2) 0.023(2) -0.0113(17) -0.0043(18) -0.0003(18) C29' 0.0101(14) 0.0177(15) 0.0161(15) -0.0039(12) -0.0031(12) -0.0022(12) C30' 0.0115(18) 0.021(2) 0.0191(16) -0.0016(14) -0.0022(13) -0.0027(18) C31' 0.019(2) 0.027(2) 0.0140(16) 0.0020(15) -0.0042(14) -0.0025(16) C32' 0.0191(19) 0.0198(19) 0.0173(17) -0.0061(15) 0.0008(15) -0.0068(15) C33' 0.0172(19) 0.0191(19) 0.0245(19) -0.0054(15) -0.0007(15) 0.0023(15) C34' 0.018(2) 0.021(2) 0.0188(17) -0.0049(15) -0.0057(16) 0.001(2) C35' 0.026(2) 0.032(2) 0.0177(19) -0.0070(16) 0.0020(16) -0.0001(16) C36' 0.034(2) 0.034(2) 0.023(2) -0.0113(17) -0.0043(18) -0.0003(18) _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 Sm1 O1 2.3712(19) . ? Sm1 O5 2.3890(19) . ? Sm1 O3 2.3893(19) . ? Sm1 O10 2.423(2) . ? Sm1 O7 2.446(2) . ? Sm1 O9 2.482(2) . ? Sm1 N2 2.607(2) . ? Sm1 N1 2.651(2) . ? Sm1 O8 2.730(2) . ? Sm1 C37 2.811(3) . ? Sm1 C28 2.949(2) . ? Sm1 Sm2 3.9964(3) . ? Sm2 O2 2.3804(19) . ? Sm2 O4 2.3804(19) . ? Sm2 O8 2.3855(19) . ? Sm2 O12 2.442(2) . ? Sm2 O6 2.455(2) . ? Sm2 O11 2.459(2) . ? Sm2 N3 2.602(2) . ? Sm2 N4 2.655(2) . ? Sm2 O5 2.702(2) . ? Sm2 C46 2.811(3) . ? Sm2 C19 2.947(3) . ? O1 C1 1.262(3) . ? O2 C1 1.270(3) . ? O3 C10 1.263(3) . ? O4 C10 1.263(3) . ? O5 C19 1.274(3) . ? O6 C19 1.250(3) . ? O7 C28 1.251(3) . ? O8 C28 1.276(3) . ? O9 C37 1.251(3) . ? O10 C37 1.282(3) . ? O11 C46 1.254(4) . ? O12 C46 1.276(3) . ? N1 C55 1.311(4) . ? N1 C66 1.364(4) . ? N2 C64 1.322(4) . ? N2 C65 1.365(4) . ? N3 C67 1.319(4) . ? N3 C78 1.363(4) . ? N4 C76 1.311(4) . ? N4 C77 1.365(4) . ? C1 C2 1.492(4) . ? C2 C3 1.390(4) . ? C2 C7 1.395(4) . ? C3 C4 1.381(4) . ? C3 H3 0.9500 . ? C4 C5 1.399(4) . ? C4 H4 0.9500 . ? C5 C6 1.383(4) . ? C5 C8 1.512(4) . ? C6 C7 1.385(4) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 C9 1.496(5) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.496(4) . ? C11 C12 1.389(4) . ? C11 C16 1.390(4) . ? C12 C13 1.384(4) . ? C12 H12 0.9500 . ? C13 C14 1.391(4) . ? C13 H13 0.9500 . ? C14 C15 1.390(4) . ? C14 C17 1.503(4) . ? C15 C16 1.384(4) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 C18 1.512(5) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.498(4) . ? C20 C21 1.391(4) . ? C20 C25 1.392(4) . ? C21 C22 1.384(4) . ? C21 H21 0.9500 . ? C22 C23 1.389(4) . ? C22 H22 0.9500 . ? C23 C24 1.393(4) . ? C23 C26 1.518(4) . ? C24 C25 1.372(4) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C27 1.522(5) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C37 C38 1.492(4) . ? C38 C39 1.390(4) . ? C38 C43 1.390(4) . ? C39 C40 1.382(4) . ? C39 H39 0.9500 . ? C40 C41 1.383(4) . ? C40 H40 0.9500 . ? C41 C42 1.386(4) . ? C41 C44 1.515(4) . ? C42 C43 1.390(4) . ? C42 H42 0.9500 . ? C43 H43 0.9500 . ? C44 C45 1.523(4) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 C47 1.488(4) . ? C47 C48 1.388(4) . ? C47 C52 1.388(4) . ? C48 C49 1.381(4) . ? C48 H48 0.9500 . ? C49 C50 1.378(5) . ? C49 H49 0.9500 . ? C50 C51 1.389(5) . ? C50 C53 1.516(4) . ? C51 C52 1.383(4) . ? C51 H51 0.9500 . ? C52 H52 0.9500 . ? C53 C54 1.526(5) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 C56 1.401(4) . ? C55 H55 0.9500 . ? C56 C57 1.365(4) . ? C56 H56 0.9500 . ? C57 C58 1.405(4) . ? C57 H57 0.9500 . ? C58 C66 1.413(4) . ? C58 C59 1.433(4) . ? C59 C60 1.341(4) . ? C59 H59 0.9500 . ? C60 C61 1.435(4) . ? C60 H60 0.9500 . ? C61 C62 1.400(4) . ? C61 C65 1.410(4) . ? C62 C63 1.363(4) . ? C62 H62 0.9500 . ? C63 C64 1.408(4) . ? C63 H63 0.9500 . ? C64 H64 0.9500 . ? C65 C66 1.433(4) . ? C67 C68 1.404(4) . ? C67 H67 0.9500 . ? C68 C69 1.367(4) . ? C68 H68 0.9500 . ? C69 C70 1.395(4) . ? C69 H69 0.9500 . ? C70 C78 1.412(4) . ? C70 C71 1.436(4) . ? C71 C72 1.342(5) . ? C71 H71 0.9500 . ? C72 C73 1.429(4) . ? C72 H72 0.9500 . ? C73 C74 1.405(4) . ? C73 C77 1.413(4) . ? C74 C75 1.363(4) . ? C74 H74 0.9500 . ? C75 C76 1.399(4) . ? C75 H75 0.9500 . ? C76 H76 0.9500 . ? C77 C78 1.433(4) . ? C28 C29 1.4876(19) . ? C29 C34 1.387(4) . ? C29 C30 1.390(4) . ? C30 C31 1.371(4) . ? C30 H30 0.9500 . ? C31 C32 1.381(5) . ? C31 H31 0.9500 . ? C32 C33 1.397(4) . ? C32 C35 1.508(5) . ? C33 C34 1.373(5) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 C36 1.520(5) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C30' C31' 1.371(5) . ? C30' H30' 0.9500 . ? C31' C32' 1.382(5) . ? C31' H31' 0.9500 . ? C32' C33' 1.398(5) . ? C32' C35' 1.509(5) . ? C33' C34' 1.373(6) . ? C33' H33' 0.9500 . ? C34' H34' 0.9500 . ? C35' C36' 1.520(6) . ? C35' H35C 0.9900 . ? C35' H35D 0.9900 . ? C36' H36D 0.9800 . ? C36' H36E 0.9800 . ? C36' H36F 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Sm1 O5 77.74(7) . . ? O1 Sm1 O3 135.93(6) . . ? O5 Sm1 O3 74.46(7) . . ? O1 Sm1 O10 126.79(7) . . ? O5 Sm1 O10 91.98(7) . . ? O3 Sm1 O10 87.91(7) . . ? O1 Sm1 O7 78.52(7) . . ? O5 Sm1 O7 126.58(7) . . ? O3 Sm1 O7 91.42(7) . . ? O10 Sm1 O7 139.65(6) . . ? O1 Sm1 O9 73.40(7) . . ? O5 Sm1 O9 77.75(7) . . ? O3 Sm1 O9 130.95(7) . . ? O10 Sm1 O9 53.45(7) . . ? O7 Sm1 O9 137.34(7) . . ? O1 Sm1 N2 78.83(7) . . ? O5 Sm1 N2 144.68(7) . . ? O3 Sm1 N2 139.18(7) . . ? O10 Sm1 N2 81.35(7) . . ? O7 Sm1 N2 73.13(7) . . ? O9 Sm1 N2 70.43(7) . . ? O1 Sm1 N1 134.10(7) . . ? O5 Sm1 N1 147.75(7) . . ? O3 Sm1 N1 76.50(7) . . ? O10 Sm1 N1 73.16(7) . . ? O7 Sm1 N1 67.51(7) . . ? O9 Sm1 N1 112.35(7) . . ? N2 Sm1 N1 62.69(7) . . ? O1 Sm1 O8 68.61(6) . . ? O5 Sm1 O8 76.78(6) . . ? O3 Sm1 O8 72.17(6) . . ? O10 Sm1 O8 159.05(6) . . ? O7 Sm1 O8 50.03(6) . . ? O9 Sm1 O8 137.74(6) . . ? N2 Sm1 O8 117.94(7) . . ? N1 Sm1 O8 107.21(6) . . ? O1 Sm1 C37 99.73(8) . . ? O5 Sm1 C37 85.00(7) . . ? O3 Sm1 C37 111.01(8) . . ? O10 Sm1 C37 27.07(7) . . ? O7 Sm1 C37 146.11(7) . . ? O9 Sm1 C37 26.40(7) . . ? N2 Sm1 C37 73.36(8) . . ? N1 Sm1 C37 92.60(8) . . ? O8 Sm1 C37 160.00(7) . . ? O1 Sm1 C28 69.76(7) . . ? O5 Sm1 C28 101.97(7) . . ? O3 Sm1 C28 83.34(7) . . ? O10 Sm1 C28 160.85(7) . . ? O7 Sm1 C28 24.62(7) . . ? O9 Sm1 C28 142.23(7) . . ? N2 Sm1 C28 94.22(8) . . ? N1 Sm1 C28 88.21(7) . . ? O8 Sm1 C28 25.60(7) . . ? C37 Sm1 C28 165.42(8) . . ? O1 Sm1 Sm2 68.11(5) . . ? O5 Sm1 Sm2 41.15(5) . . ? O3 Sm1 Sm2 68.40(5) . . ? O10 Sm1 Sm2 130.67(5) . . ? O7 Sm1 Sm2 85.56(4) . . ? O9 Sm1 Sm2 111.94(4) . . ? N2 Sm1 Sm2 143.66(5) . . ? N1 Sm1 Sm2 134.88(5) . . ? O8 Sm1 Sm2 35.64(4) . . ? C37 Sm1 Sm2 125.67(6) . . ? C28 Sm1 Sm2 60.96(6) . . ? O2 Sm2 O4 135.88(6) . . ? O2 Sm2 O8 73.68(7) . . ? O4 Sm2 O8 78.16(7) . . ? O2 Sm2 O12 87.25(7) . . ? O4 Sm2 O12 125.84(7) . . ? O8 Sm2 O12 89.16(7) . . ? O2 Sm2 O6 91.03(7) . . ? O4 Sm2 O6 79.91(7) . . ? O8 Sm2 O6 127.53(7) . . ? O12 Sm2 O6 141.04(6) . . ? O2 Sm2 O11 131.28(7) . . ? O4 Sm2 O11 72.41(7) . . ? O8 Sm2 O11 77.80(7) . . ? O12 Sm2 O11 53.44(7) . . ? O6 Sm2 O11 137.38(7) . . ? O2 Sm2 N3 137.65(7) . . ? O4 Sm2 N3 80.78(7) . . ? O8 Sm2 N3 146.42(7) . . ? O12 Sm2 N3 82.30(7) . . ? O6 Sm2 N3 73.06(7) . . ? O11 Sm2 N3 71.03(7) . . ? O2 Sm2 N4 75.15(7) . . ? O4 Sm2 N4 137.00(7) . . ? O8 Sm2 N4 144.64(7) . . ? O12 Sm2 N4 73.02(7) . . ? O6 Sm2 N4 68.96(7) . . ? O11 Sm2 N4 112.02(7) . . ? N3 Sm2 N4 62.54(7) . . ? O2 Sm2 O5 72.79(6) . . ? O4 Sm2 O5 68.34(6) . . ? O8 Sm2 O5 77.39(6) . . ? O12 Sm2 O5 158.33(7) . . ? O6 Sm2 O5 50.21(6) . . ? O11 Sm2 O5 136.88(6) . . ? N3 Sm2 O5 118.12(7) . . ? N4 Sm2 O5 108.67(7) . . ? O2 Sm2 C46 110.39(8) . . ? O4 Sm2 C46 98.88(8) . . ? O8 Sm2 C46 82.95(7) . . ? O12 Sm2 C46 26.97(7) . . ? O6 Sm2 C46 147.60(7) . . ? O11 Sm2 C46 26.47(7) . . ? N3 Sm2 C46 74.78(8) . . ? N4 Sm2 C46 92.65(8) . . ? O5 Sm2 C46 158.32(7) . . ? O2 Sm2 C19 82.49(7) . . ? O4 Sm2 C19 71.43(7) . . ? O8 Sm2 C19 102.85(7) . . ? O12 Sm2 C19 161.24(7) . . ? O6 Sm2 C19 24.68(7) . . ? O11 Sm2 C19 142.80(7) . . ? N3 Sm2 C19 94.77(8) . . ? N4 Sm2 C19 89.14(7) . . ? O5 Sm2 C19 25.59(7) . . ? C46 Sm2 C19 167.03(8) . . ? O2 Sm2 Sm1 68.36(4) . . ? O4 Sm2 Sm1 67.96(5) . . ? O8 Sm2 Sm1 41.81(5) . . ? O12 Sm2 Sm1 128.79(5) . . ? O6 Sm2 Sm1 85.76(4) . . ? O11 Sm2 Sm1 111.84(5) . . ? N3 Sm2 Sm1 144.92(5) . . ? N4 Sm2 Sm1 134.86(5) . . ? O5 Sm2 Sm1 35.58(4) . . ? C46 Sm2 Sm1 124.16(6) . . ? C19 Sm2 Sm1 61.08(5) . . ? C1 O1 Sm1 136.75(18) . . ? C1 O2 Sm2 137.60(18) . . ? C10 O3 Sm1 137.25(18) . . ? C10 O4 Sm2 135.94(18) . . ? C19 O5 Sm1 167.28(19) . . ? C19 O5 Sm2 88.01(16) . . ? Sm1 O5 Sm2 103.27(7) . . ? C19 O6 Sm2 100.25(17) . . ? C28 O7 Sm1 100.85(15) . . ? C28 O8 Sm2 165.98(18) . . ? C28 O8 Sm1 86.86(15) . . ? Sm2 O8 Sm1 102.55(7) . . ? C37 O9 Sm1 91.67(17) . . ? C37 O10 Sm1 93.58(17) . . ? C46 O11 Sm2 92.62(17) . . ? C46 O12 Sm2 92.84(17) . . ? C55 N1 C66 118.0(2) . . ? C55 N1 Sm1 123.07(19) . . ? C66 N1 Sm1 118.66(18) . . ? C64 N2 C65 117.8(3) . . ? C64 N2 Sm1 121.45(19) . . ? C65 N2 Sm1 120.47(18) . . ? C67 N3 C78 117.9(3) . . ? C67 N3 Sm2 121.1(2) . . ? C78 N3 Sm2 120.68(19) . . ? C76 N4 C77 117.5(3) . . ? C76 N4 Sm2 123.5(2) . . ? C77 N4 Sm2 118.83(18) . . ? O1 C1 O2 125.1(3) . . ? O1 C1 C2 117.1(3) . . ? O2 C1 C2 117.8(3) . . ? C3 C2 C7 118.8(3) . . ? C3 C2 C1 120.4(3) . . ? C7 C2 C1 120.8(3) . . ? C4 C3 C2 120.3(3) . . ? C4 C3 H3 119.8 . . ? C2 C3 H3 119.8 . . ? C3 C4 C5 121.2(3) . . ? C3 C4 H4 119.4 . . ? C5 C4 H4 119.4 . . ? C6 C5 C4 118.1(3) . . ? C6 C5 C8 121.0(3) . . ? C4 C5 C8 120.9(3) . . ? C5 C6 C7 121.2(3) . . ? C5 C6 H6 119.4 . . ? C7 C6 H6 119.4 . . ? C6 C7 C2 120.4(3) . . ? C6 C7 H7 119.8 . . ? C2 C7 H7 119.8 . . ? C9 C8 C5 114.8(3) . . ? C9 C8 H8A 108.6 . . ? C5 C8 H8A 108.6 . . ? C9 C8 H8B 108.6 . . ? C5 C8 H8B 108.6 . . ? H8A C8 H8B 107.5 . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? O4 C10 O3 125.3(3) . . ? O4 C10 C11 117.1(3) . . ? O3 C10 C11 117.6(3) . . ? C12 C11 C16 118.3(3) . . ? C12 C11 C10 121.4(3) . . ? C16 C11 C10 120.2(3) . . ? C13 C12 C11 120.9(3) . . ? C13 C12 H12 119.6 . . ? C11 C12 H12 119.6 . . ? C12 C13 C14 121.0(3) . . ? C12 C13 H13 119.5 . . ? C14 C13 H13 119.5 . . ? C15 C14 C13 117.8(3) . . ? C15 C14 C17 122.0(3) . . ? C13 C14 C17 120.2(3) . . ? C16 C15 C14 121.3(3) . . ? C16 C15 H15 119.3 . . ? C14 C15 H15 119.3 . . ? C15 C16 C11 120.6(3) . . ? C15 C16 H16 119.7 . . ? C11 C16 H16 119.7 . . ? C14 C17 C18 112.3(3) . . ? C14 C17 H17A 109.1 . . ? C18 C17 H17A 109.1 . . ? C14 C17 H17B 109.1 . . ? C18 C17 H17B 109.1 . . ? H17A C17 H17B 107.9 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? O6 C19 O5 121.3(3) . . ? O6 C19 C20 119.3(3) . . ? O5 C19 C20 119.5(3) . . ? O6 C19 Sm2 55.07(15) . . ? O5 C19 Sm2 66.40(15) . . ? C20 C19 Sm2 173.1(2) . . ? C21 C20 C25 118.8(3) . . ? C21 C20 C19 119.3(3) . . ? C25 C20 C19 121.7(3) . . ? C22 C21 C20 120.7(3) . . ? C22 C21 H21 119.7 . . ? C20 C21 H21 119.7 . . ? C21 C22 C23 120.6(3) . . ? C21 C22 H22 119.7 . . ? C23 C22 H22 119.7 . . ? C22 C23 C24 118.1(3) . . ? C22 C23 C26 121.0(3) . . ? C24 C23 C26 120.9(3) . . ? C25 C24 C23 121.7(3) . . ? C25 C24 H24 119.2 . . ? C23 C24 H24 119.2 . . ? C24 C25 C20 120.0(3) . . ? C24 C25 H25 120.0 . . ? C20 C25 H25 120.0 . . ? C23 C26 C27 112.8(3) . . ? C23 C26 H26A 109.0 . . ? C27 C26 H26A 109.0 . . ? C23 C26 H26B 109.0 . . ? C27 C26 H26B 109.0 . . ? H26A C26 H26B 107.8 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? O9 C37 O10 121.2(3) . . ? O9 C37 C38 120.4(3) . . ? O10 C37 C38 118.4(3) . . ? O9 C37 Sm1 61.93(15) . . ? O10 C37 Sm1 59.35(15) . . ? C38 C37 Sm1 175.8(2) . . ? C39 C38 C43 118.8(3) . . ? C39 C38 C37 120.2(3) . . ? C43 C38 C37 121.0(3) . . ? C40 C39 C38 120.9(3) . . ? C40 C39 H39 119.6 . . ? C38 C39 H39 119.6 . . ? C39 C40 C41 120.6(3) . . ? C39 C40 H40 119.7 . . ? C41 C40 H40 119.7 . . ? C40 C41 C42 118.7(3) . . ? C40 C41 C44 121.0(3) . . ? C42 C41 C44 120.2(3) . . ? C41 C42 C43 121.1(3) . . ? C41 C42 H42 119.5 . . ? C43 C42 H42 119.5 . . ? C42 C43 C38 119.9(3) . . ? C42 C43 H43 120.1 . . ? C38 C43 H43 120.1 . . ? C41 C44 C45 111.4(3) . . ? C41 C44 H44A 109.3 . . ? C45 C44 H44A 109.3 . . ? C41 C44 H44B 109.3 . . ? C45 C44 H44B 109.3 . . ? H44A C44 H44B 108.0 . . ? C44 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C44 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? O11 C46 O12 121.1(3) . . ? O11 C46 C47 119.5(3) . . ? O12 C46 C47 119.4(3) . . ? O11 C46 Sm2 60.91(15) . . ? O12 C46 Sm2 60.20(15) . . ? C47 C46 Sm2 178.8(2) . . ? C48 C47 C52 118.7(3) . . ? C48 C47 C46 119.9(3) . . ? C52 C47 C46 121.5(3) . . ? C49 C48 C47 120.8(3) . . ? C49 C48 H48 119.6 . . ? C47 C48 H48 119.6 . . ? C50 C49 C48 120.7(3) . . ? C50 C49 H49 119.7 . . ? C48 C49 H49 119.7 . . ? C49 C50 C51 118.7(3) . . ? C49 C50 C53 120.8(3) . . ? C51 C50 C53 120.5(3) . . ? C52 C51 C50 120.9(3) . . ? C52 C51 H51 119.6 . . ? C50 C51 H51 119.6 . . ? C51 C52 C47 120.2(3) . . ? C51 C52 H52 119.9 . . ? C47 C52 H52 119.9 . . ? C50 C53 C54 111.2(3) . . ? C50 C53 H53A 109.4 . . ? C54 C53 H53A 109.4 . . ? C50 C53 H53B 109.4 . . ? C54 C53 H53B 109.4 . . ? H53A C53 H53B 108.0 . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? N1 C55 C56 124.2(3) . . ? N1 C55 H55 117.9 . . ? C56 C55 H55 117.9 . . ? C57 C56 C55 118.5(3) . . ? C57 C56 H56 120.8 . . ? C55 C56 H56 120.8 . . ? C56 C57 C58 119.6(3) . . ? C56 C57 H57 120.2 . . ? C58 C57 H57 120.2 . . ? C57 C58 C66 117.8(3) . . ? C57 C58 C59 123.0(3) . . ? C66 C58 C59 119.2(3) . . ? C60 C59 C58 121.6(3) . . ? C60 C59 H59 119.2 . . ? C58 C59 H59 119.2 . . ? C59 C60 C61 120.6(3) . . ? C59 C60 H60 119.7 . . ? C61 C60 H60 119.7 . . ? C62 C61 C65 118.1(3) . . ? C62 C61 C60 122.4(3) . . ? C65 C61 C60 119.6(3) . . ? C63 C62 C61 119.8(3) . . ? C63 C62 H62 120.1 . . ? C61 C62 H62 120.1 . . ? C62 C63 C64 118.4(3) . . ? C62 C63 H63 120.8 . . ? C64 C63 H63 120.8 . . ? N2 C64 C63 123.9(3) . . ? N2 C64 H64 118.1 . . ? C63 C64 H64 118.1 . . ? N2 C65 C61 122.1(3) . . ? N2 C65 C66 118.3(3) . . ? C61 C65 C66 119.6(3) . . ? N1 C66 C58 121.9(3) . . ? N1 C66 C65 118.7(3) . . ? C58 C66 C65 119.4(3) . . ? N3 C67 C68 124.0(3) . . ? N3 C67 H67 118.0 . . ? C68 C67 H67 118.0 . . ? C69 C68 C67 118.4(3) . . ? C69 C68 H68 120.8 . . ? C67 C68 H68 120.8 . . ? C68 C69 C70 119.6(3) . . ? C68 C69 H69 120.2 . . ? C70 C69 H69 120.2 . . ? C69 C70 C78 118.3(3) . . ? C69 C70 C71 122.6(3) . . ? C78 C70 C71 119.0(3) . . ? C72 C71 C70 121.2(3) . . ? C72 C71 H71 119.4 . . ? C70 C71 H71 119.4 . . ? C71 C72 C73 121.2(3) . . ? C71 C72 H72 119.4 . . ? C73 C72 H72 119.4 . . ? C74 C73 C77 117.4(3) . . ? C74 C73 C72 123.2(3) . . ? C77 C73 C72 119.4(3) . . ? C75 C74 C73 119.9(3) . . ? C75 C74 H74 120.1 . . ? C73 C74 H74 120.1 . . ? C74 C75 C76 118.3(3) . . ? C74 C75 H75 120.9 . . ? C76 C75 H75 120.9 . . ? N4 C76 C75 124.6(3) . . ? N4 C76 H76 117.7 . . ? C75 C76 H76 117.7 . . ? N4 C77 C73 122.3(3) . . ? N4 C77 C78 118.2(3) . . ? C73 C77 C78 119.4(3) . . ? N3 C78 C70 121.8(3) . . ? N3 C78 C77 118.5(3) . . ? C70 C78 C77 119.7(3) . . ? O7 C28 O8 121.3(2) . . ? O7 C28 C29 118.6(2) . . ? O8 C28 C29 120.0(2) . . ? O7 C28 Sm1 54.53(13) . . ? O8 C28 Sm1 67.53(14) . . ? C29 C28 Sm1 168.0(2) . . ? C34 C29 C30 118.5(3) . . ? C34 C29 C28 119.4(3) . . ? C30 C29 C28 122.0(3) . . ? C31 C30 C29 120.6(3) . . ? C31 C30 H30 119.7 . . ? C29 C30 H30 119.7 . . ? C30 C31 C32 121.6(3) . . ? C30 C31 H31 119.2 . . ? C32 C31 H31 119.2 . . ? C31 C32 C33 117.6(3) . . ? C31 C32 C35 121.7(3) . . ? C33 C32 C35 120.7(3) . . ? C34 C33 C32 121.3(3) . . ? C34 C33 H33 119.4 . . ? C32 C33 H33 119.4 . . ? C33 C34 C29 120.5(3) . . ? C33 C34 H34 119.8 . . ? C29 C34 H34 119.8 . . ? C32 C35 C36 112.3(3) . . ? C32 C35 H35A 109.1 . . ? C36 C35 H35A 109.1 . . ? C32 C35 H35B 109.1 . . ? C36 C35 H35B 109.1 . . ? H35A C35 H35B 107.9 . . ? C31' C30' H30' 119.7 . . ? C30' C31' C32' 121.6(6) . . ? C30' C31' H31' 119.2 . . ? C32' C31' H31' 119.2 . . ? C31' C32' C33' 117.0(5) . . ? C31' C32' C35' 121.6(6) . . ? C33' C32' C35' 120.7(6) . . ? C34' C33' C32' 121.3(6) . . ? C34' C33' H33' 119.4 . . ? C32' C33' H33' 119.4 . . ? C33' C34' H34' 119.7 . . ? C32' C35' C36' 112.4(6) . . ? C32' C35' H35C 109.1 . . ? C36' C35' H35C 109.1 . . ? C32' C35' H35D 109.1 . . ? C36' C35' H35D 109.1 . . ? H35C C35' H35D 107.9 . . ? C35' C36' H36D 109.5 . . ? C35' C36' H36E 109.5 . . ? H36D C36' H36E 109.5 . . ? C35' C36' H36F 109.5 . . ? H36D C36' H36F 109.5 . . ? H36E C36' H36F 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 Sm1 Sm2 O2 -6.00(8) . . . . ? O5 Sm1 Sm2 O2 90.43(9) . . . . ? O3 Sm1 Sm2 O2 -178.70(7) . . . . ? O10 Sm1 Sm2 O2 114.38(8) . . . . ? O7 Sm1 Sm2 O2 -85.40(7) . . . . ? O9 Sm1 Sm2 O2 54.41(7) . . . . ? N2 Sm1 Sm2 O2 -32.05(10) . . . . ? N1 Sm1 Sm2 O2 -137.17(9) . . . . ? O8 Sm1 Sm2 O2 -89.44(9) . . . . ? C37 Sm1 Sm2 O2 80.32(9) . . . . ? C28 Sm1 Sm2 O2 -84.27(8) . . . . ? O1 Sm1 Sm2 O4 -179.63(7) . . . . ? O5 Sm1 Sm2 O4 -83.20(9) . . . . ? O3 Sm1 Sm2 O4 7.68(7) . . . . ? O10 Sm1 Sm2 O4 -59.25(8) . . . . ? O7 Sm1 Sm2 O4 100.97(7) . . . . ? O9 Sm1 Sm2 O4 -119.22(7) . . . . ? N2 Sm1 Sm2 O4 154.32(10) . . . . ? N1 Sm1 Sm2 O4 49.20(9) . . . . ? O8 Sm1 Sm2 O4 96.93(9) . . . . ? C37 Sm1 Sm2 O4 -93.31(9) . . . . ? C28 Sm1 Sm2 O4 102.10(8) . . . . ? O1 Sm1 Sm2 O8 83.44(9) . . . . ? O5 Sm1 Sm2 O8 179.87(10) . . . . ? O3 Sm1 Sm2 O8 -89.25(9) . . . . ? O10 Sm1 Sm2 O8 -156.18(10) . . . . ? O7 Sm1 Sm2 O8 4.04(9) . . . . ? O9 Sm1 Sm2 O8 143.85(9) . . . . ? N2 Sm1 Sm2 O8 57.39(12) . . . . ? N1 Sm1 Sm2 O8 -47.73(10) . . . . ? C37 Sm1 Sm2 O8 169.76(10) . . . . ? C28 Sm1 Sm2 O8 5.17(10) . . . . ? O1 Sm1 Sm2 O12 61.35(8) . . . . ? O5 Sm1 Sm2 O12 157.79(9) . . . . ? O3 Sm1 Sm2 O12 -111.34(8) . . . . ? O10 Sm1 Sm2 O12 -178.26(8) . . . . ? O7 Sm1 Sm2 O12 -18.05(8) . . . . ? O9 Sm1 Sm2 O12 121.76(8) . . . . ? N2 Sm1 Sm2 O12 35.31(11) . . . . ? N1 Sm1 Sm2 O12 -69.82(9) . . . . ? O8 Sm1 Sm2 O12 -22.09(9) . . . . ? C37 Sm1 Sm2 O12 147.68(10) . . . . ? C28 Sm1 Sm2 O12 -16.92(9) . . . . ? O1 Sm1 Sm2 O6 -98.81(7) . . . . ? O5 Sm1 Sm2 O6 -2.37(9) . . . . ? O3 Sm1 Sm2 O6 88.50(7) . . . . ? O10 Sm1 Sm2 O6 21.58(8) . . . . ? O7 Sm1 Sm2 O6 -178.21(6) . . . . ? O9 Sm1 Sm2 O6 -38.40(7) . . . . ? N2 Sm1 Sm2 O6 -124.85(10) . . . . ? N1 Sm1 Sm2 O6 130.03(9) . . . . ? O8 Sm1 Sm2 O6 177.76(9) . . . . ? C37 Sm1 Sm2 O6 -12.48(9) . . . . ? C28 Sm1 Sm2 O6 -177.07(8) . . . . ? O1 Sm1 Sm2 O11 121.27(7) . . . . ? O5 Sm1 Sm2 O11 -142.29(9) . . . . ? O3 Sm1 Sm2 O11 -51.42(7) . . . . ? O10 Sm1 Sm2 O11 -118.35(8) . . . . ? O7 Sm1 Sm2 O11 41.87(7) . . . . ? O9 Sm1 Sm2 O11 -178.32(7) . . . . ? N2 Sm1 Sm2 O11 95.23(10) . . . . ? N1 Sm1 Sm2 O11 -9.90(9) . . . . ? O8 Sm1 Sm2 O11 37.83(9) . . . . ? C37 Sm1 Sm2 O11 -152.41(9) . . . . ? C28 Sm1 Sm2 O11 43.00(8) . . . . ? O1 Sm1 Sm2 N3 -150.94(11) . . . . ? O5 Sm1 Sm2 N3 -54.50(12) . . . . ? O3 Sm1 Sm2 N3 36.37(11) . . . . ? O10 Sm1 Sm2 N3 -30.55(11) . . . . ? O7 Sm1 Sm2 N3 129.66(11) . . . . ? O9 Sm1 Sm2 N3 -90.53(11) . . . . ? N2 Sm1 Sm2 N3 -176.98(13) . . . . ? N1 Sm1 Sm2 N3 77.89(12) . . . . ? O8 Sm1 Sm2 N3 125.63(12) . . . . ? C37 Sm1 Sm2 N3 -64.61(12) . . . . ? C28 Sm1 Sm2 N3 130.79(11) . . . . ? O1 Sm1 Sm2 N4 -44.38(9) . . . . ? O5 Sm1 Sm2 N4 52.05(11) . . . . ? O3 Sm1 Sm2 N4 142.92(9) . . . . ? O10 Sm1 Sm2 N4 76.00(10) . . . . ? O7 Sm1 Sm2 N4 -123.78(9) . . . . ? O9 Sm1 Sm2 N4 16.03(9) . . . . ? N2 Sm1 Sm2 N4 -70.43(12) . . . . ? N1 Sm1 Sm2 N4 -175.55(10) . . . . ? O8 Sm1 Sm2 N4 -127.82(11) . . . . ? C37 Sm1 Sm2 N4 41.94(11) . . . . ? C28 Sm1 Sm2 N4 -122.65(10) . . . . ? O1 Sm1 Sm2 O5 -96.44(9) . . . . ? O3 Sm1 Sm2 O5 90.87(9) . . . . ? O10 Sm1 Sm2 O5 23.95(10) . . . . ? O7 Sm1 Sm2 O5 -175.84(9) . . . . ? O9 Sm1 Sm2 O5 -36.03(9) . . . . ? N2 Sm1 Sm2 O5 -122.48(12) . . . . ? N1 Sm1 Sm2 O5 132.40(10) . . . . ? O8 Sm1 Sm2 O5 -179.87(10) . . . . ? C37 Sm1 Sm2 O5 -10.11(10) . . . . ? C28 Sm1 Sm2 O5 -174.70(9) . . . . ? O1 Sm1 Sm2 C46 94.58(9) . . . . ? O5 Sm1 Sm2 C46 -168.98(10) . . . . ? O3 Sm1 Sm2 C46 -78.11(9) . . . . ? O10 Sm1 Sm2 C46 -145.03(10) . . . . ? O7 Sm1 Sm2 C46 15.18(9) . . . . ? O9 Sm1 Sm2 C46 154.99(9) . . . . ? N2 Sm1 Sm2 C46 68.54(12) . . . . ? N1 Sm1 Sm2 C46 -36.58(11) . . . . ? O8 Sm1 Sm2 C46 11.15(11) . . . . ? C37 Sm1 Sm2 C46 -179.09(10) . . . . ? C28 Sm1 Sm2 C46 16.31(10) . . . . ? O1 Sm1 Sm2 C19 -99.36(8) . . . . ? O5 Sm1 Sm2 C19 -2.92(10) . . . . ? O3 Sm1 Sm2 C19 87.95(8) . . . . ? O10 Sm1 Sm2 C19 21.03(9) . . . . ? O7 Sm1 Sm2 C19 -178.76(8) . . . . ? O9 Sm1 Sm2 C19 -38.95(8) . . . . ? N2 Sm1 Sm2 C19 -125.40(11) . . . . ? N1 Sm1 Sm2 C19 129.48(10) . . . . ? O8 Sm1 Sm2 C19 177.21(10) . . . . ? C37 Sm1 Sm2 C19 -13.03(10) . . . . ? C28 Sm1 Sm2 C19 -177.62(8) . . . . ? O5 Sm1 O1 C1 -21.3(3) . . . . ? O3 Sm1 O1 C1 30.5(3) . . . . ? O10 Sm1 O1 C1 -104.5(3) . . . . ? O7 Sm1 O1 C1 110.5(3) . . . . ? O9 Sm1 O1 C1 -101.9(3) . . . . ? N2 Sm1 O1 C1 -174.6(3) . . . . ? N1 Sm1 O1 C1 152.8(2) . . . . ? O8 Sm1 O1 C1 59.2(3) . . . . ? C37 Sm1 O1 C1 -103.9(3) . . . . ? C28 Sm1 O1 C1 86.6(3) . . . . ? Sm2 Sm1 O1 C1 20.7(3) . . . . ? O4 Sm2 O2 C1 7.4(3) . . . . ? O8 Sm2 O2 C1 -45.1(3) . . . . ? O12 Sm2 O2 C1 -135.0(3) . . . . ? O6 Sm2 O2 C1 83.9(3) . . . . ? O11 Sm2 O2 C1 -101.7(3) . . . . ? N3 Sm2 O2 C1 149.5(3) . . . . ? N4 Sm2 O2 C1 151.8(3) . . . . ? O5 Sm2 O2 C1 36.4(3) . . . . ? C46 Sm2 O2 C1 -120.9(3) . . . . ? C19 Sm2 O2 C1 60.7(3) . . . . ? Sm1 Sm2 O2 C1 -1.1(3) . . . . ? O1 Sm1 O3 C10 -10.9(3) . . . . ? O5 Sm1 O3 C10 42.0(3) . . . . ? O10 Sm1 O3 C10 134.6(3) . . . . ? O7 Sm1 O3 C10 -85.8(3) . . . . ? O9 Sm1 O3 C10 99.8(3) . . . . ? N2 Sm1 O3 C10 -151.2(2) . . . . ? N1 Sm1 O3 C10 -152.2(3) . . . . ? O8 Sm1 O3 C10 -38.8(3) . . . . ? C37 Sm1 O3 C10 120.2(3) . . . . ? C28 Sm1 O3 C10 -62.5(3) . . . . ? Sm2 Sm1 O3 C10 -1.1(3) . . . . ? O2 Sm2 O4 C10 -32.3(3) . . . . ? O8 Sm2 O4 C10 18.8(3) . . . . ? O12 Sm2 O4 C10 99.0(3) . . . . ? O6 Sm2 O4 C10 -113.2(3) . . . . ? O11 Sm2 O4 C10 99.6(3) . . . . ? N3 Sm2 O4 C10 172.5(3) . . . . ? N4 Sm2 O4 C10 -156.7(2) . . . . ? O5 Sm2 O4 C10 -62.2(3) . . . . ? C46 Sm2 O4 C10 99.6(3) . . . . ? C19 Sm2 O4 C10 -89.3(3) . . . . ? Sm1 Sm2 O4 C10 -23.7(2) . . . . ? O1 Sm1 O5 C19 -137.3(8) . . . . ? O3 Sm1 O5 C19 77.3(8) . . . . ? O10 Sm1 O5 C19 -10.0(8) . . . . ? O7 Sm1 O5 C19 157.2(8) . . . . ? O9 Sm1 O5 C19 -61.9(8) . . . . ? N2 Sm1 O5 C19 -87.8(9) . . . . ? N1 Sm1 O5 C19 50.8(9) . . . . ? O8 Sm1 O5 C19 152.1(9) . . . . ? C37 Sm1 O5 C19 -36.2(8) . . . . ? C28 Sm1 O5 C19 156.8(8) . . . . ? Sm2 Sm1 O5 C19 152.1(9) . . . . ? O1 Sm1 O5 Sm2 70.66(7) . . . . ? O3 Sm1 O5 Sm2 -74.78(7) . . . . ? O10 Sm1 O5 Sm2 -162.06(7) . . . . ? O7 Sm1 O5 Sm2 5.17(11) . . . . ? O9 Sm1 O5 Sm2 146.06(8) . . . . ? N2 Sm1 O5 Sm2 120.15(11) . . . . ? N1 Sm1 O5 Sm2 -101.30(13) . . . . ? O8 Sm1 O5 Sm2 0.08(6) . . . . ? C37 Sm1 O5 Sm2 171.77(8) . . . . ? C28 Sm1 O5 Sm2 4.73(8) . . . . ? O2 Sm2 O5 C19 109.26(16) . . . . ? O4 Sm2 O5 C19 -92.05(16) . . . . ? O8 Sm2 O5 C19 -174.16(17) . . . . ? O12 Sm2 O5 C19 132.97(19) . . . . ? O6 Sm2 O5 C19 2.85(15) . . . . ? O11 Sm2 O5 C19 -117.92(16) . . . . ? N3 Sm2 O5 C19 -26.12(18) . . . . ? N4 Sm2 O5 C19 42.08(17) . . . . ? C46 Sm2 O5 C19 -148.7(2) . . . . ? Sm1 Sm2 O5 C19 -174.07(19) . . . . ? O2 Sm2 O5 Sm1 -76.67(8) . . . . ? O4 Sm2 O5 Sm1 82.02(8) . . . . ? O8 Sm2 O5 Sm1 -0.09(7) . . . . ? O12 Sm2 O5 Sm1 -52.95(19) . . . . ? O6 Sm2 O5 Sm1 176.92(11) . . . . ? O11 Sm2 O5 Sm1 56.15(12) . . . . ? N3 Sm2 O5 Sm1 147.96(7) . . . . ? N4 Sm2 O5 Sm1 -143.84(7) . . . . ? C46 Sm2 O5 Sm1 25.3(2) . . . . ? C19 Sm2 O5 Sm1 174.07(19) . . . . ? O2 Sm2 O6 C19 -69.36(17) . . . . ? O4 Sm2 O6 C19 67.19(17) . . . . ? O8 Sm2 O6 C19 0.7(2) . . . . ? O12 Sm2 O6 C19 -156.27(16) . . . . ? O11 Sm2 O6 C19 116.90(17) . . . . ? N3 Sm2 O6 C19 150.53(18) . . . . ? N4 Sm2 O6 C19 -143.00(18) . . . . ? O5 Sm2 O6 C19 -2.95(15) . . . . ? C46 Sm2 O6 C19 157.90(18) . . . . ? Sm1 Sm2 O6 C19 -1.15(16) . . . . ? O1 Sm1 O7 C28 -66.17(17) . . . . ? O5 Sm1 O7 C28 -1.0(2) . . . . ? O3 Sm1 O7 C28 70.58(17) . . . . ? O10 Sm1 O7 C28 159.02(16) . . . . ? O9 Sm1 O7 C28 -115.58(17) . . . . ? N2 Sm1 O7 C28 -147.83(18) . . . . ? N1 Sm1 O7 C28 145.33(18) . . . . ? O8 Sm1 O7 C28 5.44(15) . . . . ? C37 Sm1 O7 C28 -156.57(17) . . . . ? Sm2 Sm1 O7 C28 2.37(16) . . . . ? O2 Sm2 O8 C28 -55.7(8) . . . . ? O4 Sm2 O8 C28 158.6(8) . . . . ? O12 Sm2 O8 C28 31.6(8) . . . . ? O6 Sm2 O8 C28 -134.1(7) . . . . ? O11 Sm2 O8 C28 84.3(8) . . . . ? N3 Sm2 O8 C28 106.3(8) . . . . ? N4 Sm2 O8 C28 -26.7(8) . . . . ? O5 Sm2 O8 C28 -131.2(8) . . . . ? C46 Sm2 O8 C28 58.0(8) . . . . ? C19 Sm2 O8 C28 -133.8(8) . . . . ? Sm1 Sm2 O8 C28 -131.3(8) . . . . ? O2 Sm2 O8 Sm1 75.57(7) . . . . ? O4 Sm2 O8 Sm1 -70.07(7) . . . . ? O12 Sm2 O8 Sm1 162.96(7) . . . . ? O6 Sm2 O8 Sm1 -2.82(11) . . . . ? O11 Sm2 O8 Sm1 -144.37(8) . . . . ? N3 Sm2 O8 Sm1 -122.36(12) . . . . ? N4 Sm2 O8 Sm1 104.64(12) . . . . ? O5 Sm2 O8 Sm1 0.08(6) . . . . ? C46 Sm2 O8 Sm1 -170.73(9) . . . . ? C19 Sm2 O8 Sm1 -2.51(9) . . . . ? O1 Sm1 O8 C28 87.59(16) . . . . ? O5 Sm1 O8 C28 169.41(17) . . . . ? O3 Sm1 O8 C28 -112.92(16) . . . . ? O10 Sm1 O8 C28 -131.5(2) . . . . ? O7 Sm1 O8 C28 -5.25(15) . . . . ? O9 Sm1 O8 C28 115.04(16) . . . . ? N2 Sm1 O8 C28 23.91(17) . . . . ? N1 Sm1 O8 C28 -43.80(17) . . . . ? C37 Sm1 O8 C28 144.5(2) . . . . ? Sm2 Sm1 O8 C28 169.50(19) . . . . ? O1 Sm1 O8 Sm2 -81.91(8) . . . . ? O5 Sm1 O8 Sm2 -0.09(7) . . . . ? O3 Sm1 O8 Sm2 77.59(8) . . . . ? O10 Sm1 O8 Sm2 58.98(19) . . . . ? O7 Sm1 O8 Sm2 -174.74(11) . . . . ? O9 Sm1 O8 Sm2 -54.45(12) . . . . ? N2 Sm1 O8 Sm2 -145.59(7) . . . . ? N1 Sm1 O8 Sm2 146.71(7) . . . . ? C37 Sm1 O8 Sm2 -25.0(2) . . . . ? C28 Sm1 O8 Sm2 -169.50(19) . . . . ? O1 Sm1 O9 C37 -175.63(18) . . . . ? O5 Sm1 O9 C37 103.69(17) . . . . ? O3 Sm1 O9 C37 47.15(19) . . . . ? O10 Sm1 O9 C37 1.86(16) . . . . ? O7 Sm1 O9 C37 -124.68(17) . . . . ? N2 Sm1 O9 C37 -91.87(17) . . . . ? N1 Sm1 O9 C37 -44.14(18) . . . . ? O8 Sm1 O9 C37 157.76(15) . . . . ? C28 Sm1 O9 C37 -162.52(16) . . . . ? Sm2 Sm1 O9 C37 127.02(16) . . . . ? O1 Sm1 O10 C37 1.20(19) . . . . ? O5 Sm1 O10 C37 -74.96(17) . . . . ? O3 Sm1 O10 C37 -149.32(17) . . . . ? O7 Sm1 O10 C37 120.95(17) . . . . ? O9 Sm1 O10 C37 -1.81(16) . . . . ? N2 Sm1 O10 C37 70.18(17) . . . . ? N1 Sm1 O10 C37 134.15(18) . . . . ? O8 Sm1 O10 C37 -131.6(2) . . . . ? C28 Sm1 O10 C37 148.0(2) . . . . ? Sm2 Sm1 O10 C37 -90.46(17) . . . . ? O2 Sm2 O11 C46 -43.7(2) . . . . ? O4 Sm2 O11 C46 179.93(18) . . . . ? O8 Sm2 O11 C46 -98.79(18) . . . . ? O12 Sm2 O11 C46 -0.63(16) . . . . ? O6 Sm2 O11 C46 127.95(17) . . . . ? N3 Sm2 O11 C46 93.88(18) . . . . ? N4 Sm2 O11 C46 45.56(18) . . . . ? O5 Sm2 O11 C46 -154.89(15) . . . . ? C19 Sm2 O11 C46 165.97(16) . . . . ? Sm1 Sm2 O11 C46 -123.52(16) . . . . ? O2 Sm2 O12 C46 149.71(17) . . . . ? O4 Sm2 O12 C46 1.29(19) . . . . ? O8 Sm2 O12 C46 76.00(17) . . . . ? O6 Sm2 O12 C46 -122.05(17) . . . . ? O11 Sm2 O12 C46 0.62(16) . . . . ? N3 Sm2 O12 C46 -71.43(17) . . . . ? N4 Sm2 O12 C46 -134.99(18) . . . . ? O5 Sm2 O12 C46 127.1(2) . . . . ? C19 Sm2 O12 C46 -153.5(2) . . . . ? Sm1 Sm2 O12 C46 90.52(17) . . . . ? O1 Sm1 N1 C55 -146.3(2) . . . . ? O5 Sm1 N1 C55 22.8(3) . . . . ? O3 Sm1 N1 C55 -3.5(2) . . . . ? O10 Sm1 N1 C55 88.4(2) . . . . ? O7 Sm1 N1 C55 -100.8(2) . . . . ? O9 Sm1 N1 C55 125.6(2) . . . . ? N2 Sm1 N1 C55 177.2(2) . . . . ? O8 Sm1 N1 C55 -69.7(2) . . . . ? C37 Sm1 N1 C55 107.5(2) . . . . ? C28 Sm1 N1 C55 -87.1(2) . . . . ? Sm2 Sm1 N1 C55 -42.8(3) . . . . ? O1 Sm1 N1 C66 27.4(2) . . . . ? O5 Sm1 N1 C66 -163.53(17) . . . . ? O3 Sm1 N1 C66 170.2(2) . . . . ? O10 Sm1 N1 C66 -97.9(2) . . . . ? O7 Sm1 N1 C66 72.9(2) . . . . ? O9 Sm1 N1 C66 -60.7(2) . . . . ? N2 Sm1 N1 C66 -9.04(19) . . . . ? O8 Sm1 N1 C66 104.0(2) . . . . ? C37 Sm1 N1 C66 -78.8(2) . . . . ? C28 Sm1 N1 C66 86.6(2) . . . . ? Sm2 Sm1 N1 C66 130.88(17) . . . . ? O1 Sm1 N2 C64 27.9(2) . . . . ? O5 Sm1 N2 C64 -21.3(3) . . . . ? O3 Sm1 N2 C64 -179.0(2) . . . . ? O10 Sm1 N2 C64 -102.5(2) . . . . ? O7 Sm1 N2 C64 109.1(2) . . . . ? O9 Sm1 N2 C64 -48.3(2) . . . . ? N1 Sm1 N2 C64 -177.9(3) . . . . ? O8 Sm1 N2 C64 86.2(2) . . . . ? C37 Sm1 N2 C64 -75.9(2) . . . . ? C28 Sm1 N2 C64 96.3(2) . . . . ? Sm2 Sm1 N2 C64 52.4(3) . . . . ? O1 Sm1 N2 C65 -145.4(2) . . . . ? O5 Sm1 N2 C65 165.41(18) . . . . ? O3 Sm1 N2 C65 7.7(3) . . . . ? O10 Sm1 N2 C65 84.3(2) . . . . ? O7 Sm1 N2 C65 -64.1(2) . . . . ? O9 Sm1 N2 C65 138.5(2) . . . . ? N1 Sm1 N2 C65 8.84(19) . . . . ? O8 Sm1 N2 C65 -87.1(2) . . . . ? C37 Sm1 N2 C65 110.8(2) . . . . ? C28 Sm1 N2 C65 -77.0(2) . . . . ? Sm2 Sm1 N2 C65 -120.82(19) . . . . ? O2 Sm2 N3 C67 -179.8(2) . . . . ? O4 Sm2 N3 C67 -25.5(2) . . . . ? O8 Sm2 N3 C67 26.2(3) . . . . ? O12 Sm2 N3 C67 102.9(2) . . . . ? O6 Sm2 N3 C67 -107.7(2) . . . . ? O11 Sm2 N3 C67 49.0(2) . . . . ? N4 Sm2 N3 C67 177.7(3) . . . . ? O5 Sm2 N3 C67 -84.8(2) . . . . ? C46 Sm2 N3 C67 76.4(2) . . . . ? C19 Sm2 N3 C67 -95.8(2) . . . . ? Sm1 Sm2 N3 C67 -52.3(3) . . . . ? O2 Sm2 N3 C78 -6.7(3) . . . . ? O4 Sm2 N3 C78 147.7(2) . . . . ? O8 Sm2 N3 C78 -160.66(18) . . . . ? O12 Sm2 N3 C78 -84.0(2) . . . . ? O6 Sm2 N3 C78 65.5(2) . . . . ? O11 Sm2 N3 C78 -137.9(2) . . . . ? N4 Sm2 N3 C78 -9.2(2) . . . . ? O5 Sm2 N3 C78 88.4(2) . . . . ? C46 Sm2 N3 C78 -110.4(2) . . . . ? C19 Sm2 N3 C78 77.4(2) . . . . ? Sm1 Sm2 N3 C78 120.88(19) . . . . ? O2 Sm2 N4 C76 5.3(2) . . . . ? O4 Sm2 N4 C76 148.9(2) . . . . ? O8 Sm2 N4 C76 -23.5(3) . . . . ? O12 Sm2 N4 C76 -86.3(2) . . . . ? O6 Sm2 N4 C76 102.4(2) . . . . ? O11 Sm2 N4 C76 -123.6(2) . . . . ? N3 Sm2 N4 C76 -176.4(3) . . . . ? O5 Sm2 N4 C76 71.0(2) . . . . ? C46 Sm2 N4 C76 -105.1(2) . . . . ? C19 Sm2 N4 C76 87.8(2) . . . . ? Sm1 Sm2 N4 C76 42.0(3) . . . . ? O2 Sm2 N4 C77 -169.2(2) . . . . ? O4 Sm2 N4 C77 -25.6(2) . . . . ? O8 Sm2 N4 C77 161.96(18) . . . . ? O12 Sm2 N4 C77 99.1(2) . . . . ? O6 Sm2 N4 C77 -72.2(2) . . . . ? O11 Sm2 N4 C77 61.8(2) . . . . ? N3 Sm2 N4 C77 9.09(19) . . . . ? O5 Sm2 N4 C77 -103.6(2) . . . . ? C46 Sm2 N4 C77 80.4(2) . . . . ? C19 Sm2 N4 C77 -86.7(2) . . . . ? Sm1 Sm2 N4 C77 -132.53(18) . . . . ? Sm1 O1 C1 O2 -29.9(4) . . . . ? Sm1 O1 C1 C2 149.3(2) . . . . ? Sm2 O2 C1 O1 15.2(5) . . . . ? Sm2 O2 C1 C2 -164.02(19) . . . . ? O1 C1 C2 C3 -28.0(4) . . . . ? O2 C1 C2 C3 151.2(3) . . . . ? O1 C1 C2 C7 155.5(3) . . . . ? O2 C1 C2 C7 -25.2(4) . . . . ? C7 C2 C3 C4 0.3(5) . . . . ? C1 C2 C3 C4 -176.2(3) . . . . ? C2 C3 C4 C5 0.2(5) . . . . ? C3 C4 C5 C6 -1.1(5) . . . . ? C3 C4 C5 C8 177.5(3) . . . . ? C4 C5 C6 C7 1.4(5) . . . . ? C8 C5 C6 C7 -177.1(3) . . . . ? C5 C6 C7 C2 -0.8(5) . . . . ? C3 C2 C7 C6 0.0(4) . . . . ? C1 C2 C7 C6 176.5(3) . . . . ? C6 C5 C8 C9 -45.5(5) . . . . ? C4 C5 C8 C9 136.0(4) . . . . ? Sm2 O4 C10 O3 32.9(4) . . . . ? Sm2 O4 C10 C11 -147.2(2) . . . . ? Sm1 O3 C10 O4 -14.3(5) . . . . ? Sm1 O3 C10 C11 165.69(19) . . . . ? O4 C10 C11 C12 -156.5(3) . . . . ? O3 C10 C11 C12 23.5(4) . . . . ? O4 C10 C11 C16 26.4(4) . . . . ? O3 C10 C11 C16 -153.6(3) . . . . ? C16 C11 C12 C13 -1.1(4) . . . . ? C10 C11 C12 C13 -178.2(3) . . . . ? C11 C12 C13 C14 1.6(5) . . . . ? C12 C13 C14 C15 -0.7(5) . . . . ? C12 C13 C14 C17 -179.4(3) . . . . ? C13 C14 C15 C16 -0.8(5) . . . . ? C17 C14 C15 C16 177.9(3) . . . . ? C14 C15 C16 C11 1.4(5) . . . . ? C12 C11 C16 C15 -0.4(5) . . . . ? C10 C11 C16 C15 176.8(3) . . . . ? C15 C14 C17 C18 -91.2(4) . . . . ? C13 C14 C17 C18 87.5(4) . . . . ? Sm2 O6 C19 O5 5.6(3) . . . . ? Sm2 O6 C19 C20 -175.3(2) . . . . ? Sm1 O5 C19 O6 -157.9(7) . . . . ? Sm2 O5 C19 O6 -5.0(3) . . . . ? Sm1 O5 C19 C20 23.0(10) . . . . ? Sm2 O5 C19 C20 175.9(2) . . . . ? Sm1 O5 C19 Sm2 -152.8(9) . . . . ? O2 Sm2 C19 O6 109.30(17) . . . . ? O4 Sm2 C19 O6 -106.78(17) . . . . ? O8 Sm2 C19 O6 -179.40(16) . . . . ? O12 Sm2 C19 O6 51.9(3) . . . . ? O11 Sm2 C19 O6 -92.73(19) . . . . ? N3 Sm2 C19 O6 -28.18(17) . . . . ? N4 Sm2 C19 O6 34.17(17) . . . . ? O5 Sm2 C19 O6 174.8(3) . . . . ? C46 Sm2 C19 O6 -63.9(4) . . . . ? Sm1 Sm2 C19 O6 178.69(18) . . . . ? O2 Sm2 C19 O5 -65.45(16) . . . . ? O4 Sm2 C19 O5 78.47(16) . . . . ? O8 Sm2 C19 O5 5.84(17) . . . . ? O12 Sm2 C19 O5 -122.9(2) . . . . ? O6 Sm2 C19 O5 -174.8(3) . . . . ? O11 Sm2 C19 O5 92.52(18) . . . . ? N3 Sm2 C19 O5 157.07(16) . . . . ? N4 Sm2 C19 O5 -140.58(16) . . . . ? C46 Sm2 C19 O5 121.3(3) . . . . ? Sm1 Sm2 C19 O5 3.93(13) . . . . ? O2 Sm2 C19 C20 145.6(16) . . . . ? O4 Sm2 C19 C20 -70.4(16) . . . . ? O8 Sm2 C19 C20 -143.1(16) . . . . ? O12 Sm2 C19 C20 88.2(16) . . . . ? O6 Sm2 C19 C20 36.3(16) . . . . ? O11 Sm2 C19 C20 -56.4(17) . . . . ? N3 Sm2 C19 C20 8.2(16) . . . . ? N4 Sm2 C19 C20 70.5(16) . . . . ? O5 Sm2 C19 C20 -148.9(17) . . . . ? C46 Sm2 C19 C20 -27.6(18) . . . . ? Sm1 Sm2 C19 C20 -145.0(16) . . . . ? O6 C19 C20 C21 -24.8(4) . . . . ? O5 C19 C20 C21 154.3(3) . . . . ? Sm2 C19 C20 C21 -58.6(17) . . . . ? O6 C19 C20 C25 158.9(3) . . . . ? O5 C19 C20 C25 -22.0(4) . . . . ? Sm2 C19 C20 C25 125.1(15) . . . . ? C25 C20 C21 C22 4.1(5) . . . . ? C19 C20 C21 C22 -172.3(3) . . . . ? C20 C21 C22 C23 -1.9(5) . . . . ? C21 C22 C23 C24 -1.5(5) . . . . ? C21 C22 C23 C26 178.0(3) . . . . ? C22 C23 C24 C25 2.8(5) . . . . ? C26 C23 C24 C25 -176.7(3) . . . . ? C23 C24 C25 C20 -0.7(5) . . . . ? C21 C20 C25 C24 -2.8(5) . . . . ? C19 C20 C25 C24 173.5(3) . . . . ? C22 C23 C26 C27 105.5(4) . . . . ? C24 C23 C26 C27 -75.0(4) . . . . ? Sm1 O9 C37 O10 -3.3(3) . . . . ? Sm1 O9 C37 C38 176.0(2) . . . . ? Sm1 O10 C37 O9 3.4(3) . . . . ? Sm1 O10 C37 C38 -175.9(2) . . . . ? O1 Sm1 C37 O9 4.25(17) . . . . ? O5 Sm1 C37 O9 -72.38(17) . . . . ? O3 Sm1 C37 O9 -143.62(16) . . . . ? O10 Sm1 C37 O9 -176.7(3) . . . . ? O7 Sm1 C37 O9 88.1(2) . . . . ? N2 Sm1 C37 O9 79.39(17) . . . . ? N1 Sm1 C37 O9 139.85(17) . . . . ? O8 Sm1 C37 O9 -48.1(3) . . . . ? C28 Sm1 C37 O9 47.0(4) . . . . ? Sm2 Sm1 C37 O9 -65.72(18) . . . . ? O1 Sm1 C37 O10 -179.03(16) . . . . ? O5 Sm1 C37 O10 104.34(16) . . . . ? O3 Sm1 C37 O10 33.10(18) . . . . ? O7 Sm1 C37 O10 -95.2(2) . . . . ? O9 Sm1 C37 O10 176.7(3) . . . . ? N2 Sm1 C37 O10 -103.89(17) . . . . ? N1 Sm1 C37 O10 -43.42(17) . . . . ? O8 Sm1 C37 O10 128.6(2) . . . . ? C28 Sm1 C37 O10 -136.3(3) . . . . ? Sm2 Sm1 C37 O10 111.00(15) . . . . ? O1 Sm1 C37 C38 -121(3) . . . . ? O5 Sm1 C37 C38 163(3) . . . . ? O3 Sm1 C37 C38 91(3) . . . . ? O10 Sm1 C37 C38 58(3) . . . . ? O7 Sm1 C37 C38 -37(3) . . . . ? O9 Sm1 C37 C38 -125(3) . . . . ? N2 Sm1 C37 C38 -46(3) . . . . ? N1 Sm1 C37 C38 15(3) . . . . ? O8 Sm1 C37 C38 -173(3) . . . . ? C28 Sm1 C37 C38 -78(3) . . . . ? Sm2 Sm1 C37 C38 169(3) . . . . ? O9 C37 C38 C39 -2.6(4) . . . . ? O10 C37 C38 C39 176.7(3) . . . . ? Sm1 C37 C38 C39 121(3) . . . . ? O9 C37 C38 C43 176.7(3) . . . . ? O10 C37 C38 C43 -4.0(4) . . . . ? Sm1 C37 C38 C43 -60(3) . . . . ? C43 C38 C39 C40 3.3(5) . . . . ? C37 C38 C39 C40 -177.5(3) . . . . ? C38 C39 C40 C41 0.2(5) . . . . ? C39 C40 C41 C42 -3.7(5) . . . . ? C39 C40 C41 C44 172.2(3) . . . . ? C40 C41 C42 C43 3.7(5) . . . . ? C44 C41 C42 C43 -172.2(3) . . . . ? C41 C42 C43 C38 -0.3(5) . . . . ? C39 C38 C43 C42 -3.2(5) . . . . ? C37 C38 C43 C42 177.5(3) . . . . ? C40 C41 C44 C45 -92.9(4) . . . . ? C42 C41 C44 C45 82.9(4) . . . . ? Sm2 O11 C46 O12 1.1(3) . . . . ? Sm2 O11 C46 C47 -178.7(2) . . . . ? Sm2 O12 C46 O11 -1.1(3) . . . . ? Sm2 O12 C46 C47 178.7(2) . . . . ? O2 Sm2 C46 O11 146.36(16) . . . . ? O4 Sm2 C46 O11 -0.06(17) . . . . ? O8 Sm2 C46 O11 76.73(17) . . . . ? O12 Sm2 C46 O11 178.9(3) . . . . ? O6 Sm2 C46 O11 -85.2(2) . . . . ? N3 Sm2 C46 O11 -77.91(17) . . . . ? N4 Sm2 C46 O11 -138.50(17) . . . . ? O5 Sm2 C46 O11 51.7(3) . . . . ? C19 Sm2 C46 O11 -40.8(4) . . . . ? Sm1 Sm2 C46 O11 69.27(18) . . . . ? O2 Sm2 C46 O12 -32.51(18) . . . . ? O4 Sm2 C46 O12 -178.94(16) . . . . ? O8 Sm2 C46 O12 -102.15(16) . . . . ? O6 Sm2 C46 O12 95.9(2) . . . . ? O11 Sm2 C46 O12 -178.9(3) . . . . ? N3 Sm2 C46 O12 103.21(17) . . . . ? N4 Sm2 C46 O12 42.62(17) . . . . ? O5 Sm2 C46 O12 -127.1(2) . . . . ? C19 Sm2 C46 O12 140.3(3) . . . . ? Sm1 Sm2 C46 O12 -109.61(15) . . . . ? O2 Sm2 C46 C47 -102(11) . . . . ? O4 Sm2 C46 C47 111(11) . . . . ? O8 Sm2 C46 C47 -172(11) . . . . ? O12 Sm2 C46 C47 -70(11) . . . . ? O6 Sm2 C46 C47 26(11) . . . . ? O11 Sm2 C46 C47 111(11) . . . . ? N3 Sm2 C46 C47 34(11) . . . . ? N4 Sm2 C46 C47 -27(11) . . . . ? O5 Sm2 C46 C47 163(11) . . . . ? C19 Sm2 C46 C47 71(11) . . . . ? Sm1 Sm2 C46 C47 -179(100) . . . . ? O11 C46 C47 C48 10.2(4) . . . . ? O12 C46 C47 C48 -169.6(3) . . . . ? Sm2 C46 C47 C48 -101(11) . . . . ? O11 C46 C47 C52 -168.4(3) . . . . ? O12 C46 C47 C52 11.7(4) . . . . ? Sm2 C46 C47 C52 81(11) . . . . ? C52 C47 C48 C49 -3.5(5) . . . . ? C46 C47 C48 C49 177.8(3) . . . . ? C47 C48 C49 C50 1.5(5) . . . . ? C48 C49 C50 C51 2.5(5) . . . . ? C48 C49 C50 C53 -174.8(3) . . . . ? C49 C50 C51 C52 -4.6(5) . . . . ? C53 C50 C51 C52 172.8(3) . . . . ? C50 C51 C52 C47 2.6(5) . . . . ? C48 C47 C52 C51 1.5(5) . . . . ? C46 C47 C52 C51 -179.9(3) . . . . ? C49 C50 C53 C54 83.8(4) . . . . ? C51 C50 C53 C54 -93.6(4) . . . . ? C66 N1 C55 C56 -0.2(4) . . . . ? Sm1 N1 C55 C56 173.5(2) . . . . ? N1 C55 C56 C57 -1.1(5) . . . . ? C55 C56 C57 C58 1.3(5) . . . . ? C56 C57 C58 C66 -0.2(5) . . . . ? C56 C57 C58 C59 178.4(3) . . . . ? C57 C58 C59 C60 -176.5(3) . . . . ? C66 C58 C59 C60 2.0(5) . . . . ? C58 C59 C60 C61 -0.5(5) . . . . ? C59 C60 C61 C62 179.4(3) . . . . ? C59 C60 C61 C65 -1.5(5) . . . . ? C65 C61 C62 C63 0.9(5) . . . . ? C60 C61 C62 C63 -179.9(3) . . . . ? C61 C62 C63 C64 -0.9(5) . . . . ? C65 N2 C64 C63 0.6(4) . . . . ? Sm1 N2 C64 C63 -172.9(2) . . . . ? C62 C63 C64 N2 0.1(5) . . . . ? C64 N2 C65 C61 -0.5(4) . . . . ? Sm1 N2 C65 C61 173.0(2) . . . . ? C64 N2 C65 C66 178.2(3) . . . . ? Sm1 N2 C65 C66 -8.3(3) . . . . ? C62 C61 C65 N2 -0.3(4) . . . . ? C60 C61 C65 N2 -179.5(3) . . . . ? C62 C61 C65 C66 -179.0(3) . . . . ? C60 C61 C65 C66 1.8(4) . . . . ? C55 N1 C66 C58 1.4(4) . . . . ? Sm1 N1 C66 C58 -172.6(2) . . . . ? C55 N1 C66 C65 -176.9(3) . . . . ? Sm1 N1 C66 C65 9.1(3) . . . . ? C57 C58 C66 N1 -1.2(4) . . . . ? C59 C58 C66 N1 -179.9(3) . . . . ? C57 C58 C66 C65 177.0(3) . . . . ? C59 C58 C66 C65 -1.6(4) . . . . ? N2 C65 C66 N1 -0.7(4) . . . . ? C61 C65 C66 N1 178.0(3) . . . . ? N2 C65 C66 C58 -179.1(3) . . . . ? C61 C65 C66 C58 -0.3(4) . . . . ? C78 N3 C67 C68 -1.4(5) . . . . ? Sm2 N3 C67 C68 172.0(2) . . . . ? N3 C67 C68 C69 0.5(5) . . . . ? C67 C68 C69 C70 0.5(5) . . . . ? C68 C69 C70 C78 -0.6(5) . . . . ? C68 C69 C70 C71 179.6(3) . . . . ? C69 C70 C71 C72 -178.8(3) . . . . ? C78 C70 C71 C72 1.4(5) . . . . ? C70 C71 C72 C73 0.6(5) . . . . ? C71 C72 C73 C74 176.2(3) . . . . ? C71 C72 C73 C77 -2.4(5) . . . . ? C77 C73 C74 C75 -0.3(5) . . . . ? C72 C73 C74 C75 -179.0(3) . . . . ? C73 C74 C75 C76 -1.1(5) . . . . ? C77 N4 C76 C75 0.6(4) . . . . ? Sm2 N4 C76 C75 -174.0(2) . . . . ? C74 C75 C76 N4 1.1(5) . . . . ? C76 N4 C77 C73 -2.2(4) . . . . ? Sm2 N4 C77 C73 172.7(2) . . . . ? C76 N4 C77 C78 176.3(3) . . . . ? Sm2 N4 C77 C78 -8.8(3) . . . . ? C74 C73 C77 N4 2.0(5) . . . . ? C72 C73 C77 N4 -179.3(3) . . . . ? C74 C73 C77 C78 -176.4(3) . . . . ? C72 C73 C77 C78 2.3(4) . . . . ? C67 N3 C78 C70 1.3(4) . . . . ? Sm2 N3 C78 C70 -172.1(2) . . . . ? C67 N3 C78 C77 -177.7(3) . . . . ? Sm2 N3 C78 C77 8.9(4) . . . . ? C69 C70 C78 N3 -0.4(4) . . . . ? C71 C70 C78 N3 179.5(3) . . . . ? C69 C70 C78 C77 178.7(3) . . . . ? C71 C70 C78 C77 -1.5(4) . . . . ? N4 C77 C78 N3 0.2(4) . . . . ? C73 C77 C78 N3 178.7(3) . . . . ? N4 C77 C78 C70 -178.9(3) . . . . ? C73 C77 C78 C70 -0.4(4) . . . . ? Sm1 O7 C28 O8 -10.5(3) . . . . ? Sm1 O7 C28 C29 168.4(2) . . . . ? Sm2 O8 C28 O7 142.0(6) . . . . ? Sm1 O8 C28 O7 9.2(3) . . . . ? Sm2 O8 C28 C29 -36.9(9) . . . . ? Sm1 O8 C28 C29 -169.6(2) . . . . ? Sm2 O8 C28 Sm1 132.8(8) . . . . ? O1 Sm1 C28 O7 107.17(17) . . . . ? O5 Sm1 C28 O7 179.15(16) . . . . ? O3 Sm1 C28 O7 -108.34(17) . . . . ? O10 Sm1 C28 O7 -45.0(3) . . . . ? O9 Sm1 C28 O7 93.77(19) . . . . ? N2 Sm1 C28 O7 30.72(17) . . . . ? N1 Sm1 C28 O7 -31.72(17) . . . . ? O8 Sm1 C28 O7 -170.3(3) . . . . ? C37 Sm1 C28 O7 61.7(4) . . . . ? Sm2 Sm1 C28 O7 -177.29(18) . . . . ? O1 Sm1 C28 O8 -82.51(16) . . . . ? O5 Sm1 C28 O8 -10.54(17) . . . . ? O3 Sm1 C28 O8 61.98(15) . . . . ? O10 Sm1 C28 O8 125.3(2) . . . . ? O7 Sm1 C28 O8 170.3(3) . . . . ? O9 Sm1 C28 O8 -95.91(18) . . . . ? N2 Sm1 C28 O8 -158.96(15) . . . . ? N1 Sm1 C28 O8 138.59(16) . . . . ? C37 Sm1 C28 O8 -128.0(3) . . . . ? Sm2 Sm1 C28 O8 -6.98(13) . . . . ? O1 Sm1 C28 C29 48.8(9) . . . . ? O5 Sm1 C28 C29 120.7(10) . . . . ? O3 Sm1 C28 C29 -166.7(10) . . . . ? O10 Sm1 C28 C29 -103.4(9) . . . . ? O7 Sm1 C28 C29 -58.4(9) . . . . ? O9 Sm1 C28 C29 35.4(10) . . . . ? N2 Sm1 C28 C29 -27.7(10) . . . . ? N1 Sm1 C28 C29 -90.1(10) . . . . ? O8 Sm1 C28 C29 131.3(10) . . . . ? C37 Sm1 C28 C29 3.3(11) . . . . ? Sm2 Sm1 C28 C29 124.3(10) . . . . ? O7 C28 C29 C34 20.4(5) . . . . ? O8 C28 C29 C34 -160.8(4) . . . . ? Sm1 C28 C29 C34 72.6(11) . . . . ? O7 C28 C29 C30 -157.0(4) . . . . ? O8 C28 C29 C30 21.9(5) . . . . ? Sm1 C28 C29 C30 -104.7(10) . . . . ? C34 C29 C30 C31 0.6(7) . . . . ? C28 C29 C30 C31 177.9(4) . . . . ? C29 C30 C31 C32 0.1(7) . . . . ? C30 C31 C32 C33 -0.5(6) . . . . ? C30 C31 C32 C35 179.9(4) . . . . ? C31 C32 C33 C34 0.2(6) . . . . ? C35 C32 C33 C34 179.8(5) . . . . ? C32 C33 C34 C29 0.5(8) . . . . ? C30 C29 C34 C33 -0.9(8) . . . . ? C28 C29 C34 C33 -178.3(4) . . . . ? C31 C32 C35 C36 -92.9(4) . . . . ? C33 C32 C35 C36 87.5(4) . . . . ? C30' C31' C32' C33' -1(5) . . . . ? C30' C31' C32' C35' 169(4) . . . . ? C31' C32' C33' C34' -8(6) . . . . ? C35' C32' C33' C34' -178(5) . . . . ? C31' C32' C35' C36' 81(3) . . . . ? C33' C32' C35' C36' -109(3) . . . . ? _diffrn_measured_fraction_theta_max 0.962 _diffrn_reflns_theta_full 27.30 _diffrn_measured_fraction_theta_full 0.962 _refine_diff_density_max 0.957 _refine_diff_density_min -0.943 _refine_diff_density_rms 0.101