# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Qi Shen' 'Hongxia Chen' 'Peng Liu' 'Haisheng Yao' 'Yingming Yao' 'Yong Zhang' _publ_contact_author_name 'Qi Shen' _publ_contact_author_email QSHEN@SUDA.EDU.CN _publ_section_title ; Controlled Synthesis of mononuclear or binuclear aryloxo ytterbium complexes supported by ?-diketiminate ligand and their activity for polymerization of ?-caprolactone and L-lactide ; # Attachment 'shelxl1-5.txt' # Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 # Attachment 'Dalton_trans_caffyn.cif data_complex1 _database_code_depnum_ccdc_archive 'CCDC 764800' #TrackingRef 'shelxl1-5.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C45 H66 Cl N2 O2 Yb' _chemical_formula_sum 'C45 H66 Cl N2 O2 Yb' _chemical_formula_weight 875.49 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 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 12.6102(5) _cell_length_b 17.6489(7) _cell_length_c 19.9833(9) _cell_angle_alpha 90.00 _cell_angle_beta 91.7730(10) _cell_angle_gamma 90.00 _cell_volume 4445.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 18808 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.70 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.308 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1812 _exptl_absorpt_coefficient_mu 2.199 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.370 _exptl_absorpt_correction_T_max 0.673 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25238 _diffrn_reflns_av_R_equivalents 0.0344 _diffrn_reflns_av_sigmaI/netI 0.0500 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 27.49 _reflns_number_total 10138 _reflns_number_gt 8753 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0332P)^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 10138 _refine_ls_number_parameters 475 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0503 _refine_ls_R_factor_gt 0.0409 _refine_ls_wR_factor_ref 0.0818 _refine_ls_wR_factor_gt 0.0771 _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_restrained_S_all 1.091 _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 Yb1 Yb 0.587355(11) 0.670978(7) 0.412327(7) 0.02856(6) Uani 1 1 d . . . Cl1 Cl 0.43571(8) 0.58764(6) 0.44130(5) 0.0517(2) Uani 1 1 d . . . O1 O 0.72743(18) 0.62106(13) 0.39054(11) 0.0369(5) Uani 1 1 d . . . O2 O 0.6215(2) 0.66568(12) 0.52743(12) 0.0400(6) Uani 1 1 d . . . N1 N 0.5134(2) 0.69522(15) 0.30734(13) 0.0309(6) Uani 1 1 d . . . N2 N 0.5890(2) 0.80079(15) 0.41664(13) 0.0314(6) Uani 1 1 d . . . C1 C 0.5101(4) 0.7582(2) 0.19633(17) 0.0509(10) Uani 1 1 d . . . H1A H 0.4582 0.7192 0.1855 0.076 Uiso 1 1 calc R . . H1B H 0.5736 0.7494 0.1712 0.076 Uiso 1 1 calc R . . H1C H 0.4809 0.8075 0.1847 0.076 Uiso 1 1 calc R . . C2 C 0.5379(3) 0.7559(2) 0.27086(16) 0.0362(8) Uani 1 1 d . . . C3 C 0.5851(3) 0.82180(18) 0.29686(17) 0.0361(8) Uani 1 1 d . . . H3 H 0.6104 0.8555 0.2646 0.043 Uiso 1 1 calc R . . C4 C 0.6006(3) 0.84535(19) 0.36261(17) 0.0357(8) Uani 1 1 d . . . C5 C 0.6283(3) 0.92857(19) 0.3724(2) 0.0512(10) Uani 1 1 d . . . H5A H 0.5886 0.9489 0.4092 0.077 Uiso 1 1 calc R . . H5B H 0.6102 0.9564 0.3318 0.077 Uiso 1 1 calc R . . H5C H 0.7037 0.9335 0.3826 0.077 Uiso 1 1 calc R . . C6 C 0.4429(3) 0.63912(19) 0.27729(16) 0.0343(8) Uani 1 1 d . . . C7 C 0.4834(3) 0.57578(19) 0.24359(17) 0.0375(8) Uani 1 1 d . . . C8 C 0.4122(3) 0.5218(2) 0.21874(18) 0.0473(9) Uani 1 1 d . . . H8 H 0.4381 0.4797 0.1955 0.057 Uiso 1 1 calc R . . C9 C 0.3046(3) 0.5284(2) 0.22735(19) 0.0490(10) Uani 1 1 d . . . H9 H 0.2580 0.4906 0.2111 0.059 Uiso 1 1 calc R . . C10 C 0.2660(3) 0.5909(2) 0.25989(19) 0.0475(10) Uani 1 1 d . . . H10 H 0.1925 0.5955 0.2654 0.057 Uiso 1 1 calc R . . C11 C 0.3328(3) 0.6472(2) 0.28465(18) 0.0399(8) Uani 1 1 d . . . C12 C 0.6003(3) 0.5651(2) 0.23198(19) 0.0463(9) Uani 1 1 d . . . H12 H 0.6388 0.6082 0.2532 0.056 Uiso 1 1 calc R . . C13 C 0.6237(4) 0.5657(3) 0.1571(2) 0.0719(14) Uani 1 1 d . . . H13A H 0.5907 0.5220 0.1356 0.108 Uiso 1 1 calc R . . H13B H 0.6998 0.5638 0.1515 0.108 Uiso 1 1 calc R . . H13C H 0.5954 0.6117 0.1368 0.108 Uiso 1 1 calc R . . C14 C 0.6418(3) 0.4924(2) 0.2646(2) 0.0584(11) Uani 1 1 d . . . H14A H 0.6272 0.4932 0.3120 0.088 Uiso 1 1 calc R . . H14B H 0.7177 0.4886 0.2589 0.088 Uiso 1 1 calc R . . H14C H 0.6067 0.4491 0.2438 0.088 Uiso 1 1 calc R . . C15 C 0.2858(3) 0.7168(2) 0.3177(2) 0.0491(10) Uani 1 1 d . . . H15 H 0.3447 0.7453 0.3399 0.059 Uiso 1 1 calc R . . C16 C 0.2059(4) 0.6969(3) 0.3709(2) 0.0632(12) Uani 1 1 d . . . H16A H 0.1475 0.6686 0.3504 0.095 Uiso 1 1 calc R . . H16B H 0.1791 0.7431 0.3904 0.095 Uiso 1 1 calc R . . H16C H 0.2404 0.6664 0.4055 0.095 Uiso 1 1 calc R . . C17 C 0.2336(4) 0.7684(3) 0.2648(3) 0.0838(16) Uani 1 1 d . . . H17A H 0.2859 0.7837 0.2329 0.126 Uiso 1 1 calc R . . H17B H 0.2053 0.8130 0.2863 0.126 Uiso 1 1 calc R . . H17C H 0.1765 0.7413 0.2416 0.126 Uiso 1 1 calc R . . C18 C 0.5892(3) 0.83665(17) 0.48168(17) 0.0366(8) Uani 1 1 d . . . C19 C 0.4911(3) 0.85318(19) 0.50998(18) 0.0425(9) Uani 1 1 d . . . C20 C 0.4923(4) 0.8866(2) 0.5735(2) 0.0523(11) Uani 1 1 d . . . H20 H 0.4277 0.8995 0.5928 0.063 Uiso 1 1 calc R . . C21 C 0.5860(4) 0.9009(2) 0.6083(2) 0.0594(12) Uani 1 1 d . . . H21 H 0.5847 0.9226 0.6513 0.071 Uiso 1 1 calc R . . C22 C 0.6809(4) 0.8838(2) 0.5809(2) 0.0557(11) Uani 1 1 d . . . H22 H 0.7443 0.8939 0.6053 0.067 Uiso 1 1 calc R . . C23 C 0.6858(3) 0.8515(2) 0.51666(18) 0.0438(9) Uani 1 1 d . . . C24 C 0.3865(3) 0.8356(2) 0.4742(2) 0.0479(10) Uani 1 1 d . . . H24 H 0.3974 0.7887 0.4482 0.057 Uiso 1 1 calc R . . C25 C 0.2962(4) 0.8197(3) 0.5213(2) 0.0705(14) Uani 1 1 d . . . H25A H 0.3174 0.7799 0.5524 0.106 Uiso 1 1 calc R . . H25B H 0.2338 0.8037 0.4955 0.106 Uiso 1 1 calc R . . H25C H 0.2801 0.8654 0.5461 0.106 Uiso 1 1 calc R . . C26 C 0.3528(4) 0.8970(3) 0.4240(3) 0.0822(16) Uani 1 1 d . . . H26A H 0.3444 0.9448 0.4472 0.123 Uiso 1 1 calc R . . H26B H 0.2859 0.8828 0.4022 0.123 Uiso 1 1 calc R . . H26C H 0.4066 0.9023 0.3906 0.123 Uiso 1 1 calc R . . C27 C 0.7937(3) 0.8353(2) 0.4885(2) 0.0526(11) Uani 1 1 d . . . H27 H 0.7830 0.8191 0.4414 0.063 Uiso 1 1 calc R . . C28 C 0.8506(4) 0.7715(3) 0.5266(3) 0.0849(16) Uani 1 1 d . . . H28A H 0.8596 0.7854 0.5734 0.127 Uiso 1 1 calc R . . H28B H 0.9196 0.7631 0.5077 0.127 Uiso 1 1 calc R . . H28C H 0.8088 0.7255 0.5228 0.127 Uiso 1 1 calc R . . C29 C 0.8649(4) 0.9053(3) 0.4898(3) 0.0831(16) Uani 1 1 d . . . H29A H 0.8262 0.9480 0.4706 0.125 Uiso 1 1 calc R . . H29B H 0.9273 0.8955 0.4640 0.125 Uiso 1 1 calc R . . H29C H 0.8864 0.9169 0.5357 0.125 Uiso 1 1 calc R . . C30 C 0.8128(3) 0.5906(2) 0.36139(17) 0.0352(8) Uani 1 1 d . . . C31 C 0.8654(3) 0.6311(2) 0.31207(18) 0.0396(8) Uani 1 1 d . . . C32 C 0.9510(3) 0.5971(2) 0.2816(2) 0.0492(10) Uani 1 1 d . . . H32 H 0.9863 0.6238 0.2482 0.059 Uiso 1 1 calc R . . C33 C 0.9854(3) 0.5257(2) 0.2987(2) 0.0533(11) Uani 1 1 d . . . H33 H 1.0430 0.5036 0.2772 0.064 Uiso 1 1 calc R . . C34 C 0.9343(3) 0.4869(2) 0.3482(2) 0.0489(10) Uani 1 1 d . . . H34 H 0.9592 0.4386 0.3607 0.059 Uiso 1 1 calc R . . C35 C 0.8472(3) 0.5166(2) 0.38020(18) 0.0391(8) Uani 1 1 d . . . C36 C 0.8328(3) 0.7114(2) 0.2940(2) 0.0477(10) Uani 1 1 d . . . H36 H 0.7613 0.7200 0.3116 0.057 Uiso 1 1 calc R . . C37 C 0.8267(4) 0.7267(3) 0.2192(2) 0.0739(14) Uani 1 1 d . . . H37A H 0.8978 0.7282 0.2020 0.111 Uiso 1 1 calc R . . H37B H 0.7920 0.7750 0.2109 0.111 Uiso 1 1 calc R . . H37C H 0.7865 0.6867 0.1968 0.111 Uiso 1 1 calc R . . C38 C 0.9081(4) 0.7685(2) 0.3279(2) 0.0659(13) Uani 1 1 d . . . H38A H 0.9146 0.7575 0.3754 0.099 Uiso 1 1 calc R . . H38B H 0.8801 0.8193 0.3216 0.099 Uiso 1 1 calc R . . H38C H 0.9773 0.7651 0.3083 0.099 Uiso 1 1 calc R . . C39 C 0.7924(3) 0.4713(2) 0.43318(19) 0.0442(9) Uani 1 1 d . . . H39 H 0.7242 0.4967 0.4419 0.053 Uiso 1 1 calc R . . C40 C 0.7672(4) 0.3899(2) 0.4109(3) 0.0665(14) Uani 1 1 d . . . H40A H 0.7273 0.3908 0.3686 0.100 Uiso 1 1 calc R . . H40B H 0.7255 0.3651 0.4445 0.100 Uiso 1 1 calc R . . H40C H 0.8329 0.3623 0.4055 0.100 Uiso 1 1 calc R . . C41 C 0.8576(3) 0.4708(3) 0.4986(2) 0.0658(13) Uani 1 1 d . . . H41A H 0.9192 0.4384 0.4939 0.099 Uiso 1 1 calc R . . H41B H 0.8146 0.4516 0.5343 0.099 Uiso 1 1 calc R . . H41C H 0.8807 0.5219 0.5093 0.099 Uiso 1 1 calc R . . C42 C 0.5492(4) 0.6865(2) 0.5799(2) 0.0587(12) Uani 1 1 d . . . H42A H 0.4767 0.6920 0.5615 0.070 Uiso 1 1 calc R . . H42B H 0.5710 0.7344 0.6009 0.070 Uiso 1 1 calc R . . C43 C 0.5552(5) 0.6233(3) 0.6296(2) 0.0798(17) Uani 1 1 d . . . H43A H 0.5427 0.6418 0.6749 0.096 Uiso 1 1 calc R . . H43B H 0.5033 0.5836 0.6183 0.096 Uiso 1 1 calc R . . C44 C 0.6658(5) 0.5945(3) 0.6242(2) 0.0813(17) Uani 1 1 d . . . H44A H 0.6724 0.5423 0.6403 0.098 Uiso 1 1 calc R . . H44B H 0.7168 0.6267 0.6490 0.098 Uiso 1 1 calc R . . C45 C 0.6811(4) 0.5993(2) 0.5500(2) 0.0543(11) Uani 1 1 d . . . H45A H 0.7564 0.6049 0.5405 0.065 Uiso 1 1 calc R . . H45B H 0.6540 0.5535 0.5276 0.065 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Yb1 0.03307(9) 0.02751(9) 0.02526(9) 0.00175(5) 0.00343(6) 0.00029(6) Cl1 0.0487(6) 0.0577(6) 0.0484(6) 0.0164(5) -0.0042(4) -0.0185(5) O1 0.0342(12) 0.0423(13) 0.0345(13) 0.0036(10) 0.0069(10) 0.0017(11) O2 0.0578(16) 0.0356(13) 0.0265(13) 0.0046(10) 0.0015(12) -0.0012(11) N1 0.0344(15) 0.0335(14) 0.0248(14) 0.0005(12) 0.0010(12) -0.0007(13) N2 0.0417(17) 0.0254(14) 0.0275(15) 0.0000(11) 0.0046(13) -0.0008(12) C1 0.074(3) 0.048(2) 0.030(2) 0.0081(17) -0.0031(19) -0.013(2) C2 0.040(2) 0.0413(19) 0.0275(18) 0.0051(15) 0.0033(15) -0.0001(17) C3 0.042(2) 0.0368(19) 0.0302(18) 0.0061(14) 0.0064(16) -0.0054(16) C4 0.040(2) 0.0340(18) 0.0336(19) 0.0030(15) 0.0044(16) -0.0009(16) C5 0.075(3) 0.0300(19) 0.049(2) 0.0109(17) -0.002(2) -0.0092(19) C6 0.0400(19) 0.0363(18) 0.0264(17) 0.0057(14) -0.0038(15) -0.0046(16) C7 0.046(2) 0.0380(19) 0.0289(18) 0.0007(15) 0.0000(16) -0.0054(17) C8 0.061(3) 0.045(2) 0.035(2) -0.0069(17) -0.0039(18) -0.004(2) C9 0.052(2) 0.050(2) 0.044(2) 0.0022(18) -0.0155(19) -0.014(2) C10 0.043(2) 0.058(2) 0.041(2) 0.0044(19) -0.0112(18) -0.0061(19) C11 0.041(2) 0.043(2) 0.035(2) 0.0050(16) -0.0054(16) -0.0023(17) C12 0.051(2) 0.045(2) 0.043(2) -0.0154(17) 0.0057(18) -0.0015(19) C13 0.085(3) 0.080(3) 0.052(3) -0.009(2) 0.027(3) -0.005(3) C14 0.060(3) 0.051(2) 0.064(3) -0.012(2) -0.002(2) 0.004(2) C15 0.039(2) 0.050(2) 0.057(3) 0.0012(19) -0.0045(19) 0.0047(19) C16 0.061(3) 0.071(3) 0.058(3) 0.000(2) 0.006(2) 0.010(2) C17 0.088(4) 0.076(3) 0.089(4) 0.027(3) 0.013(3) 0.029(3) C18 0.058(2) 0.0236(17) 0.0284(18) 0.0028(13) 0.0042(17) -0.0062(16) C19 0.065(3) 0.0247(17) 0.038(2) 0.0000(15) 0.0068(19) -0.0025(18) C20 0.077(3) 0.036(2) 0.045(2) -0.0077(17) 0.015(2) -0.004(2) C21 0.094(4) 0.049(2) 0.036(2) -0.0108(19) 0.011(2) -0.018(2) C22 0.081(3) 0.050(2) 0.036(2) -0.0019(18) -0.004(2) -0.020(2) C23 0.062(3) 0.0354(19) 0.034(2) 0.0017(16) -0.0036(18) -0.0128(19) C24 0.057(3) 0.045(2) 0.042(2) -0.0013(17) 0.010(2) 0.0042(19) C25 0.063(3) 0.082(3) 0.068(3) -0.005(3) 0.019(3) -0.011(3) C26 0.075(3) 0.080(4) 0.091(4) 0.032(3) 0.000(3) 0.008(3) C27 0.052(3) 0.064(3) 0.041(2) 0.0022(19) -0.0076(19) -0.009(2) C28 0.063(3) 0.084(4) 0.107(5) 0.024(3) -0.015(3) -0.006(3) C29 0.069(3) 0.098(4) 0.083(4) 0.017(3) 0.002(3) -0.027(3) C30 0.0291(17) 0.0410(19) 0.0358(19) -0.0022(15) 0.0038(15) -0.0036(16) C31 0.0350(19) 0.043(2) 0.041(2) 0.0011(16) 0.0036(16) -0.0017(17) C32 0.042(2) 0.056(2) 0.050(2) -0.0016(19) 0.0171(19) -0.005(2) C33 0.045(2) 0.050(2) 0.067(3) -0.010(2) 0.022(2) 0.002(2) C34 0.039(2) 0.044(2) 0.064(3) -0.0071(19) 0.0098(19) 0.0037(18) C35 0.0349(19) 0.0387(19) 0.044(2) -0.0037(16) 0.0039(16) -0.0049(17) C36 0.038(2) 0.054(2) 0.052(2) 0.0118(19) 0.0109(18) 0.0029(19) C37 0.089(4) 0.073(3) 0.060(3) 0.022(2) 0.009(3) -0.005(3) C38 0.074(3) 0.048(3) 0.076(3) -0.002(2) 0.003(3) 0.004(2) C39 0.039(2) 0.042(2) 0.052(2) 0.0058(18) 0.0074(18) 0.0030(17) C40 0.064(3) 0.038(2) 0.099(4) 0.001(2) 0.023(3) -0.002(2) C41 0.057(3) 0.078(3) 0.062(3) 0.023(2) 0.001(2) 0.008(2) C42 0.084(3) 0.053(2) 0.041(2) -0.0017(19) 0.018(2) 0.003(2) C43 0.138(5) 0.057(3) 0.046(3) 0.006(2) 0.039(3) 0.002(3) C44 0.153(6) 0.049(3) 0.040(3) 0.005(2) -0.021(3) 0.011(3) C45 0.078(3) 0.042(2) 0.043(2) 0.0051(18) -0.003(2) 0.005(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 Yb1 O1 2.033(2) . ? Yb1 N2 2.293(3) . ? Yb1 N1 2.310(3) . ? Yb1 O2 2.329(2) . ? Yb1 Cl1 2.4948(9) . ? O1 C30 1.351(4) . ? O2 C45 1.457(4) . ? O2 C42 1.458(4) . ? N1 C2 1.338(4) . ? N1 C6 1.448(4) . ? N2 C4 1.347(4) . ? N2 C18 1.446(4) . ? C1 C2 1.520(5) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C1 H1C 0.9700 . ? C2 C3 1.399(5) . ? C3 C4 1.386(5) . ? C3 H3 0.9400 . ? C4 C5 1.521(5) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C5 H5C 0.9700 . ? C6 C11 1.408(5) . ? C6 C7 1.409(5) . ? C7 C8 1.390(5) . ? C7 C12 1.512(5) . ? C8 C9 1.378(5) . ? C8 H8 0.9400 . ? C9 C10 1.377(5) . ? C9 H9 0.9400 . ? C10 C11 1.385(5) . ? C10 H10 0.9400 . ? C11 C15 1.522(5) . ? C12 C14 1.526(5) . ? C12 C13 1.534(5) . ? C12 H12 0.9900 . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 H13C 0.9700 . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 H14C 0.9700 . ? C15 C16 1.527(6) . ? C15 C17 1.530(6) . ? C15 H15 0.9900 . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C16 H16C 0.9700 . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C17 H17C 0.9700 . ? C18 C19 1.407(5) . ? C18 C23 1.410(5) . ? C19 C20 1.399(5) . ? C19 C24 1.512(6) . ? C20 C21 1.376(6) . ? C20 H20 0.9400 . ? C21 C22 1.366(6) . ? C21 H21 0.9400 . ? C22 C23 1.408(5) . ? C22 H22 0.9400 . ? C23 C27 1.515(6) . ? C24 C25 1.526(6) . ? C24 C26 1.528(6) . ? C24 H24 0.9900 . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C25 H25C 0.9700 . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C26 H26C 0.9700 . ? C27 C28 1.525(6) . ? C27 C29 1.528(6) . ? C27 H27 0.9900 . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C28 H28C 0.9700 . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C29 H29C 0.9700 . ? C30 C31 1.401(5) . ? C30 C35 1.423(5) . ? C31 C32 1.392(5) . ? C31 C36 1.516(5) . ? C32 C33 1.373(5) . ? C32 H32 0.9400 . ? C33 C34 1.378(5) . ? C33 H33 0.9400 . ? C34 C35 1.390(5) . ? C34 H34 0.9400 . ? C35 C39 1.511(5) . ? C36 C37 1.520(6) . ? C36 C38 1.529(6) . ? C36 H36 0.9900 . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C37 H37C 0.9700 . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C38 H38C 0.9700 . ? C39 C41 1.523(6) . ? C39 C40 1.535(5) . ? C39 H39 0.9900 . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? C40 H40C 0.9700 . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C41 H41C 0.9700 . ? C42 C43 1.493(6) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C43 C44 1.491(7) . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C44 C45 1.502(6) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 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 Yb1 N2 115.72(9) . . ? O1 Yb1 N1 102.41(9) . . ? N2 Yb1 N1 81.49(9) . . ? O1 Yb1 O2 93.38(9) . . ? N2 Yb1 O2 90.10(8) . . ? N1 Yb1 O2 164.10(9) . . ? O1 Yb1 Cl1 118.13(7) . . ? N2 Yb1 Cl1 125.92(7) . . ? N1 Yb1 Cl1 91.66(7) . . ? O2 Yb1 Cl1 82.33(7) . . ? C30 O1 Yb1 166.8(2) . . ? C45 O2 C42 107.9(3) . . ? C45 O2 Yb1 114.6(2) . . ? C42 O2 Yb1 126.9(3) . . ? C2 N1 C6 118.1(3) . . ? C2 N1 Yb1 123.3(2) . . ? C6 N1 Yb1 118.38(19) . . ? C4 N2 C18 117.9(3) . . ? C4 N2 Yb1 123.7(2) . . ? C18 N2 Yb1 118.10(19) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C2 C3 124.5(3) . . ? N1 C2 C1 120.3(3) . . ? C3 C2 C1 115.1(3) . . ? C4 C3 C2 130.3(3) . . ? C4 C3 H3 114.8 . . ? C2 C3 H3 114.8 . . ? N2 C4 C3 124.7(3) . . ? N2 C4 C5 119.4(3) . . ? C3 C4 C5 115.9(3) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C11 C6 C7 120.2(3) . . ? C11 C6 N1 118.8(3) . . ? C7 C6 N1 121.0(3) . . ? C8 C7 C6 118.4(3) . . ? C8 C7 C12 118.8(3) . . ? C6 C7 C12 122.8(3) . . ? C9 C8 C7 121.6(4) . . ? C9 C8 H8 119.2 . . ? C7 C8 H8 119.2 . . ? C10 C9 C8 119.4(4) . . ? C10 C9 H9 120.3 . . ? C8 C9 H9 120.3 . . ? C9 C10 C11 121.6(4) . . ? C9 C10 H10 119.2 . . ? C11 C10 H10 119.2 . . ? C10 C11 C6 118.7(3) . . ? C10 C11 C15 119.5(3) . . ? C6 C11 C15 121.7(3) . . ? C7 C12 C14 111.2(3) . . ? C7 C12 C13 111.5(4) . . ? C14 C12 C13 110.4(3) . . ? C7 C12 H12 107.8 . . ? C14 C12 H12 107.8 . . ? C13 C12 H12 107.8 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C11 C15 C16 113.0(3) . . ? C11 C15 C17 110.2(4) . . ? C16 C15 C17 109.8(4) . . ? C11 C15 H15 107.9 . . ? C16 C15 H15 107.9 . . ? C17 C15 H15 107.9 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C19 C18 C23 121.3(3) . . ? C19 C18 N2 118.4(3) . . ? C23 C18 N2 120.3(3) . . ? C20 C19 C18 117.8(4) . . ? C20 C19 C24 120.0(4) . . ? C18 C19 C24 122.2(3) . . ? C21 C20 C19 121.5(4) . . ? C21 C20 H20 119.3 . . ? C19 C20 H20 119.3 . . ? C22 C21 C20 120.4(4) . . ? C22 C21 H21 119.8 . . ? C20 C21 H21 119.8 . . ? C21 C22 C23 121.3(4) . . ? C21 C22 H22 119.4 . . ? C23 C22 H22 119.4 . . ? C22 C23 C18 117.8(4) . . ? C22 C23 C27 118.7(4) . . ? C18 C23 C27 123.6(3) . . ? C19 C24 C25 113.7(4) . . ? C19 C24 C26 112.7(4) . . ? C25 C24 C26 109.7(4) . . ? C19 C24 H24 106.7 . . ? C25 C24 H24 106.7 . . ? C26 C24 H24 106.7 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C23 C27 C28 111.6(4) . . ? C23 C27 C29 112.0(4) . . ? C28 C27 C29 108.7(4) . . ? C23 C27 H27 108.1 . . ? C28 C27 H27 108.1 . . ? C29 C27 H27 108.1 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? O1 C30 C31 120.1(3) . . ? O1 C30 C35 119.5(3) . . ? C31 C30 C35 120.4(3) . . ? C32 C31 C30 118.6(3) . . ? C32 C31 C36 120.5(3) . . ? C30 C31 C36 120.9(3) . . ? C33 C32 C31 122.0(4) . . ? C33 C32 H32 119.0 . . ? C31 C32 H32 119.0 . . ? C32 C33 C34 118.9(3) . . ? C32 C33 H33 120.5 . . ? C34 C33 H33 120.5 . . ? C33 C34 C35 122.4(4) . . ? C33 C34 H34 118.8 . . ? C35 C34 H34 118.8 . . ? C34 C35 C30 117.6(3) . . ? C34 C35 C39 120.6(3) . . ? C30 C35 C39 121.8(3) . . ? C31 C36 C37 113.9(3) . . ? C31 C36 C38 110.6(3) . . ? C37 C36 C38 109.3(4) . . ? C31 C36 H36 107.6 . . ? C37 C36 H36 107.6 . . ? C38 C36 H36 107.6 . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C36 C38 H38A 109.5 . . ? C36 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C36 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C35 C39 C41 111.0(3) . . ? C35 C39 C40 112.8(3) . . ? C41 C39 C40 110.1(3) . . ? C35 C39 H39 107.6 . . ? C41 C39 H39 107.6 . . ? C40 C39 H39 107.6 . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C39 C41 H41A 109.5 . . ? C39 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C39 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? O2 C42 C43 105.7(3) . . ? O2 C42 H42A 110.6 . . ? C43 C42 H42A 110.6 . . ? O2 C42 H42B 110.6 . . ? C43 C42 H42B 110.6 . . ? H42A C42 H42B 108.7 . . ? C44 C43 C42 103.5(4) . . ? C44 C43 H43A 111.1 . . ? C42 C43 H43A 111.1 . . ? C44 C43 H43B 111.1 . . ? C42 C43 H43B 111.1 . . ? H43A C43 H43B 109.0 . . ? C43 C44 C45 101.7(4) . . ? C43 C44 H44A 111.4 . . ? C45 C44 H44A 111.4 . . ? C43 C44 H44B 111.4 . . ? C45 C44 H44B 111.4 . . ? H44A C44 H44B 109.3 . . ? O2 C45 C44 105.7(3) . . ? O2 C45 H45A 110.6 . . ? C44 C45 H45A 110.6 . . ? O2 C45 H45B 110.6 . . ? C44 C45 H45B 110.6 . . ? H45A C45 H45B 108.7 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Yb1 O1 C30 -85.8(10) . . . . ? N1 Yb1 O1 C30 0.7(10) . . . . ? O2 Yb1 O1 C30 -177.5(10) . . . . ? Cl1 Yb1 O1 C30 99.4(9) . . . . ? O1 Yb1 O2 C45 -34.3(3) . . . . ? N2 Yb1 O2 C45 -150.0(3) . . . . ? N1 Yb1 O2 C45 152.2(3) . . . . ? Cl1 Yb1 O2 C45 83.7(2) . . . . ? O1 Yb1 O2 C42 -174.3(3) . . . . ? N2 Yb1 O2 C42 69.9(3) . . . . ? N1 Yb1 O2 C42 12.2(5) . . . . ? Cl1 Yb1 O2 C42 -56.3(3) . . . . ? O1 Yb1 N1 C2 -82.6(3) . . . . ? N2 Yb1 N1 C2 32.0(3) . . . . ? O2 Yb1 N1 C2 90.8(4) . . . . ? Cl1 Yb1 N1 C2 158.1(2) . . . . ? O1 Yb1 N1 C6 92.6(2) . . . . ? N2 Yb1 N1 C6 -152.8(2) . . . . ? O2 Yb1 N1 C6 -94.1(4) . . . . ? Cl1 Yb1 N1 C6 -26.7(2) . . . . ? O1 Yb1 N2 C4 68.4(3) . . . . ? N1 Yb1 N2 C4 -31.3(3) . . . . ? O2 Yb1 N2 C4 162.2(3) . . . . ? Cl1 Yb1 N2 C4 -117.2(2) . . . . ? O1 Yb1 N2 C18 -104.6(2) . . . . ? N1 Yb1 N2 C18 155.6(3) . . . . ? O2 Yb1 N2 C18 -10.8(2) . . . . ? Cl1 Yb1 N2 C18 69.8(3) . . . . ? C6 N1 C2 C3 165.6(3) . . . . ? Yb1 N1 C2 C3 -19.2(5) . . . . ? C6 N1 C2 C1 -11.6(5) . . . . ? Yb1 N1 C2 C1 163.6(3) . . . . ? N1 C2 C3 C4 -12.0(6) . . . . ? C1 C2 C3 C4 165.3(4) . . . . ? C18 N2 C4 C3 -169.1(4) . . . . ? Yb1 N2 C4 C3 17.8(5) . . . . ? C18 N2 C4 C5 8.3(5) . . . . ? Yb1 N2 C4 C5 -164.7(3) . . . . ? C2 C3 C4 N2 12.9(6) . . . . ? C2 C3 C4 C5 -164.6(4) . . . . ? C2 N1 C6 C11 -89.6(4) . . . . ? Yb1 N1 C6 C11 95.0(3) . . . . ? C2 N1 C6 C7 93.0(4) . . . . ? Yb1 N1 C6 C7 -82.4(3) . . . . ? C11 C6 C7 C8 -0.6(5) . . . . ? N1 C6 C7 C8 176.7(3) . . . . ? C11 C6 C7 C12 177.8(3) . . . . ? N1 C6 C7 C12 -4.8(5) . . . . ? C6 C7 C8 C9 -1.1(5) . . . . ? C12 C7 C8 C9 -179.6(4) . . . . ? C7 C8 C9 C10 1.6(6) . . . . ? C8 C9 C10 C11 -0.4(6) . . . . ? C9 C10 C11 C6 -1.3(5) . . . . ? C9 C10 C11 C15 177.5(4) . . . . ? C7 C6 C11 C10 1.8(5) . . . . ? N1 C6 C11 C10 -175.6(3) . . . . ? C7 C6 C11 C15 -177.0(3) . . . . ? N1 C6 C11 C15 5.6(5) . . . . ? C8 C7 C12 C14 -61.5(4) . . . . ? C6 C7 C12 C14 120.0(4) . . . . ? C8 C7 C12 C13 62.2(5) . . . . ? C6 C7 C12 C13 -116.2(4) . . . . ? C10 C11 C15 C16 49.8(5) . . . . ? C6 C11 C15 C16 -131.4(4) . . . . ? C10 C11 C15 C17 -73.4(5) . . . . ? C6 C11 C15 C17 105.4(4) . . . . ? C4 N2 C18 C19 97.2(4) . . . . ? Yb1 N2 C18 C19 -89.4(3) . . . . ? C4 N2 C18 C23 -85.5(4) . . . . ? Yb1 N2 C18 C23 88.0(3) . . . . ? C23 C18 C19 C20 1.5(5) . . . . ? N2 C18 C19 C20 178.8(3) . . . . ? C23 C18 C19 C24 -178.1(3) . . . . ? N2 C18 C19 C24 -0.8(5) . . . . ? C18 C19 C20 C21 -1.9(6) . . . . ? C24 C19 C20 C21 177.7(4) . . . . ? C19 C20 C21 C22 1.1(6) . . . . ? C20 C21 C22 C23 0.1(6) . . . . ? C21 C22 C23 C18 -0.5(6) . . . . ? C21 C22 C23 C27 178.9(4) . . . . ? C19 C18 C23 C22 -0.4(5) . . . . ? N2 C18 C23 C22 -177.6(3) . . . . ? C19 C18 C23 C27 -179.6(3) . . . . ? N2 C18 C23 C27 3.1(5) . . . . ? C20 C19 C24 C25 -28.6(5) . . . . ? C18 C19 C24 C25 151.0(4) . . . . ? C20 C19 C24 C26 97.1(4) . . . . ? C18 C19 C24 C26 -83.2(5) . . . . ? C22 C23 C27 C28 68.5(5) . . . . ? C18 C23 C27 C28 -112.2(4) . . . . ? C22 C23 C27 C29 -53.7(5) . . . . ? C18 C23 C27 C29 125.6(4) . . . . ? Yb1 O1 C30 C31 50.7(11) . . . . ? Yb1 O1 C30 C35 -128.0(9) . . . . ? O1 C30 C31 C32 -178.0(3) . . . . ? C35 C30 C31 C32 0.7(5) . . . . ? O1 C30 C31 C36 4.4(5) . . . . ? C35 C30 C31 C36 -177.0(3) . . . . ? C30 C31 C32 C33 -0.5(6) . . . . ? C36 C31 C32 C33 177.2(4) . . . . ? C31 C32 C33 C34 -0.7(7) . . . . ? C32 C33 C34 C35 1.7(6) . . . . ? C33 C34 C35 C30 -1.5(6) . . . . ? C33 C34 C35 C39 178.8(4) . . . . ? O1 C30 C35 C34 179.0(3) . . . . ? C31 C30 C35 C34 0.3(5) . . . . ? O1 C30 C35 C39 -1.3(5) . . . . ? C31 C30 C35 C39 180.0(3) . . . . ? C32 C31 C36 C37 46.4(5) . . . . ? C30 C31 C36 C37 -136.0(4) . . . . ? C32 C31 C36 C38 -77.2(5) . . . . ? C30 C31 C36 C38 100.4(4) . . . . ? C34 C35 C39 C41 75.4(5) . . . . ? C30 C35 C39 C41 -104.3(4) . . . . ? C34 C35 C39 C40 -48.7(5) . . . . ? C30 C35 C39 C40 131.6(4) . . . . ? C45 O2 C42 C43 -8.8(5) . . . . ? Yb1 O2 C42 C43 133.3(3) . . . . ? O2 C42 C43 C44 30.3(5) . . . . ? C42 C43 C44 C45 -39.1(5) . . . . ? C42 O2 C45 C44 -16.0(5) . . . . ? Yb1 O2 C45 C44 -163.3(3) . . . . ? C43 C44 C45 O2 34.2(5) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.946 _refine_diff_density_min -1.031 _refine_diff_density_rms 0.091 #====================================================end data_complex2 _database_code_depnum_ccdc_archive 'CCDC 764801' #TrackingRef 'shelxl1-5.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C53 H75 N2 O2 Yb' _chemical_formula_sum 'C53 H75 N2 O2 Yb' _chemical_formula_weight 945.19 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 21.0121(19) _cell_length_b 12.0067(9) _cell_length_c 21.050(2) _cell_angle_alpha 90.00 _cell_angle_beta 113.766(2) _cell_angle_gamma 90.00 _cell_volume 4860.3(7) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 21301 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.292 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1972 _exptl_absorpt_coefficient_mu 1.964 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.498 _exptl_absorpt_correction_T_max 0.675 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24447 _diffrn_reflns_av_R_equivalents 0.0465 _diffrn_reflns_av_sigmaI/netI 0.0645 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.03 _diffrn_reflns_theta_max 25.50 _reflns_number_total 8998 _reflns_number_gt 7756 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+8.0604P] 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 8998 _refine_ls_number_parameters 506 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0691 _refine_ls_R_factor_gt 0.0574 _refine_ls_wR_factor_ref 0.1155 _refine_ls_wR_factor_gt 0.1099 _refine_ls_goodness_of_fit_ref 1.168 _refine_ls_restrained_S_all 1.168 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Yb1 Yb 0.249420(13) 0.48926(2) 0.279634(12) 0.03141(10) Uani 1 1 d . . . O1 O 0.2227(2) 0.3885(3) 0.3415(2) 0.0419(10) Uani 1 1 d . . . O2 O 0.2869(2) 0.6414(3) 0.3176(2) 0.0402(10) Uani 1 1 d . . . N1 N 0.3097(2) 0.4045(4) 0.2260(2) 0.0325(11) Uani 1 1 d . . . N2 N 0.1680(2) 0.5123(4) 0.1706(2) 0.0353(11) Uani 1 1 d . . . C1 C 0.3729(3) 0.4400(6) 0.1514(3) 0.0506(17) Uani 1 1 d . . . H1A H 0.4148 0.4527 0.1929 0.076 Uiso 1 1 calc R . . H1B H 0.3705 0.4939 0.1162 0.076 Uiso 1 1 calc R . . H1C H 0.3740 0.3653 0.1342 0.076 Uiso 1 1 calc R . . C2 C 0.3094(3) 0.4526(5) 0.1686(3) 0.0330(13) Uani 1 1 d . . . C3 C 0.2551(3) 0.5140(5) 0.1230(3) 0.0377(14) Uani 1 1 d . . . H3 H 0.2649 0.5510 0.0887 0.045 Uiso 1 1 calc R . . C4 C 0.1877(3) 0.5310(5) 0.1188(3) 0.0347(13) Uani 1 1 d . . . C5 C 0.1335(3) 0.5690(6) 0.0486(3) 0.0532(18) Uani 1 1 d . . . H5A H 0.1483 0.5473 0.0122 0.080 Uiso 1 1 calc R . . H5B H 0.1288 0.6494 0.0487 0.080 Uiso 1 1 calc R . . H5C H 0.0891 0.5345 0.0404 0.080 Uiso 1 1 calc R . . C6 C 0.3603(3) 0.3191(5) 0.2603(3) 0.0347(13) Uani 1 1 d . . . C7 C 0.4128(3) 0.3396(5) 0.3263(3) 0.0401(14) Uani 1 1 d . . . C8 C 0.4558(3) 0.2522(6) 0.3611(3) 0.0488(17) Uani 1 1 d . . . H8 H 0.4911 0.2650 0.4053 0.059 Uiso 1 1 calc R . . C9 C 0.4484(4) 0.1482(6) 0.3330(4) 0.0531(18) Uani 1 1 d . . . H9 H 0.4780 0.0901 0.3578 0.064 Uiso 1 1 calc R . . C10 C 0.3974(4) 0.1291(6) 0.2680(4) 0.0514(17) Uani 1 1 d . . . H10 H 0.3928 0.0573 0.2489 0.062 Uiso 1 1 calc R . . C11 C 0.3523(3) 0.2128(5) 0.2297(3) 0.0422(15) Uani 1 1 d . . . C12 C 0.4240(3) 0.4535(5) 0.3594(3) 0.0459(16) Uani 1 1 d . . . H12 H 0.3884 0.5037 0.3268 0.055 Uiso 1 1 calc R . . C13 C 0.4955(4) 0.5011(6) 0.3704(4) 0.067(2) Uani 1 1 d . . . H13A H 0.4998 0.5761 0.3889 0.101 Uiso 1 1 calc R . . H13B H 0.5002 0.5028 0.3264 0.101 Uiso 1 1 calc R . . H13C H 0.5317 0.4545 0.4029 0.101 Uiso 1 1 calc R . . C14 C 0.4142(4) 0.4547(7) 0.4275(4) 0.068(2) Uani 1 1 d . . . H14A H 0.3671 0.4324 0.4188 0.102 Uiso 1 1 calc R . . H14B H 0.4227 0.5292 0.4470 0.102 Uiso 1 1 calc R . . H14C H 0.4468 0.4032 0.4600 0.102 Uiso 1 1 calc R . . C15 C 0.2968(4) 0.1866(5) 0.1577(3) 0.0492(17) Uani 1 1 d . . . H15 H 0.2777 0.2582 0.1346 0.059 Uiso 1 1 calc R . . C16 C 0.3261(4) 0.1236(7) 0.1117(4) 0.067(2) Uani 1 1 d . . . H16A H 0.3668 0.1623 0.1122 0.100 Uiso 1 1 calc R . . H16B H 0.2911 0.1201 0.0646 0.100 Uiso 1 1 calc R . . H16C H 0.3389 0.0486 0.1295 0.100 Uiso 1 1 calc R . . C17 C 0.2369(4) 0.1213(6) 0.1646(4) 0.063(2) Uani 1 1 d . . . H17A H 0.2547 0.0526 0.1897 0.094 Uiso 1 1 calc R . . H17B H 0.2020 0.1043 0.1187 0.094 Uiso 1 1 calc R . . H17C H 0.2162 0.1660 0.1897 0.094 Uiso 1 1 calc R . . C18 C 0.0957(3) 0.5254(5) 0.1595(3) 0.0389(14) Uani 1 1 d . . . C19 C 0.0540(3) 0.4304(6) 0.1449(3) 0.0460(16) Uani 1 1 d . . . C20 C -0.0154(4) 0.4447(7) 0.1362(4) 0.0580(19) Uani 1 1 d . . . H20 H -0.0448 0.3823 0.1268 0.070 Uiso 1 1 calc R . . C21 C -0.0414(4) 0.5486(7) 0.1413(4) 0.061(2) Uani 1 1 d . . . H21 H -0.0882 0.5563 0.1346 0.073 Uiso 1 1 calc R . . C22 C 0.0009(4) 0.6402(7) 0.1562(4) 0.060(2) Uani 1 1 d . . . H22 H -0.0173 0.7103 0.1599 0.071 Uiso 1 1 calc R . . C23 C 0.0709(3) 0.6319(6) 0.1660(3) 0.0485(17) Uani 1 1 d . . . C24 C 0.0791(3) 0.3150(5) 0.1387(4) 0.0490(17) Uani 1 1 d . . . H24 H 0.1282 0.3217 0.1447 0.059 Uiso 1 1 calc R . . C25 C 0.0383(4) 0.2648(7) 0.0668(4) 0.068(2) Uani 1 1 d . . . H25A H -0.0105 0.2595 0.0585 0.102 Uiso 1 1 calc R . . H25B H 0.0562 0.1911 0.0646 0.102 Uiso 1 1 calc R . . H25C H 0.0433 0.3120 0.0317 0.102 Uiso 1 1 calc R . . C26 C 0.0776(4) 0.2374(6) 0.1954(4) 0.065(2) Uani 1 1 d . . . H26A H 0.1097 0.2644 0.2404 0.097 Uiso 1 1 calc R . . H26B H 0.0912 0.1630 0.1879 0.097 Uiso 1 1 calc R . . H26C H 0.0309 0.2354 0.1942 0.097 Uiso 1 1 calc R . . C27 C 0.1155(4) 0.7336(6) 0.1840(4) 0.0574(19) Uani 1 1 d . . . H27 H 0.1624 0.7115 0.1881 0.069 Uiso 1 1 calc R . . C28 C 0.0887(5) 0.8256(7) 0.1281(5) 0.082(3) Uani 1 1 d . . . H28A H 0.0904 0.7990 0.0853 0.123 Uiso 1 1 calc R . . H28B H 0.1177 0.8913 0.1439 0.123 Uiso 1 1 calc R . . H28C H 0.0411 0.8443 0.1199 0.123 Uiso 1 1 calc R . . C29 C 0.1232(5) 0.7828(7) 0.2544(4) 0.077(2) Uani 1 1 d . . . H29A H 0.0780 0.8060 0.2518 0.115 Uiso 1 1 calc R . . H29B H 0.1542 0.8466 0.2654 0.115 Uiso 1 1 calc R . . H29C H 0.1424 0.7268 0.2903 0.115 Uiso 1 1 calc R . . C30 C 0.2062(3) 0.3358(5) 0.3900(3) 0.0357(14) Uani 1 1 d . . . C31 C 0.1606(3) 0.3866(5) 0.4156(3) 0.0395(14) Uani 1 1 d . . . C32 C 0.1440(3) 0.3288(6) 0.4638(3) 0.0491(17) Uani 1 1 d . . . H32 H 0.1134 0.3620 0.4807 0.059 Uiso 1 1 calc R . . C33 C 0.1702(4) 0.2255(6) 0.4877(4) 0.0551(19) Uani 1 1 d . . . H33 H 0.1572 0.1875 0.5197 0.066 Uiso 1 1 calc R . . C34 C 0.2168(3) 0.1780(6) 0.4634(3) 0.0501(17) Uani 1 1 d . . . H34 H 0.2359 0.1077 0.4801 0.060 Uiso 1 1 calc R . . C35 C 0.2358(3) 0.2319(5) 0.4151(3) 0.0414(15) Uani 1 1 d . . . C36 C 0.1307(4) 0.5000(6) 0.3899(4) 0.0666(13) Uani 1 1 d . . . H36 H 0.1654 0.5409 0.3781 0.080 Uiso 1 1 calc R . . C37 C 0.1169(4) 0.5691(6) 0.4436(4) 0.0666(13) Uani 1 1 d . . . H37A H 0.0819 0.5327 0.4553 0.100 Uiso 1 1 calc R . . H37B H 0.1006 0.6425 0.4247 0.100 Uiso 1 1 calc R . . H37C H 0.1596 0.5764 0.4850 0.100 Uiso 1 1 calc R . . C38 C 0.0649(4) 0.4906(6) 0.3236(4) 0.0666(13) Uani 1 1 d . . . H38A H 0.0746 0.4470 0.2897 0.100 Uiso 1 1 calc R . . H38B H 0.0495 0.5645 0.3051 0.100 Uiso 1 1 calc R . . H38C H 0.0288 0.4545 0.3337 0.100 Uiso 1 1 calc R . . C39 C 0.2865(4) 0.1749(6) 0.3907(4) 0.0521(17) Uani 1 1 d . . . H39 H 0.2981 0.2284 0.3612 0.063 Uiso 1 1 calc R . . C40 C 0.2538(5) 0.0728(7) 0.3466(4) 0.082(3) Uani 1 1 d . . . H40A H 0.2419 0.0188 0.3743 0.123 Uiso 1 1 calc R . . H40B H 0.2866 0.0399 0.3302 0.123 Uiso 1 1 calc R . . H40C H 0.2120 0.0947 0.3072 0.123 Uiso 1 1 calc R . . C41 C 0.3543(4) 0.1436(7) 0.4517(4) 0.077(2) Uani 1 1 d . . . H41A H 0.3723 0.2081 0.4813 0.115 Uiso 1 1 calc R . . H41B H 0.3881 0.1189 0.4342 0.115 Uiso 1 1 calc R . . H41C H 0.3454 0.0841 0.4782 0.115 Uiso 1 1 calc R . . C42 C 0.3365(3) 0.7175(5) 0.3546(3) 0.0370(14) Uani 1 1 d . . . C43 C 0.3421(3) 0.7495(5) 0.4214(3) 0.0427(15) Uani 1 1 d . . . C44 C 0.3967(4) 0.8199(6) 0.4601(4) 0.058(2) Uani 1 1 d . . . H44 H 0.4022 0.8407 0.5051 0.069 Uiso 1 1 calc R . . C45 C 0.4426(4) 0.8598(6) 0.4338(4) 0.068(2) Uani 1 1 d . . . H45 H 0.4793 0.9069 0.4609 0.082 Uiso 1 1 calc R . . C46 C 0.4349(4) 0.8308(6) 0.3679(4) 0.061(2) Uani 1 1 d . . . H46 H 0.4663 0.8591 0.3504 0.073 Uiso 1 1 calc R . . C47 C 0.3821(3) 0.7612(5) 0.3270(3) 0.0459(16) Uani 1 1 d . . . C48 C 0.2906(5) 0.7086(8) 0.4498(5) 0.0850(16) Uani 1 1 d . . . H48 H 0.2583 0.6582 0.4141 0.102 Uiso 1 1 calc R . . C49 C 0.2468(5) 0.8022(7) 0.4582(5) 0.0850(16) Uani 1 1 d . . . H49A H 0.2121 0.7720 0.4729 0.128 Uiso 1 1 calc R . . H49B H 0.2238 0.8405 0.4142 0.128 Uiso 1 1 calc R . . H49C H 0.2762 0.8542 0.4928 0.128 Uiso 1 1 calc R . . C50 C 0.3219(5) 0.6417(7) 0.5147(4) 0.0850(16) Uani 1 1 d . . . H50A H 0.3486 0.6903 0.5531 0.128 Uiso 1 1 calc R . . H50B H 0.3522 0.5852 0.5091 0.128 Uiso 1 1 calc R . . H50C H 0.2852 0.6062 0.5243 0.128 Uiso 1 1 calc R . . C51 C 0.3697(4) 0.7335(7) 0.2527(4) 0.0686(13) Uani 1 1 d . . . H51 H 0.3575 0.6535 0.2451 0.082 Uiso 1 1 calc R . . C52 C 0.4321(4) 0.7537(7) 0.2348(4) 0.0686(13) Uani 1 1 d . . . H52A H 0.4437 0.8323 0.2397 0.103 Uiso 1 1 calc R . . H52B H 0.4208 0.7308 0.1873 0.103 Uiso 1 1 calc R . . H52C H 0.4715 0.7109 0.2659 0.103 Uiso 1 1 calc R . . C53 C 0.3081(4) 0.8003(7) 0.2027(4) 0.0686(13) Uani 1 1 d . . . H53A H 0.2680 0.7882 0.2136 0.103 Uiso 1 1 calc R . . H53B H 0.2974 0.7763 0.1555 0.103 Uiso 1 1 calc R . . H53C H 0.3198 0.8789 0.2071 0.103 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Yb1 0.03646(16) 0.03505(16) 0.02568(14) 0.00043(11) 0.01559(11) -0.00004(11) O1 0.048(3) 0.046(2) 0.036(2) 0.0093(19) 0.021(2) -0.001(2) O2 0.052(3) 0.042(2) 0.031(2) -0.0018(18) 0.022(2) 0.000(2) N1 0.035(3) 0.041(3) 0.028(3) -0.004(2) 0.019(2) 0.003(2) N2 0.033(3) 0.043(3) 0.028(3) 0.002(2) 0.010(2) -0.001(2) C1 0.048(4) 0.063(4) 0.050(4) 0.003(3) 0.030(3) 0.004(3) C2 0.027(3) 0.044(3) 0.034(3) -0.005(3) 0.019(3) 0.001(3) C3 0.038(3) 0.040(3) 0.038(3) 0.005(3) 0.018(3) 0.001(3) C4 0.040(3) 0.035(3) 0.027(3) 0.002(2) 0.010(3) 0.004(3) C5 0.050(4) 0.075(5) 0.032(4) 0.009(3) 0.013(3) 0.006(4) C6 0.035(3) 0.042(3) 0.031(3) -0.001(3) 0.018(3) 0.003(3) C7 0.043(4) 0.045(4) 0.036(3) -0.001(3) 0.021(3) 0.002(3) C8 0.043(4) 0.058(4) 0.038(4) 0.004(3) 0.009(3) 0.007(3) C9 0.052(4) 0.058(4) 0.047(4) 0.015(3) 0.018(3) 0.013(4) C10 0.059(4) 0.043(4) 0.055(4) 0.004(3) 0.026(4) 0.010(3) C11 0.044(4) 0.045(4) 0.041(4) -0.002(3) 0.021(3) 0.005(3) C12 0.040(4) 0.050(4) 0.038(4) -0.003(3) 0.007(3) 0.003(3) C13 0.052(5) 0.065(5) 0.072(5) -0.001(4) 0.010(4) -0.007(4) C14 0.085(6) 0.073(5) 0.049(5) -0.028(4) 0.031(4) -0.006(4) C15 0.060(4) 0.043(4) 0.042(4) -0.008(3) 0.018(3) 0.005(3) C16 0.068(5) 0.080(5) 0.054(5) -0.018(4) 0.027(4) 0.015(4) C17 0.051(4) 0.069(5) 0.064(5) -0.003(4) 0.019(4) -0.004(4) C18 0.032(3) 0.055(4) 0.028(3) 0.003(3) 0.011(3) 0.005(3) C19 0.037(4) 0.065(5) 0.037(4) -0.002(3) 0.015(3) -0.002(3) C20 0.049(4) 0.075(5) 0.050(4) -0.005(4) 0.019(3) -0.004(4) C21 0.038(4) 0.092(6) 0.048(4) 0.003(4) 0.012(3) 0.015(4) C22 0.053(4) 0.074(5) 0.057(5) 0.008(4) 0.028(4) 0.020(4) C23 0.047(4) 0.063(5) 0.036(4) 0.007(3) 0.017(3) 0.018(3) C24 0.037(4) 0.048(4) 0.060(5) -0.007(3) 0.018(3) -0.004(3) C25 0.060(5) 0.086(6) 0.066(5) -0.025(4) 0.035(4) -0.016(4) C26 0.068(5) 0.060(5) 0.067(5) 0.004(4) 0.027(4) -0.001(4) C27 0.060(5) 0.050(4) 0.071(5) 0.002(4) 0.035(4) 0.011(4) C28 0.111(7) 0.063(5) 0.085(7) 0.006(5) 0.054(6) 0.003(5) C29 0.093(6) 0.069(5) 0.065(6) -0.004(4) 0.027(5) 0.011(5) C30 0.041(3) 0.042(3) 0.026(3) 0.005(3) 0.016(3) -0.003(3) C31 0.041(4) 0.049(4) 0.030(3) 0.005(3) 0.016(3) 0.002(3) C32 0.048(4) 0.067(5) 0.041(4) 0.003(3) 0.027(3) 0.004(3) C33 0.054(4) 0.069(5) 0.048(4) 0.018(4) 0.027(4) -0.003(4) C34 0.049(4) 0.054(4) 0.047(4) 0.015(3) 0.020(3) 0.003(3) C35 0.045(4) 0.049(4) 0.037(4) 0.003(3) 0.023(3) -0.002(3) C36 0.068(3) 0.071(3) 0.065(3) 0.008(2) 0.031(2) 0.016(3) C37 0.068(3) 0.071(3) 0.065(3) 0.008(2) 0.031(2) 0.016(3) C38 0.068(3) 0.071(3) 0.065(3) 0.008(2) 0.031(2) 0.016(3) C39 0.062(5) 0.051(4) 0.052(4) 0.011(3) 0.032(4) 0.003(4) C40 0.115(7) 0.079(6) 0.067(6) -0.007(5) 0.053(5) 0.016(5) C41 0.068(5) 0.098(7) 0.073(6) 0.019(5) 0.038(5) 0.023(5) C42 0.040(3) 0.032(3) 0.037(3) -0.002(3) 0.013(3) 0.002(3) C43 0.050(4) 0.036(3) 0.036(4) -0.005(3) 0.011(3) 0.010(3) C44 0.063(5) 0.054(4) 0.041(4) -0.014(3) 0.005(4) 0.004(4) C45 0.056(5) 0.052(5) 0.076(6) -0.016(4) 0.006(4) -0.012(4) C46 0.055(5) 0.044(4) 0.087(6) -0.009(4) 0.033(4) -0.013(4) C47 0.056(4) 0.036(3) 0.052(4) 0.006(3) 0.029(3) 0.002(3) C48 0.100(4) 0.087(4) 0.087(4) 0.022(3) 0.057(3) 0.029(3) C49 0.100(4) 0.087(4) 0.087(4) 0.022(3) 0.057(3) 0.029(3) C50 0.100(4) 0.087(4) 0.087(4) 0.022(3) 0.057(3) 0.029(3) C51 0.080(3) 0.073(3) 0.069(3) 0.004(2) 0.046(3) -0.004(3) C52 0.080(3) 0.073(3) 0.069(3) 0.004(2) 0.046(3) -0.004(3) C53 0.080(3) 0.073(3) 0.069(3) 0.004(2) 0.046(3) -0.004(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Yb1 O1 2.017(4) . ? Yb1 O2 2.022(4) . ? Yb1 N1 2.251(4) . ? Yb1 N2 2.261(4) . ? Yb1 C2 3.100(5) . ? Yb1 C4 3.140(5) . ? Yb1 C3 3.359(6) . ? O1 C30 1.357(6) . ? O2 C42 1.369(7) . ? N1 C2 1.337(7) . ? N1 C6 1.443(7) . ? N2 C4 1.331(7) . ? N2 C18 1.450(7) . ? C1 C2 1.526(7) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C1 H1C 0.9700 . ? C2 C3 1.372(8) . ? C3 C4 1.398(8) . ? C3 H3 0.9400 . ? C4 C5 1.526(8) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C5 H5C 0.9700 . ? C6 C7 1.405(8) . ? C6 C11 1.408(8) . ? C7 C8 1.386(8) . ? C7 C12 1.511(9) . ? C8 C9 1.363(9) . ? C8 H8 0.9400 . ? C9 C10 1.374(9) . ? C9 H9 0.9400 . ? C10 C11 1.395(8) . ? C10 H10 0.9400 . ? C11 C15 1.527(8) . ? C12 C14 1.527(9) . ? C12 C13 1.536(9) . ? C12 H12 0.9900 . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 H13C 0.9700 . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 H14C 0.9700 . ? C15 C17 1.538(9) . ? C15 C16 1.539(9) . ? C15 H15 0.9900 . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C16 H16C 0.9700 . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C17 H17C 0.9700 . ? C18 C19 1.394(9) . ? C18 C23 1.408(9) . ? C19 C20 1.406(9) . ? C19 C24 1.507(9) . ? C20 C21 1.383(10) . ? C20 H20 0.9400 . ? C21 C22 1.369(10) . ? C21 H21 0.9400 . ? C22 C23 1.404(9) . ? C22 H22 0.9400 . ? C23 C27 1.493(10) . ? C24 C26 1.526(9) . ? C24 C25 1.531(9) . ? C24 H24 0.9900 . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C25 H25C 0.9700 . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C26 H26C 0.9700 . ? C27 C29 1.541(10) . ? C27 C28 1.545(10) . ? C27 H27 0.9900 . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C28 H28C 0.9700 . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C29 H29C 0.9700 . ? C30 C35 1.399(8) . ? C30 C31 1.414(8) . ? C31 C32 1.385(8) . ? C31 C36 1.505(9) . ? C32 C33 1.369(9) . ? C32 H32 0.9400 . ? C33 C34 1.396(9) . ? C33 H33 0.9400 . ? C34 C35 1.392(8) . ? C34 H34 0.9400 . ? C35 C39 1.519(9) . ? C36 C37 1.521(10) . ? C36 C38 1.522(10) . ? C36 H36 0.9900 . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C37 H37C 0.9700 . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C38 H38C 0.9700 . ? C39 C40 1.525(10) . ? C39 C41 1.530(9) . ? C39 H39 0.9900 . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? C40 H40C 0.9700 . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C41 H41C 0.9700 . ? C42 C47 1.409(8) . ? C42 C43 1.415(8) . ? C43 C44 1.392(9) . ? C43 C48 1.513(10) . ? C44 C45 1.379(11) . ? C44 H44 0.9400 . ? C45 C46 1.373(11) . ? C45 H45 0.9400 . ? C46 C47 1.379(9) . ? C46 H46 0.9400 . ? C47 C51 1.514(10) . ? C48 C50 1.491(11) . ? C48 C49 1.508(11) . ? C48 H48 0.9900 . ? C49 H49A 0.9700 . ? C49 H49B 0.9700 . ? C49 H49C 0.9700 . ? C50 H50A 0.9700 . ? C50 H50B 0.9700 . ? C50 H50C 0.9700 . ? C51 C52 1.523(10) . ? C51 C53 1.526(10) . ? C51 H51 0.9900 . ? C52 H52A 0.9700 . ? C52 H52B 0.9700 . ? C52 H52C 0.9700 . ? C53 H53A 0.9700 . ? C53 H53B 0.9700 . ? C53 H53C 0.9700 . ? 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 Yb1 O2 116.89(16) . . ? O1 Yb1 N1 114.34(17) . . ? O2 Yb1 N1 113.47(16) . . ? O1 Yb1 N2 115.82(17) . . ? O2 Yb1 N2 107.80(16) . . ? N1 Yb1 N2 83.97(17) . . ? O1 Yb1 C2 134.86(16) . . ? O2 Yb1 C2 102.37(15) . . ? N1 Yb1 C2 22.53(16) . . ? N2 Yb1 C2 67.86(16) . . ? O1 Yb1 C4 133.69(16) . . ? O2 Yb1 C4 101.99(15) . . ? N1 Yb1 C4 66.63(16) . . ? N2 Yb1 C4 21.63(16) . . ? C2 Yb1 C4 47.69(15) . . ? O1 Yb1 C3 144.71(15) . . ? O2 Yb1 C3 98.37(15) . . ? N1 Yb1 C3 45.45(15) . . ? N2 Yb1 C3 45.91(15) . . ? C2 Yb1 C3 24.11(14) . . ? C4 Yb1 C3 24.55(14) . . ? C30 O1 Yb1 170.5(4) . . ? C42 O2 Yb1 156.1(4) . . ? C2 N1 C6 119.5(4) . . ? C2 N1 Yb1 117.3(4) . . ? C6 N1 Yb1 121.4(3) . . ? C4 N2 C18 120.1(5) . . ? C4 N2 Yb1 119.6(4) . . ? C18 N2 Yb1 119.4(3) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C2 C3 124.4(5) . . ? N1 C2 C1 119.0(5) . . ? C3 C2 C1 116.6(5) . . ? N1 C2 Yb1 40.2(3) . . ? C3 C2 Yb1 88.6(3) . . ? C1 C2 Yb1 148.6(4) . . ? C2 C3 C4 131.2(5) . . ? C2 C3 Yb1 67.3(3) . . ? C4 C3 Yb1 68.9(3) . . ? C2 C3 H3 114.4 . . ? C4 C3 H3 114.4 . . ? Yb1 C3 H3 154.4 . . ? N2 C4 C3 124.3(5) . . ? N2 C4 C5 119.1(5) . . ? C3 C4 C5 116.5(5) . . ? N2 C4 Yb1 38.8(3) . . ? C3 C4 Yb1 86.6(3) . . ? C5 C4 Yb1 156.1(4) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C7 C6 C11 120.8(6) . . ? C7 C6 N1 119.8(5) . . ? C11 C6 N1 119.2(5) . . ? C8 C7 C6 118.4(6) . . ? C8 C7 C12 119.6(6) . . ? C6 C7 C12 122.0(6) . . ? C9 C8 C7 121.8(6) . . ? C9 C8 H8 119.1 . . ? C7 C8 H8 119.1 . . ? C8 C9 C10 119.5(6) . . ? C8 C9 H9 120.3 . . ? C10 C9 H9 120.3 . . ? C9 C10 C11 122.1(6) . . ? C9 C10 H10 119.0 . . ? C11 C10 H10 119.0 . . ? C10 C11 C6 117.4(6) . . ? C10 C11 C15 119.7(6) . . ? C6 C11 C15 122.9(6) . . ? C7 C12 C14 112.8(6) . . ? C7 C12 C13 111.5(6) . . ? C14 C12 C13 110.4(6) . . ? C7 C12 H12 107.3 . . ? C14 C12 H12 107.3 . . ? C13 C12 H12 107.3 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C11 C15 C17 109.8(6) . . ? C11 C15 C16 112.7(6) . . ? C17 C15 C16 111.1(6) . . ? C11 C15 H15 107.7 . . ? C17 C15 H15 107.7 . . ? C16 C15 H15 107.7 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C19 C18 C23 122.7(6) . . ? C19 C18 N2 118.1(5) . . ? C23 C18 N2 119.2(6) . . ? C18 C19 C20 117.1(6) . . ? C18 C19 C24 124.1(5) . . ? C20 C19 C24 118.8(6) . . ? C21 C20 C19 121.4(7) . . ? C21 C20 H20 119.3 . . ? C19 C20 H20 119.3 . . ? C22 C21 C20 120.2(7) . . ? C22 C21 H21 119.9 . . ? C20 C21 H21 119.9 . . ? C21 C22 C23 121.4(7) . . ? C21 C22 H22 119.3 . . ? C23 C22 H22 119.3 . . ? C22 C23 C18 117.2(7) . . ? C22 C23 C27 119.5(6) . . ? C18 C23 C27 123.3(6) . . ? C19 C24 C26 112.0(6) . . ? C19 C24 C25 111.9(6) . . ? C26 C24 C25 110.7(6) . . ? C19 C24 H24 107.3 . . ? C26 C24 H24 107.3 . . ? C25 C24 H24 107.3 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C23 C27 C29 111.7(6) . . ? C23 C27 C28 113.1(6) . . ? C29 C27 C28 108.9(6) . . ? C23 C27 H27 107.6 . . ? C29 C27 H27 107.6 . . ? C28 C27 H27 107.6 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? O1 C30 C35 119.4(5) . . ? O1 C30 C31 120.1(5) . . ? C35 C30 C31 120.5(5) . . ? C32 C31 C30 118.2(6) . . ? C32 C31 C36 121.6(6) . . ? C30 C31 C36 120.2(6) . . ? C33 C32 C31 122.8(6) . . ? C33 C32 H32 118.6 . . ? C31 C32 H32 118.6 . . ? C32 C33 C34 118.2(6) . . ? C32 C33 H33 120.9 . . ? C34 C33 H33 120.9 . . ? C35 C34 C33 121.9(6) . . ? C35 C34 H34 119.1 . . ? C33 C34 H34 119.1 . . ? C34 C35 C30 118.4(6) . . ? C34 C35 C39 119.0(6) . . ? C30 C35 C39 122.6(5) . . ? C31 C36 C37 113.8(6) . . ? C31 C36 C38 110.8(6) . . ? C37 C36 C38 110.4(6) . . ? C31 C36 H36 107.2 . . ? C37 C36 H36 107.2 . . ? C38 C36 H36 107.2 . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C36 C38 H38A 109.5 . . ? C36 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C36 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C35 C39 C40 111.2(6) . . ? C35 C39 C41 111.7(6) . . ? C40 C39 C41 110.6(6) . . ? C35 C39 H39 107.7 . . ? C40 C39 H39 107.7 . . ? C41 C39 H39 107.7 . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C39 C41 H41A 109.5 . . ? C39 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C39 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? O2 C42 C47 120.1(5) . . ? O2 C42 C43 119.2(5) . . ? C47 C42 C43 120.7(6) . . ? C44 C43 C42 117.8(6) . . ? C44 C43 C48 121.1(7) . . ? C42 C43 C48 121.1(6) . . ? C45 C44 C43 121.4(7) . . ? C45 C44 H44 119.3 . . ? C43 C44 H44 119.3 . . ? C46 C45 C44 120.0(7) . . ? C46 C45 H45 120.0 . . ? C44 C45 H45 120.0 . . ? C45 C46 C47 121.5(7) . . ? C45 C46 H46 119.2 . . ? C47 C46 H46 119.2 . . ? C46 C47 C42 118.5(6) . . ? C46 C47 C51 122.6(7) . . ? C42 C47 C51 118.8(6) . . ? C50 C48 C49 111.0(7) . . ? C50 C48 C43 114.6(7) . . ? C49 C48 C43 111.9(7) . . ? C50 C48 H48 106.3 . . ? C49 C48 H48 106.3 . . ? C43 C48 H48 106.3 . . ? C48 C49 H49A 109.5 . . ? C48 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C48 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C48 C50 H50A 109.5 . . ? C48 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C48 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C47 C51 C52 114.4(7) . . ? C47 C51 C53 110.1(6) . . ? C52 C51 C53 108.7(6) . . ? C47 C51 H51 107.8 . . ? C52 C51 H51 107.8 . . ? C53 C51 H51 107.8 . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C51 C53 H53A 109.5 . . ? C51 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C51 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 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 O2 Yb1 O1 C30 9(2) . . . . ? N1 Yb1 O1 C30 145(2) . . . . ? N2 Yb1 O1 C30 -119(2) . . . . ? C2 Yb1 O1 C30 157(2) . . . . ? C4 Yb1 O1 C30 -134(2) . . . . ? C3 Yb1 O1 C30 -168(2) . . . . ? O1 Yb1 O2 C42 84.5(9) . . . . ? N1 Yb1 O2 C42 -51.9(9) . . . . ? N2 Yb1 O2 C42 -143.0(9) . . . . ? C2 Yb1 O2 C42 -72.6(9) . . . . ? C4 Yb1 O2 C42 -121.4(9) . . . . ? C3 Yb1 O2 C42 -96.8(9) . . . . ? O1 Yb1 N1 C2 158.4(4) . . . . ? O2 Yb1 N1 C2 -64.1(4) . . . . ? N2 Yb1 N1 C2 42.7(4) . . . . ? C4 Yb1 N1 C2 29.3(4) . . . . ? C3 Yb1 N1 C2 14.1(3) . . . . ? O1 Yb1 N1 C6 -36.8(4) . . . . ? O2 Yb1 N1 C6 100.7(4) . . . . ? N2 Yb1 N1 C6 -152.5(4) . . . . ? C2 Yb1 N1 C6 164.8(7) . . . . ? C4 Yb1 N1 C6 -165.9(4) . . . . ? C3 Yb1 N1 C6 178.9(5) . . . . ? O1 Yb1 N2 C4 -149.5(4) . . . . ? O2 Yb1 N2 C4 77.4(4) . . . . ? N1 Yb1 N2 C4 -35.3(4) . . . . ? C2 Yb1 N2 C4 -19.0(4) . . . . ? C3 Yb1 N2 C4 -7.0(4) . . . . ? O1 Yb1 N2 C18 40.9(5) . . . . ? O2 Yb1 N2 C18 -92.2(4) . . . . ? N1 Yb1 N2 C18 155.1(4) . . . . ? C2 Yb1 N2 C18 171.4(4) . . . . ? C4 Yb1 N2 C18 -169.6(7) . . . . ? C3 Yb1 N2 C18 -176.6(5) . . . . ? C6 N1 C2 C3 163.9(5) . . . . ? Yb1 N1 C2 C3 -31.0(7) . . . . ? C6 N1 C2 C1 -16.3(8) . . . . ? Yb1 N1 C2 C1 148.8(4) . . . . ? C6 N1 C2 Yb1 -165.1(7) . . . . ? O1 Yb1 C2 N1 -28.2(5) . . . . ? O2 Yb1 C2 N1 122.4(4) . . . . ? N2 Yb1 C2 N1 -133.2(4) . . . . ? C4 Yb1 C2 N1 -142.6(5) . . . . ? C3 Yb1 C2 N1 -154.8(6) . . . . ? O1 Yb1 C2 C3 126.6(4) . . . . ? O2 Yb1 C2 C3 -82.8(4) . . . . ? N1 Yb1 C2 C3 154.8(6) . . . . ? N2 Yb1 C2 C3 21.6(3) . . . . ? C4 Yb1 C2 C3 12.2(3) . . . . ? O1 Yb1 C2 C1 -88.5(8) . . . . ? O2 Yb1 C2 C1 62.1(8) . . . . ? N1 Yb1 C2 C1 -60.3(8) . . . . ? N2 Yb1 C2 C1 166.5(8) . . . . ? C4 Yb1 C2 C1 157.2(9) . . . . ? C3 Yb1 C2 C1 144.9(10) . . . . ? N1 C2 C3 C4 -8.4(10) . . . . ? C1 C2 C3 C4 171.7(6) . . . . ? Yb1 C2 C3 C4 -27.9(7) . . . . ? N1 C2 C3 Yb1 19.4(5) . . . . ? C1 C2 C3 Yb1 -160.4(6) . . . . ? O1 Yb1 C3 C2 -80.3(4) . . . . ? O2 Yb1 C3 C2 101.6(4) . . . . ? N1 Yb1 C3 C2 -13.2(3) . . . . ? N2 Yb1 C3 C2 -151.7(4) . . . . ? C4 Yb1 C3 C2 -157.8(6) . . . . ? O1 Yb1 C3 C4 77.6(4) . . . . ? O2 Yb1 C3 C4 -100.5(3) . . . . ? N1 Yb1 C3 C4 144.6(4) . . . . ? N2 Yb1 C3 C4 6.2(3) . . . . ? C2 Yb1 C3 C4 157.8(6) . . . . ? C18 N2 C4 C3 -175.8(5) . . . . ? Yb1 N2 C4 C3 14.7(8) . . . . ? C18 N2 C4 C5 1.5(8) . . . . ? Yb1 N2 C4 C5 -168.0(4) . . . . ? C18 N2 C4 Yb1 169.5(7) . . . . ? C2 C3 C4 N2 18.4(10) . . . . ? Yb1 C3 C4 N2 -9.1(5) . . . . ? C2 C3 C4 C5 -159.0(6) . . . . ? Yb1 C3 C4 C5 173.5(6) . . . . ? C2 C3 C4 Yb1 27.5(7) . . . . ? O1 Yb1 C4 N2 39.2(5) . . . . ? O2 Yb1 C4 N2 -108.2(4) . . . . ? N1 Yb1 C4 N2 141.2(5) . . . . ? C2 Yb1 C4 N2 155.9(5) . . . . ? C3 Yb1 C4 N2 167.9(6) . . . . ? O1 Yb1 C4 C3 -128.7(3) . . . . ? O2 Yb1 C4 C3 83.9(3) . . . . ? N1 Yb1 C4 C3 -26.7(3) . . . . ? N2 Yb1 C4 C3 -167.9(6) . . . . ? C2 Yb1 C4 C3 -12.0(3) . . . . ? O1 Yb1 C4 C5 65.8(11) . . . . ? O2 Yb1 C4 C5 -81.6(11) . . . . ? N1 Yb1 C4 C5 167.8(11) . . . . ? N2 Yb1 C4 C5 26.6(9) . . . . ? C2 Yb1 C4 C5 -177.5(11) . . . . ? C3 Yb1 C4 C5 -165.5(12) . . . . ? C2 N1 C6 C7 112.6(6) . . . . ? Yb1 N1 C6 C7 -51.8(7) . . . . ? C2 N1 C6 C11 -73.4(7) . . . . ? Yb1 N1 C6 C11 122.2(5) . . . . ? C11 C6 C7 C8 -1.0(9) . . . . ? N1 C6 C7 C8 172.9(5) . . . . ? C11 C6 C7 C12 178.1(6) . . . . ? N1 C6 C7 C12 -7.9(9) . . . . ? C6 C7 C8 C9 0.0(10) . . . . ? C12 C7 C8 C9 -179.1(6) . . . . ? C7 C8 C9 C10 0.6(11) . . . . ? C8 C9 C10 C11 -0.4(11) . . . . ? C9 C10 C11 C6 -0.5(10) . . . . ? C9 C10 C11 C15 179.8(6) . . . . ? C7 C6 C11 C10 1.2(9) . . . . ? N1 C6 C11 C10 -172.7(5) . . . . ? C7 C6 C11 C15 -179.2(6) . . . . ? N1 C6 C11 C15 6.9(9) . . . . ? C8 C7 C12 C14 -62.1(8) . . . . ? C6 C7 C12 C14 118.8(7) . . . . ? C8 C7 C12 C13 62.8(8) . . . . ? C6 C7 C12 C13 -116.4(7) . . . . ? C10 C11 C15 C17 76.0(7) . . . . ? C6 C11 C15 C17 -103.6(7) . . . . ? C10 C11 C15 C16 -48.4(9) . . . . ? C6 C11 C15 C16 132.0(7) . . . . ? C4 N2 C18 C19 97.2(7) . . . . ? Yb1 N2 C18 C19 -93.3(6) . . . . ? C4 N2 C18 C23 -84.7(7) . . . . ? Yb1 N2 C18 C23 84.8(6) . . . . ? C23 C18 C19 C20 0.3(9) . . . . ? N2 C18 C19 C20 178.4(5) . . . . ? C23 C18 C19 C24 -179.1(6) . . . . ? N2 C18 C19 C24 -1.0(9) . . . . ? C18 C19 C20 C21 0.6(10) . . . . ? C24 C19 C20 C21 -180.0(6) . . . . ? C19 C20 C21 C22 -1.0(11) . . . . ? C20 C21 C22 C23 0.5(11) . . . . ? C21 C22 C23 C18 0.4(10) . . . . ? C21 C22 C23 C27 -178.4(7) . . . . ? C19 C18 C23 C22 -0.8(9) . . . . ? N2 C18 C23 C22 -178.8(5) . . . . ? C19 C18 C23 C27 177.9(6) . . . . ? N2 C18 C23 C27 -0.1(9) . . . . ? C18 C19 C24 C26 115.1(7) . . . . ? C20 C19 C24 C26 -64.3(8) . . . . ? C18 C19 C24 C25 -119.9(7) . . . . ? C20 C19 C24 C25 60.7(8) . . . . ? C22 C23 C27 C29 62.9(8) . . . . ? C18 C23 C27 C29 -115.8(7) . . . . ? C22 C23 C27 C28 -60.4(9) . . . . ? C18 C23 C27 C28 120.9(7) . . . . ? Yb1 O1 C30 C35 -133(2) . . . . ? Yb1 O1 C30 C31 46(3) . . . . ? O1 C30 C31 C32 178.5(5) . . . . ? C35 C30 C31 C32 -2.6(9) . . . . ? O1 C30 C31 C36 -0.7(9) . . . . ? C35 C30 C31 C36 178.2(6) . . . . ? C30 C31 C32 C33 0.5(10) . . . . ? C36 C31 C32 C33 179.7(7) . . . . ? C31 C32 C33 C34 1.4(11) . . . . ? C32 C33 C34 C35 -1.2(10) . . . . ? C33 C34 C35 C30 -0.9(10) . . . . ? C33 C34 C35 C39 -179.8(6) . . . . ? O1 C30 C35 C34 -178.4(6) . . . . ? C31 C30 C35 C34 2.8(9) . . . . ? O1 C30 C35 C39 0.5(9) . . . . ? C31 C30 C35 C39 -178.4(6) . . . . ? C32 C31 C36 C37 31.9(10) . . . . ? C30 C31 C36 C37 -148.9(6) . . . . ? C32 C31 C36 C38 -93.2(8) . . . . ? C30 C31 C36 C38 86.0(8) . . . . ? C34 C35 C39 C40 68.8(8) . . . . ? C30 C35 C39 C40 -110.1(7) . . . . ? C34 C35 C39 C41 -55.3(8) . . . . ? C30 C35 C39 C41 125.8(7) . . . . ? Yb1 O2 C42 C47 79.5(11) . . . . ? Yb1 O2 C42 C43 -99.0(9) . . . . ? O2 C42 C43 C44 174.7(5) . . . . ? C47 C42 C43 C44 -3.8(9) . . . . ? O2 C42 C43 C48 -5.2(9) . . . . ? C47 C42 C43 C48 176.3(6) . . . . ? C42 C43 C44 C45 1.7(10) . . . . ? C48 C43 C44 C45 -178.3(7) . . . . ? C43 C44 C45 C46 0.4(11) . . . . ? C44 C45 C46 C47 -0.6(12) . . . . ? C45 C46 C47 C42 -1.4(10) . . . . ? C45 C46 C47 C51 176.1(7) . . . . ? O2 C42 C47 C46 -174.9(6) . . . . ? C43 C42 C47 C46 3.6(9) . . . . ? O2 C42 C47 C51 7.5(9) . . . . ? C43 C42 C47 C51 -174.0(6) . . . . ? C44 C43 C48 C50 -60.8(10) . . . . ? C42 C43 C48 C50 119.2(8) . . . . ? C44 C43 C48 C49 66.6(10) . . . . ? C42 C43 C48 C49 -113.4(8) . . . . ? C46 C47 C51 C52 20.1(10) . . . . ? C42 C47 C51 C52 -162.4(6) . . . . ? C46 C47 C51 C53 -102.6(8) . . . . ? C42 C47 C51 C53 74.9(8) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.458 _refine_diff_density_min -1.062 _refine_diff_density_rms 0.100 #===================================================end data_complex3 _database_code_depnum_ccdc_archive 'CCDC 764802' #TrackingRef 'shelxl1-5.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C74 H100 Cl2 N4 O2 Yb2' _chemical_formula_sum 'C74 H100 Cl2 N4 O2 Yb2' _chemical_formula_weight 1494.56 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 19.0868(11) _cell_length_b 13.0521(7) _cell_length_c 29.3659(18) _cell_angle_alpha 90.00 _cell_angle_beta 99.882(2) _cell_angle_gamma 90.00 _cell_volume 7207.2(7) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 28027 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.377 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3048 _exptl_absorpt_coefficient_mu 2.698 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.508 _exptl_absorpt_correction_T_max 0.806 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 36530 _diffrn_reflns_av_R_equivalents 0.1003 _diffrn_reflns_av_sigmaI/netI 0.1338 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 3.12 _diffrn_reflns_theta_max 25.50 _reflns_number_total 13355 _reflns_number_gt 8877 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0173P)^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 13355 _refine_ls_number_parameters 782 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1303 _refine_ls_R_factor_gt 0.0802 _refine_ls_wR_factor_ref 0.1200 _refine_ls_wR_factor_gt 0.1042 _refine_ls_goodness_of_fit_ref 1.110 _refine_ls_restrained_S_all 1.110 _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 Yb1 Yb 0.77787(2) 0.30336(3) 0.307664(14) 0.04002(13) Uani 1 1 d . . . Yb2 Yb 0.74757(2) 0.23789(3) 0.443928(14) 0.04213(13) Uani 1 1 d . . . Cl1 Cl 0.72349(16) 0.1643(2) 0.35717(9) 0.0660(8) Uani 1 1 d . . . Cl2 Cl 0.79705(17) 0.3793(2) 0.39318(9) 0.0706(9) Uani 1 1 d . . . O1 O 0.7239(3) 0.4208(4) 0.2757(2) 0.0473(17) Uani 1 1 d . . . O2 O 0.8287(3) 0.2418(5) 0.4986(2) 0.0485(17) Uani 1 1 d . . . N1 N 0.8879(4) 0.3263(6) 0.2916(3) 0.042(2) Uani 1 1 d . . . N2 N 0.7681(4) 0.1903(5) 0.2481(2) 0.0382(18) Uani 1 1 d . . . N3 N 0.6932(4) 0.0931(6) 0.4622(3) 0.042(2) Uani 1 1 d . . . N4 N 0.6601(4) 0.3158(6) 0.4732(2) 0.0407(19) Uani 1 1 d . . . C1 C 0.9763(5) 0.3548(8) 0.2401(3) 0.060(3) Uani 1 1 d . . . H1A H 0.9793 0.4268 0.2485 0.090 Uiso 1 1 calc R . . H1B H 0.9779 0.3477 0.2074 0.090 Uiso 1 1 calc R . . H1C H 1.0159 0.3181 0.2580 0.090 Uiso 1 1 calc R . . C2 C 0.9073(5) 0.3111(7) 0.2501(3) 0.044(2) Uani 1 1 d . . . C3 C 0.8683(5) 0.2560(7) 0.2140(3) 0.047(3) Uani 1 1 d . . . H3 H 0.8863 0.2580 0.1861 0.056 Uiso 1 1 calc R . . C4 C 0.8061(5) 0.1977(7) 0.2125(3) 0.046(3) Uani 1 1 d . . . C5 C 0.7809(6) 0.1395(7) 0.1672(3) 0.063(3) Uani 1 1 d . . . H5A H 0.7572 0.0767 0.1737 0.095 Uiso 1 1 calc R . . H5B H 0.8215 0.1230 0.1528 0.095 Uiso 1 1 calc R . . H5C H 0.7480 0.1820 0.1465 0.095 Uiso 1 1 calc R . . C6 C 0.9414(5) 0.3742(8) 0.3263(3) 0.047(3) Uani 1 1 d . . . C7 C 0.9370(5) 0.4793(8) 0.3355(4) 0.055(3) Uani 1 1 d . . . C8 C 0.9885(6) 0.5233(9) 0.3696(4) 0.060(3) Uani 1 1 d . . . H8 H 0.9860 0.5933 0.3766 0.072 Uiso 1 1 calc R . . C9 C 1.0419(6) 0.4646(11) 0.3926(4) 0.080(4) Uani 1 1 d . . . H9 H 1.0759 0.4949 0.4156 0.096 Uiso 1 1 calc R . . C10 C 1.0474(6) 0.3626(9) 0.3832(4) 0.066(3) Uani 1 1 d . . . H10 H 1.0857 0.3247 0.3993 0.079 Uiso 1 1 calc R . . C11 C 0.9977(5) 0.3146(9) 0.3504(4) 0.056(3) Uani 1 1 d . . . C12 C 0.8803(6) 0.5494(8) 0.3086(4) 0.072(4) Uani 1 1 d . . . H12 H 0.8443 0.5055 0.2896 0.087 Uiso 1 1 calc R . . C13 C 0.9134(8) 0.6183(10) 0.2758(5) 0.123(6) Uani 1 1 d . . . H13A H 0.9434 0.6693 0.2935 0.184 Uiso 1 1 calc R . . H13B H 0.8760 0.6523 0.2546 0.184 Uiso 1 1 calc R . . H13C H 0.9418 0.5770 0.2584 0.184 Uiso 1 1 calc R . . C14 C 0.8416(6) 0.6174(9) 0.3389(4) 0.080(4) Uani 1 1 d . . . H14A H 0.8246 0.5757 0.3621 0.120 Uiso 1 1 calc R . . H14B H 0.8016 0.6507 0.3197 0.120 Uiso 1 1 calc R . . H14C H 0.8741 0.6690 0.3540 0.120 Uiso 1 1 calc R . . C15 C 1.0028(5) 0.2017(8) 0.3415(4) 0.056(3) Uani 1 1 d . . . H15 H 0.9805 0.1897 0.3089 0.067 Uiso 1 1 calc R . . C16 C 1.0792(5) 0.1618(8) 0.3471(4) 0.072(3) Uani 1 1 d . . . H16A H 1.1066 0.2052 0.3299 0.108 Uiso 1 1 calc R . . H16B H 1.0789 0.0922 0.3354 0.108 Uiso 1 1 calc R . . H16C H 1.1004 0.1625 0.3796 0.108 Uiso 1 1 calc R . . C17 C 0.9612(6) 0.1401(8) 0.3713(4) 0.084(4) Uani 1 1 d . . . H17A H 0.9812 0.1508 0.4036 0.126 Uiso 1 1 calc R . . H17B H 0.9638 0.0680 0.3638 0.126 Uiso 1 1 calc R . . H17C H 0.9119 0.1620 0.3655 0.126 Uiso 1 1 calc R . . C18 C 0.7118(5) 0.1130(8) 0.2429(3) 0.043(2) Uani 1 1 d . . . C19 C 0.7298(5) 0.0121(8) 0.2545(4) 0.051(3) Uani 1 1 d . . . C20 C 0.6749(6) -0.0592(8) 0.2519(4) 0.064(3) Uani 1 1 d . . . H20 H 0.6858 -0.1278 0.2599 0.077 Uiso 1 1 calc R . . C21 C 0.6048(6) -0.0313(9) 0.2378(4) 0.071(4) Uani 1 1 d . . . H21 H 0.5682 -0.0800 0.2365 0.085 Uiso 1 1 calc R . . C22 C 0.5894(6) 0.0683(10) 0.2257(4) 0.067(3) Uani 1 1 d . . . H22 H 0.5416 0.0867 0.2159 0.080 Uiso 1 1 calc R . . C23 C 0.6411(5) 0.1439(8) 0.2272(3) 0.047(3) Uani 1 1 d . . . C24 C 0.8059(6) -0.0220(8) 0.2685(4) 0.070(4) Uani 1 1 d . . . H24 H 0.8373 0.0381 0.2677 0.084 Uiso 1 1 calc R . . C25 C 0.8208(7) -0.0676(9) 0.3172(5) 0.107(5) Uani 1 1 d . . . H25A H 0.8102 -0.0171 0.3393 0.161 Uiso 1 1 calc R . . H25B H 0.8704 -0.0872 0.3248 0.161 Uiso 1 1 calc R . . H25C H 0.7911 -0.1276 0.3184 0.161 Uiso 1 1 calc R . . C26 C 0.8246(7) -0.1033(11) 0.2339(5) 0.125(6) Uani 1 1 d . . . H26A H 0.7861 -0.1526 0.2274 0.188 Uiso 1 1 calc R . . H26B H 0.8681 -0.1383 0.2473 0.188 Uiso 1 1 calc R . . H26C H 0.8311 -0.0697 0.2055 0.188 Uiso 1 1 calc R . . C27 C 0.6203(5) 0.2499(8) 0.2136(3) 0.057(3) Uani 1 1 d . . . H27 H 0.6639 0.2922 0.2172 0.068 Uiso 1 1 calc R . . C28 C 0.5838(8) 0.2559(11) 0.1632(4) 0.137(7) Uani 1 1 d . . . H28A H 0.6124 0.2202 0.1439 0.205 Uiso 1 1 calc R . . H28B H 0.5787 0.3271 0.1537 0.205 Uiso 1 1 calc R . . H28C H 0.5372 0.2243 0.1598 0.205 Uiso 1 1 calc R . . C29 C 0.5700(5) 0.2967(9) 0.2446(4) 0.078(4) Uani 1 1 d . . . H29A H 0.5252 0.2598 0.2396 0.117 Uiso 1 1 calc R . . H29B H 0.5614 0.3683 0.2367 0.117 Uiso 1 1 calc R . . H29C H 0.5920 0.2911 0.2768 0.117 Uiso 1 1 calc R . . C30 C 0.6942(5) 0.5075(8) 0.2552(4) 0.054(3) Uani 1 1 d . . . C31 C 0.6518(5) 0.5699(8) 0.2778(4) 0.053(3) Uani 1 1 d . . . C32 C 0.6245(6) 0.6588(8) 0.2570(5) 0.068(4) Uani 1 1 d . . . H32 H 0.5971 0.7021 0.2726 0.082 Uiso 1 1 calc R . . C33 C 0.6364(7) 0.6851(9) 0.2139(5) 0.081(4) Uani 1 1 d . . . H33 H 0.6169 0.7461 0.2003 0.097 Uiso 1 1 calc R . . C34 C 0.6763(7) 0.6243(9) 0.1903(4) 0.078(4) Uani 1 1 d . . . H34 H 0.6841 0.6434 0.1607 0.093 Uiso 1 1 calc R . . C35 C 0.7055(6) 0.5336(8) 0.2106(4) 0.054(3) Uani 1 1 d . . . C36 C 0.6392(6) 0.5402(9) 0.3251(4) 0.073(4) Uani 1 1 d . . . H36A H 0.6145 0.4750 0.3234 0.109 Uiso 1 1 calc R . . H36B H 0.6105 0.5922 0.3367 0.109 Uiso 1 1 calc R . . H36C H 0.6845 0.5341 0.3457 0.109 Uiso 1 1 calc R . . C37 C 0.7515(6) 0.4687(9) 0.1845(4) 0.083(4) Uani 1 1 d . . . H37A H 0.7980 0.4596 0.2034 0.125 Uiso 1 1 calc R . . H37B H 0.7566 0.5028 0.1559 0.125 Uiso 1 1 calc R . . H37C H 0.7293 0.4024 0.1776 0.125 Uiso 1 1 calc R . . C38 C 0.6560(6) -0.0169(8) 0.5231(4) 0.066(3) Uani 1 1 d . . . H38A H 0.6332 -0.0648 0.4999 0.099 Uiso 1 1 calc R . . H38B H 0.6268 -0.0083 0.5468 0.099 Uiso 1 1 calc R . . H38C H 0.7023 -0.0432 0.5370 0.099 Uiso 1 1 calc R . . C39 C 0.6651(5) 0.0865(8) 0.5003(4) 0.055(3) Uani 1 1 d . . . C40 C 0.6415(5) 0.1729(8) 0.5222(3) 0.058(3) Uani 1 1 d . . . H40 H 0.6298 0.1591 0.5514 0.069 Uiso 1 1 calc R . . C41 C 0.6323(5) 0.2750(9) 0.5085(3) 0.055(3) Uani 1 1 d . . . C42 C 0.5867(6) 0.3405(8) 0.5352(4) 0.077(4) Uani 1 1 d . . . H42A H 0.6077 0.4080 0.5405 0.116 Uiso 1 1 calc R . . H42B H 0.5842 0.3083 0.5646 0.116 Uiso 1 1 calc R . . H42C H 0.5391 0.3468 0.5174 0.116 Uiso 1 1 calc R . . C43 C 0.6981(6) -0.0041(8) 0.4384(3) 0.052(3) Uani 1 1 d . . . C44 C 0.6414(6) -0.0413(8) 0.4059(4) 0.056(3) Uani 1 1 d . . . C45 C 0.6490(7) -0.1318(9) 0.3849(4) 0.071(4) Uani 1 1 d . . . H45 H 0.6106 -0.1565 0.3633 0.086 Uiso 1 1 calc R . . C46 C 0.7102(8) -0.1894(9) 0.3936(5) 0.084(4) Uani 1 1 d . . . H46 H 0.7136 -0.2527 0.3789 0.101 Uiso 1 1 calc R . . C47 C 0.7659(7) -0.1514(8) 0.4244(4) 0.066(3) Uani 1 1 d . . . H47 H 0.8085 -0.1891 0.4297 0.080 Uiso 1 1 calc R . . C48 C 0.7632(6) -0.0608(7) 0.4482(4) 0.053(3) Uani 1 1 d . . . C49 C 0.5736(6) 0.0220(9) 0.3940(4) 0.067(3) Uani 1 1 d . . . H49 H 0.5849 0.0933 0.4041 0.080 Uiso 1 1 calc R . . C50 C 0.5451(6) 0.0241(9) 0.3417(4) 0.086(4) Uani 1 1 d . . . H50A H 0.5834 0.0419 0.3253 0.129 Uiso 1 1 calc R . . H50B H 0.5075 0.0746 0.3351 0.129 Uiso 1 1 calc R . . H50C H 0.5266 -0.0430 0.3317 0.129 Uiso 1 1 calc R . . C51 C 0.5174(6) -0.0180(12) 0.4203(4) 0.114(5) Uani 1 1 d . . . H51A H 0.5077 -0.0894 0.4125 0.170 Uiso 1 1 calc R . . H51B H 0.4741 0.0217 0.4119 0.170 Uiso 1 1 calc R . . H51C H 0.5344 -0.0117 0.4532 0.170 Uiso 1 1 calc R . . C52 C 0.8279(6) -0.0219(9) 0.4816(4) 0.063(3) Uani 1 1 d . . . H52 H 0.8117 0.0357 0.4990 0.076 Uiso 1 1 calc R . . C53 C 0.8841(6) 0.0212(8) 0.4549(4) 0.071(3) Uani 1 1 d . . . H53A H 0.9059 -0.0347 0.4406 0.107 Uiso 1 1 calc R . . H53B H 0.9203 0.0574 0.4760 0.107 Uiso 1 1 calc R . . H53C H 0.8615 0.0679 0.4311 0.107 Uiso 1 1 calc R . . C54 C 0.8615(7) -0.1011(9) 0.5169(4) 0.089(4) Uani 1 1 d . . . H54A H 0.8246 -0.1341 0.5306 0.134 Uiso 1 1 calc R . . H54B H 0.8948 -0.0673 0.5409 0.134 Uiso 1 1 calc R . . H54C H 0.8864 -0.1521 0.5018 0.134 Uiso 1 1 calc R . . C55 C 0.6334(5) 0.4165(7) 0.4581(3) 0.041(2) Uani 1 1 d . . . C56 C 0.6768(5) 0.5033(8) 0.4710(3) 0.049(3) Uani 1 1 d . . . C57 C 0.6502(6) 0.5987(8) 0.4571(4) 0.059(3) Uani 1 1 d . . . H57 H 0.6783 0.6570 0.4656 0.070 Uiso 1 1 calc R . . C58 C 0.5833(6) 0.6106(8) 0.4309(4) 0.061(3) Uani 1 1 d . . . H58 H 0.5655 0.6760 0.4219 0.073 Uiso 1 1 calc R . . C59 C 0.5433(6) 0.5240(9) 0.4183(4) 0.055(3) Uani 1 1 d . . . H59 H 0.4980 0.5320 0.4002 0.066 Uiso 1 1 calc R . . C60 C 0.5663(5) 0.4266(8) 0.4309(3) 0.049(3) Uani 1 1 d . . . C61 C 0.7502(6) 0.4950(9) 0.5018(4) 0.066(3) Uani 1 1 d . . . H61 H 0.7678 0.4245 0.4984 0.079 Uiso 1 1 calc R . . C62 C 0.8053(6) 0.5698(8) 0.4870(4) 0.077(4) Uani 1 1 d . . . H62A H 0.7938 0.6394 0.4947 0.115 Uiso 1 1 calc R . . H62B H 0.8041 0.5644 0.4540 0.115 Uiso 1 1 calc R . . H62C H 0.8525 0.5525 0.5032 0.115 Uiso 1 1 calc R . . C63 C 0.7438(7) 0.5097(14) 0.5532(4) 0.142(7) Uani 1 1 d . . . H63A H 0.7288 0.5793 0.5580 0.214 Uiso 1 1 calc R . . H63B H 0.7896 0.4970 0.5724 0.214 Uiso 1 1 calc R . . H63C H 0.7090 0.4620 0.5613 0.214 Uiso 1 1 calc R . . C64 C 0.5200(5) 0.3366(8) 0.4144(4) 0.058(3) Uani 1 1 d . . . H64 H 0.5386 0.2779 0.4342 0.070 Uiso 1 1 calc R . . C65 C 0.5268(6) 0.3074(9) 0.3651(4) 0.087(4) Uani 1 1 d . . . H65A H 0.5218 0.3682 0.3459 0.131 Uiso 1 1 calc R . . H65B H 0.4899 0.2586 0.3531 0.131 Uiso 1 1 calc R . . H65C H 0.5731 0.2767 0.3650 0.131 Uiso 1 1 calc R . . C66 C 0.4422(6) 0.3494(10) 0.4194(5) 0.108(5) Uani 1 1 d . . . H66A H 0.4391 0.3600 0.4517 0.163 Uiso 1 1 calc R . . H66B H 0.4158 0.2883 0.4082 0.163 Uiso 1 1 calc R . . H66C H 0.4222 0.4082 0.4015 0.163 Uiso 1 1 calc R . . C67 C 0.8882(6) 0.2324(7) 0.5302(3) 0.049(3) Uani 1 1 d . . . C68 C 0.8859(6) 0.1775(8) 0.5708(4) 0.059(3) Uani 1 1 d . . . C69 C 0.9468(8) 0.1611(9) 0.6008(4) 0.079(4) Uani 1 1 d . . . H69 H 0.9453 0.1231 0.6278 0.094 Uiso 1 1 calc R . . C70 C 1.0116(8) 0.1990(10) 0.5927(4) 0.084(4) Uani 1 1 d . . . H70 H 1.0536 0.1854 0.6136 0.101 Uiso 1 1 calc R . . C71 C 1.0138(6) 0.2570(9) 0.5536(4) 0.067(3) Uani 1 1 d . . . H71 H 1.0574 0.2844 0.5486 0.080 Uiso 1 1 calc R . . C72 C 0.9518(6) 0.2754(8) 0.5213(4) 0.054(3) Uani 1 1 d . . . C73 C 0.8176(6) 0.1400(9) 0.5838(4) 0.081(4) Uani 1 1 d . . . H73A H 0.8105 0.0687 0.5749 0.121 Uiso 1 1 calc R . . H73B H 0.7783 0.1806 0.5679 0.121 Uiso 1 1 calc R . . H73C H 0.8200 0.1466 0.6169 0.121 Uiso 1 1 calc R . . C74 C 0.9532(6) 0.3390(9) 0.4799(4) 0.087(4) Uani 1 1 d . . . H74A H 0.9411 0.2971 0.4524 0.130 Uiso 1 1 calc R . . H74B H 1.0005 0.3674 0.4811 0.130 Uiso 1 1 calc R . . H74C H 0.9191 0.3943 0.4790 0.130 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Yb1 0.0418(3) 0.0422(3) 0.0367(2) 0.0015(2) 0.0086(2) 0.0012(2) Yb2 0.0415(3) 0.0483(3) 0.0379(3) 0.0026(2) 0.0105(2) -0.0005(2) Cl1 0.095(2) 0.0615(18) 0.0439(16) -0.0049(14) 0.0178(16) -0.0252(16) Cl2 0.104(2) 0.0648(19) 0.0454(17) -0.0034(14) 0.0190(17) -0.0292(17) O1 0.057(5) 0.034(4) 0.052(4) 0.007(3) 0.014(4) 0.017(3) O2 0.040(4) 0.068(5) 0.031(4) 0.006(3) -0.011(3) 0.004(4) N1 0.037(5) 0.047(5) 0.042(5) 0.001(4) 0.008(4) -0.004(4) N2 0.032(4) 0.044(5) 0.041(5) -0.002(4) 0.013(4) 0.000(4) N3 0.041(5) 0.046(5) 0.043(5) -0.010(4) 0.015(4) -0.011(4) N4 0.045(5) 0.047(5) 0.032(4) 0.000(4) 0.013(4) 0.000(4) C1 0.049(7) 0.078(8) 0.053(7) 0.011(6) 0.009(6) -0.011(6) C2 0.048(6) 0.041(6) 0.041(6) 0.006(5) 0.005(5) 0.004(5) C3 0.049(7) 0.045(6) 0.049(6) -0.003(5) 0.019(5) 0.011(5) C4 0.064(7) 0.043(6) 0.031(5) -0.004(5) 0.007(5) 0.012(5) C5 0.098(9) 0.053(7) 0.043(6) -0.013(6) 0.024(6) -0.007(6) C6 0.041(6) 0.055(7) 0.049(7) 0.012(6) 0.017(5) 0.009(5) C7 0.043(7) 0.060(7) 0.064(8) 0.011(6) 0.014(6) 0.003(6) C8 0.040(7) 0.064(8) 0.070(8) -0.010(6) -0.006(6) -0.013(6) C9 0.057(9) 0.110(11) 0.065(9) -0.019(8) -0.014(7) -0.012(8) C10 0.052(8) 0.072(9) 0.068(8) -0.009(7) -0.006(6) 0.002(7) C11 0.043(7) 0.069(8) 0.059(7) 0.006(6) 0.021(6) 0.007(6) C12 0.076(9) 0.054(8) 0.076(9) -0.001(7) -0.018(7) -0.015(7) C13 0.209(18) 0.080(10) 0.096(11) 0.045(9) 0.073(12) 0.055(11) C14 0.071(9) 0.068(8) 0.106(11) 0.008(8) 0.027(8) 0.012(7) C15 0.051(7) 0.064(7) 0.051(7) 0.000(6) 0.003(6) 0.012(6) C16 0.066(8) 0.083(9) 0.069(8) 0.009(7) 0.019(7) 0.021(7) C17 0.088(10) 0.055(8) 0.119(11) 0.017(8) 0.044(9) 0.022(7) C18 0.041(6) 0.053(7) 0.034(6) -0.006(5) 0.010(5) -0.005(5) C19 0.042(7) 0.058(7) 0.051(7) -0.011(6) 0.001(5) 0.000(6) C20 0.059(8) 0.043(7) 0.094(10) -0.005(6) 0.020(7) 0.005(6) C21 0.060(9) 0.064(8) 0.092(10) -0.027(7) 0.020(7) -0.018(7) C22 0.034(7) 0.085(9) 0.077(9) -0.021(7) -0.001(6) 0.000(6) C23 0.031(6) 0.065(7) 0.043(6) -0.009(5) 0.000(5) 0.004(5) C24 0.056(8) 0.050(7) 0.108(11) 0.022(7) 0.026(8) 0.010(6) C25 0.092(11) 0.083(10) 0.133(13) 0.045(9) -0.021(10) 0.018(8) C26 0.076(11) 0.158(15) 0.144(15) 0.021(12) 0.026(10) 0.055(10) C27 0.049(7) 0.065(8) 0.053(7) -0.014(6) -0.001(5) 0.011(6) C28 0.173(15) 0.154(14) 0.057(9) -0.026(9) -0.056(9) 0.091(12) C29 0.043(7) 0.092(9) 0.094(10) -0.025(8) 0.000(7) 0.012(6) C30 0.039(7) 0.058(7) 0.062(7) -0.001(6) 0.003(6) -0.002(5) C31 0.042(7) 0.052(7) 0.066(8) -0.005(6) 0.009(6) 0.006(5) C32 0.050(7) 0.047(7) 0.102(11) -0.018(7) -0.004(7) 0.013(6) C33 0.082(10) 0.045(8) 0.099(11) -0.001(8) -0.030(9) 0.014(7) C34 0.090(10) 0.072(9) 0.062(8) 0.021(7) -0.012(7) 0.003(8) C35 0.072(8) 0.044(6) 0.047(7) 0.004(5) 0.009(6) 0.012(6) C36 0.061(8) 0.083(9) 0.080(9) -0.018(7) 0.031(7) -0.002(7) C37 0.098(10) 0.096(10) 0.064(8) 0.018(7) 0.037(8) 0.016(8) C38 0.084(9) 0.055(7) 0.064(8) 0.009(6) 0.030(7) 0.010(6) C39 0.049(7) 0.053(7) 0.064(8) 0.004(6) 0.016(6) 0.003(5) C40 0.077(8) 0.059(7) 0.042(6) 0.011(6) 0.028(6) 0.011(6) C41 0.052(7) 0.076(8) 0.040(6) 0.001(6) 0.018(5) 0.001(6) C42 0.098(10) 0.085(9) 0.062(8) 0.003(7) 0.050(7) 0.024(7) C43 0.073(8) 0.053(7) 0.036(6) 0.008(5) 0.024(6) -0.012(6) C44 0.064(8) 0.043(7) 0.064(8) -0.006(6) 0.016(7) -0.021(6) C45 0.081(10) 0.056(8) 0.077(9) -0.008(7) 0.013(8) -0.016(7) C46 0.120(13) 0.044(7) 0.093(11) -0.008(7) 0.032(10) -0.023(8) C47 0.090(10) 0.046(7) 0.072(8) 0.008(6) 0.038(8) 0.019(7) C48 0.081(9) 0.034(6) 0.053(7) -0.002(5) 0.036(7) 0.003(6) C49 0.041(7) 0.088(9) 0.071(9) -0.012(7) 0.010(6) -0.023(6) C50 0.075(9) 0.086(10) 0.091(10) -0.013(8) -0.001(8) -0.024(7) C51 0.049(9) 0.208(17) 0.087(11) -0.004(11) 0.019(8) -0.023(9) C52 0.076(9) 0.068(8) 0.046(7) -0.002(6) 0.013(7) 0.017(7) C53 0.059(8) 0.084(9) 0.074(9) -0.013(7) 0.020(7) -0.001(7) C54 0.113(11) 0.087(10) 0.063(8) 0.023(7) 0.002(8) 0.030(8) C55 0.046(7) 0.049(6) 0.030(5) 0.002(5) 0.011(5) 0.002(5) C56 0.052(7) 0.052(7) 0.045(6) 0.000(5) 0.018(6) 0.007(6) C57 0.075(9) 0.041(7) 0.063(8) -0.019(6) 0.020(7) 0.009(6) C58 0.074(9) 0.043(7) 0.068(8) 0.010(6) 0.021(7) 0.020(6) C59 0.050(7) 0.068(8) 0.048(7) 0.003(6) 0.012(6) 0.007(6) C60 0.033(6) 0.073(8) 0.042(6) 0.002(6) 0.010(5) 0.003(6) C61 0.053(8) 0.072(8) 0.066(8) 0.001(7) -0.005(6) -0.004(6) C62 0.063(8) 0.080(9) 0.087(10) -0.018(7) 0.010(7) -0.009(7) C63 0.078(11) 0.30(2) 0.041(8) 0.022(11) -0.013(8) -0.029(12) C64 0.030(6) 0.074(8) 0.066(8) -0.009(6) -0.002(5) 0.009(6) C65 0.095(10) 0.101(10) 0.058(8) -0.011(7) -0.009(7) -0.014(8) C66 0.068(10) 0.099(11) 0.162(15) -0.029(10) 0.029(10) -0.004(8) C67 0.061(7) 0.046(6) 0.040(6) -0.006(5) 0.006(6) 0.003(6) C68 0.064(8) 0.069(8) 0.043(7) 0.001(6) 0.006(6) 0.009(6) C69 0.107(12) 0.066(9) 0.060(9) -0.003(7) 0.006(9) 0.011(9) C70 0.096(11) 0.089(10) 0.054(8) -0.030(8) -0.026(8) 0.039(9) C71 0.048(7) 0.078(9) 0.070(8) -0.027(7) -0.006(6) 0.002(6) C72 0.050(7) 0.058(7) 0.052(7) -0.006(6) 0.003(6) 0.007(6) C73 0.096(10) 0.101(10) 0.045(7) 0.005(7) 0.013(7) -0.018(8) C74 0.067(9) 0.110(11) 0.084(10) 0.014(9) 0.017(8) -0.017(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Yb1 O1 1.989(6) . ? Yb1 N1 2.251(7) . ? Yb1 N2 2.270(7) . ? Yb1 Cl1 2.647(3) . ? Yb1 Cl2 2.666(3) . ? Yb1 C2 3.226(10) . ? Yb1 C4 3.243(9) . ? Yb1 Yb2 4.2274(6) . ? Yb2 O2 2.031(6) . ? Yb2 N4 2.247(7) . ? Yb2 N3 2.263(7) . ? Yb2 Cl2 2.646(3) . ? Yb2 Cl1 2.688(3) . ? Yb2 C39 3.165(10) . ? Yb2 C41 3.178(9) . ? O1 C30 1.360(11) . ? O2 C67 1.343(11) . ? N1 C2 1.348(10) . ? N1 C6 1.455(12) . ? N2 C4 1.375(10) . ? N2 C18 1.462(11) . ? N3 C39 1.326(11) . ? N3 C43 1.460(11) . ? N4 C41 1.352(11) . ? N4 C55 1.452(11) . ? C1 C2 1.509(12) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C1 H1C 0.9700 . ? C2 C3 1.386(12) . ? C3 C4 1.406(12) . ? C3 H3 0.9400 . ? C4 C5 1.536(12) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C5 H5C 0.9700 . ? C6 C7 1.402(13) . ? C6 C11 1.414(13) . ? C7 C8 1.401(13) . ? C7 C12 1.529(14) . ? C8 C9 1.359(14) . ? C8 H8 0.9400 . ? C9 C10 1.367(14) . ? C9 H9 0.9400 . ? C10 C11 1.381(14) . ? C10 H10 0.9400 . ? C11 C15 1.503(13) . ? C12 C14 1.533(14) . ? C12 C13 1.534(14) . ? C12 H12 0.9900 . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 H13C 0.9700 . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 H14C 0.9700 . ? C15 C17 1.510(13) . ? C15 C16 1.531(12) . ? C15 H15 0.9900 . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C16 H16C 0.9700 . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C17 H17C 0.9700 . ? C18 C19 1.388(13) . ? C18 C23 1.408(12) . ? C19 C20 1.394(13) . ? C19 C24 1.507(13) . ? C20 C21 1.380(14) . ? C20 H20 0.9400 . ? C21 C22 1.366(14) . ? C21 H21 0.9400 . ? C22 C23 1.391(13) . ? C22 H22 0.9400 . ? C23 C27 1.477(13) . ? C24 C25 1.529(15) . ? C24 C26 1.552(16) . ? C24 H24 0.9900 . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C25 H25C 0.9700 . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C26 H26C 0.9700 . ? C27 C28 1.526(13) . ? C27 C29 1.557(12) . ? C27 H27 0.9900 . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C28 H28C 0.9700 . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C29 H29C 0.9700 . ? C30 C31 1.395(13) . ? C30 C35 1.405(13) . ? C31 C32 1.371(14) . ? C31 C36 1.501(13) . ? C32 C33 1.367(15) . ? C32 H32 0.9400 . ? C33 C34 1.369(15) . ? C33 H33 0.9400 . ? C34 C35 1.398(13) . ? C34 H34 0.9400 . ? C35 C37 1.518(13) . ? C36 H36A 0.9700 . ? C36 H36B 0.9700 . ? C36 H36C 0.9700 . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C37 H37C 0.9700 . ? C38 C39 1.529(13) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C38 H38C 0.9700 . ? C39 C40 1.409(13) . ? C40 C41 1.394(13) . ? C40 H40 0.9400 . ? C41 C42 1.530(12) . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C42 H42C 0.9700 . ? C43 C44 1.400(14) . ? C43 C48 1.432(14) . ? C44 C45 1.352(14) . ? C44 C49 1.525(14) . ? C45 C46 1.376(15) . ? C45 H45 0.9400 . ? C46 C47 1.365(15) . ? C46 H46 0.9400 . ? C47 C48 1.379(13) . ? C47 H47 0.9400 . ? C48 C52 1.526(14) . ? C49 C51 1.518(13) . ? C49 C50 1.538(14) . ? C49 H49 0.9900 . ? C50 H50A 0.9700 . ? C50 H50B 0.9700 . ? C50 H50C 0.9700 . ? C51 H51A 0.9700 . ? C51 H51B 0.9700 . ? C51 H51C 0.9700 . ? C52 C54 1.526(13) . ? C52 C53 1.540(13) . ? C52 H52 0.9900 . ? C53 H53A 0.9700 . ? C53 H53B 0.9700 . ? C53 H53C 0.9700 . ? C54 H54A 0.9700 . ? C54 H54B 0.9700 . ? C54 H54C 0.9700 . ? C55 C60 1.396(12) . ? C55 C56 1.415(13) . ? C56 C57 1.379(13) . ? C56 C61 1.535(13) . ? C57 C58 1.382(14) . ? C57 H57 0.9400 . ? C58 C59 1.377(13) . ? C58 H58 0.9400 . ? C59 C60 1.375(13) . ? C59 H59 0.9400 . ? C60 C64 1.500(13) . ? C61 C63 1.547(14) . ? C61 C62 1.551(13) . ? C61 H61 0.9900 . ? C62 H62A 0.9700 . ? C62 H62B 0.9700 . ? C62 H62C 0.9700 . ? C63 H63A 0.9700 . ? C63 H63B 0.9700 . ? C63 H63C 0.9700 . ? C64 C65 1.524(13) . ? C64 C66 1.527(13) . ? C64 H64 0.9900 . ? C65 H65A 0.9700 . ? C65 H65B 0.9700 . ? C65 H65C 0.9700 . ? C66 H66A 0.9700 . ? C66 H66B 0.9700 . ? C66 H66C 0.9700 . ? C67 C68 1.398(13) . ? C67 C72 1.403(13) . ? C68 C69 1.349(15) . ? C68 C73 1.501(14) . ? C69 C70 1.391(16) . ? C69 H69 0.9400 . ? C70 C71 1.381(15) . ? C70 H70 0.9400 . ? C71 C72 1.405(13) . ? C71 H71 0.9400 . ? C72 C74 1.478(13) . ? C73 H73A 0.9700 . ? C73 H73B 0.9700 . ? C73 H73C 0.9700 . ? C74 H74A 0.9700 . ? C74 H74B 0.9700 . ? C74 H74C 0.9700 . ? 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 Yb1 N1 103.0(3) . . ? O1 Yb1 N2 99.8(3) . . ? N1 Yb1 N2 83.2(3) . . ? O1 Yb1 Cl1 124.58(19) . . ? N1 Yb1 Cl1 132.4(2) . . ? N2 Yb1 Cl1 89.36(19) . . ? O1 Yb1 Cl2 97.70(19) . . ? N1 Yb1 Cl2 99.6(2) . . ? N2 Yb1 Cl2 161.19(19) . . ? Cl1 Yb1 Cl2 74.98(8) . . ? O1 Yb1 C2 96.3(2) . . ? N1 Yb1 C2 19.9(2) . . ? N2 Yb1 C2 65.5(2) . . ? Cl1 Yb1 C2 135.82(17) . . ? Cl2 Yb1 C2 119.26(19) . . ? O1 Yb1 C4 94.0(2) . . ? N1 Yb1 C4 65.0(3) . . ? N2 Yb1 C4 20.6(2) . . ? Cl1 Yb1 C4 108.68(19) . . ? Cl2 Yb1 C4 162.46(19) . . ? C2 Yb1 C4 46.1(3) . . ? O1 Yb1 Yb2 117.27(17) . . ? N1 Yb1 Yb2 120.67(19) . . ? N2 Yb1 Yb2 126.21(18) . . ? Cl1 Yb1 Yb2 37.92(6) . . ? Cl2 Yb1 Yb2 37.10(6) . . ? C2 Yb1 Yb2 138.08(17) . . ? C4 Yb1 Yb2 143.08(17) . . ? O2 Yb2 N4 101.7(2) . . ? O2 Yb2 N3 98.8(3) . . ? N4 Yb2 N3 83.5(3) . . ? O2 Yb2 Cl2 97.48(19) . . ? N4 Yb2 Cl2 105.1(2) . . ? N3 Yb2 Cl2 159.7(2) . . ? O2 Yb2 Cl1 137.86(18) . . ? N4 Yb2 Cl1 120.4(2) . . ? N3 Yb2 Cl1 85.1(2) . . ? Cl2 Yb2 Cl1 74.63(8) . . ? O2 Yb2 C39 89.0(3) . . ? N4 Yb2 C39 67.3(3) . . ? N3 Yb2 C39 20.9(3) . . ? Cl2 Yb2 C39 171.0(2) . . ? Cl1 Yb2 C39 104.7(2) . . ? O2 Yb2 C41 92.1(2) . . ? N4 Yb2 C41 21.2(3) . . ? N3 Yb2 C41 66.0(3) . . ? Cl2 Yb2 C41 125.5(2) . . ? Cl1 Yb2 C41 126.6(2) . . ? C39 Yb2 C41 47.6(3) . . ? O2 Yb2 Yb1 122.24(17) . . ? N4 Yb2 Yb1 120.11(19) . . ? N3 Yb2 Yb1 122.37(19) . . ? Cl2 Yb2 Yb1 37.42(6) . . ? Cl1 Yb2 Yb1 37.24(6) . . ? C39 Yb2 Yb1 141.5(2) . . ? C41 Yb2 Yb1 139.04(19) . . ? Yb1 Cl1 Yb2 104.84(9) . . ? Yb2 Cl2 Yb1 105.48(9) . . ? C30 O1 Yb1 173.3(6) . . ? C67 O2 Yb2 169.5(6) . . ? C2 N1 C6 115.4(8) . . ? C2 N1 Yb1 125.5(6) . . ? C6 N1 Yb1 118.5(6) . . ? C4 N2 C18 116.2(7) . . ? C4 N2 Yb1 123.8(6) . . ? C18 N2 Yb1 119.4(5) . . ? C39 N3 C43 114.6(8) . . ? C39 N3 Yb2 121.5(7) . . ? C43 N3 Yb2 122.9(6) . . ? C41 N4 C55 115.3(8) . . ? C41 N4 Yb2 122.0(7) . . ? C55 N4 Yb2 122.6(5) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C2 C3 125.0(9) . . ? N1 C2 C1 120.2(9) . . ? C3 C2 C1 114.8(9) . . ? N1 C2 Yb1 34.6(4) . . ? C3 C2 Yb1 91.5(6) . . ? C1 C2 Yb1 152.3(7) . . ? C2 C3 C4 130.0(9) . . ? C2 C3 H3 115.0 . . ? C4 C3 H3 115.0 . . ? N2 C4 C3 124.7(8) . . ? N2 C4 C5 119.8(9) . . ? C3 C4 C5 115.5(8) . . ? N2 C4 Yb1 35.6(4) . . ? C3 C4 Yb1 90.5(6) . . ? C5 C4 Yb1 152.0(7) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C7 C6 C11 120.5(10) . . ? C7 C6 N1 119.8(9) . . ? C11 C6 N1 119.7(10) . . ? C8 C7 C6 118.8(10) . . ? C8 C7 C12 118.1(10) . . ? C6 C7 C12 123.1(10) . . ? C9 C8 C7 119.9(11) . . ? C9 C8 H8 120.1 . . ? C7 C8 H8 120.1 . . ? C8 C9 C10 121.7(11) . . ? C8 C9 H9 119.1 . . ? C10 C9 H9 119.1 . . ? C9 C10 C11 121.0(11) . . ? C9 C10 H10 119.5 . . ? C11 C10 H10 119.5 . . ? C10 C11 C6 118.1(11) . . ? C10 C11 C15 120.7(10) . . ? C6 C11 C15 121.2(10) . . ? C7 C12 C14 114.7(10) . . ? C7 C12 C13 110.1(10) . . ? C14 C12 C13 108.5(10) . . ? C7 C12 H12 107.8 . . ? C14 C12 H12 107.8 . . ? C13 C12 H12 107.8 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C11 C15 C17 111.3(9) . . ? C11 C15 C16 113.8(9) . . ? C17 C15 C16 110.0(9) . . ? C11 C15 H15 107.1 . . ? C17 C15 H15 107.1 . . ? C16 C15 H15 107.1 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C19 C18 C23 122.3(9) . . ? C19 C18 N2 118.9(9) . . ? C23 C18 N2 118.8(9) . . ? C18 C19 C20 117.9(10) . . ? C18 C19 C24 122.2(9) . . ? C20 C19 C24 119.9(10) . . ? C21 C20 C19 121.4(10) . . ? C21 C20 H20 119.3 . . ? C19 C20 H20 119.3 . . ? C22 C21 C20 118.9(11) . . ? C22 C21 H21 120.5 . . ? C20 C21 H21 120.5 . . ? C21 C22 C23 123.1(11) . . ? C21 C22 H22 118.4 . . ? C23 C22 H22 118.4 . . ? C22 C23 C18 116.3(10) . . ? C22 C23 C27 119.9(10) . . ? C18 C23 C27 123.8(9) . . ? C19 C24 C25 112.7(10) . . ? C19 C24 C26 110.0(11) . . ? C25 C24 C26 108.6(10) . . ? C19 C24 H24 108.5 . . ? C25 C24 H24 108.5 . . ? C26 C24 H24 108.5 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C23 C27 C28 111.6(9) . . ? C23 C27 C29 111.9(9) . . ? C28 C27 C29 108.9(9) . . ? C23 C27 H27 108.1 . . ? C28 C27 H27 108.1 . . ? C29 C27 H27 108.1 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? O1 C30 C31 120.5(10) . . ? O1 C30 C35 119.8(9) . . ? C31 C30 C35 119.7(10) . . ? C32 C31 C30 119.4(11) . . ? C32 C31 C36 121.4(11) . . ? C30 C31 C36 119.2(10) . . ? C33 C32 C31 120.8(12) . . ? C33 C32 H32 119.6 . . ? C31 C32 H32 119.6 . . ? C32 C33 C34 121.3(12) . . ? C32 C33 H33 119.3 . . ? C34 C33 H33 119.3 . . ? C33 C34 C35 119.3(12) . . ? C33 C34 H34 120.3 . . ? C35 C34 H34 120.3 . . ? C34 C35 C30 119.3(11) . . ? C34 C35 C37 118.7(11) . . ? C30 C35 C37 121.9(9) . . ? C31 C36 H36A 109.5 . . ? C31 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C31 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C35 C37 H37A 109.5 . . ? C35 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C35 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C39 C38 H38A 109.5 . . ? C39 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C39 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? N3 C39 C40 122.7(9) . . ? N3 C39 C38 121.3(9) . . ? C40 C39 C38 116.0(9) . . ? N3 C39 Yb2 37.6(5) . . ? C40 C39 Yb2 88.0(6) . . ? C38 C39 Yb2 152.1(7) . . ? C41 C40 C39 131.9(10) . . ? C41 C40 H40 114.0 . . ? C39 C40 H40 114.0 . . ? N4 C41 C40 123.4(9) . . ? N4 C41 C42 120.4(10) . . ? C40 C41 C42 116.2(9) . . ? N4 C41 Yb2 36.8(4) . . ? C40 C41 Yb2 87.7(6) . . ? C42 C41 Yb2 154.8(7) . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C44 C43 C48 120.0(10) . . ? C44 C43 N3 121.5(10) . . ? C48 C43 N3 118.5(10) . . ? C45 C44 C43 118.9(11) . . ? C45 C44 C49 121.4(11) . . ? C43 C44 C49 119.7(10) . . ? C44 C45 C46 123.2(13) . . ? C44 C45 H45 118.4 . . ? C46 C45 H45 118.4 . . ? C47 C46 C45 117.6(12) . . ? C47 C46 H46 121.2 . . ? C45 C46 H46 121.2 . . ? C46 C47 C48 123.7(12) . . ? C46 C47 H47 118.2 . . ? C48 C47 H47 118.2 . . ? C47 C48 C43 116.6(11) . . ? C47 C48 C52 120.9(11) . . ? C43 C48 C52 122.4(9) . . ? C51 C49 C44 110.0(10) . . ? C51 C49 C50 110.8(10) . . ? C44 C49 C50 112.3(10) . . ? C51 C49 H49 107.8 . . ? C44 C49 H49 107.8 . . ? C50 C49 H49 107.8 . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C54 C52 C48 114.3(10) . . ? C54 C52 C53 110.3(10) . . ? C48 C52 C53 110.7(9) . . ? C54 C52 H52 107.1 . . ? C48 C52 H52 107.1 . . ? C53 C52 H52 107.1 . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C52 C54 H54A 109.5 . . ? C52 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C52 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C60 C55 C56 121.0(9) . . ? C60 C55 N4 119.9(9) . . ? C56 C55 N4 119.0(9) . . ? C57 C56 C55 118.3(10) . . ? C57 C56 C61 119.4(10) . . ? C55 C56 C61 122.2(9) . . ? C56 C57 C58 121.6(10) . . ? C56 C57 H57 119.2 . . ? C58 C57 H57 119.2 . . ? C59 C58 C57 118.3(10) . . ? C59 C58 H58 120.9 . . ? C57 C58 H58 120.9 . . ? C60 C59 C58 123.4(11) . . ? C60 C59 H59 118.3 . . ? C58 C59 H59 118.3 . . ? C59 C60 C55 117.4(10) . . ? C59 C60 C64 119.7(10) . . ? C55 C60 C64 122.9(10) . . ? C56 C61 C63 110.4(9) . . ? C56 C61 C62 112.7(9) . . ? C63 C61 C62 111.4(10) . . ? C56 C61 H61 107.3 . . ? C63 C61 H61 107.3 . . ? C62 C61 H61 107.3 . . ? C61 C62 H62A 109.5 . . ? C61 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C61 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C61 C63 H63A 109.5 . . ? C61 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C61 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C60 C64 C65 111.2(9) . . ? C60 C64 C66 114.3(9) . . ? C65 C64 C66 111.2(10) . . ? C60 C64 H64 106.5 . . ? C65 C64 H64 106.5 . . ? C66 C64 H64 106.5 . . ? C64 C65 H65A 109.5 . . ? C64 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C64 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C64 C66 H66A 109.5 . . ? C64 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C64 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? O2 C67 C68 119.4(10) . . ? O2 C67 C72 119.4(9) . . ? C68 C67 C72 121.2(10) . . ? C69 C68 C67 119.3(11) . . ? C69 C68 C73 118.0(11) . . ? C67 C68 C73 122.6(11) . . ? C68 C69 C70 121.5(13) . . ? C68 C69 H69 119.3 . . ? C70 C69 H69 119.3 . . ? C71 C70 C69 119.5(12) . . ? C71 C70 H70 120.2 . . ? C69 C70 H70 120.2 . . ? C70 C71 C72 120.8(11) . . ? C70 C71 H71 119.6 . . ? C72 C71 H71 119.6 . . ? C67 C72 C71 117.5(10) . . ? C67 C72 C74 121.1(10) . . ? C71 C72 C74 121.3(11) . . ? C68 C73 H73A 109.5 . . ? C68 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C68 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? C72 C74 H74A 109.5 . . ? C72 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C72 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 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 Yb1 Yb2 O2 -119.6(3) . . . . ? N1 Yb1 Yb2 O2 7.2(3) . . . . ? N2 Yb1 Yb2 O2 112.5(3) . . . . ? Cl1 Yb1 Yb2 O2 128.2(2) . . . . ? Cl2 Yb1 Yb2 O2 -55.2(2) . . . . ? C2 Yb1 Yb2 O2 19.7(3) . . . . ? C4 Yb1 Yb2 O2 95.5(4) . . . . ? O1 Yb1 Yb2 N4 10.3(3) . . . . ? N1 Yb1 Yb2 N4 137.2(3) . . . . ? N2 Yb1 Yb2 N4 -117.6(3) . . . . ? Cl1 Yb1 Yb2 N4 -101.8(2) . . . . ? Cl2 Yb1 Yb2 N4 74.8(2) . . . . ? C2 Yb1 Yb2 N4 149.7(3) . . . . ? C4 Yb1 Yb2 N4 -134.6(4) . . . . ? O1 Yb1 Yb2 N3 112.6(3) . . . . ? N1 Yb1 Yb2 N3 -120.6(3) . . . . ? N2 Yb1 Yb2 N3 -15.3(3) . . . . ? Cl1 Yb1 Yb2 N3 0.4(3) . . . . ? Cl2 Yb1 Yb2 N3 177.0(3) . . . . ? C2 Yb1 Yb2 N3 -108.0(3) . . . . ? C4 Yb1 Yb2 N3 -32.3(4) . . . . ? O1 Yb1 Yb2 Cl2 -64.4(2) . . . . ? N1 Yb1 Yb2 Cl2 62.4(2) . . . . ? N2 Yb1 Yb2 Cl2 167.6(2) . . . . ? Cl1 Yb1 Yb2 Cl2 -176.59(16) . . . . ? C2 Yb1 Yb2 Cl2 74.9(3) . . . . ? C4 Yb1 Yb2 Cl2 150.7(3) . . . . ? O1 Yb1 Yb2 Cl1 112.2(2) . . . . ? N1 Yb1 Yb2 Cl1 -121.0(2) . . . . ? N2 Yb1 Yb2 Cl1 -15.8(2) . . . . ? Cl2 Yb1 Yb2 Cl1 176.59(16) . . . . ? C2 Yb1 Yb2 Cl1 -108.5(3) . . . . ? C4 Yb1 Yb2 Cl1 -32.8(3) . . . . ? O1 Yb1 Yb2 C39 101.0(4) . . . . ? N1 Yb1 Yb2 C39 -132.2(4) . . . . ? N2 Yb1 Yb2 C39 -26.9(4) . . . . ? Cl1 Yb1 Yb2 C39 -11.1(3) . . . . ? Cl2 Yb1 Yb2 C39 165.4(3) . . . . ? C2 Yb1 Yb2 C39 -119.6(4) . . . . ? C4 Yb1 Yb2 C39 -43.9(4) . . . . ? O1 Yb1 Yb2 C41 22.8(4) . . . . ? N1 Yb1 Yb2 C41 149.6(4) . . . . ? N2 Yb1 Yb2 C41 -105.2(4) . . . . ? Cl1 Yb1 Yb2 C41 -89.4(3) . . . . ? Cl2 Yb1 Yb2 C41 87.2(3) . . . . ? C2 Yb1 Yb2 C41 162.1(4) . . . . ? C4 Yb1 Yb2 C41 -122.1(4) . . . . ? O1 Yb1 Cl1 Yb2 -91.2(2) . . . . ? N1 Yb1 Cl1 Yb2 87.2(3) . . . . ? N2 Yb1 Cl1 Yb2 167.3(2) . . . . ? Cl2 Yb1 Cl1 Yb2 -2.13(10) . . . . ? C2 Yb1 Cl1 Yb2 114.6(3) . . . . ? C4 Yb1 Cl1 Yb2 159.93(19) . . . . ? O2 Yb2 Cl1 Yb1 -82.0(3) . . . . ? N4 Yb2 Cl1 Yb1 100.9(2) . . . . ? N3 Yb2 Cl1 Yb1 -179.6(2) . . . . ? Cl2 Yb2 Cl1 Yb1 2.15(10) . . . . ? C39 Yb2 Cl1 Yb1 172.9(2) . . . . ? C41 Yb2 Cl1 Yb1 125.2(3) . . . . ? O2 Yb2 Cl2 Yb1 135.5(2) . . . . ? N4 Yb2 Cl2 Yb1 -120.2(2) . . . . ? N3 Yb2 Cl2 Yb1 -7.2(6) . . . . ? Cl1 Yb2 Cl2 Yb1 -2.14(10) . . . . ? C39 Yb2 Cl2 Yb1 -88.9(13) . . . . ? C41 Yb2 Cl2 Yb1 -126.5(2) . . . . ? O1 Yb1 Cl2 Yb2 126.0(2) . . . . ? N1 Yb1 Cl2 Yb2 -129.4(2) . . . . ? N2 Yb1 Cl2 Yb2 -32.4(6) . . . . ? Cl1 Yb1 Cl2 Yb2 2.17(10) . . . . ? C2 Yb1 Cl2 Yb2 -132.3(2) . . . . ? C4 Yb1 Cl2 Yb2 -102.4(6) . . . . ? N1 Yb1 O1 C30 -34(6) . . . . ? N2 Yb1 O1 C30 -120(6) . . . . ? Cl1 Yb1 O1 C30 144(6) . . . . ? Cl2 Yb1 O1 C30 67(6) . . . . ? C2 Yb1 O1 C30 -53(6) . . . . ? C4 Yb1 O1 C30 -100(6) . . . . ? Yb2 Yb1 O1 C30 101(6) . . . . ? N4 Yb2 O2 C67 168(4) . . . . ? N3 Yb2 O2 C67 83(4) . . . . ? Cl2 Yb2 O2 C67 -85(4) . . . . ? Cl1 Yb2 O2 C67 -10(4) . . . . ? C39 Yb2 O2 C67 101(4) . . . . ? C41 Yb2 O2 C67 149(4) . . . . ? Yb1 Yb2 O2 C67 -55(4) . . . . ? O1 Yb1 N1 C2 -72.2(7) . . . . ? N2 Yb1 N1 C2 26.4(7) . . . . ? Cl1 Yb1 N1 C2 109.2(7) . . . . ? Cl2 Yb1 N1 C2 -172.4(7) . . . . ? C4 Yb1 N1 C2 16.2(7) . . . . ? Yb2 Yb1 N1 C2 154.7(6) . . . . ? O1 Yb1 N1 C6 99.2(7) . . . . ? N2 Yb1 N1 C6 -162.3(7) . . . . ? Cl1 Yb1 N1 C6 -79.5(7) . . . . ? Cl2 Yb1 N1 C6 -1.1(7) . . . . ? C2 Yb1 N1 C6 171.3(12) . . . . ? C4 Yb1 N1 C6 -172.4(7) . . . . ? Yb2 Yb1 N1 C6 -33.9(7) . . . . ? O1 Yb1 N2 C4 75.2(7) . . . . ? N1 Yb1 N2 C4 -26.8(7) . . . . ? Cl1 Yb1 N2 C4 -159.8(7) . . . . ? Cl2 Yb1 N2 C4 -126.5(7) . . . . ? C2 Yb1 N2 C4 -17.3(6) . . . . ? Yb2 Yb1 N2 C4 -150.1(6) . . . . ? O1 Yb1 N2 C18 -95.9(7) . . . . ? N1 Yb1 N2 C18 162.1(7) . . . . ? Cl1 Yb1 N2 C18 29.2(6) . . . . ? Cl2 Yb1 N2 C18 62.4(9) . . . . ? C2 Yb1 N2 C18 171.6(7) . . . . ? C4 Yb1 N2 C18 -171.1(11) . . . . ? Yb2 Yb1 N2 C18 38.8(7) . . . . ? O2 Yb2 N3 C39 63.1(8) . . . . ? N4 Yb2 N3 C39 -37.8(8) . . . . ? Cl2 Yb2 N3 C39 -154.3(6) . . . . ? Cl1 Yb2 N3 C39 -159.2(8) . . . . ? C41 Yb2 N3 C39 -25.3(7) . . . . ? Yb1 Yb2 N3 C39 -159.5(7) . . . . ? O2 Yb2 N3 C43 -105.0(8) . . . . ? N4 Yb2 N3 C43 154.1(8) . . . . ? Cl2 Yb2 N3 C43 37.6(11) . . . . ? Cl1 Yb2 N3 C43 32.7(7) . . . . ? C39 Yb2 N3 C43 -168.1(13) . . . . ? C41 Yb2 N3 C43 166.6(8) . . . . ? Yb1 Yb2 N3 C43 32.4(8) . . . . ? O2 Yb2 N4 C41 -64.5(8) . . . . ? N3 Yb2 N4 C41 33.1(7) . . . . ? Cl2 Yb2 N4 C41 -165.6(7) . . . . ? Cl1 Yb2 N4 C41 113.6(7) . . . . ? C39 Yb2 N4 C41 19.4(7) . . . . ? Yb1 Yb2 N4 C41 157.0(7) . . . . ? O2 Yb2 N4 C55 110.5(7) . . . . ? N3 Yb2 N4 C55 -151.9(7) . . . . ? Cl2 Yb2 N4 C55 9.3(7) . . . . ? Cl1 Yb2 N4 C55 -71.5(7) . . . . ? C39 Yb2 N4 C55 -165.6(8) . . . . ? C41 Yb2 N4 C55 175.0(12) . . . . ? Yb1 Yb2 N4 C55 -28.1(7) . . . . ? C6 N1 C2 C3 171.9(9) . . . . ? Yb1 N1 C2 C3 -16.5(13) . . . . ? C6 N1 C2 C1 -7.8(12) . . . . ? Yb1 N1 C2 C1 163.8(6) . . . . ? C6 N1 C2 Yb1 -171.6(11) . . . . ? O1 Yb1 C2 N1 111.0(7) . . . . ? N2 Yb1 C2 N1 -151.0(8) . . . . ? Cl1 Yb1 C2 N1 -90.1(8) . . . . ? Cl2 Yb1 C2 N1 8.5(8) . . . . ? C4 Yb1 C2 N1 -159.4(9) . . . . ? Yb2 Yb1 C2 N1 -33.3(8) . . . . ? O1 Yb1 C2 C3 -82.5(6) . . . . ? N1 Yb1 C2 C3 166.5(11) . . . . ? N2 Yb1 C2 C3 15.5(5) . . . . ? Cl1 Yb1 C2 C3 76.4(6) . . . . ? Cl2 Yb1 C2 C3 175.0(5) . . . . ? C4 Yb1 C2 C3 7.1(5) . . . . ? Yb2 Yb1 C2 C3 133.2(5) . . . . ? O1 Yb1 C2 C1 79.8(14) . . . . ? N1 Yb1 C2 C1 -31.2(12) . . . . ? N2 Yb1 C2 C1 177.7(14) . . . . ? Cl1 Yb1 C2 C1 -121.3(13) . . . . ? Cl2 Yb1 C2 C1 -22.7(14) . . . . ? C4 Yb1 C2 C1 169.4(15) . . . . ? Yb2 Yb1 C2 C1 -64.6(14) . . . . ? N1 C2 C3 C4 -6.3(16) . . . . ? C1 C2 C3 C4 173.4(9) . . . . ? Yb1 C2 C3 C4 -15.6(11) . . . . ? C18 N2 C4 C3 -170.2(9) . . . . ? Yb1 N2 C4 C3 18.4(12) . . . . ? C18 N2 C4 C5 9.8(12) . . . . ? Yb1 N2 C4 C5 -161.5(7) . . . . ? C18 N2 C4 Yb1 171.3(11) . . . . ? C2 C3 C4 N2 4.9(16) . . . . ? C2 C3 C4 C5 -175.2(10) . . . . ? C2 C3 C4 Yb1 15.5(11) . . . . ? O1 Yb1 C4 N2 -107.2(7) . . . . ? N1 Yb1 C4 N2 150.3(7) . . . . ? Cl1 Yb1 C4 N2 21.4(7) . . . . ? Cl2 Yb1 C4 N2 120.7(8) . . . . ? C2 Yb1 C4 N2 157.9(8) . . . . ? Yb2 Yb1 C4 N2 42.0(8) . . . . ? O1 Yb1 C4 C3 87.8(6) . . . . ? N1 Yb1 C4 C3 -14.6(5) . . . . ? N2 Yb1 C4 C3 -164.9(10) . . . . ? Cl1 Yb1 C4 C3 -143.5(5) . . . . ? Cl2 Yb1 C4 C3 -44.2(9) . . . . ? C2 Yb1 C4 C3 -7.0(5) . . . . ? Yb2 Yb1 C4 C3 -123.0(5) . . . . ? O1 Yb1 C4 C5 -71.3(14) . . . . ? N1 Yb1 C4 C5 -173.8(14) . . . . ? N2 Yb1 C4 C5 35.9(12) . . . . ? Cl1 Yb1 C4 C5 57.3(14) . . . . ? Cl2 Yb1 C4 C5 156.6(10) . . . . ? C2 Yb1 C4 C5 -166.2(15) . . . . ? Yb2 Yb1 C4 C5 77.9(14) . . . . ? C2 N1 C6 C7 100.2(10) . . . . ? Yb1 N1 C6 C7 -72.0(10) . . . . ? C2 N1 C6 C11 -79.4(11) . . . . ? Yb1 N1 C6 C11 108.4(8) . . . . ? C11 C6 C7 C8 -1.4(15) . . . . ? N1 C6 C7 C8 178.9(9) . . . . ? C11 C6 C7 C12 176.2(10) . . . . ? N1 C6 C7 C12 -3.4(15) . . . . ? C6 C7 C8 C9 1.0(16) . . . . ? C12 C7 C8 C9 -176.7(11) . . . . ? C7 C8 C9 C10 0.4(18) . . . . ? C8 C9 C10 C11 -1.5(19) . . . . ? C9 C10 C11 C6 1.1(17) . . . . ? C9 C10 C11 C15 -177.9(10) . . . . ? C7 C6 C11 C10 0.4(15) . . . . ? N1 C6 C11 C10 -180.0(9) . . . . ? C7 C6 C11 C15 179.3(9) . . . . ? N1 C6 C11 C15 -1.0(14) . . . . ? C8 C7 C12 C14 -51.3(14) . . . . ? C6 C7 C12 C14 131.1(11) . . . . ? C8 C7 C12 C13 71.3(14) . . . . ? C6 C7 C12 C13 -106.3(12) . . . . ? C10 C11 C15 C17 91.4(12) . . . . ? C6 C11 C15 C17 -87.5(12) . . . . ? C10 C11 C15 C16 -33.6(14) . . . . ? C6 C11 C15 C16 147.5(9) . . . . ? C4 N2 C18 C19 82.6(11) . . . . ? Yb1 N2 C18 C19 -105.6(8) . . . . ? C4 N2 C18 C23 -98.8(10) . . . . ? Yb1 N2 C18 C23 73.0(9) . . . . ? C23 C18 C19 C20 -2.3(15) . . . . ? N2 C18 C19 C20 176.3(8) . . . . ? C23 C18 C19 C24 176.2(10) . . . . ? N2 C18 C19 C24 -5.2(15) . . . . ? C18 C19 C20 C21 0.6(16) . . . . ? C24 C19 C20 C21 -178.0(11) . . . . ? C19 C20 C21 C22 0.8(18) . . . . ? C20 C21 C22 C23 -0.6(18) . . . . ? C21 C22 C23 C18 -1.0(16) . . . . ? C21 C22 C23 C27 180.0(11) . . . . ? C19 C18 C23 C22 2.5(14) . . . . ? N2 C18 C23 C22 -176.1(8) . . . . ? C19 C18 C23 C27 -178.5(9) . . . . ? N2 C18 C23 C27 2.9(14) . . . . ? C18 C19 C24 C25 120.1(11) . . . . ? C20 C19 C24 C25 -61.4(14) . . . . ? C18 C19 C24 C26 -118.5(11) . . . . ? C20 C19 C24 C26 59.9(14) . . . . ? C22 C23 C27 C28 -61.7(14) . . . . ? C18 C23 C27 C28 119.3(11) . . . . ? C22 C23 C27 C29 60.6(12) . . . . ? C18 C23 C27 C29 -118.3(10) . . . . ? Yb1 O1 C30 C31 -100(6) . . . . ? Yb1 O1 C30 C35 81(6) . . . . ? O1 C30 C31 C32 177.8(9) . . . . ? C35 C30 C31 C32 -3.2(16) . . . . ? O1 C30 C31 C36 -0.1(15) . . . . ? C35 C30 C31 C36 178.9(10) . . . . ? C30 C31 C32 C33 2.1(17) . . . . ? C36 C31 C32 C33 179.9(11) . . . . ? C31 C32 C33 C34 -0.5(19) . . . . ? C32 C33 C34 C35 0.0(19) . . . . ? C33 C34 C35 C30 -1.1(17) . . . . ? C33 C34 C35 C37 -178.1(11) . . . . ? O1 C30 C35 C34 -178.2(10) . . . . ? C31 C30 C35 C34 2.8(16) . . . . ? O1 C30 C35 C37 -1.4(16) . . . . ? C31 C30 C35 C37 179.6(10) . . . . ? C43 N3 C39 C40 -165.5(10) . . . . ? Yb2 N3 C39 C40 25.5(14) . . . . ? C43 N3 C39 C38 14.1(14) . . . . ? Yb2 N3 C39 C38 -154.9(8) . . . . ? C43 N3 C39 Yb2 169.0(12) . . . . ? O2 Yb2 C39 N3 -118.2(8) . . . . ? N4 Yb2 C39 N3 138.7(8) . . . . ? Cl2 Yb2 C39 N3 105.7(14) . . . . ? Cl1 Yb2 C39 N3 21.4(8) . . . . ? C41 Yb2 C39 N3 148.0(9) . . . . ? Yb1 Yb2 C39 N3 28.4(9) . . . . ? O2 Yb2 C39 C40 83.1(6) . . . . ? N4 Yb2 C39 C40 -20.0(6) . . . . ? N3 Yb2 C39 C40 -158.7(12) . . . . ? Cl2 Yb2 C39 C40 -53.0(17) . . . . ? Cl1 Yb2 C39 C40 -137.3(6) . . . . ? C41 Yb2 C39 C40 -10.7(6) . . . . ? Yb1 Yb2 C39 C40 -130.4(6) . . . . ? O2 Yb2 C39 C38 -67.5(16) . . . . ? N4 Yb2 C39 C38 -170.6(17) . . . . ? N3 Yb2 C39 C38 50.7(15) . . . . ? Cl2 Yb2 C39 C38 156.5(11) . . . . ? Cl1 Yb2 C39 C38 72.1(16) . . . . ? C41 Yb2 C39 C38 -161.2(17) . . . . ? Yb1 Yb2 C39 C38 79.1(16) . . . . ? N3 C39 C40 C41 9.6(19) . . . . ? C38 C39 C40 C41 -170.0(11) . . . . ? Yb2 C39 C40 C41 24.8(13) . . . . ? C55 N4 C41 C40 168.2(10) . . . . ? Yb2 N4 C41 C40 -16.5(14) . . . . ? C55 N4 C41 C42 -10.3(13) . . . . ? Yb2 N4 C41 C42 165.0(7) . . . . ? C55 N4 C41 Yb2 -175.3(11) . . . . ? C39 C40 C41 N4 -14.9(19) . . . . ? C39 C40 C41 C42 163.6(11) . . . . ? C39 C40 C41 Yb2 -24.7(13) . . . . ? O2 Yb2 C41 N4 117.8(7) . . . . ? N3 Yb2 C41 N4 -143.5(8) . . . . ? Cl2 Yb2 C41 N4 17.1(8) . . . . ? Cl1 Yb2 C41 N4 -80.0(8) . . . . ? C39 Yb2 C41 N4 -155.5(9) . . . . ? Yb1 Yb2 C41 N4 -31.1(9) . . . . ? O2 Yb2 C41 C40 -75.9(7) . . . . ? N4 Yb2 C41 C40 166.3(12) . . . . ? N3 Yb2 C41 C40 22.8(6) . . . . ? Cl2 Yb2 C41 C40 -176.6(5) . . . . ? Cl1 Yb2 C41 C40 86.2(7) . . . . ? C39 Yb2 C41 C40 10.8(6) . . . . ? Yb1 Yb2 C41 C40 135.2(6) . . . . ? O2 Yb2 C41 C42 86.3(17) . . . . ? N4 Yb2 C41 C42 -31.5(15) . . . . ? N3 Yb2 C41 C42 -175.1(18) . . . . ? Cl2 Yb2 C41 C42 -14.4(18) . . . . ? Cl1 Yb2 C41 C42 -111.6(16) . . . . ? C39 Yb2 C41 C42 173.0(18) . . . . ? Yb1 Yb2 C41 C42 -62.6(18) . . . . ? C39 N3 C43 C44 86.9(11) . . . . ? Yb2 N3 C43 C44 -104.3(9) . . . . ? C39 N3 C43 C48 -94.4(11) . . . . ? Yb2 N3 C43 C48 74.5(10) . . . . ? C48 C43 C44 C45 1.1(15) . . . . ? N3 C43 C44 C45 179.8(9) . . . . ? C48 C43 C44 C49 -177.1(9) . . . . ? N3 C43 C44 C49 1.7(14) . . . . ? C43 C44 C45 C46 -0.4(18) . . . . ? C49 C44 C45 C46 177.7(11) . . . . ? C44 C45 C46 C47 -1.3(19) . . . . ? C45 C46 C47 C48 2.3(18) . . . . ? C46 C47 C48 C43 -1.6(16) . . . . ? C46 C47 C48 C52 -179.0(10) . . . . ? C44 C43 C48 C47 -0.2(14) . . . . ? N3 C43 C48 C47 -178.9(8) . . . . ? C44 C43 C48 C52 177.2(9) . . . . ? N3 C43 C48 C52 -1.6(14) . . . . ? C45 C44 C49 C51 82.4(14) . . . . ? C43 C44 C49 C51 -99.5(12) . . . . ? C45 C44 C49 C50 -41.5(14) . . . . ? C43 C44 C49 C50 136.6(10) . . . . ? C47 C48 C52 C54 -50.8(14) . . . . ? C43 C48 C52 C54 132.0(10) . . . . ? C47 C48 C52 C53 74.4(12) . . . . ? C43 C48 C52 C53 -102.8(11) . . . . ? C41 N4 C55 C60 -76.8(11) . . . . ? Yb2 N4 C55 C60 107.9(8) . . . . ? C41 N4 C55 C56 104.0(10) . . . . ? Yb2 N4 C55 C56 -71.3(10) . . . . ? C60 C55 C56 C57 1.9(14) . . . . ? N4 C55 C56 C57 -178.9(8) . . . . ? C60 C55 C56 C61 178.6(9) . . . . ? N4 C55 C56 C61 -2.2(14) . . . . ? C55 C56 C57 C58 -0.6(15) . . . . ? C61 C56 C57 C58 -177.4(10) . . . . ? C56 C57 C58 C59 -0.7(16) . . . . ? C57 C58 C59 C60 0.8(16) . . . . ? C58 C59 C60 C55 0.5(15) . . . . ? C58 C59 C60 C64 -178.1(9) . . . . ? C56 C55 C60 C59 -1.8(14) . . . . ? N4 C55 C60 C59 179.0(8) . . . . ? C56 C55 C60 C64 176.7(9) . . . . ? N4 C55 C60 C64 -2.4(14) . . . . ? C57 C56 C61 C63 84.3(13) . . . . ? C55 C56 C61 C63 -92.4(13) . . . . ? C57 C56 C61 C62 -41.0(13) . . . . ? C55 C56 C61 C62 142.3(10) . . . . ? C59 C60 C64 C65 80.9(12) . . . . ? C55 C60 C64 C65 -97.7(12) . . . . ? C59 C60 C64 C66 -46.0(14) . . . . ? C55 C60 C64 C66 135.4(11) . . . . ? Yb2 O2 C67 C68 -108(3) . . . . ? Yb2 O2 C67 C72 71(4) . . . . ? O2 C67 C68 C69 174.8(9) . . . . ? C72 C67 C68 C69 -3.4(16) . . . . ? O2 C67 C68 C73 -8.4(16) . . . . ? C72 C67 C68 C73 173.4(10) . . . . ? C67 C68 C69 C70 1.1(18) . . . . ? C73 C68 C69 C70 -175.9(11) . . . . ? C68 C69 C70 C71 1.6(19) . . . . ? C69 C70 C71 C72 -1.9(17) . . . . ? O2 C67 C72 C71 -175.2(9) . . . . ? C68 C67 C72 C71 3.0(15) . . . . ? O2 C67 C72 C74 5.8(15) . . . . ? C68 C67 C72 C74 -176.0(10) . . . . ? C70 C71 C72 C67 -0.3(16) . . . . ? C70 C71 C72 C74 178.7(10) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.784 _refine_diff_density_min -1.022 _refine_diff_density_rms 0.128 #=====================================================end data_complex4 _database_code_depnum_ccdc_archive 'CCDC 764803' #TrackingRef 'shelxl1-5.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C74 H107 Cl3 N4 O2 Yb2, 2(0.5(C7 H8))' _chemical_formula_sum 'C81 H115 Cl3 N4 O2 Yb2' _chemical_formula_weight 1629.20 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.5214(15) _cell_length_b 23.325(2) _cell_length_c 22.216(2) _cell_angle_alpha 90.00 _cell_angle_beta 97.241(3) _cell_angle_gamma 90.00 _cell_volume 7978.8(14) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 27866 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 25.3 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.39 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.356 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3344 _exptl_absorpt_coefficient_mu 2.476 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.277 _exptl_absorpt_correction_T_max 0.610 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 77899 _diffrn_reflns_av_R_equivalents 0.0956 _diffrn_reflns_av_sigmaI/netI 0.0791 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 3.03 _diffrn_reflns_theta_max 25.35 _reflns_number_total 14603 _reflns_number_gt 11302 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0234P)^2^+42.2306P] 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 14603 _refine_ls_number_parameters 847 _refine_ls_number_restraints 15 _refine_ls_R_factor_all 0.1021 _refine_ls_R_factor_gt 0.0734 _refine_ls_wR_factor_ref 0.1323 _refine_ls_wR_factor_gt 0.1216 _refine_ls_goodness_of_fit_ref 1.140 _refine_ls_restrained_S_all 1.141 _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 Yb1 Yb 0.64212(2) 0.307882(15) 0.797933(17) 0.03457(11) Uani 1 1 d . . . Yb2 Yb 0.45873(2) 0.240649(16) 0.870139(17) 0.03762(11) Uani 1 1 d . . . Cl1 Cl 0.49078(15) 0.34644(10) 0.83955(12) 0.0525(6) Uani 1 1 d . . . Cl2 Cl 0.51313(16) 0.22513(11) 0.76520(11) 0.0572(7) Uani 1 1 d . . . Cl3 Cl 0.62772(14) 0.24418(11) 0.89973(10) 0.0518(6) Uani 1 1 d . . . O1 O 0.7453(3) 0.2638(2) 0.7745(3) 0.0423(15) Uani 1 1 d . . . O2 O 0.4573(4) 0.2756(3) 0.9672(3) 0.0549(17) Uani 1 1 d . . . N1 N 0.6236(5) 0.3677(3) 0.7163(3) 0.0417(18) Uani 1 1 d . . . N2 N 0.7155(4) 0.3858(3) 0.8416(3) 0.0394(17) Uani 1 1 d . . . N3 N 0.4295(5) 0.1493(3) 0.9008(3) 0.0460(19) Uani 1 1 d . . . N4 N 0.3092(4) 0.2438(3) 0.8491(3) 0.0403(17) Uani 1 1 d . . . C1 C 0.6823(7) 0.4323(4) 0.6413(4) 0.060(3) Uani 1 1 d . . . H1A H 0.7207 0.4101 0.6198 0.091 Uiso 1 1 calc R . . H1B H 0.7020 0.4713 0.6444 0.091 Uiso 1 1 calc R . . H1C H 0.6247 0.4310 0.6198 0.091 Uiso 1 1 calc R . . C2 C 0.6815(6) 0.4073(4) 0.7052(4) 0.042(2) Uani 1 1 d . . . C3 C 0.7472(6) 0.4285(4) 0.7481(4) 0.043(2) Uani 1 1 d . . . H3 H 0.7884 0.4510 0.7323 0.051 Uiso 1 1 calc R . . C4 C 0.7613(6) 0.4214(4) 0.8114(4) 0.042(2) Uani 1 1 d . . . C5 C 0.8350(7) 0.4569(4) 0.8435(5) 0.060(3) Uani 1 1 d . . . H5A H 0.8283 0.4601 0.8857 0.090 Uiso 1 1 calc R . . H5B H 0.8341 0.4944 0.8257 0.090 Uiso 1 1 calc R . . H5C H 0.8894 0.4386 0.8394 0.090 Uiso 1 1 calc R . . C6 C 0.5517(6) 0.3587(4) 0.6693(4) 0.045(2) Uani 1 1 d . . . C7 C 0.5555(7) 0.3143(4) 0.6257(4) 0.054(3) Uani 1 1 d . . . C8 C 0.4822(8) 0.3062(5) 0.5837(5) 0.076(3) Uani 1 1 d . . . H8 H 0.4829 0.2781 0.5541 0.091 Uiso 1 1 calc R . . C9 C 0.4099(8) 0.3384(6) 0.5849(6) 0.084(4) Uani 1 1 d . . . H9 H 0.3614 0.3311 0.5569 0.101 Uiso 1 1 calc R . . C10 C 0.4065(7) 0.3815(5) 0.6265(5) 0.069(3) Uani 1 1 d . . . H10 H 0.3565 0.4035 0.6260 0.082 Uiso 1 1 calc R . . C11 C 0.4779(6) 0.3923(4) 0.6693(4) 0.047(2) Uani 1 1 d . . . C12 C 0.6356(8) 0.2795(5) 0.6211(5) 0.074(3) Uani 1 1 d . . . H12 H 0.6798 0.2909 0.6544 0.088 Uiso 1 1 calc R . . C13 C 0.6205(10) 0.2146(5) 0.6264(6) 0.105(5) Uani 1 1 d . . . H13A H 0.6032 0.2062 0.6655 0.158 Uiso 1 1 calc R . . H13B H 0.6733 0.1945 0.6220 0.158 Uiso 1 1 calc R . . H13C H 0.5757 0.2027 0.5952 0.158 Uiso 1 1 calc R . . C14 C 0.6723(9) 0.2906(6) 0.5608(6) 0.098(4) Uani 1 1 d . . . H14A H 0.6300 0.2796 0.5275 0.147 Uiso 1 1 calc R . . H14B H 0.7242 0.2685 0.5598 0.147 Uiso 1 1 calc R . . H14C H 0.6855 0.3306 0.5577 0.147 Uiso 1 1 calc R . . C15 C 0.4723(7) 0.4415(4) 0.7130(5) 0.059(3) Uani 1 1 d . . . H15 H 0.5163 0.4346 0.7479 0.070 Uiso 1 1 calc R . . C16 C 0.3858(7) 0.4462(6) 0.7369(6) 0.088(4) Uani 1 1 d . . . H16A H 0.3424 0.4585 0.7049 0.132 Uiso 1 1 calc R . . H16B H 0.3900 0.4737 0.7694 0.132 Uiso 1 1 calc R . . H16C H 0.3699 0.4095 0.7517 0.132 Uiso 1 1 calc R . . C17 C 0.4937(10) 0.4986(5) 0.6858(7) 0.108(5) Uani 1 1 d . . . H17A H 0.5522 0.4978 0.6761 0.162 Uiso 1 1 calc R . . H17B H 0.4880 0.5286 0.7146 0.162 Uiso 1 1 calc R . . H17C H 0.4544 0.5055 0.6496 0.162 Uiso 1 1 calc R . . C18 C 0.7227(7) 0.3922(4) 0.9074(4) 0.051(2) Uani 1 1 d . . . C19 C 0.6689(7) 0.4332(5) 0.9311(5) 0.058(3) Uani 1 1 d . . . C20 C 0.6723(9) 0.4342(6) 0.9943(6) 0.082(4) Uani 1 1 d . . . H20 H 0.6375 0.4600 1.0121 0.098 Uiso 1 1 calc R . . C21 C 0.7243(10) 0.3991(8) 1.0296(6) 0.098(5) Uani 1 1 d . . . H21 H 0.7235 0.4009 1.0713 0.118 Uiso 1 1 calc R . . C22 C 0.7780(10) 0.3611(6) 1.0076(6) 0.091(4) Uani 1 1 d . . . H22 H 0.8129 0.3375 1.0342 0.109 Uiso 1 1 calc R . . C23 C 0.7816(7) 0.3571(5) 0.9453(4) 0.064(3) Uani 1 1 d . . . C24 C 0.6134(8) 0.4750(5) 0.8919(5) 0.074(3) Uani 1 1 d . . . H24 H 0.6059 0.4598 0.8505 0.089 Uiso 1 1 calc R . . C25 C 0.5233(8) 0.4830(6) 0.9111(7) 0.104(5) Uani 1 1 d . . . H25A H 0.4959 0.4463 0.9135 0.155 Uiso 1 1 calc R . . H25B H 0.4888 0.5065 0.8818 0.155 Uiso 1 1 calc R . . H25C H 0.5283 0.5013 0.9501 0.155 Uiso 1 1 calc R . . C26 C 0.6581(10) 0.5332(6) 0.8905(7) 0.113(5) Uani 1 1 d . . . H26A H 0.6660 0.5493 0.9306 0.170 Uiso 1 1 calc R . . H26B H 0.6228 0.5585 0.8636 0.170 Uiso 1 1 calc R . . H26C H 0.7137 0.5284 0.8764 0.170 Uiso 1 1 calc R . . C27 C 0.8493(8) 0.3196(5) 0.9212(6) 0.076(3) Uani 1 1 d . . . H27 H 0.8399 0.3204 0.8767 0.091 Uiso 1 1 calc R . . C28 C 0.8480(9) 0.2577(6) 0.9423(9) 0.143(8) Uani 1 1 d . . . H28A H 0.8407 0.2566 0.9845 0.214 Uiso 1 1 calc R . . H28B H 0.9018 0.2395 0.9364 0.214 Uiso 1 1 calc R . . H28C H 0.8008 0.2378 0.9192 0.214 Uiso 1 1 calc R . . C29 C 0.9400(8) 0.3427(6) 0.9428(7) 0.105(5) Uani 1 1 d . . . H29A H 0.9441 0.3817 0.9299 0.158 Uiso 1 1 calc R . . H29B H 0.9825 0.3199 0.9259 0.158 Uiso 1 1 calc R . . H29C H 0.9504 0.3409 0.9863 0.158 Uiso 1 1 calc R . . C30 C 0.3484(7) 0.0780(5) 0.9557(6) 0.074(3) Uani 1 1 d . . . H30A H 0.3195 0.0844 0.9909 0.111 Uiso 1 1 calc R . . H30B H 0.4057 0.0634 0.9681 0.111 Uiso 1 1 calc R . . H30C H 0.3160 0.0506 0.9296 0.111 Uiso 1 1 calc R . . C31 C 0.3545(6) 0.1341(4) 0.9219(4) 0.050(2) Uani 1 1 d . . . C32 C 0.2788(6) 0.1642(4) 0.9130(4) 0.051(2) Uani 1 1 d . . . H32 H 0.2365 0.1517 0.9361 0.061 Uiso 1 1 calc R . . C33 C 0.2540(5) 0.2107(4) 0.8748(4) 0.044(2) Uani 1 1 d . . . C34 C 0.1560(6) 0.2197(5) 0.8625(5) 0.065(3) Uani 1 1 d . . . H34A H 0.1440 0.2540 0.8391 0.097 Uiso 1 1 calc R . . H34B H 0.1326 0.2232 0.9003 0.097 Uiso 1 1 calc R . . H34C H 0.1299 0.1875 0.8403 0.097 Uiso 1 1 calc R . . C35 C 0.4930(6) 0.1027(4) 0.8990(5) 0.049(2) Uani 1 1 d . . . C36 C 0.4811(7) 0.0660(4) 0.8485(5) 0.058(3) Uani 1 1 d . . . C37 C 0.5342(8) 0.0197(5) 0.8497(6) 0.076(3) Uani 1 1 d . . . H37 H 0.5272 -0.0059 0.8174 0.091 Uiso 1 1 calc R . . C38 C 0.5981(8) 0.0095(5) 0.8975(6) 0.069(3) Uani 1 1 d . . . H38 H 0.6328 -0.0230 0.8976 0.083 Uiso 1 1 calc R . . C39 C 0.6100(7) 0.0470(5) 0.9440(5) 0.065(3) Uani 1 1 d . . . H39 H 0.6545 0.0401 0.9753 0.078 Uiso 1 1 calc R . . C40 C 0.5593(6) 0.0949(4) 0.9472(5) 0.049(2) Uani 1 1 d . . . C41 C 0.4108(7) 0.0747(5) 0.7957(5) 0.070(3) Uani 1 1 d . . . H41 H 0.3868 0.1131 0.7997 0.084 Uiso 1 1 calc R . . C42 C 0.3356(10) 0.0317(6) 0.7966(7) 0.125(6) Uani 1 1 d . . . H42A H 0.2920 0.0390 0.7628 0.188 Uiso 1 1 calc R . . H42B H 0.3106 0.0359 0.8337 0.188 Uiso 1 1 calc R . . H42C H 0.3572 -0.0067 0.7938 0.188 Uiso 1 1 calc R . . C43 C 0.4448(9) 0.0722(6) 0.7356(6) 0.104(5) Uani 1 1 d . . . H43A H 0.4711 0.0355 0.7309 0.156 Uiso 1 1 calc R . . H43B H 0.4872 0.1019 0.7337 0.156 Uiso 1 1 calc R . . H43C H 0.3978 0.0777 0.7037 0.156 Uiso 1 1 calc R . . C44 C 0.5771(7) 0.1345(5) 1.0008(5) 0.062(3) Uani 1 1 d . . . H44 H 0.5480 0.1710 0.9896 0.074 Uiso 1 1 calc R . . C45 C 0.6731(7) 0.1473(5) 1.0176(5) 0.079(4) Uani 1 1 d . . . H45A H 0.7005 0.1155 1.0398 0.118 Uiso 1 1 calc R . . H45B H 0.6797 0.1811 1.0423 0.118 Uiso 1 1 calc R . . H45C H 0.6996 0.1533 0.9813 0.118 Uiso 1 1 calc R . . C46 C 0.5400(8) 0.1116(6) 1.0569(5) 0.097(4) Uani 1 1 d . . . H46A H 0.4779 0.1094 1.0486 0.145 Uiso 1 1 calc R . . H46B H 0.5558 0.1368 1.0906 0.145 Uiso 1 1 calc R . . H46C H 0.5631 0.0740 1.0666 0.145 Uiso 1 1 calc R . . C47 C 0.2705(6) 0.2856(4) 0.8045(4) 0.050(2) Uani 1 1 d . . . C48 C 0.2474(6) 0.3401(4) 0.8247(5) 0.053(3) Uani 1 1 d . . . C49 C 0.2052(7) 0.3771(5) 0.7820(5) 0.065(3) Uani 1 1 d . . . H49 H 0.1881 0.4131 0.7941 0.079 Uiso 1 1 calc R . . C50 C 0.1883(8) 0.3615(6) 0.7223(6) 0.084(4) Uani 1 1 d . . . H50 H 0.1587 0.3866 0.6945 0.101 Uiso 1 1 calc R . . C51 C 0.2146(7) 0.3094(6) 0.7033(5) 0.071(3) Uani 1 1 d . . . H51 H 0.2056 0.3005 0.6621 0.086 Uiso 1 1 calc R . . C52 C 0.2540(6) 0.2698(4) 0.7432(4) 0.051(2) Uani 1 1 d . . . C53 C 0.2655(7) 0.3597(5) 0.8901(5) 0.069(3) Uani 1 1 d . . . H53 H 0.3094 0.3335 0.9102 0.083 Uiso 1 1 calc R . . C54 C 0.3037(8) 0.4191(5) 0.8968(6) 0.092(4) Uani 1 1 d . . . H54A H 0.2618 0.4465 0.8790 0.139 Uiso 1 1 calc R . . H54B H 0.3548 0.4210 0.8765 0.139 Uiso 1 1 calc R . . H54C H 0.3189 0.4277 0.9390 0.139 Uiso 1 1 calc R . . C55 C 0.1875(11) 0.3558(8) 0.9246(7) 0.143(7) Uani 1 1 d . . . H55A H 0.1404 0.3777 0.9039 0.215 Uiso 1 1 calc R . . H55B H 0.2025 0.3707 0.9648 0.215 Uiso 1 1 calc R . . H55C H 0.1700 0.3164 0.9269 0.215 Uiso 1 1 calc R . . C56 C 0.2799(6) 0.2113(5) 0.7206(5) 0.059(3) Uani 1 1 d . . . H56 H 0.3230 0.1945 0.7516 0.071 Uiso 1 1 calc R . . C57 C 0.3220(8) 0.2174(6) 0.6620(5) 0.088(4) Uani 1 1 d . . . H57A H 0.3486 0.1818 0.6531 0.132 Uiso 1 1 calc R . . H57B H 0.3654 0.2470 0.6671 0.132 Uiso 1 1 calc R . . H57C H 0.2784 0.2274 0.6291 0.132 Uiso 1 1 calc R . . C58 C 0.2026(8) 0.1714(6) 0.7115(6) 0.099(4) Uani 1 1 d . . . H58A H 0.1799 0.1663 0.7494 0.149 Uiso 1 1 calc R . . H58B H 0.2203 0.1350 0.6972 0.149 Uiso 1 1 calc R . . H58C H 0.1585 0.1876 0.6823 0.149 Uiso 1 1 calc R . . C59 C 0.8134(6) 0.2316(4) 0.7605(4) 0.047(2) Uani 1 1 d . . . C60 C 0.8862(6) 0.2569(4) 0.7411(4) 0.048(2) Uani 1 1 d . . . C61 C 0.9545(7) 0.2234(5) 0.7289(5) 0.069(3) Uani 1 1 d . . . H61 H 1.0032 0.2407 0.7163 0.083 Uiso 1 1 calc R . . C62 C 0.9523(7) 0.1653(5) 0.7349(6) 0.077(4) Uani 1 1 d . . . H62 H 0.9987 0.1431 0.7260 0.092 Uiso 1 1 calc R . . C63 C 0.8808(8) 0.1399(5) 0.7542(6) 0.077(4) Uani 1 1 d . . . H63 H 0.8792 0.1002 0.7579 0.092 Uiso 1 1 calc R . . C64 C 0.8117(6) 0.1719(4) 0.7681(5) 0.054(3) Uani 1 1 d . . . C65 C 0.8923(7) 0.3216(4) 0.7336(5) 0.063(3) Uani 1 1 d . . . H65 H 0.8408 0.3385 0.7480 0.076 Uiso 1 1 calc R . . C66 C 0.9703(9) 0.3479(6) 0.7695(8) 0.119(6) Uani 1 1 d . . . H66A H 1.0218 0.3349 0.7539 0.179 Uiso 1 1 calc R . . H66B H 0.9726 0.3367 0.8113 0.179 Uiso 1 1 calc R . . H66C H 0.9666 0.3889 0.7664 0.179 Uiso 1 1 calc R . . C67 C 0.8904(9) 0.3375(6) 0.6683(6) 0.105(5) Uani 1 1 d . . . H67A H 0.8777 0.3776 0.6633 0.157 Uiso 1 1 calc R . . H67B H 0.8464 0.3156 0.6442 0.157 Uiso 1 1 calc R . . H67C H 0.9460 0.3295 0.6554 0.157 Uiso 1 1 calc R . . C68 C 0.7358(8) 0.1424(5) 0.7922(7) 0.082(4) Uani 1 1 d . . . H68 H 0.6907 0.1711 0.7961 0.099 Uiso 1 1 calc R . . C69 C 0.7637(10) 0.1167(6) 0.8542(7) 0.119(6) Uani 1 1 d . . . H69A H 0.7139 0.1013 0.8702 0.178 Uiso 1 1 calc R . . H69B H 0.7900 0.1458 0.8810 0.178 Uiso 1 1 calc R . . H69C H 0.8049 0.0865 0.8507 0.178 Uiso 1 1 calc R . . C70 C 0.6975(9) 0.0961(5) 0.7512(7) 0.106(5) Uani 1 1 d . . . H70A H 0.6743 0.1123 0.7128 0.160 Uiso 1 1 calc R . . H70B H 0.6519 0.0774 0.7691 0.160 Uiso 1 1 calc R . . H70C H 0.7417 0.0687 0.7451 0.160 Uiso 1 1 calc R . . C71 C 0.3986(7) 0.2598(5) 1.0102(5) 0.068(3) Uani 1 1 d . . . H71A H 0.4153 0.2231 1.0286 0.082 Uiso 1 1 calc R . . H71B H 0.3397 0.2567 0.9898 0.082 Uiso 1 1 calc R . . C72 C 0.4037(11) 0.3050(7) 1.0570(6) 0.113(5) Uani 1 1 d . . . H72A H 0.3979 0.2889 1.0966 0.135 Uiso 1 1 calc R . . H72B H 0.3591 0.3338 1.0471 0.135 Uiso 1 1 calc R . . C73 C 0.4915(10) 0.3292(8) 1.0553(6) 0.138(7) Uani 1 1 d . . . H73A H 0.4903 0.3704 1.0616 0.165 Uiso 1 1 calc R . . H73B H 0.5320 0.3125 1.0873 0.165 Uiso 1 1 calc R . . C74 C 0.5184(9) 0.3169(6) 0.9974(5) 0.090(4) Uani 1 1 d . . . H74A H 0.5766 0.3011 1.0025 0.109 Uiso 1 1 calc R . . H74B H 0.5184 0.3517 0.9735 0.109 Uiso 1 1 calc R . . C75 C 0.502(2) 0.5356(18) 0.514(2) 0.145(17) Uiso 0.50 1 d PD . . C76 C 0.442(2) 0.4925(13) 0.4985(13) 0.097(9) Uiso 0.50 1 d PD . . C77 C 0.479(2) 0.4442(19) 0.474(2) 0.151(17) Uiso 0.50 1 d PD . . C78 C 0.571(2) 0.4465(15) 0.4760(17) 0.131(12) Uiso 0.50 1 d PD . . C79 C 0.625(2) 0.4914(14) 0.4933(14) 0.111(10) Uiso 0.50 1 d PD . . C80 C 0.5930(19) 0.5401(14) 0.5188(16) 0.120(11) Uiso 0.50 1 d PD . . C81 C 0.481(4) 0.591(2) 0.544(2) 0.21(2) Uiso 0.50 1 d PD . . C82 C 0.9924(19) 0.4848(15) 1.0248(16) 0.114(11) Uiso 0.50 1 d PD . . C83 C 1.064(3) 0.4908(18) 0.9937(16) 0.089(13) Uiso 0.50 1 d PD . . C84 C 1.063(2) 0.5276(14) 0.9428(14) 0.117(11) Uiso 0.50 1 d PD . . C85 C 0.986(2) 0.5595(17) 0.9248(17) 0.114(14) Uiso 0.50 1 d PD . . C86 C 0.9206(18) 0.5512(12) 0.9585(12) 0.093(8) Uiso 0.50 1 d PD . . C87 C 0.914(3) 0.515(2) 1.007(2) 0.14(2) Uiso 0.50 1 d PD . . C88 C 0.980(5) 0.449(3) 1.078(3) 0.21(2) Uiso 0.50 1 d PD . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Yb1 0.0334(2) 0.0315(2) 0.0402(2) 0.00157(17) 0.01019(15) -0.00226(17) Yb2 0.0354(2) 0.0378(2) 0.0411(2) 0.00206(18) 0.01033(16) -0.00454(17) Cl1 0.0501(14) 0.0395(13) 0.0726(17) 0.0117(12) 0.0262(12) 0.0070(11) Cl2 0.0530(15) 0.0690(17) 0.0523(14) -0.0168(13) 0.0179(11) -0.0204(13) Cl3 0.0396(12) 0.0659(16) 0.0504(14) 0.0200(12) 0.0079(10) 0.0004(12) O1 0.031(3) 0.036(3) 0.063(4) -0.002(3) 0.019(3) 0.004(3) O2 0.053(4) 0.067(5) 0.048(4) -0.008(3) 0.016(3) -0.014(4) N1 0.042(4) 0.044(4) 0.041(4) 0.000(4) 0.012(3) 0.000(4) N2 0.043(4) 0.037(4) 0.039(4) -0.004(3) 0.009(3) -0.003(3) N3 0.042(4) 0.041(4) 0.054(5) 0.011(4) 0.005(4) -0.003(4) N4 0.037(4) 0.048(4) 0.037(4) -0.001(4) 0.008(3) -0.001(4) C1 0.067(7) 0.056(6) 0.059(7) 0.012(5) 0.012(5) -0.010(6) C2 0.046(5) 0.042(5) 0.040(5) 0.012(4) 0.009(4) 0.001(4) C3 0.042(5) 0.037(5) 0.050(6) 0.008(4) 0.011(4) -0.006(4) C4 0.045(5) 0.032(5) 0.048(6) -0.005(4) 0.007(4) -0.001(4) C5 0.067(7) 0.050(6) 0.060(7) 0.004(5) -0.004(5) -0.023(5) C6 0.040(5) 0.050(6) 0.043(5) 0.010(5) 0.004(4) -0.002(5) C7 0.064(7) 0.057(6) 0.042(6) 0.004(5) 0.009(5) 0.000(5) C8 0.092(9) 0.087(9) 0.045(6) -0.019(6) -0.004(6) -0.014(8) C9 0.069(9) 0.096(10) 0.083(9) -0.001(8) -0.008(7) -0.004(8) C10 0.051(7) 0.085(9) 0.067(8) 0.016(7) -0.005(6) 0.002(6) C11 0.051(6) 0.047(6) 0.045(6) 0.006(5) 0.006(5) -0.003(5) C12 0.085(9) 0.084(9) 0.052(7) -0.019(6) 0.009(6) 0.007(7) C13 0.172(15) 0.073(9) 0.078(9) -0.003(8) 0.044(9) 0.026(10) C14 0.106(11) 0.113(11) 0.085(9) -0.004(8) 0.046(8) -0.011(9) C15 0.051(6) 0.056(7) 0.069(7) 0.008(6) 0.011(5) 0.009(5) C16 0.069(8) 0.099(10) 0.100(10) 0.003(8) 0.025(7) 0.026(7) C17 0.132(13) 0.070(9) 0.131(13) -0.011(9) 0.056(10) -0.008(9) C18 0.064(7) 0.045(6) 0.044(6) -0.003(5) 0.007(5) -0.018(5) C19 0.068(7) 0.058(7) 0.049(6) -0.014(5) 0.014(5) -0.025(6) C20 0.097(10) 0.092(10) 0.060(8) -0.018(7) 0.023(7) -0.031(8) C21 0.104(12) 0.128(14) 0.056(8) 0.019(9) -0.014(8) -0.034(10) C22 0.103(11) 0.077(10) 0.082(10) 0.009(8) -0.033(8) -0.032(9) C23 0.077(8) 0.076(8) 0.036(6) 0.007(6) -0.011(5) -0.032(7) C24 0.087(9) 0.066(8) 0.070(8) -0.028(6) 0.017(7) 0.010(7) C25 0.080(9) 0.091(10) 0.143(13) -0.033(9) 0.026(9) 0.006(8) C26 0.119(12) 0.097(11) 0.131(13) 0.048(10) 0.043(10) 0.014(10) C27 0.086(9) 0.062(8) 0.074(8) -0.003(6) -0.018(7) 0.009(7) C28 0.084(10) 0.068(9) 0.25(2) 0.050(11) -0.070(12) -0.008(8) C29 0.071(9) 0.105(11) 0.137(13) -0.010(10) 0.001(9) -0.017(8) C30 0.058(7) 0.063(7) 0.104(9) 0.031(7) 0.026(6) -0.007(6) C31 0.055(6) 0.043(6) 0.053(6) 0.014(5) 0.009(5) -0.005(5) C32 0.043(6) 0.049(6) 0.062(6) 0.017(5) 0.013(5) -0.007(5) C33 0.034(5) 0.051(6) 0.048(5) 0.002(5) 0.012(4) 0.001(4) C34 0.036(6) 0.079(8) 0.079(8) 0.016(6) 0.010(5) -0.010(5) C35 0.040(5) 0.042(5) 0.068(7) 0.015(5) 0.019(5) 0.000(4) C36 0.067(7) 0.038(6) 0.070(7) -0.007(5) 0.019(6) -0.007(5) C37 0.095(10) 0.043(7) 0.095(10) -0.003(6) 0.033(8) -0.003(7) C38 0.076(8) 0.048(7) 0.089(9) 0.017(7) 0.031(7) 0.014(6) C39 0.066(8) 0.056(7) 0.075(8) 0.018(6) 0.019(6) 0.006(6) C40 0.045(6) 0.038(5) 0.064(7) 0.025(5) 0.013(5) 0.002(5) C41 0.072(8) 0.049(6) 0.085(9) -0.024(6) -0.011(6) -0.014(6) C42 0.112(12) 0.112(13) 0.147(15) -0.013(11) -0.003(11) -0.052(10) C43 0.115(12) 0.106(11) 0.087(10) -0.035(9) -0.003(9) -0.007(9) C44 0.066(7) 0.062(7) 0.057(7) -0.005(6) 0.007(5) 0.004(6) C45 0.062(7) 0.096(9) 0.074(8) 0.016(7) -0.004(6) -0.004(7) C46 0.099(10) 0.128(12) 0.070(8) 0.009(8) 0.041(7) -0.013(9) C47 0.033(5) 0.061(6) 0.059(6) 0.014(5) 0.011(4) -0.004(5) C48 0.036(5) 0.054(6) 0.068(7) 0.008(5) 0.003(5) 0.003(5) C49 0.056(7) 0.061(7) 0.078(8) 0.012(6) 0.002(6) 0.008(6) C50 0.078(9) 0.091(10) 0.079(9) 0.035(8) -0.008(7) -0.003(8) C51 0.071(8) 0.086(9) 0.054(7) 0.013(7) -0.006(6) 0.000(7) C52 0.038(5) 0.063(7) 0.048(6) 0.008(5) -0.008(4) -0.005(5) C53 0.070(8) 0.072(8) 0.067(8) -0.001(6) 0.010(6) 0.023(6) C54 0.091(10) 0.082(9) 0.107(11) -0.027(8) 0.023(8) -0.016(8) C55 0.170(17) 0.161(16) 0.116(13) -0.050(12) 0.084(12) -0.064(14) C56 0.048(6) 0.075(8) 0.053(6) -0.007(6) 0.001(5) -0.008(6) C57 0.084(9) 0.130(12) 0.052(7) -0.016(7) 0.016(6) 0.001(8) C58 0.091(10) 0.093(10) 0.114(11) -0.028(9) 0.020(8) -0.020(8) C59 0.038(5) 0.040(5) 0.060(6) -0.010(5) 0.000(4) 0.004(4) C60 0.034(5) 0.057(6) 0.055(6) 0.004(5) 0.011(4) 0.010(5) C61 0.046(6) 0.076(8) 0.093(9) 0.020(7) 0.035(6) 0.004(6) C62 0.056(7) 0.061(7) 0.121(11) 0.008(7) 0.044(7) 0.021(6) C63 0.083(9) 0.048(6) 0.108(10) 0.017(7) 0.046(7) 0.023(6) C64 0.053(6) 0.048(6) 0.066(7) -0.006(5) 0.025(5) 0.009(5) C65 0.054(7) 0.051(6) 0.091(8) 0.009(6) 0.034(6) 0.003(5) C66 0.093(11) 0.082(10) 0.182(17) -0.040(11) 0.014(11) -0.028(9) C67 0.125(12) 0.088(10) 0.108(11) 0.037(9) 0.036(9) -0.014(9) C68 0.085(9) 0.035(6) 0.139(12) 0.008(7) 0.056(8) 0.002(6) C69 0.166(15) 0.094(11) 0.115(12) -0.004(10) 0.089(11) -0.029(10) C70 0.085(10) 0.066(9) 0.169(15) 0.006(9) 0.022(10) -0.007(8) C71 0.075(8) 0.074(8) 0.062(7) 0.006(6) 0.031(6) -0.006(6) C72 0.150(15) 0.123(12) 0.078(9) -0.041(9) 0.060(9) -0.037(11) C73 0.128(13) 0.213(19) 0.083(10) -0.086(12) 0.054(9) -0.064(13) C74 0.104(10) 0.099(10) 0.072(8) -0.026(8) 0.024(7) -0.043(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Yb1 O1 2.026(5) . ? Yb1 N1 2.278(7) . ? Yb1 N2 2.294(7) . ? Yb1 Cl3 2.738(2) . ? Yb1 Cl1 2.780(2) . ? Yb1 Cl2 2.810(2) . ? Yb1 Yb2 3.7797(6) . ? Yb2 N3 2.300(7) . ? Yb2 O2 2.307(6) . ? Yb2 N4 2.310(7) . ? Yb2 Cl2 2.603(2) . ? Yb2 Cl1 2.624(2) . ? Yb2 Cl3 2.624(2) . ? O1 C59 1.364(10) . ? O2 C71 1.449(11) . ? O2 C74 1.455(12) . ? N1 C2 1.334(10) . ? N1 C6 1.443(11) . ? N2 C4 1.330(10) . ? N2 C18 1.460(11) . ? N3 C31 1.355(11) . ? N3 C35 1.471(11) . ? N4 C33 1.334(10) . ? N4 C47 1.465(11) . ? C1 C2 1.535(12) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C2 C3 1.396(12) . ? C3 C4 1.404(12) . ? C3 H3 0.9300 . ? C4 C5 1.515(12) . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C6 C11 1.388(12) . ? C6 C7 1.425(13) . ? C7 C8 1.390(14) . ? C7 C12 1.499(14) . ? C8 C9 1.353(16) . ? C8 H8 0.9300 . ? C9 C10 1.370(16) . ? C9 H9 0.9300 . ? C10 C11 1.389(13) . ? C10 H10 0.9300 . ? C11 C15 1.513(13) . ? C12 C13 1.538(16) . ? C12 C14 1.541(15) . ? C12 H12 0.9800 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 C16 1.510(14) . ? C15 C17 1.516(15) . ? C15 H15 0.9800 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 C19 1.414(14) . ? C18 C23 1.421(14) . ? C19 C20 1.398(14) . ? C19 C24 1.504(15) . ? C20 C21 1.332(18) . ? C20 H20 0.9300 . ? C21 C22 1.350(19) . ? C21 H21 0.9300 . ? C22 C23 1.395(16) . ? C22 H22 0.9300 . ? C23 C27 1.516(16) . ? C24 C25 1.525(15) . ? C24 C26 1.527(16) . ? C24 H24 0.9800 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 C28 1.519(16) . ? C27 C29 1.527(15) . ? C27 H27 0.9800 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C30 C31 1.518(12) . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 C32 1.362(13) . ? C32 C33 1.401(12) . ? C32 H32 0.9300 . ? C33 C34 1.524(12) . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C35 C40 1.401(13) . ? C35 C36 1.405(13) . ? C36 C37 1.355(14) . ? C36 C41 1.513(15) . ? C37 C38 1.379(16) . ? C37 H37 0.9300 . ? C38 C39 1.349(15) . ? C38 H38 0.9300 . ? C39 C40 1.374(13) . ? C39 H39 0.9300 . ? C40 C44 1.505(13) . ? C41 C43 1.496(16) . ? C41 C42 1.541(16) . ? C41 H41 0.9800 . ? C42 H42A 0.9600 . ? C42 H42B 0.9600 . ? C42 H42C 0.9600 . ? C43 H43A 0.9600 . ? C43 H43B 0.9600 . ? C43 H43C 0.9600 . ? C44 C45 1.518(14) . ? C44 C46 1.535(14) . ? C44 H44 0.9800 . ? C45 H45A 0.9600 . ? C45 H45B 0.9600 . ? C45 H45C 0.9600 . ? C46 H46A 0.9600 . ? C46 H46B 0.9600 . ? C46 H46C 0.9600 . ? C47 C52 1.403(13) . ? C47 C48 1.410(13) . ? C48 C49 1.383(13) . ? C48 C53 1.515(14) . ? C49 C50 1.369(16) . ? C49 H49 0.9300 . ? C50 C51 1.368(16) . ? C50 H50 0.9300 . ? C51 C52 1.369(14) . ? C51 H51 0.9300 . ? C52 C56 1.526(14) . ? C53 C54 1.509(15) . ? C53 C55 1.515(16) . ? C53 H53 0.9800 . ? C54 H54A 0.9600 . ? C54 H54B 0.9600 . ? C54 H54C 0.9600 . ? C55 H55A 0.9600 . ? C55 H55B 0.9600 . ? C55 H55C 0.9600 . ? C56 C58 1.511(14) . ? C56 C57 1.536(14) . ? C56 H56 0.9800 . ? C57 H57A 0.9600 . ? C57 H57B 0.9600 . ? C57 H57C 0.9600 . ? C58 H58A 0.9600 . ? C58 H58B 0.9600 . ? C58 H58C 0.9600 . ? C59 C60 1.390(12) . ? C59 C64 1.405(13) . ? C60 C61 1.371(13) . ? C60 C65 1.522(13) . ? C61 C62 1.363(14) . ? C61 H61 0.9300 . ? C62 C63 1.373(14) . ? C62 H62 0.9300 . ? C63 C64 1.373(13) . ? C63 H63 0.9300 . ? C64 C68 1.518(14) . ? C65 C66 1.495(16) . ? C65 C67 1.496(15) . ? C65 H65 0.9800 . ? C66 H66A 0.9600 . ? C66 H66B 0.9600 . ? C66 H66C 0.9600 . ? C67 H67A 0.9600 . ? C67 H67B 0.9600 . ? C67 H67C 0.9600 . ? C68 C70 1.489(17) . ? C68 C69 1.516(18) . ? C68 H68 0.9800 . ? C69 H69A 0.9600 . ? C69 H69B 0.9600 . ? C69 H69C 0.9600 . ? C70 H70A 0.9600 . ? C70 H70B 0.9600 . ? C70 H70C 0.9600 . ? C71 C72 1.476(15) . ? C71 H71A 0.9700 . ? C71 H71B 0.9700 . ? C72 C73 1.480(18) . ? C72 H72A 0.9700 . ? C72 H72B 0.9700 . ? C73 C74 1.430(15) . ? C73 H73A 0.9700 . ? C73 H73B 0.9700 . ? C74 H74A 0.9700 . ? C74 H74B 0.9700 . ? C75 C77 0.61(5) 3_666 ? C75 C76 1.16(4) 3_666 ? C75 C78 1.24(5) 3_666 ? C75 C76 1.384(18) . ? C75 C80 1.410(19) . ? C75 C81 1.504(14) . ? C75 C75 1.77(8) 3_666 ? C76 C80 0.98(4) 3_666 ? C76 C79 1.14(4) 3_666 ? C76 C75 1.16(4) 3_666 ? C76 C77 1.409(19) . ? C76 C78 1.55(4) 3_666 ? C76 C76 1.83(7) 3_666 ? C76 C77 1.97(5) 3_666 ? C77 C75 0.61(5) 3_666 ? C77 C81 1.13(5) 3_666 ? C77 C80 1.20(3) 3_666 ? C77 C78 1.421(19) . ? C77 C76 1.97(5) 3_666 ? C78 C81 1.23(6) 3_666 ? C78 C75 1.24(5) 3_666 ? C78 C79 1.371(19) . ? C78 C76 1.55(4) 3_666 ? C79 C76 1.14(4) 3_666 ? C79 C80 1.390(19) . ? C80 C76 0.98(4) 3_666 ? C80 C77 1.20(3) 3_666 ? C81 C77 1.13(5) 3_666 ? C81 C78 1.23(6) 3_666 ? C82 C83 1.07(5) 3_767 ? C82 C84 1.22(4) 3_767 ? C82 C82 1.36(7) 3_767 ? C82 C83 1.382(19) . ? C82 C87 1.410(19) . ? C82 C88 1.48(2) . ? C82 C85 1.53(5) 3_767 ? C82 C86 1.59(4) 3_767 ? C82 C87 1.69(6) 3_767 ? C83 C87 0.37(6) 3_767 ? C83 C82 1.07(5) 3_767 ? C83 C84 1.418(19) . ? C83 C86 1.44(4) 3_767 ? C84 C88 0.94(7) 3_767 ? C84 C82 1.22(4) 3_767 ? C84 C85 1.420(19) . ? C84 C87 1.50(4) 3_767 ? C85 C88 0.57(8) 3_767 ? C85 C86 1.347(18) . ? C85 C82 1.53(5) 3_767 ? C86 C87 1.383(19) . ? C86 C83 1.44(4) 3_767 ? C86 C82 1.59(4) 3_767 ? C86 C88 1.83(7) 3_767 ? C87 C83 0.37(6) 3_767 ? C87 C84 1.50(4) 3_767 ? C87 C82 1.69(6) 3_767 ? C88 C85 0.57(8) 3_767 ? C88 C84 0.94(7) 3_767 ? C88 C86 1.83(7) 3_767 ? 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 Yb1 N1 97.5(2) . . ? O1 Yb1 N2 98.3(2) . . ? N1 Yb1 N2 81.8(3) . . ? O1 Yb1 Cl3 94.97(17) . . ? N1 Yb1 Cl3 167.10(18) . . ? N2 Yb1 Cl3 99.68(18) . . ? O1 Yb1 Cl1 168.02(16) . . ? N1 Yb1 Cl1 92.27(18) . . ? N2 Yb1 Cl1 89.89(18) . . ? Cl3 Yb1 Cl1 74.96(7) . . ? O1 Yb1 Cl2 98.34(17) . . ? N1 Yb1 Cl2 101.56(19) . . ? N2 Yb1 Cl2 162.38(18) . . ? Cl3 Yb1 Cl2 73.22(7) . . ? Cl1 Yb1 Cl2 72.78(7) . . ? O1 Yb1 Yb2 124.09(16) . . ? N1 Yb1 Yb2 124.47(18) . . ? N2 Yb1 Yb2 120.62(17) . . ? Cl3 Yb1 Yb2 43.96(5) . . ? Cl1 Yb1 Yb2 43.94(5) . . ? Cl2 Yb1 Yb2 43.51(5) . . ? N3 Yb2 O2 91.4(3) . . ? N3 Yb2 N4 81.8(3) . . ? O2 Yb2 N4 92.9(2) . . ? N3 Yb2 Cl2 103.6(2) . . ? O2 Yb2 Cl2 158.17(16) . . ? N4 Yb2 Cl2 104.75(17) . . ? N3 Yb2 Cl1 177.6(2) . . ? O2 Yb2 Cl1 86.23(17) . . ? N4 Yb2 Cl1 97.84(19) . . ? Cl2 Yb2 Cl1 78.77(8) . . ? N3 Yb2 Cl3 100.57(19) . . ? O2 Yb2 Cl3 83.21(17) . . ? N4 Yb2 Cl3 175.40(18) . . ? Cl2 Yb2 Cl3 78.57(8) . . ? Cl1 Yb2 Cl3 79.58(8) . . ? N3 Yb2 Yb1 134.24(19) . . ? O2 Yb2 Yb1 110.26(15) . . ? N4 Yb2 Yb1 133.82(17) . . ? Cl2 Yb2 Yb1 48.01(5) . . ? Cl1 Yb2 Yb1 47.34(5) . . ? Cl3 Yb2 Yb1 46.43(5) . . ? Yb2 Cl1 Yb1 88.72(7) . . ? Yb2 Cl2 Yb1 88.49(7) . . ? Yb2 Cl3 Yb1 89.61(7) . . ? C59 O1 Yb1 176.8(6) . . ? C71 O2 C74 106.9(8) . . ? C71 O2 Yb2 127.4(6) . . ? C74 O2 Yb2 125.7(6) . . ? C2 N1 C6 116.4(7) . . ? C2 N1 Yb1 123.5(6) . . ? C6 N1 Yb1 119.7(5) . . ? C4 N2 C18 117.6(7) . . ? C4 N2 Yb1 123.4(6) . . ? C18 N2 Yb1 118.5(5) . . ? C31 N3 C35 115.0(7) . . ? C31 N3 Yb2 123.7(6) . . ? C35 N3 Yb2 121.2(5) . . ? C33 N4 C47 116.3(7) . . ? C33 N4 Yb2 125.4(6) . . ? C47 N4 Yb2 118.3(5) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C2 C3 124.7(8) . . ? N1 C2 C1 121.2(8) . . ? C3 C2 C1 114.0(8) . . ? C2 C3 C4 130.6(8) . . ? C2 C3 H3 114.7 . . ? C4 C3 H3 114.7 . . ? N2 C4 C3 123.6(8) . . ? N2 C4 C5 121.6(8) . . ? C3 C4 C5 114.8(8) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C11 C6 C7 120.9(9) . . ? C11 C6 N1 118.8(8) . . ? C7 C6 N1 120.2(8) . . ? C8 C7 C6 117.1(10) . . ? C8 C7 C12 119.8(10) . . ? C6 C7 C12 123.0(9) . . ? C9 C8 C7 121.4(11) . . ? C9 C8 H8 119.3 . . ? C7 C8 H8 119.3 . . ? C8 C9 C10 121.5(12) . . ? C8 C9 H9 119.2 . . ? C10 C9 H9 119.2 . . ? C9 C10 C11 119.9(11) . . ? C9 C10 H10 120.0 . . ? C11 C10 H10 120.0 . . ? C6 C11 C10 119.1(10) . . ? C6 C11 C15 122.7(9) . . ? C10 C11 C15 118.2(10) . . ? C7 C12 C13 113.1(11) . . ? C7 C12 C14 111.6(10) . . ? C13 C12 C14 108.0(10) . . ? C7 C12 H12 108.0 . . ? C13 C12 H12 108.0 . . ? C14 C12 H12 108.0 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 C11 114.0(9) . . ? C16 C15 C17 108.9(10) . . ? C11 C15 C17 112.2(9) . . ? C16 C15 H15 107.1 . . ? C11 C15 H15 107.1 . . ? C17 C15 H15 107.1 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C19 C18 C23 122.4(9) . . ? C19 C18 N2 117.8(9) . . ? C23 C18 N2 119.8(9) . . ? C20 C19 C18 115.8(11) . . ? C20 C19 C24 121.1(11) . . ? C18 C19 C24 123.0(9) . . ? C21 C20 C19 121.5(14) . . ? C21 C20 H20 119.2 . . ? C19 C20 H20 119.2 . . ? C20 C21 C22 123.2(14) . . ? C20 C21 H21 118.4 . . ? C22 C21 H21 118.4 . . ? C21 C22 C23 120.4(13) . . ? C21 C22 H22 119.8 . . ? C23 C22 H22 119.8 . . ? C22 C23 C18 116.5(12) . . ? C22 C23 C27 120.4(12) . . ? C18 C23 C27 123.1(9) . . ? C19 C24 C25 113.4(11) . . ? C19 C24 C26 111.1(10) . . ? C25 C24 C26 109.4(10) . . ? C19 C24 H24 107.6 . . ? C25 C24 H24 107.6 . . ? C26 C24 H24 107.6 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C23 C27 C28 113.8(12) . . ? C23 C27 C29 109.8(10) . . ? C28 C27 C29 106.6(10) . . ? C23 C27 H27 108.9 . . ? C28 C27 H27 108.9 . . ? C29 C27 H27 108.9 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C31 C30 H30A 109.5 . . ? C31 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C31 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? N3 C31 C32 125.3(8) . . ? N3 C31 C30 120.4(9) . . ? C32 C31 C30 114.2(9) . . ? C31 C32 C33 130.8(9) . . ? C31 C32 H32 114.6 . . ? C33 C32 H32 114.6 . . ? N4 C33 C32 124.3(8) . . ? N4 C33 C34 121.6(8) . . ? C32 C33 C34 114.0(8) . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C40 C35 C36 122.7(9) . . ? C40 C35 N3 120.4(9) . . ? C36 C35 N3 116.9(9) . . ? C37 C36 C35 116.8(11) . . ? C37 C36 C41 120.0(11) . . ? C35 C36 C41 123.1(9) . . ? C36 C37 C38 122.0(12) . . ? C36 C37 H37 119.0 . . ? C38 C37 H37 119.0 . . ? C39 C38 C37 119.5(11) . . ? C39 C38 H38 120.2 . . ? C37 C38 H38 120.2 . . ? C38 C39 C40 122.9(11) . . ? C38 C39 H39 118.6 . . ? C40 C39 H39 118.6 . . ? C39 C40 C35 115.9(10) . . ? C39 C40 C44 119.4(10) . . ? C35 C40 C44 124.7(9) . . ? C43 C41 C36 112.7(10) . . ? C43 C41 C42 109.9(10) . . ? C36 C41 C42 112.1(11) . . ? C43 C41 H41 107.3 . . ? C36 C41 H41 107.3 . . ? C42 C41 H41 107.3 . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C40 C44 C45 113.0(9) . . ? C40 C44 C46 112.2(9) . . ? C45 C44 C46 109.0(9) . . ? C40 C44 H44 107.4 . . ? C45 C44 H44 107.4 . . ? C46 C44 H44 107.4 . . ? 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 . . ? C44 C46 H46A 109.5 . . ? C44 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C44 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C52 C47 C48 121.5(9) . . ? C52 C47 N4 119.4(9) . . ? C48 C47 N4 119.0(9) . . ? C49 C48 C47 117.6(10) . . ? C49 C48 C53 118.9(10) . . ? C47 C48 C53 123.5(9) . . ? C50 C49 C48 120.9(11) . . ? C50 C49 H49 119.5 . . ? C48 C49 H49 119.5 . . ? C51 C50 C49 120.5(11) . . ? C51 C50 H50 119.7 . . ? C49 C50 H50 119.7 . . ? C50 C51 C52 121.7(11) . . ? C50 C51 H51 119.1 . . ? C52 C51 H51 119.1 . . ? C51 C52 C47 117.6(10) . . ? C51 C52 C56 120.3(10) . . ? C47 C52 C56 122.1(9) . . ? C54 C53 C48 113.2(10) . . ? C54 C53 C55 109.6(11) . . ? C48 C53 C55 113.9(11) . . ? C54 C53 H53 106.6 . . ? C48 C53 H53 106.6 . . ? C55 C53 H53 106.6 . . ? 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 . . ? C53 C55 H55A 109.5 . . ? C53 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C53 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C58 C56 C52 110.9(9) . . ? C58 C56 C57 111.2(10) . . ? C52 C56 C57 110.7(9) . . ? C58 C56 H56 108.0 . . ? C52 C56 H56 108.0 . . ? C57 C56 H56 108.0 . . ? C56 C57 H57A 109.5 . . ? C56 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C56 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C56 C58 H58A 109.5 . . ? C56 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C56 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? O1 C59 C60 121.4(8) . . ? O1 C59 C64 119.4(8) . . ? C60 C59 C64 119.1(8) . . ? C61 C60 C59 120.0(9) . . ? C61 C60 C65 118.9(9) . . ? C59 C60 C65 121.2(8) . . ? C62 C61 C60 121.1(10) . . ? C62 C61 H61 119.5 . . ? C60 C61 H61 119.5 . . ? C61 C62 C63 119.5(10) . . ? C61 C62 H62 120.3 . . ? C63 C62 H62 120.3 . . ? C62 C63 C64 121.3(10) . . ? C62 C63 H63 119.3 . . ? C64 C63 H63 119.3 . . ? C63 C64 C59 119.0(9) . . ? C63 C64 C68 119.8(9) . . ? C59 C64 C68 121.2(8) . . ? C66 C65 C67 109.3(11) . . ? C66 C65 C60 113.9(10) . . ? C67 C65 C60 111.0(10) . . ? C66 C65 H65 107.4 . . ? C67 C65 H65 107.4 . . ? C60 C65 H65 107.4 . . ? C65 C66 H66A 109.5 . . ? C65 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C65 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C65 C67 H67A 109.5 . . ? C65 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? C65 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C70 C68 C69 108.4(10) . . ? C70 C68 C64 112.3(11) . . ? C69 C68 C64 110.8(11) . . ? C70 C68 H68 108.4 . . ? C69 C68 H68 108.4 . . ? C64 C68 H68 108.4 . . ? C68 C69 H69A 109.5 . . ? C68 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C68 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C68 C70 H70A 109.5 . . ? C68 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C68 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? O2 C71 C72 107.5(9) . . ? O2 C71 H71A 110.2 . . ? C72 C71 H71A 110.2 . . ? O2 C71 H71B 110.2 . . ? C72 C71 H71B 110.2 . . ? H71A C71 H71B 108.5 . . ? C71 C72 C73 102.8(11) . . ? C71 C72 H72A 111.2 . . ? C73 C72 H72A 111.2 . . ? C71 C72 H72B 111.2 . . ? C73 C72 H72B 111.2 . . ? H72A C72 H72B 109.1 . . ? C74 C73 C72 108.7(11) . . ? C74 C73 H73A 110.0 . . ? C72 C73 H73A 110.0 . . ? C74 C73 H73B 110.0 . . ? C72 C73 H73B 110.0 . . ? H73A C73 H73B 108.3 . . ? C73 C74 O2 107.5(10) . . ? C73 C74 H74A 110.2 . . ? O2 C74 H74A 110.2 . . ? C73 C74 H74B 110.2 . . ? O2 C74 H74B 110.2 . . ? H74A C74 H74B 108.5 . . ? C77 C75 C76 102(4) 3_666 3_666 ? C77 C75 C78 94(5) 3_666 3_666 ? C76 C75 C78 164(5) 3_666 3_666 ? C77 C75 C76 163(8) 3_666 . ? C76 C75 C76 92(4) 3_666 . ? C78 C75 C76 72(2) 3_666 . ? C77 C75 C80 58(3) 3_666 . ? C76 C75 C80 44(2) 3_666 . ? C78 C75 C80 152(4) 3_666 . ? C76 C75 C80 135(4) . . ? C77 C75 C81 42(4) 3_666 . ? C76 C75 C81 143(4) 3_666 . ? C78 C75 C81 52(3) 3_666 . ? C76 C75 C81 124(4) . . ? C80 C75 C81 100(3) . . ? C77 C75 C75 152(7) 3_666 3_666 ? C76 C75 C75 51(3) 3_666 3_666 ? C78 C75 C75 113(3) 3_666 3_666 ? C76 C75 C75 40.7(19) . 3_666 ? C80 C75 C75 95(3) . 3_666 ? C81 C75 C75 164(4) . 3_666 ? C80 C76 C79 81(3) 3_666 3_666 ? C80 C76 C75 82(3) 3_666 3_666 ? C79 C76 C75 163(4) 3_666 3_666 ? C80 C76 C75 168(4) 3_666 . ? C79 C76 C75 109(3) 3_666 . ? C75 C76 C75 88(4) 3_666 . ? C80 C76 C77 57(2) 3_666 . ? C79 C76 C77 139(3) 3_666 . ? C75 C76 C77 25(3) 3_666 . ? C75 C76 C77 113(4) . . ? C80 C76 C78 140(3) 3_666 3_666 ? C79 C76 C78 58.9(18) 3_666 3_666 ? C75 C76 C78 138(4) 3_666 3_666 ? C75 C76 C78 50(2) . 3_666 ? C77 C76 C78 162(3) . 3_666 ? C80 C76 C76 131(3) 3_666 3_666 ? C79 C76 C76 148(3) 3_666 3_666 ? C75 C76 C76 49(3) 3_666 3_666 ? C75 C76 C76 39(2) . 3_666 ? C77 C76 C76 74(3) . 3_666 ? C78 C76 C76 89(2) 3_666 3_666 ? C80 C76 C77 173(4) 3_666 3_666 ? C79 C76 C77 104(3) 3_666 3_666 ? C75 C76 C77 92(3) 3_666 3_666 ? C75 C76 C77 5(2) . 3_666 ? C77 C76 C77 117(3) . 3_666 ? C78 C76 C77 45.6(14) 3_666 3_666 ? C76 C76 C77 43.3(12) 3_666 3_666 ? C75 C77 C81 117(6) 3_666 3_666 ? C75 C77 C80 97(4) 3_666 3_666 ? C81 C77 C80 146(6) 3_666 3_666 ? C75 C77 C76 53(4) 3_666 . ? C81 C77 C76 171(6) 3_666 . ? C80 C77 C76 43(2) 3_666 . ? C75 C77 C78 61(5) 3_666 . ? C81 C77 C78 56(3) 3_666 . ? C80 C77 C78 158(4) 3_666 . ? C76 C77 C78 114(4) . . ? C75 C77 C76 12(5) 3_666 3_666 ? C81 C77 C76 108(4) 3_666 3_666 ? C80 C77 C76 106(4) 3_666 3_666 ? C76 C77 C76 63(3) . 3_666 ? C78 C77 C76 51(2) . 3_666 ? C81 C78 C75 75(3) 3_666 3_666 ? C81 C78 C79 174(5) 3_666 . ? C75 C78 C79 104(3) 3_666 . ? C81 C78 C77 50(3) 3_666 . ? C75 C78 C77 25(2) 3_666 . ? C79 C78 C77 128(4) . . ? C81 C78 C76 132(4) 3_666 3_666 ? C75 C78 C76 58.1(19) 3_666 3_666 ? C79 C78 C76 45(2) . 3_666 ? C77 C78 C76 83(3) . 3_666 ? C76 C79 C78 76(3) 3_666 . ? C76 C79 C80 44(2) 3_666 . ? C78 C79 C80 120(3) . . ? C76 C80 C77 80(3) 3_666 3_666 ? C76 C80 C79 54(3) 3_666 . ? C77 C80 C79 134(4) 3_666 . ? C76 C80 C75 54(3) 3_666 . ? C77 C80 C75 25(3) 3_666 . ? C79 C80 C75 109(3) . . ? C77 C81 C78 74(3) 3_666 3_666 ? C77 C81 C75 21(3) 3_666 . ? C78 C81 C75 53(2) 3_666 . ? C83 C82 C84 76(3) 3_767 3_767 ? C83 C82 C82 68(3) 3_767 3_767 ? C84 C82 C82 144(4) 3_767 3_767 ? C83 C82 C83 114(4) 3_767 . ? C84 C82 C83 169(4) 3_767 . ? C82 C82 C83 46(3) 3_767 . ? C83 C82 C87 7(3) 3_767 . ? C84 C82 C87 69.1(19) 3_767 . ? C82 C82 C87 75(3) 3_767 . ? C83 C82 C87 121(4) . . ? C83 C82 C88 115(5) 3_767 . ? C84 C82 C88 39(3) 3_767 . ? C82 C82 C88 176(5) 3_767 . ? C83 C82 C88 130(4) . . ? C87 C82 C88 108(4) . . ? C83 C82 C85 137(4) 3_767 3_767 ? C84 C82 C85 61(2) 3_767 3_767 ? C82 C82 C85 155(4) 3_767 3_767 ? C83 C82 C85 109(3) . 3_767 ? C87 C82 C85 130(3) . 3_767 ? C88 C82 C85 22(3) . 3_767 ? C83 C82 C86 171(4) 3_767 3_767 ? C84 C82 C86 112(3) 3_767 3_767 ? C82 C82 C86 104(3) 3_767 3_767 ? C83 C82 C86 57.5(19) . 3_767 ? C87 C82 C86 177(4) . 3_767 ? C88 C82 C86 73(3) . 3_767 ? C85 C82 C86 51.1(13) 3_767 3_767 ? C83 C82 C87 122(4) 3_767 3_767 ? C84 C82 C87 162(3) 3_767 3_767 ? C82 C82 C87 54(2) 3_767 3_767 ? C83 C82 C87 7.7(17) . 3_767 ? C87 C82 C87 129(3) . 3_767 ? C88 C82 C87 123(4) . 3_767 ? C85 C82 C87 101(2) 3_767 3_767 ? C86 C82 C87 49.8(15) 3_767 3_767 ? C87 C83 C82 152(9) 3_767 3_767 ? C87 C83 C82 142(8) 3_767 . ? C82 C83 C82 66(4) 3_767 . ? C87 C83 C84 96(7) 3_767 . ? C82 C83 C84 57(2) 3_767 . ? C82 C83 C84 122(4) . . ? C87 C83 C86 73(7) 3_767 3_767 ? C82 C83 C86 134(5) 3_767 3_767 ? C82 C83 C86 69(2) . 3_767 ? C84 C83 C86 169(4) . 3_767 ? C88 C84 C82 86(4) 3_767 3_767 ? C88 C84 C83 133(5) 3_767 . ? C82 C84 C83 47(2) 3_767 . ? C88 C84 C85 15(4) 3_767 . ? C82 C84 C85 70(3) 3_767 . ? C83 C84 C85 118(4) . . ? C88 C84 C87 147(5) 3_767 3_767 ? C82 C84 C87 61.4(18) 3_767 3_767 ? C83 C84 C87 14(2) . 3_767 ? C85 C84 C87 132(3) . 3_767 ? C88 C85 C86 141(7) 3_767 . ? C88 C85 C84 26(5) 3_767 . ? C86 C85 C84 116(3) . . ? C88 C85 C82 74(5) 3_767 3_767 ? C86 C85 C82 67(2) . 3_767 ? C84 C85 C82 49(2) . 3_767 ? C85 C86 C87 131(3) . . ? C85 C86 C83 116(3) . 3_767 ? C87 C86 C83 15(2) . 3_767 ? C85 C86 C82 62(2) . 3_767 ? C87 C86 C82 69(2) . 3_767 ? C83 C86 C82 53.9(13) 3_767 3_767 ? C85 C86 C88 11(2) . 3_767 ? C87 C86 C88 119(3) . 3_767 ? C83 C86 C88 105(2) 3_767 3_767 ? C82 C86 C88 50.7(15) 3_767 3_767 ? C83 C87 C86 92(8) 3_767 . ? C83 C87 C82 21(7) 3_767 . ? C86 C87 C82 112(3) . . ? C83 C87 C84 70(6) 3_767 3_767 ? C86 C87 C84 162(4) . 3_767 ? C82 C87 C84 49.4(18) . 3_767 ? C83 C87 C82 30(7) 3_767 3_767 ? C86 C87 C82 61.6(19) . 3_767 ? C82 C87 C82 51(3) . 3_767 ? C84 C87 C82 100(3) 3_767 3_767 ? C85 C88 C84 139(8) 3_767 3_767 ? C85 C88 C82 84(6) 3_767 . ? C84 C88 C82 55(3) 3_767 . ? C85 C88 C86 28(5) 3_767 3_767 ? C84 C88 C86 112(4) 3_767 3_767 ? C82 C88 C86 56(2) . 3_767 ? 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 Yb1 Yb2 N3 1.5(3) . . . . ? N1 Yb1 Yb2 N3 132.5(3) . . . . ? N2 Yb1 Yb2 N3 -125.6(3) . . . . ? Cl3 Yb1 Yb2 N3 -55.0(3) . . . . ? Cl1 Yb1 Yb2 N3 -177.5(3) . . . . ? Cl2 Yb1 Yb2 N3 64.2(3) . . . . ? O1 Yb1 Yb2 O2 114.9(3) . . . . ? N1 Yb1 Yb2 O2 -114.2(3) . . . . ? N2 Yb1 Yb2 O2 -12.3(3) . . . . ? Cl3 Yb1 Yb2 O2 58.3(2) . . . . ? Cl1 Yb1 Yb2 O2 -64.2(2) . . . . ? Cl2 Yb1 Yb2 O2 177.6(2) . . . . ? O1 Yb1 Yb2 N4 -129.8(3) . . . . ? N1 Yb1 Yb2 N4 1.2(3) . . . . ? N2 Yb1 Yb2 N4 103.0(3) . . . . ? Cl3 Yb1 Yb2 N4 173.7(3) . . . . ? Cl1 Yb1 Yb2 N4 51.2(3) . . . . ? Cl2 Yb1 Yb2 N4 -67.1(3) . . . . ? O1 Yb1 Yb2 Cl2 -62.7(2) . . . . ? N1 Yb1 Yb2 Cl2 68.3(2) . . . . ? N2 Yb1 Yb2 Cl2 170.1(2) . . . . ? Cl3 Yb1 Yb2 Cl2 -119.24(12) . . . . ? Cl1 Yb1 Yb2 Cl2 118.25(12) . . . . ? O1 Yb1 Yb2 Cl1 179.0(2) . . . . ? N1 Yb1 Yb2 Cl1 -50.0(2) . . . . ? N2 Yb1 Yb2 Cl1 51.9(2) . . . . ? Cl3 Yb1 Yb2 Cl1 122.50(11) . . . . ? Cl2 Yb1 Yb2 Cl1 -118.25(12) . . . . ? O1 Yb1 Yb2 Cl3 56.5(2) . . . . ? N1 Yb1 Yb2 Cl3 -172.5(2) . . . . ? N2 Yb1 Yb2 Cl3 -70.6(2) . . . . ? Cl1 Yb1 Yb2 Cl3 -122.50(11) . . . . ? Cl2 Yb1 Yb2 Cl3 119.24(12) . . . . ? N3 Yb2 Cl1 Yb1 132(5) . . . . ? O2 Yb2 Cl1 Yb1 122.19(17) . . . . ? N4 Yb2 Cl1 Yb1 -145.44(17) . . . . ? Cl2 Yb2 Cl1 Yb1 -41.87(7) . . . . ? Cl3 Yb2 Cl1 Yb1 38.41(7) . . . . ? O1 Yb1 Cl1 Yb2 -3.8(9) . . . . ? N1 Yb1 Cl1 Yb2 140.82(19) . . . . ? N2 Yb1 Cl1 Yb2 -137.38(18) . . . . ? Cl3 Yb1 Cl1 Yb2 -37.32(7) . . . . ? Cl2 Yb1 Cl1 Yb2 39.41(7) . . . . ? N3 Yb2 Cl2 Yb1 -138.42(19) . . . . ? O2 Yb2 Cl2 Yb1 -6.1(5) . . . . ? N4 Yb2 Cl2 Yb1 136.58(19) . . . . ? Cl1 Yb2 Cl2 Yb1 41.33(7) . . . . ? Cl3 Yb2 Cl2 Yb1 -40.16(7) . . . . ? O1 Yb1 Cl2 Yb2 131.95(18) . . . . ? N1 Yb1 Cl2 Yb2 -128.58(18) . . . . ? N2 Yb1 Cl2 Yb2 -29.1(6) . . . . ? Cl3 Yb1 Cl2 Yb2 39.24(7) . . . . ? Cl1 Yb1 Cl2 Yb2 -39.79(7) . . . . ? N3 Yb2 Cl3 Yb1 143.3(2) . . . . ? O2 Yb2 Cl3 Yb1 -126.49(18) . . . . ? N4 Yb2 Cl3 Yb1 -95(2) . . . . ? Cl2 Yb2 Cl3 Yb1 41.42(8) . . . . ? Cl1 Yb2 Cl3 Yb1 -39.09(7) . . . . ? O1 Yb1 Cl3 Yb2 -136.09(17) . . . . ? N1 Yb1 Cl3 Yb2 28.9(9) . . . . ? N2 Yb1 Cl3 Yb2 124.56(18) . . . . ? Cl1 Yb1 Cl3 Yb2 37.30(7) . . . . ? Cl2 Yb1 Cl3 Yb2 -38.86(7) . . . . ? N1 Yb1 O1 C59 -154(11) . . . . ? N2 Yb1 O1 C59 123(11) . . . . ? Cl3 Yb1 O1 C59 22(11) . . . . ? Cl1 Yb1 O1 C59 -10(11) . . . . ? Cl2 Yb1 O1 C59 -51(11) . . . . ? Yb2 Yb1 O1 C59 -13(11) . . . . ? N3 Yb2 O2 C71 -39.8(8) . . . . ? N4 Yb2 O2 C71 42.1(8) . . . . ? Cl2 Yb2 O2 C71 -173.8(6) . . . . ? Cl1 Yb2 O2 C71 139.8(8) . . . . ? Cl3 Yb2 O2 C71 -140.3(8) . . . . ? Yb1 Yb2 O2 C71 -178.7(7) . . . . ? N3 Yb2 O2 C74 138.0(9) . . . . ? N4 Yb2 O2 C74 -140.1(9) . . . . ? Cl2 Yb2 O2 C74 4.0(12) . . . . ? Cl1 Yb2 O2 C74 -42.4(9) . . . . ? Cl3 Yb2 O2 C74 37.5(9) . . . . ? Yb1 Yb2 O2 C74 -0.9(9) . . . . ? O1 Yb1 N1 C2 -65.7(7) . . . . ? N2 Yb1 N1 C2 31.7(7) . . . . ? Cl3 Yb1 N1 C2 129.4(8) . . . . ? Cl1 Yb1 N1 C2 121.3(7) . . . . ? Cl2 Yb1 N1 C2 -165.8(6) . . . . ? Yb2 Yb1 N1 C2 153.4(6) . . . . ? O1 Yb1 N1 C6 106.2(6) . . . . ? N2 Yb1 N1 C6 -156.5(6) . . . . ? Cl3 Yb1 N1 C6 -58.8(12) . . . . ? Cl1 Yb1 N1 C6 -66.9(6) . . . . ? Cl2 Yb1 N1 C6 6.0(6) . . . . ? Yb2 Yb1 N1 C6 -34.8(7) . . . . ? O1 Yb1 N2 C4 62.4(7) . . . . ? N1 Yb1 N2 C4 -34.0(7) . . . . ? Cl3 Yb1 N2 C4 158.9(6) . . . . ? Cl1 Yb1 N2 C4 -126.4(7) . . . . ? Cl2 Yb1 N2 C4 -136.5(6) . . . . ? Yb2 Yb1 N2 C4 -159.4(6) . . . . ? O1 Yb1 N2 C18 -108.6(6) . . . . ? N1 Yb1 N2 C18 155.0(7) . . . . ? Cl3 Yb1 N2 C18 -12.0(6) . . . . ? Cl1 Yb1 N2 C18 62.7(6) . . . . ? Cl2 Yb1 N2 C18 52.5(10) . . . . ? Yb2 Yb1 N2 C18 29.6(7) . . . . ? O2 Yb2 N3 C31 64.9(7) . . . . ? N4 Yb2 N3 C31 -27.8(7) . . . . ? Cl2 Yb2 N3 C31 -131.1(7) . . . . ? Cl1 Yb2 N3 C31 55(5) . . . . ? Cl3 Yb2 N3 C31 148.2(7) . . . . ? Yb1 Yb2 N3 C31 -174.6(6) . . . . ? O2 Yb2 N3 C35 -114.8(7) . . . . ? N4 Yb2 N3 C35 152.5(7) . . . . ? Cl2 Yb2 N3 C35 49.2(7) . . . . ? Cl1 Yb2 N3 C35 -125(4) . . . . ? Cl3 Yb2 N3 C35 -31.5(7) . . . . ? Yb1 Yb2 N3 C35 5.7(8) . . . . ? N3 Yb2 N4 C33 23.2(7) . . . . ? O2 Yb2 N4 C33 -67.8(7) . . . . ? Cl2 Yb2 N4 C33 125.2(7) . . . . ? Cl1 Yb2 N4 C33 -154.4(7) . . . . ? Cl3 Yb2 N4 C33 -99(2) . . . . ? Yb1 Yb2 N4 C33 170.3(6) . . . . ? N3 Yb2 N4 C47 -157.5(7) . . . . ? O2 Yb2 N4 C47 111.5(6) . . . . ? Cl2 Yb2 N4 C47 -55.5(6) . . . . ? Cl1 Yb2 N4 C47 24.9(6) . . . . ? Cl3 Yb2 N4 C47 80(2) . . . . ? Yb1 Yb2 N4 C47 -10.4(7) . . . . ? C6 N1 C2 C3 169.4(9) . . . . ? Yb1 N1 C2 C3 -18.6(12) . . . . ? C6 N1 C2 C1 -12.7(12) . . . . ? Yb1 N1 C2 C1 159.4(7) . . . . ? N1 C2 C3 C4 -10.4(16) . . . . ? C1 C2 C3 C4 171.6(9) . . . . ? C18 N2 C4 C3 -166.0(8) . . . . ? Yb1 N2 C4 C3 23.0(12) . . . . ? C18 N2 C4 C5 15.3(12) . . . . ? Yb1 N2 C4 C5 -155.7(7) . . . . ? C2 C3 C4 N2 7.8(15) . . . . ? C2 C3 C4 C5 -173.5(9) . . . . ? C2 N1 C6 C11 -87.9(10) . . . . ? Yb1 N1 C6 C11 99.7(8) . . . . ? C2 N1 C6 C7 95.0(10) . . . . ? Yb1 N1 C6 C7 -77.4(9) . . . . ? C11 C6 C7 C8 -0.3(14) . . . . ? N1 C6 C7 C8 176.8(9) . . . . ? C11 C6 C7 C12 175.8(9) . . . . ? N1 C6 C7 C12 -7.1(14) . . . . ? C6 C7 C8 C9 -1.2(17) . . . . ? C12 C7 C8 C9 -177.4(11) . . . . ? C7 C8 C9 C10 2(2) . . . . ? C8 C9 C10 C11 -1.1(19) . . . . ? C7 C6 C11 C10 1.0(14) . . . . ? N1 C6 C11 C10 -176.1(8) . . . . ? C7 C6 C11 C15 -177.3(9) . . . . ? N1 C6 C11 C15 5.6(13) . . . . ? C9 C10 C11 C6 -0.3(16) . . . . ? C9 C10 C11 C15 178.0(10) . . . . ? C8 C7 C12 C13 -60.2(14) . . . . ? C6 C7 C12 C13 123.8(11) . . . . ? C8 C7 C12 C14 61.8(14) . . . . ? C6 C7 C12 C14 -114.2(11) . . . . ? C6 C11 C15 C16 -140.5(10) . . . . ? C10 C11 C15 C16 41.2(13) . . . . ? C6 C11 C15 C17 95.1(12) . . . . ? C10 C11 C15 C17 -83.2(12) . . . . ? C4 N2 C18 C19 84.7(10) . . . . ? Yb1 N2 C18 C19 -103.8(8) . . . . ? C4 N2 C18 C23 -96.3(10) . . . . ? Yb1 N2 C18 C23 75.2(10) . . . . ? C23 C18 C19 C20 -4.5(14) . . . . ? N2 C18 C19 C20 174.4(8) . . . . ? C23 C18 C19 C24 173.2(10) . . . . ? N2 C18 C19 C24 -7.8(14) . . . . ? C18 C19 C20 C21 1.0(17) . . . . ? C24 C19 C20 C21 -176.9(12) . . . . ? C19 C20 C21 C22 1(2) . . . . ? C20 C21 C22 C23 0(2) . . . . ? C21 C22 C23 C18 -3.6(17) . . . . ? C21 C22 C23 C27 172.7(12) . . . . ? C19 C18 C23 C22 5.8(15) . . . . ? N2 C18 C23 C22 -173.1(9) . . . . ? C19 C18 C23 C27 -170.4(10) . . . . ? N2 C18 C23 C27 10.7(14) . . . . ? C20 C19 C24 C25 -43.8(14) . . . . ? C18 C19 C24 C25 138.6(10) . . . . ? C20 C19 C24 C26 79.9(13) . . . . ? C18 C19 C24 C26 -97.8(12) . . . . ? C22 C23 C27 C28 55.3(15) . . . . ? C18 C23 C27 C28 -128.6(11) . . . . ? C22 C23 C27 C29 -63.9(14) . . . . ? C18 C23 C27 C29 112.1(12) . . . . ? C35 N3 C31 C32 -161.5(10) . . . . ? Yb2 N3 C31 C32 18.8(14) . . . . ? C35 N3 C31 C30 15.2(13) . . . . ? Yb2 N3 C31 C30 -164.5(7) . . . . ? N3 C31 C32 C33 10.7(18) . . . . ? C30 C31 C32 C33 -166.2(10) . . . . ? C47 N4 C33 C32 172.2(9) . . . . ? Yb2 N4 C33 C32 -8.4(13) . . . . ? C47 N4 C33 C34 -5.2(13) . . . . ? Yb2 N4 C33 C34 174.1(7) . . . . ? C31 C32 C33 N4 -16.7(17) . . . . ? C31 C32 C33 C34 160.9(11) . . . . ? C31 N3 C35 C40 -95.1(10) . . . . ? Yb2 N3 C35 C40 84.6(9) . . . . ? C31 N3 C35 C36 82.4(10) . . . . ? Yb2 N3 C35 C36 -97.9(8) . . . . ? C40 C35 C36 C37 3.9(14) . . . . ? N3 C35 C36 C37 -173.5(9) . . . . ? C40 C35 C36 C41 -178.8(9) . . . . ? N3 C35 C36 C41 3.8(14) . . . . ? C35 C36 C37 C38 -1.4(16) . . . . ? C41 C36 C37 C38 -178.8(10) . . . . ? C36 C37 C38 C39 -1.4(18) . . . . ? C37 C38 C39 C40 1.9(17) . . . . ? C38 C39 C40 C35 0.5(15) . . . . ? C38 C39 C40 C44 -180.0(10) . . . . ? C36 C35 C40 C39 -3.5(13) . . . . ? N3 C35 C40 C39 173.9(8) . . . . ? C36 C35 C40 C44 177.0(9) . . . . ? N3 C35 C40 C44 -5.7(13) . . . . ? C37 C36 C41 C43 -52.5(14) . . . . ? C35 C36 C41 C43 130.3(11) . . . . ? C37 C36 C41 C42 72.1(14) . . . . ? C35 C36 C41 C42 -105.2(12) . . . . ? C39 C40 C44 C45 44.6(13) . . . . ? C35 C40 C44 C45 -135.9(10) . . . . ? C39 C40 C44 C46 -79.2(12) . . . . ? C35 C40 C44 C46 100.3(11) . . . . ? C33 N4 C47 C52 -89.8(10) . . . . ? Yb2 N4 C47 C52 90.8(9) . . . . ? C33 N4 C47 C48 87.6(10) . . . . ? Yb2 N4 C47 C48 -91.8(8) . . . . ? C52 C47 C48 C49 2.0(14) . . . . ? N4 C47 C48 C49 -175.3(8) . . . . ? C52 C47 C48 C53 -178.7(9) . . . . ? N4 C47 C48 C53 4.0(14) . . . . ? C47 C48 C49 C50 -1.3(15) . . . . ? C53 C48 C49 C50 179.3(11) . . . . ? C48 C49 C50 C51 -1.5(18) . . . . ? C49 C50 C51 C52 3.8(19) . . . . ? C50 C51 C52 C47 -3.1(16) . . . . ? C50 C51 C52 C56 178.0(10) . . . . ? C48 C47 C52 C51 0.2(14) . . . . ? N4 C47 C52 C51 177.5(8) . . . . ? C48 C47 C52 C56 179.1(9) . . . . ? N4 C47 C52 C56 -3.6(13) . . . . ? C49 C48 C53 C54 -46.9(13) . . . . ? C47 C48 C53 C54 133.8(11) . . . . ? C49 C48 C53 C55 79.1(14) . . . . ? C47 C48 C53 C55 -100.2(13) . . . . ? C51 C52 C56 C58 -80.5(13) . . . . ? C47 C52 C56 C58 100.6(11) . . . . ? C51 C52 C56 C57 43.4(13) . . . . ? C47 C52 C56 C57 -135.5(10) . . . . ? Yb1 O1 C59 C60 -159(10) . . . . ? Yb1 O1 C59 C64 19(11) . . . . ? O1 C59 C60 C61 178.4(9) . . . . ? C64 C59 C60 C61 0.9(15) . . . . ? O1 C59 C60 C65 -1.1(15) . . . . ? C64 C59 C60 C65 -178.6(9) . . . . ? C59 C60 C61 C62 0.6(18) . . . . ? C65 C60 C61 C62 -180.0(11) . . . . ? C60 C61 C62 C63 -1(2) . . . . ? C61 C62 C63 C64 -1(2) . . . . ? C62 C63 C64 C59 2.0(18) . . . . ? C62 C63 C64 C68 -177.0(12) . . . . ? O1 C59 C64 C63 -179.7(10) . . . . ? C60 C59 C64 C63 -2.1(16) . . . . ? O1 C59 C64 C68 -0.7(16) . . . . ? C60 C59 C64 C68 176.8(10) . . . . ? C61 C60 C65 C66 -55.7(14) . . . . ? C59 C60 C65 C66 123.7(11) . . . . ? C61 C60 C65 C67 68.2(13) . . . . ? C59 C60 C65 C67 -112.3(11) . . . . ? C63 C64 C68 C70 -55.2(16) . . . . ? C59 C64 C68 C70 125.8(11) . . . . ? C63 C64 C68 C69 66.1(15) . . . . ? C59 C64 C68 C69 -112.9(12) . . . . ? C74 O2 C71 C72 19.5(13) . . . . ? Yb2 O2 C71 C72 -162.4(9) . . . . ? O2 C71 C72 C73 -25.5(16) . . . . ? C71 C72 C73 C74 22.5(19) . . . . ? C72 C73 C74 O2 -11(2) . . . . ? C71 O2 C74 C73 -5.1(15) . . . . ? Yb2 O2 C74 C73 176.8(10) . . . . ? C77 C75 C76 C80 -178(33) 3_666 . . 3_666 ? C76 C75 C76 C80 -32(21) 3_666 . . 3_666 ? C78 C75 C76 C80 149(21) 3_666 . . 3_666 ? C80 C75 C76 C80 -39(25) . . . 3_666 ? C81 C75 C76 C80 155(19) . . . 3_666 ? C75 C75 C76 C80 -32(21) 3_666 . . 3_666 ? C77 C75 C76 C79 34(37) 3_666 . . 3_666 ? C76 C75 C76 C79 180(5) 3_666 . . 3_666 ? C78 C75 C76 C79 1(4) 3_666 . . 3_666 ? C80 C75 C76 C79 174(5) . . . 3_666 ? C81 C75 C76 C79 7(6) . . . 3_666 ? C75 C75 C76 C79 180(5) 3_666 . . 3_666 ? C77 C75 C76 C75 -146(39) 3_666 . . 3_666 ? C76 C75 C76 C75 0.000(5) 3_666 . . 3_666 ? C78 C75 C76 C75 -179(6) 3_666 . . 3_666 ? C80 C75 C76 C75 -6(4) . . . 3_666 ? C81 C75 C76 C75 -172(7) . . . 3_666 ? C77 C75 C76 C77 -150(33) 3_666 . . . ? C76 C75 C76 C77 -4(6) 3_666 . . . ? C78 C75 C76 C77 177(4) 3_666 . . . ? C80 C75 C76 C77 -11(9) . . . . ? C81 C75 C76 C77 -177(4) . . . . ? C75 C75 C76 C77 -4(6) 3_666 . . . ? C77 C75 C76 C78 33(35) 3_666 . . 3_666 ? C76 C75 C76 C78 179(6) 3_666 . . 3_666 ? C80 C75 C76 C78 173(8) . . . 3_666 ? C81 C75 C76 C78 7(4) . . . 3_666 ? C75 C75 C76 C78 179(6) 3_666 . . 3_666 ? C77 C75 C76 C76 -146(39) 3_666 . . 3_666 ? C78 C75 C76 C76 -179(6) 3_666 . . 3_666 ? C80 C75 C76 C76 -6(4) . . . 3_666 ? C81 C75 C76 C76 -172(7) . . . 3_666 ? C75 C75 C76 C76 0.000(4) 3_666 . . 3_666 ? C76 C75 C76 C77 146(39) 3_666 . . 3_666 ? C78 C75 C76 C77 -33(35) 3_666 . . 3_666 ? C80 C75 C76 C77 139(41) . . . 3_666 ? C81 C75 C76 C77 -27(34) . . . 3_666 ? C75 C75 C76 C77 146(39) 3_666 . . 3_666 ? C80 C76 C77 C75 -176(13) 3_666 . . 3_666 ? C79 C76 C77 C75 -176(10) 3_666 . . 3_666 ? C75 C76 C77 C75 10(13) . . . 3_666 ? C78 C76 C77 C75 19(18) 3_666 . . 3_666 ? C76 C76 C77 C75 7(10) 3_666 . . 3_666 ? C77 C76 C77 C75 7(10) 3_666 . . 3_666 ? C80 C76 C77 C81 179(100) 3_666 . . 3_666 ? C79 C76 C77 C81 179(100) 3_666 . . 3_666 ? C75 C76 C77 C81 -5(35) 3_666 . . 3_666 ? C75 C76 C77 C81 5(45) . . . 3_666 ? C78 C76 C77 C81 14(50) 3_666 . . 3_666 ? C76 C76 C77 C81 2(42) 3_666 . . 3_666 ? C77 C76 C77 C81 2(42) 3_666 . . 3_666 ? C79 C76 C77 C80 1(6) 3_666 . . 3_666 ? C75 C76 C77 C80 176(13) 3_666 . . 3_666 ? C75 C76 C77 C80 -173(5) . . . 3_666 ? C78 C76 C77 C80 -165(12) 3_666 . . 3_666 ? C76 C76 C77 C80 -176(5) 3_666 . . 3_666 ? C77 C76 C77 C80 -176(5) 3_666 . . 3_666 ? C80 C76 C77 C78 -180(6) 3_666 . . . ? C79 C76 C77 C78 -179(5) 3_666 . . . ? C75 C76 C77 C78 -3(8) 3_666 . . . ? C75 C76 C77 C78 7(7) . . . . ? C78 C76 C77 C78 15(14) 3_666 . . . ? C76 C76 C77 C78 4(4) 3_666 . . . ? C77 C76 C77 C78 4(4) 3_666 . . . ? C80 C76 C77 C76 176(5) 3_666 . . 3_666 ? C79 C76 C77 C76 177(6) 3_666 . . 3_666 ? C75 C76 C77 C76 -7(10) 3_666 . . 3_666 ? C75 C76 C77 C76 3(4) . . . 3_666 ? C78 C76 C77 C76 11(10) 3_666 . . 3_666 ? C77 C76 C77 C76 0.000(3) 3_666 . . 3_666 ? C75 C77 C78 C81 177(13) 3_666 . . 3_666 ? C80 C77 C78 C81 180(100) 3_666 . . 3_666 ? C76 C77 C78 C81 -180(8) . . . 3_666 ? C76 C77 C78 C81 -175(6) 3_666 . . 3_666 ? C81 C77 C78 C75 -177(13) 3_666 . . 3_666 ? C80 C77 C78 C75 3(9) 3_666 . . 3_666 ? C76 C77 C78 C75 3(7) . . . 3_666 ? C76 C77 C78 C75 8(10) 3_666 . . 3_666 ? C75 C77 C78 C79 -10(11) 3_666 . . . ? C81 C77 C78 C79 172(6) 3_666 . . . ? C80 C77 C78 C79 -8(17) 3_666 . . . ? C76 C77 C78 C79 -7(7) . . . . ? C76 C77 C78 C79 -3(4) 3_666 . . . ? C75 C77 C78 C76 -8(10) 3_666 . . 3_666 ? C81 C77 C78 C76 175(6) 3_666 . . 3_666 ? C80 C77 C78 C76 -5(14) 3_666 . . 3_666 ? C76 C77 C78 C76 -5(4) . . . 3_666 ? C81 C78 C79 C76 73(45) 3_666 . . 3_666 ? C75 C78 C79 C76 -1(4) 3_666 . . 3_666 ? C77 C78 C79 C76 4(5) . . . 3_666 ? C81 C78 C79 C80 77(46) 3_666 . . . ? C75 C78 C79 C80 4(6) 3_666 . . . ? C77 C78 C79 C80 8(6) . . . . ? C76 C78 C79 C80 4(3) 3_666 . . . ? C78 C79 C80 C76 -6(4) . . . 3_666 ? C76 C79 C80 C77 -1(6) 3_666 . . 3_666 ? C78 C79 C80 C77 -7(8) . . . 3_666 ? C76 C79 C80 C75 -2(4) 3_666 . . . ? C78 C79 C80 C75 -8(5) . . . . ? C77 C75 C80 C76 176(12) 3_666 . . 3_666 ? C78 C75 C80 C76 174(13) 3_666 . . 3_666 ? C76 C75 C80 C76 9(6) . . . 3_666 ? C81 C75 C80 C76 178(5) . . . 3_666 ? C75 C75 C80 C76 5(4) 3_666 . . 3_666 ? C76 C75 C80 C77 -176(12) 3_666 . . 3_666 ? C78 C75 C80 C77 -2(8) 3_666 . . 3_666 ? C76 C75 C80 C77 -167(15) . . . 3_666 ? C81 C75 C80 C77 1(9) . . . 3_666 ? C75 C75 C80 C77 -171(14) 3_666 . . 3_666 ? C77 C75 C80 C79 178(10) 3_666 . . . ? C76 C75 C80 C79 2(4) 3_666 . . . ? C78 C75 C80 C79 176(10) 3_666 . . . ? C76 C75 C80 C79 11(7) . . . . ? C81 C75 C80 C79 179(3) . . . . ? C75 C75 C80 C79 7(5) 3_666 . . . ? C76 C75 C81 C77 1(10) 3_666 . . 3_666 ? C78 C75 C81 C77 177(16) 3_666 . . 3_666 ? C76 C75 C81 C77 169(16) . . . 3_666 ? C80 C75 C81 C77 -1(12) . . . 3_666 ? C75 C75 C81 C77 151(29) 3_666 . . 3_666 ? C77 C75 C81 C78 -177(16) 3_666 . . 3_666 ? C76 C75 C81 C78 -175(10) 3_666 . . 3_666 ? C76 C75 C81 C78 -8(5) . . . 3_666 ? C80 C75 C81 C78 -178(6) . . . 3_666 ? C75 C75 C81 C78 -26(18) 3_666 . . 3_666 ? C83 C82 C83 C87 -174(31) 3_767 . . 3_767 ? C84 C82 C83 C87 -4(43) 3_767 . . 3_767 ? C82 C82 C83 C87 -174(31) 3_767 . . 3_767 ? C87 C82 C83 C87 -175(26) . . . 3_767 ? C88 C82 C83 C87 3(31) . . . 3_767 ? C85 C82 C83 C87 2(30) 3_767 . . 3_767 ? C86 C82 C83 C87 1(28) 3_767 . . 3_767 ? C83 C82 C83 C82 0.00(2) 3_767 . . 3_767 ? C84 C82 C83 C82 170(24) 3_767 . . 3_767 ? C87 C82 C83 C82 -1(6) . . . 3_767 ? C88 C82 C83 C82 177(7) . . . 3_767 ? C85 C82 C83 C82 176(5) 3_767 . . 3_767 ? C86 C82 C83 C82 175(5) 3_767 . . 3_767 ? C87 C82 C83 C82 174(31) 3_767 . . 3_767 ? C83 C82 C83 C84 2(4) 3_767 . . . ? C84 C82 C83 C84 172(19) 3_767 . . . ? C82 C82 C83 C84 2(4) 3_767 . . . ? C87 C82 C83 C84 1(8) . . . . ? C88 C82 C83 C84 179(6) . . . . ? C85 C82 C83 C84 178(4) 3_767 . . . ? C86 C82 C83 C84 177(5) 3_767 . . . ? C87 C82 C83 C84 176(33) 3_767 . . . ? C83 C82 C83 C86 -175(5) 3_767 . . 3_767 ? C84 C82 C83 C86 -5(22) 3_767 . . 3_767 ? C82 C82 C83 C86 -175(5) 3_767 . . 3_767 ? C87 C82 C83 C86 -176(4) . . . 3_767 ? C88 C82 C83 C86 2(5) . . . 3_767 ? C85 C82 C83 C86 1(3) 3_767 . . 3_767 ? C87 C82 C83 C86 -1(28) 3_767 . . 3_767 ? C87 C83 C84 C88 176(18) 3_767 . . 3_767 ? C82 C83 C84 C88 1(10) 3_767 . . 3_767 ? C82 C83 C84 C88 -1(12) . . . 3_767 ? C86 C83 C84 C88 164(19) 3_767 . . 3_767 ? C87 C83 C84 C82 176(19) 3_767 . . 3_767 ? C82 C83 C84 C82 -2(5) . . . 3_767 ? C86 C83 C84 C82 164(23) 3_767 . . 3_767 ? C87 C83 C84 C85 179(16) 3_767 . . . ? C82 C83 C84 C85 3(4) 3_767 . . . ? C82 C83 C84 C85 1(6) . . . . ? C86 C83 C84 C85 167(20) 3_767 . . . ? C82 C83 C84 C87 -176(19) 3_767 . . 3_767 ? C82 C83 C84 C87 -178(20) . . . 3_767 ? C86 C83 C84 C87 -12(13) 3_767 . . 3_767 ? C82 C84 C85 C88 -171(26) 3_767 . . 3_767 ? C83 C84 C85 C88 -174(25) . . . 3_767 ? C87 C84 C85 C88 -173(25) 3_767 . . 3_767 ? C88 C84 C85 C86 173(27) 3_767 . . . ? C82 C84 C85 C86 2(4) 3_767 . . . ? C83 C84 C85 C86 0(5) . . . . ? C87 C84 C85 C86 0(6) 3_767 . . . ? C88 C84 C85 C82 171(26) 3_767 . . 3_767 ? C83 C84 C85 C82 -2(3) . . . 3_767 ? C87 C84 C85 C82 -2(4) 3_767 . . 3_767 ? C88 C85 C86 C87 2(23) 3_767 . . . ? C84 C85 C86 C87 -3(7) . . . . ? C82 C85 C86 C87 -1(5) 3_767 . . . ? C88 C85 C86 C83 2(22) 3_767 . . 3_767 ? C84 C85 C86 C83 -3(5) . . . 3_767 ? C82 C85 C86 C83 -1(3) 3_767 . . 3_767 ? C88 C85 C86 C82 3(20) 3_767 . . 3_767 ? C84 C85 C86 C82 -2(3) . . . 3_767 ? C84 C85 C86 C88 -5(19) . . . 3_767 ? C82 C85 C86 C88 -3(20) 3_767 . . 3_767 ? C85 C86 C87 C83 1(20) . . . 3_767 ? C82 C86 C87 C83 0(16) 3_767 . . 3_767 ? C88 C86 C87 C83 1(19) 3_767 . . 3_767 ? C85 C86 C87 C82 4(8) . . . . ? C83 C86 C87 C82 4(13) 3_767 . . . ? C82 C86 C87 C82 3(4) 3_767 . . . ? C88 C86 C87 C82 5(7) 3_767 . . . ? C85 C86 C87 C84 8(21) . . . 3_767 ? C83 C86 C87 C84 7(7) 3_767 . . 3_767 ? C82 C86 C87 C84 7(17) 3_767 . . 3_767 ? C88 C86 C87 C84 8(19) 3_767 . . 3_767 ? C85 C86 C87 C82 1(5) . . . 3_767 ? C83 C86 C87 C82 0(16) 3_767 . . 3_767 ? C88 C86 C87 C82 1(4) 3_767 . . 3_767 ? C84 C82 C87 C83 -170(42) 3_767 . . 3_767 ? C82 C82 C87 C83 7(39) 3_767 . . 3_767 ? C83 C82 C87 C83 8(44) . . . 3_767 ? C88 C82 C87 C83 -171(40) . . . 3_767 ? C85 C82 C87 C83 -168(39) 3_767 . . 3_767 ? C86 C82 C87 C83 -60(72) 3_767 . . 3_767 ? C87 C82 C87 C83 7(39) 3_767 . . 3_767 ? C83 C82 C87 C86 -11(37) 3_767 . . . ? C84 C82 C87 C86 179(6) 3_767 . . . ? C82 C82 C87 C86 -4(5) 3_767 . . . ? C83 C82 C87 C86 -3(8) . . . . ? C88 C82 C87 C86 178(5) . . . . ? C85 C82 C87 C86 -179(4) 3_767 . . . ? C86 C82 C87 C86 -72(54) 3_767 . . . ? C87 C82 C87 C86 -4(5) 3_767 . . . ? C83 C82 C87 C84 170(42) 3_767 . . 3_767 ? C82 C82 C87 C84 177(5) 3_767 . . 3_767 ? C83 C82 C87 C84 178(5) . . . 3_767 ? C88 C82 C87 C84 0(5) . . . 3_767 ? C85 C82 C87 C84 2(4) 3_767 . . 3_767 ? C86 C82 C87 C84 110(53) 3_767 . . 3_767 ? C87 C82 C87 C84 177(5) 3_767 . . 3_767 ? C83 C82 C87 C82 -7(40) 3_767 . . 3_767 ? C84 C82 C87 C82 -177(5) 3_767 . . 3_767 ? C83 C82 C87 C82 1(4) . . . 3_767 ? C88 C82 C87 C82 -178(6) . . . 3_767 ? C85 C82 C87 C82 -176(6) 3_767 . . 3_767 ? C86 C82 C87 C82 -68(52) 3_767 . . 3_767 ? C87 C82 C87 C82 0.000(13) 3_767 . . 3_767 ? C83 C82 C88 C85 174(11) 3_767 . . 3_767 ? C84 C82 C88 C85 174(16) 3_767 . . 3_767 ? C82 C82 C88 C85 25(82) 3_767 . . 3_767 ? C83 C82 C88 C85 -3(14) . . . 3_767 ? C87 C82 C88 C85 175(11) . . . 3_767 ? C86 C82 C88 C85 -2(11) 3_767 . . 3_767 ? C87 C82 C88 C85 -3(14) 3_767 . . 3_767 ? C83 C82 C88 C84 -1(8) 3_767 . . 3_767 ? C82 C82 C88 C84 -149(75) 3_767 . . 3_767 ? C83 C82 C88 C84 -178(6) . . . 3_767 ? C87 C82 C88 C84 1(7) . . . 3_767 ? C85 C82 C88 C84 -174(16) 3_767 . . 3_767 ? C86 C82 C88 C84 -176(7) 3_767 . . 3_767 ? C87 C82 C88 C84 -177(6) 3_767 . . 3_767 ? C83 C82 C88 C86 175(5) 3_767 . . 3_767 ? C84 C82 C88 C86 176(7) 3_767 . . 3_767 ? C82 C82 C88 C86 27(76) 3_767 . . 3_767 ? C83 C82 C88 C86 -2(5) . . . 3_767 ? C87 C82 C88 C86 177(4) . . . 3_767 ? C85 C82 C88 C86 2(11) 3_767 . . 3_767 ? C87 C82 C88 C86 -1(4) 3_767 . . 3_767 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.289 _refine_diff_density_min -0.883 _refine_diff_density_rms 0.127 #=====================================================end data_complex5 _database_code_depnum_ccdc_archive 'CCDC 764804' #TrackingRef 'shelxl1-5.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C70 H99 Cl3 N4 O2 Yb2, 2(0.5(C7 H8))' _chemical_formula_sum 'C77 H107 Cl3 N4 O2 Yb2' _chemical_formula_weight 1573.10 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.1708(11) _cell_length_b 21.7153(17) _cell_length_c 22.5149(18) _cell_angle_alpha 90.00 _cell_angle_beta 96.893(2) _cell_angle_gamma 90.00 _cell_volume 7363.7(10) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 26580 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 25.3 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.419 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3216 _exptl_absorpt_coefficient_mu 2.680 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.310 _exptl_absorpt_correction_T_max 0.526 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 71308 _diffrn_reflns_av_R_equivalents 0.0410 _diffrn_reflns_av_sigmaI/netI 0.0340 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 3.04 _diffrn_reflns_theta_max 25.35 _reflns_number_total 13443 _reflns_number_gt 12327 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0203P)^2^+14.4517P] 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 13443 _refine_ls_number_parameters 809 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.0387 _refine_ls_R_factor_gt 0.0332 _refine_ls_wR_factor_ref 0.0683 _refine_ls_wR_factor_gt 0.0663 _refine_ls_goodness_of_fit_ref 1.119 _refine_ls_restrained_S_all 1.126 _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 Yb1 Yb 0.618431(10) 0.314809(7) 0.792645(7) 0.01660(5) Uani 1 1 d . . . Yb2 Yb 0.436060(10) 0.244007(7) 0.865255(7) 0.01681(5) Uani 1 1 d . . . Cl1 Cl 0.47118(6) 0.35912(4) 0.84105(4) 0.0222(2) Uani 1 1 d . . . Cl2 Cl 0.48307(6) 0.23273(5) 0.75808(4) 0.0252(2) Uani 1 1 d . . . Cl3 Cl 0.60887(6) 0.24597(4) 0.89346(4) 0.0243(2) Uani 1 1 d . . . O1 O 0.71856(17) 0.26265(12) 0.76818(12) 0.0238(6) Uani 1 1 d . . . O2 O 0.43401(18) 0.27865(13) 0.96173(11) 0.0258(6) Uani 1 1 d . . . N1 N 0.6013(2) 0.37666(14) 0.70961(13) 0.0200(7) Uani 1 1 d . . . N2 N 0.7023(2) 0.39720(14) 0.83097(14) 0.0196(7) Uani 1 1 d . . . N3 N 0.4175(2) 0.14447(14) 0.89435(15) 0.0242(8) Uani 1 1 d . . . N4 N 0.2837(2) 0.23940(14) 0.84791(14) 0.0187(7) Uani 1 1 d . . . C1 C 0.6493(3) 0.4485(2) 0.63463(19) 0.0376(11) Uani 1 1 d . . . H1A H 0.6861 0.4247 0.6100 0.056 Uiso 1 1 calc R . . H1B H 0.6698 0.4914 0.6370 0.056 Uiso 1 1 calc R . . H1C H 0.5873 0.4472 0.6165 0.056 Uiso 1 1 calc R . . C2 C 0.6565(3) 0.42125(18) 0.69684(17) 0.0234(9) Uani 1 1 d . . . C3 C 0.7242(3) 0.44584(18) 0.73768(17) 0.0236(9) Uani 1 1 d . . . H3 H 0.7632 0.4731 0.7206 0.028 Uiso 1 1 calc R . . C4 C 0.7441(3) 0.43718(18) 0.79888(18) 0.0247(9) Uani 1 1 d . . . C5 C 0.8208(3) 0.4753(2) 0.8282(2) 0.0467(13) Uani 1 1 d . . . H5A H 0.8223 0.4731 0.8718 0.070 Uiso 1 1 calc R . . H5B H 0.8132 0.5183 0.8152 0.070 Uiso 1 1 calc R . . H5C H 0.8767 0.4593 0.8165 0.070 Uiso 1 1 calc R . . C6 C 0.5310(2) 0.35912(18) 0.66368(16) 0.0209(8) Uani 1 1 d . . . C7 C 0.5449(3) 0.3126(2) 0.62272(18) 0.0281(9) Uani 1 1 d . . . C8 C 0.4737(3) 0.2957(2) 0.58092(19) 0.0357(11) Uani 1 1 d . . . H8 H 0.4820 0.2639 0.5531 0.043 Uiso 1 1 calc R . . C9 C 0.3923(3) 0.3233(2) 0.5788(2) 0.0389(11) Uani 1 1 d . . . H9 H 0.3448 0.3107 0.5500 0.047 Uiso 1 1 calc R . . C10 C 0.3799(3) 0.3696(2) 0.61885(19) 0.0326(10) Uani 1 1 d . . . H10 H 0.3235 0.3890 0.6169 0.039 Uiso 1 1 calc R . . C11 C 0.4477(3) 0.38857(18) 0.66200(17) 0.0234(9) Uani 1 1 d . . . C12 C 0.6340(3) 0.2814(2) 0.6213(2) 0.0398(12) Uani 1 1 d . . . H12 H 0.6761 0.2984 0.6549 0.048 Uiso 1 1 calc R . . C13 C 0.6287(4) 0.2121(3) 0.6297(2) 0.0541(15) Uani 1 1 d . . . H13A H 0.6023 0.2032 0.6664 0.081 Uiso 1 1 calc R . . H13B H 0.6885 0.1944 0.6327 0.081 Uiso 1 1 calc R . . H13C H 0.5918 0.1939 0.5954 0.081 Uiso 1 1 calc R . . C14 C 0.6719(4) 0.2955(3) 0.5622(3) 0.0679(18) Uani 1 1 d . . . H14A H 0.6339 0.2767 0.5288 0.102 Uiso 1 1 calc R . . H14B H 0.7320 0.2786 0.5640 0.102 Uiso 1 1 calc R . . H14C H 0.6738 0.3402 0.5564 0.102 Uiso 1 1 calc R . . C15 C 0.4313(3) 0.43988(19) 0.70482(18) 0.0278(9) Uani 1 1 d . . . H15 H 0.4781 0.4371 0.7400 0.033 Uiso 1 1 calc R . . C16 C 0.3413(3) 0.4330(2) 0.7279(2) 0.0404(12) Uani 1 1 d . . . H16A H 0.2939 0.4430 0.6959 0.061 Uiso 1 1 calc R . . H16B H 0.3381 0.4610 0.7617 0.061 Uiso 1 1 calc R . . H16C H 0.3340 0.3904 0.7411 0.061 Uiso 1 1 calc R . . C17 C 0.4374(4) 0.5038(2) 0.6772(2) 0.0516(14) Uani 1 1 d . . . H17A H 0.4972 0.5100 0.6660 0.077 Uiso 1 1 calc R . . H17B H 0.4250 0.5352 0.7063 0.077 Uiso 1 1 calc R . . H17C H 0.3939 0.5071 0.6415 0.077 Uiso 1 1 calc R . . C18 C 0.7153(3) 0.39930(19) 0.89538(17) 0.0255(9) Uani 1 1 d . . . C19 C 0.6632(3) 0.4406(2) 0.92474(18) 0.0305(10) Uani 1 1 d . . . C20 C 0.6674(3) 0.4357(2) 0.9871(2) 0.0404(12) Uani 1 1 d . . . H20 H 0.6329 0.4628 1.0081 0.048 Uiso 1 1 calc R . . C21 C 0.7205(3) 0.3924(2) 1.0184(2) 0.0443(13) Uani 1 1 d . . . H21 H 0.7201 0.3889 1.0604 0.053 Uiso 1 1 calc R . . C22 C 0.7738(3) 0.3543(2) 0.9901(2) 0.0406(12) Uani 1 1 d . . . H22 H 0.8113 0.3256 1.0127 0.049 Uiso 1 1 calc R . . C23 C 0.7733(3) 0.3575(2) 0.92794(18) 0.0307(10) Uani 1 1 d . . . C24 C 0.6087(3) 0.4909(2) 0.8919(2) 0.0399(12) Uani 1 1 d . . . H24 H 0.5989 0.4794 0.8486 0.048 Uiso 1 1 calc R . . C25 C 0.5177(3) 0.5009(2) 0.9131(3) 0.0513(14) Uani 1 1 d . . . H25A H 0.4871 0.4613 0.9146 0.077 Uiso 1 1 calc R . . H25B H 0.4823 0.5285 0.8853 0.077 Uiso 1 1 calc R . . H25C H 0.5253 0.5194 0.9531 0.077 Uiso 1 1 calc R . . C26 C 0.6581(4) 0.5526(3) 0.8972(3) 0.0586(16) Uani 1 1 d . . . H26A H 0.6691 0.5647 0.9394 0.088 Uiso 1 1 calc R . . H26B H 0.6220 0.5842 0.8747 0.088 Uiso 1 1 calc R . . H26C H 0.7149 0.5485 0.8808 0.088 Uiso 1 1 calc R . . C27 C 0.8384(3) 0.3183(2) 0.8978(2) 0.0343(11) Uani 1 1 d . . . H27 H 0.8184 0.3189 0.8539 0.041 Uiso 1 1 calc R . . C28 C 0.8443(3) 0.2508(2) 0.9174(3) 0.0479(13) Uani 1 1 d . . . H28A H 0.8634 0.2485 0.9605 0.072 Uiso 1 1 calc R . . H28B H 0.8874 0.2292 0.8958 0.072 Uiso 1 1 calc R . . H28C H 0.7859 0.2314 0.9086 0.072 Uiso 1 1 calc R . . C29 C 0.9317(4) 0.3463(3) 0.9073(3) 0.0648(17) Uani 1 1 d . . . H29A H 0.9290 0.3895 0.8946 0.097 Uiso 1 1 calc R . . H29B H 0.9708 0.3234 0.8836 0.097 Uiso 1 1 calc R . . H29C H 0.9550 0.3439 0.9497 0.097 Uiso 1 1 calc R . . C30 C 0.3444(3) 0.0569(2) 0.9417(2) 0.0462(13) Uani 1 1 d . . . H30A H 0.3162 0.0277 0.9122 0.069 Uiso 1 1 calc R . . H30B H 0.3113 0.0581 0.9765 0.069 Uiso 1 1 calc R . . H30C H 0.4057 0.0440 0.9544 0.069 Uiso 1 1 calc R . . C31 C 0.3446(3) 0.12078(18) 0.91385(19) 0.0270(9) Uani 1 1 d . . . C32 C 0.2617(3) 0.15035(18) 0.90874(18) 0.0242(9) Uani 1 1 d . . . H32 H 0.2202 0.1333 0.9326 0.029 Uiso 1 1 calc R . . C33 C 0.2311(2) 0.20075(17) 0.87416(17) 0.0194(8) Uani 1 1 d . . . C34 C 0.1306(2) 0.2080(2) 0.86587(19) 0.0280(10) Uani 1 1 d . . . H34A H 0.1150 0.2486 0.8487 0.042 Uiso 1 1 calc R . . H34B H 0.1081 0.2043 0.9047 0.042 Uiso 1 1 calc R . . H34C H 0.1041 0.1759 0.8389 0.042 Uiso 1 1 calc R . . C35 C 0.4903(3) 0.10070(18) 0.8920(2) 0.0290(10) Uani 1 1 d . . . C36 C 0.4901(3) 0.06489(19) 0.8404(2) 0.0329(11) Uani 1 1 d . . . C37 C 0.5544(3) 0.0189(2) 0.8400(3) 0.0449(13) Uani 1 1 d . . . H37 H 0.5547 -0.0068 0.8059 0.054 Uiso 1 1 calc R . . C38 C 0.6170(3) 0.0104(2) 0.8886(3) 0.0526(16) Uani 1 1 d . . . H38 H 0.6585 -0.0223 0.8885 0.063 Uiso 1 1 calc R . . C39 C 0.6204(3) 0.0489(2) 0.9374(3) 0.0468(14) Uani 1 1 d . . . H39 H 0.6668 0.0441 0.9693 0.056 Uiso 1 1 calc R . . C40 C 0.5569(3) 0.0948(2) 0.9408(2) 0.0349(11) Uani 1 1 d . . . C41 C 0.4232(3) 0.0749(2) 0.7848(2) 0.0369(11) Uani 1 1 d . . . H41 H 0.4044 0.1190 0.7855 0.044 Uiso 1 1 calc R . . C42 C 0.3390(3) 0.0363(2) 0.7845(3) 0.0505(14) Uani 1 1 d . . . H42A H 0.3552 -0.0070 0.7916 0.076 Uiso 1 1 calc R . . H42B H 0.3029 0.0402 0.7455 0.076 Uiso 1 1 calc R . . H42C H 0.3049 0.0508 0.8160 0.076 Uiso 1 1 calc R . . C43 C 0.4621(4) 0.0652(3) 0.7263(3) 0.0572(15) Uani 1 1 d . . . H43A H 0.5179 0.0882 0.7273 0.086 Uiso 1 1 calc R . . H43B H 0.4200 0.0799 0.6929 0.086 Uiso 1 1 calc R . . H43C H 0.4736 0.0212 0.7210 0.086 Uiso 1 1 calc R . . C44 C 0.5623(3) 0.1362(2) 0.9956(2) 0.0411(12) Uani 1 1 d . . . H44 H 0.5298 0.1751 0.9834 0.049 Uiso 1 1 calc R . . C45 C 0.6582(3) 0.1536(3) 1.0184(3) 0.0628(18) Uani 1 1 d . . . H45A H 0.6887 0.1179 1.0380 0.094 Uiso 1 1 calc R . . H45B H 0.6583 0.1875 1.0472 0.094 Uiso 1 1 calc R . . H45C H 0.6891 0.1666 0.9847 0.094 Uiso 1 1 calc R . . C46 C 0.5183(4) 0.1080(3) 1.0474(2) 0.0540(14) Uani 1 1 d . . . H46A H 0.4547 0.1024 1.0350 0.081 Uiso 1 1 calc R . . H46B H 0.5268 0.1356 1.0821 0.081 Uiso 1 1 calc R . . H46C H 0.5455 0.0680 1.0583 0.081 Uiso 1 1 calc R . . C47 C 0.2369(2) 0.28322(18) 0.80626(17) 0.0208(8) Uani 1 1 d . . . C48 C 0.2134(2) 0.34079(18) 0.82717(18) 0.0225(9) Uani 1 1 d . . . C49 C 0.1571(3) 0.3775(2) 0.7883(2) 0.0322(10) Uani 1 1 d . . . H49 H 0.1381 0.4162 0.8019 0.039 Uiso 1 1 calc R . . C50 C 0.1287(3) 0.3588(2) 0.7307(2) 0.0347(11) Uani 1 1 d . . . H50 H 0.0885 0.3836 0.7055 0.042 Uiso 1 1 calc R . . C51 C 0.1588(3) 0.3039(2) 0.70988(19) 0.0300(10) Uani 1 1 d . . . H51 H 0.1417 0.2927 0.6694 0.036 Uiso 1 1 calc R . . C52 C 0.2136(2) 0.26448(18) 0.74655(17) 0.0220(9) Uani 1 1 d . . . C53 C 0.2455(3) 0.36401(19) 0.88974(19) 0.0275(9) Uani 1 1 d . . . H53 H 0.2997 0.3397 0.9045 0.033 Uiso 1 1 calc R . . C54 C 0.2725(3) 0.4315(2) 0.8912(2) 0.0363(11) Uani 1 1 d . . . H54A H 0.3151 0.4385 0.8625 0.054 Uiso 1 1 calc R . . H54B H 0.2998 0.4422 0.9315 0.054 Uiso 1 1 calc R . . H54C H 0.2198 0.4571 0.8806 0.054 Uiso 1 1 calc R . . C55 C 0.1777(3) 0.3534(2) 0.9341(2) 0.0431(12) Uani 1 1 d . . . H55A H 0.1233 0.3763 0.9209 0.065 Uiso 1 1 calc R . . H55B H 0.2026 0.3676 0.9739 0.065 Uiso 1 1 calc R . . H55C H 0.1641 0.3093 0.9357 0.065 Uiso 1 1 calc R . . C56 C 0.2440(3) 0.20429(19) 0.72195(18) 0.0262(9) Uani 1 1 d . . . H56 H 0.2924 0.1876 0.7516 0.031 Uiso 1 1 calc R . . C57 C 0.2827(3) 0.2134(2) 0.66287(19) 0.0392(11) Uani 1 1 d . . . H57A H 0.2352 0.2253 0.6316 0.059 Uiso 1 1 calc R . . H57B H 0.3099 0.1749 0.6515 0.059 Uiso 1 1 calc R . . H57C H 0.3278 0.2459 0.6677 0.059 Uiso 1 1 calc R . . C58 C 0.1697(3) 0.1562(2) 0.7140(2) 0.0391(11) Uani 1 1 d . . . H58A H 0.1509 0.1463 0.7530 0.059 Uiso 1 1 calc R . . H58B H 0.1916 0.1188 0.6963 0.059 Uiso 1 1 calc R . . H58C H 0.1192 0.1726 0.6875 0.059 Uiso 1 1 calc R . . C59 C 0.7876(2) 0.22585(18) 0.75947(17) 0.0220(9) Uani 1 1 d . . . C60 C 0.8632(3) 0.25164(19) 0.73867(18) 0.0248(9) Uani 1 1 d . . . C61 C 0.9343(3) 0.2131(2) 0.7313(2) 0.0322(10) Uani 1 1 d . . . H61 H 0.9865 0.2301 0.7185 0.039 Uiso 1 1 calc R . . C62 C 0.9308(3) 0.1506(2) 0.7421(2) 0.0361(11) Uani 1 1 d . . . H62 H 0.9796 0.1248 0.7361 0.043 Uiso 1 1 calc R . . C63 C 0.8553(3) 0.1259(2) 0.7617(2) 0.0329(10) Uani 1 1 d . . . H63 H 0.8527 0.0829 0.7692 0.039 Uiso 1 1 calc R . . C64 C 0.7835(3) 0.16269(19) 0.77070(19) 0.0266(9) Uani 1 1 d . . . C65 C 0.8683(3) 0.3193(2) 0.7249(2) 0.0336(10) Uani 1 1 d . . . H65A H 0.8183 0.3308 0.6953 0.050 Uiso 1 1 calc R . . H65B H 0.9242 0.3280 0.7087 0.050 Uiso 1 1 calc R . . H65C H 0.8659 0.3431 0.7616 0.050 Uiso 1 1 calc R . . C66 C 0.7023(3) 0.1350(2) 0.7927(2) 0.0389(11) Uani 1 1 d . . . H66A H 0.7051 0.0900 0.7900 0.058 Uiso 1 1 calc R . . H66B H 0.6490 0.1499 0.7679 0.058 Uiso 1 1 calc R . . H66C H 0.6999 0.1471 0.8344 0.058 Uiso 1 1 calc R . . C67 C 0.3761(3) 0.2557(2) 1.00434(19) 0.0359(11) Uani 1 1 d . . . H67A H 0.3757 0.2101 1.0046 0.043 Uiso 1 1 calc R . . H67B H 0.3146 0.2705 0.9935 0.043 Uiso 1 1 calc R . . C68 C 0.4127(5) 0.2798(3) 1.0639(2) 0.078(2) Uani 1 1 d . . . H68A H 0.4220 0.2458 1.0933 0.094 Uiso 1 1 calc R . . H68B H 0.3715 0.3101 1.0784 0.094 Uiso 1 1 calc R . . C69 C 0.4996(4) 0.3098(3) 1.0557(2) 0.0528(14) Uani 1 1 d . . . H69A H 0.5102 0.3465 1.0817 0.063 Uiso 1 1 calc R . . H69B H 0.5496 0.2807 1.0647 0.063 Uiso 1 1 calc R . . C70 C 0.4887(3) 0.3278(2) 0.9911(2) 0.0387(11) Uani 1 1 d . . . H70A H 0.4587 0.3682 0.9852 0.046 Uiso 1 1 calc R . . H70B H 0.5470 0.3300 0.9756 0.046 Uiso 1 1 calc R . . C71 C 0.5179(9) 0.5416(6) 0.5203(6) 0.069(4) Uiso 0.50 1 d PD . . C72 C 0.4315(8) 0.5249(7) 0.5182(6) 0.060(3) Uiso 0.50 1 d PD . . C73 C 0.3941(9) 0.4692(7) 0.4934(6) 0.076(4) Uiso 0.50 1 d PD . . C74 C 0.4483(11) 0.4276(9) 0.4685(9) 0.103(5) Uiso 0.50 1 d PD . . C75 C 0.5392(9) 0.4439(6) 0.4705(6) 0.065(3) Uiso 0.50 1 d PD . . C76 C 0.5767(8) 0.5016(6) 0.4949(6) 0.050(3) Uiso 0.50 1 d PD . . C77 C 0.5509(13) 0.6027(7) 0.5515(10) 0.130(8) Uiso 0.50 1 d PD . . C78 C 0.0016(9) 0.4812(7) 1.0178(6) 0.087(4) Uiso 0.50 1 d PD . . C79 C 0.0804(7) 0.5025(6) 0.9908(5) 0.043(3) Uiso 0.50 1 d PD . . C80 C 0.0683(10) 0.5419(7) 0.9473(6) 0.083(4) Uiso 0.50 1 d PD . . C81 C -0.0014(14) 0.5773(15) 0.9237(15) 0.182(15) Uiso 0.50 1 d PD . . C82 C -0.0734(7) 0.5548(5) 0.9520(5) 0.052(3) Uiso 0.50 1 d PD . . C83 C -0.0793(7) 0.5147(5) 0.9926(5) 0.047(3) Uiso 0.50 1 d PD . . C84 C -0.0010(10) 0.4374(8) 1.0650(7) 0.075(5) Uiso 0.50 1 d PD . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Yb1 0.01391(9) 0.01790(9) 0.01870(9) 0.00089(6) 0.00488(6) -0.00151(6) Yb2 0.01413(9) 0.01860(9) 0.01812(9) 0.00216(6) 0.00359(6) -0.00243(6) Cl1 0.0209(5) 0.0183(5) 0.0290(5) 0.0022(4) 0.0099(4) 0.0006(4) Cl2 0.0227(5) 0.0309(5) 0.0229(5) -0.0069(4) 0.0071(4) -0.0094(4) Cl3 0.0154(5) 0.0312(5) 0.0261(5) 0.0092(4) 0.0017(4) -0.0003(4) O1 0.0175(15) 0.0240(15) 0.0310(16) 0.0015(12) 0.0080(12) 0.0025(11) O2 0.0265(16) 0.0341(16) 0.0173(14) -0.0019(12) 0.0046(11) -0.0087(12) N1 0.0185(17) 0.0244(18) 0.0175(17) 0.0008(13) 0.0041(13) 0.0009(14) N2 0.0171(17) 0.0240(18) 0.0180(17) 0.0011(13) 0.0026(13) -0.0014(13) N3 0.0140(17) 0.0180(17) 0.040(2) 0.0073(15) 0.0012(14) 0.0019(13) N4 0.0179(17) 0.0184(17) 0.0203(17) -0.0002(13) 0.0045(13) -0.0037(13) C1 0.032(3) 0.051(3) 0.030(3) 0.014(2) 0.0047(19) -0.010(2) C2 0.020(2) 0.028(2) 0.024(2) 0.0051(17) 0.0072(16) 0.0033(17) C3 0.022(2) 0.025(2) 0.025(2) 0.0023(17) 0.0063(17) -0.0064(17) C4 0.022(2) 0.025(2) 0.028(2) -0.0010(17) 0.0078(17) -0.0059(17) C5 0.047(3) 0.060(3) 0.034(3) -0.005(2) 0.009(2) -0.033(3) C6 0.021(2) 0.029(2) 0.0142(19) 0.0053(16) 0.0046(15) -0.0028(16) C7 0.028(2) 0.040(3) 0.018(2) -0.0008(18) 0.0060(17) -0.0016(19) C8 0.041(3) 0.046(3) 0.020(2) -0.008(2) 0.0007(19) -0.002(2) C9 0.029(3) 0.055(3) 0.030(3) -0.004(2) -0.0092(19) -0.005(2) C10 0.024(2) 0.045(3) 0.028(2) 0.008(2) -0.0001(18) 0.001(2) C11 0.023(2) 0.028(2) 0.019(2) 0.0062(17) 0.0052(16) 0.0000(17) C12 0.032(3) 0.056(3) 0.031(3) -0.011(2) 0.004(2) 0.012(2) C13 0.056(4) 0.062(4) 0.044(3) -0.017(3) 0.002(3) 0.019(3) C14 0.059(4) 0.102(5) 0.049(4) -0.011(3) 0.032(3) 0.015(3) C15 0.026(2) 0.030(2) 0.027(2) 0.0040(18) 0.0033(18) 0.0074(18) C16 0.029(3) 0.057(3) 0.036(3) 0.003(2) 0.009(2) 0.016(2) C17 0.074(4) 0.034(3) 0.049(3) -0.001(2) 0.016(3) 0.002(3) C18 0.024(2) 0.032(2) 0.021(2) -0.0025(18) 0.0023(17) -0.0129(18) C19 0.025(2) 0.042(3) 0.024(2) -0.0041(19) 0.0002(17) -0.0142(19) C20 0.037(3) 0.054(3) 0.032(3) -0.018(2) 0.011(2) -0.017(2) C21 0.055(3) 0.059(3) 0.018(2) -0.001(2) -0.001(2) -0.015(3) C22 0.047(3) 0.047(3) 0.026(2) 0.004(2) -0.004(2) -0.005(2) C23 0.033(3) 0.033(2) 0.025(2) 0.0025(19) -0.0036(18) -0.0106(19) C24 0.034(3) 0.059(3) 0.027(2) -0.011(2) 0.005(2) 0.005(2) C25 0.036(3) 0.045(3) 0.075(4) -0.027(3) 0.015(3) -0.004(2) C26 0.042(3) 0.061(4) 0.076(4) 0.026(3) 0.022(3) 0.001(3) C27 0.035(3) 0.038(3) 0.028(2) 0.005(2) -0.0045(19) 0.000(2) C28 0.028(3) 0.044(3) 0.069(4) 0.013(3) -0.006(2) 0.005(2) C29 0.055(4) 0.054(4) 0.091(5) -0.015(3) 0.031(3) -0.013(3) C30 0.031(3) 0.037(3) 0.071(4) 0.025(3) 0.006(2) -0.005(2) C31 0.023(2) 0.021(2) 0.037(2) 0.0077(18) 0.0028(18) -0.0032(17) C32 0.020(2) 0.026(2) 0.028(2) 0.0072(18) 0.0099(17) -0.0045(17) C33 0.017(2) 0.020(2) 0.022(2) -0.0007(16) 0.0039(15) -0.0033(15) C34 0.016(2) 0.034(2) 0.035(2) 0.0066(19) 0.0102(17) -0.0030(17) C35 0.016(2) 0.018(2) 0.054(3) 0.015(2) 0.0083(19) -0.0009(16) C36 0.023(2) 0.018(2) 0.059(3) 0.006(2) 0.014(2) -0.0050(17) C37 0.035(3) 0.024(2) 0.081(4) 0.011(2) 0.028(3) 0.005(2) C38 0.033(3) 0.040(3) 0.090(5) 0.035(3) 0.029(3) 0.013(2) C39 0.021(2) 0.047(3) 0.073(4) 0.034(3) 0.009(2) 0.004(2) C40 0.023(2) 0.029(2) 0.053(3) 0.022(2) 0.006(2) -0.0017(18) C41 0.032(3) 0.023(2) 0.056(3) -0.009(2) 0.007(2) -0.0031(19) C42 0.035(3) 0.035(3) 0.083(4) -0.019(3) 0.012(3) -0.009(2) C43 0.051(3) 0.060(4) 0.062(4) -0.016(3) 0.011(3) -0.006(3) C44 0.026(2) 0.045(3) 0.050(3) 0.027(2) -0.008(2) -0.002(2) C45 0.033(3) 0.088(5) 0.062(4) 0.036(3) -0.017(3) -0.013(3) C46 0.049(3) 0.056(4) 0.057(4) 0.021(3) 0.008(3) -0.002(3) C47 0.014(2) 0.023(2) 0.026(2) 0.0054(17) 0.0038(16) -0.0029(15) C48 0.015(2) 0.022(2) 0.031(2) -0.0001(17) 0.0038(16) -0.0015(16) C49 0.024(2) 0.026(2) 0.045(3) 0.002(2) 0.0012(19) 0.0023(18) C50 0.029(2) 0.029(2) 0.044(3) 0.010(2) -0.006(2) -0.0008(19) C51 0.025(2) 0.034(3) 0.029(2) 0.0025(19) -0.0055(18) -0.0043(18) C52 0.017(2) 0.024(2) 0.025(2) 0.0052(17) 0.0010(16) -0.0049(16) C53 0.019(2) 0.029(2) 0.035(2) -0.0061(19) 0.0036(17) 0.0028(17) C54 0.036(3) 0.033(3) 0.041(3) -0.012(2) 0.010(2) -0.004(2) C55 0.046(3) 0.045(3) 0.041(3) -0.009(2) 0.016(2) -0.008(2) C56 0.022(2) 0.032(2) 0.024(2) -0.0024(18) -0.0018(17) -0.0004(17) C57 0.039(3) 0.053(3) 0.026(2) -0.004(2) 0.004(2) -0.004(2) C58 0.036(3) 0.032(3) 0.049(3) -0.010(2) 0.006(2) -0.007(2) C59 0.015(2) 0.025(2) 0.025(2) -0.0030(17) 0.0015(16) 0.0034(16) C60 0.019(2) 0.030(2) 0.026(2) 0.0010(18) 0.0024(16) -0.0006(17) C61 0.019(2) 0.042(3) 0.037(3) 0.001(2) 0.0116(18) 0.0052(19) C62 0.025(2) 0.037(3) 0.048(3) -0.003(2) 0.008(2) 0.012(2) C63 0.026(2) 0.025(2) 0.048(3) 0.000(2) 0.004(2) 0.0050(18) C64 0.021(2) 0.027(2) 0.031(2) -0.0022(18) 0.0039(17) -0.0003(17) C65 0.026(2) 0.034(3) 0.043(3) 0.009(2) 0.013(2) 0.0015(19) C66 0.035(3) 0.025(2) 0.060(3) -0.001(2) 0.018(2) -0.004(2) C67 0.035(3) 0.052(3) 0.022(2) 0.005(2) 0.0107(19) -0.008(2) C68 0.120(6) 0.091(5) 0.028(3) -0.013(3) 0.026(3) -0.061(4) C69 0.064(4) 0.062(4) 0.028(3) -0.007(2) -0.011(2) -0.006(3) C70 0.042(3) 0.044(3) 0.031(3) -0.012(2) 0.007(2) -0.018(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 Yb1 O1 2.024(3) . ? Yb1 N1 2.291(3) . ? Yb1 N2 2.303(3) . ? Yb1 Cl3 2.7362(9) . ? Yb1 Cl2 2.7597(9) . ? Yb1 Cl1 2.7727(9) . ? Yb1 C18 3.172(4) . ? Yb1 C6 3.192(4) . ? Yb1 Yb2 3.7117(3) . ? Yb2 N3 2.286(3) . ? Yb2 N4 2.299(3) . ? Yb2 O2 2.303(3) . ? Yb2 Cl2 2.6086(10) . ? Yb2 Cl3 2.6227(10) . ? Yb2 Cl1 2.6266(9) . ? O1 C59 1.350(4) . ? O2 C70 1.461(5) . ? O2 C67 1.464(5) . ? N1 C2 1.334(5) . ? N1 C6 1.445(5) . ? N2 C4 1.337(5) . ? N2 C18 1.441(5) . ? N3 C31 1.340(5) . ? N3 C35 1.463(5) . ? N4 C33 1.343(5) . ? N4 C47 1.459(5) . ? C1 C2 1.513(6) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.400(5) . ? C3 C4 1.387(6) . ? C3 H3 0.9500 . ? C4 C5 1.514(6) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 C7 1.401(6) . ? C6 C11 1.413(5) . ? C7 C8 1.394(6) . ? C7 C12 1.516(6) . ? C8 C9 1.370(6) . ? C8 H8 0.9500 . ? C9 C10 1.378(6) . ? C9 H9 0.9500 . ? C10 C11 1.390(6) . ? C10 H10 0.9500 . ? C11 C15 1.513(6) . ? C12 C13 1.521(7) . ? C12 C14 1.541(7) . ? C12 H12 1.0000 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.526(6) . ? C15 C17 1.529(6) . ? C15 H15 1.0000 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 C23 1.407(6) . ? C18 C19 1.411(6) . ? C19 C20 1.402(6) . ? C19 C24 1.508(7) . ? C20 C21 1.376(7) . ? C20 H20 0.9500 . ? C21 C22 1.366(7) . ? C21 H21 0.9500 . ? C22 C23 1.401(6) . ? C22 H22 0.9500 . ? C23 C27 1.523(6) . ? C24 C25 1.530(6) . ? C24 C26 1.534(7) . ? C24 H24 1.0000 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C29 1.532(7) . ? C27 C28 1.531(6) . ? C27 H27 1.0000 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 C31 1.522(6) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.404(6) . ? C32 C33 1.390(5) . ? C32 H32 0.9500 . ? C33 C34 1.522(5) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C36 1.398(6) . ? C35 C40 1.407(6) . ? C36 C37 1.397(6) . ? C36 C41 1.530(7) . ? C37 C38 1.372(8) . ? C37 H37 0.9500 . ? C38 C39 1.376(8) . ? C38 H38 0.9500 . ? C39 C40 1.395(6) . ? C39 H39 0.9500 . ? C40 C44 1.518(7) . ? C41 C43 1.523(7) . ? C41 C42 1.527(6) . ? C41 H41 1.0000 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C45 1.532(6) . ? C44 C46 1.540(7) . ? C44 H44 1.0000 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 C48 1.397(5) . ? C47 C52 1.409(5) . ? C48 C49 1.398(6) . ? C48 C53 1.520(6) . ? C49 C50 1.378(6) . ? C49 H49 0.9500 . ? C50 C51 1.378(6) . ? C50 H50 0.9500 . ? C51 C52 1.394(6) . ? C51 H51 0.9500 . ? C52 C56 1.513(6) . ? C53 C54 1.520(6) . ? C53 C55 1.533(6) . ? C53 H53 1.0000 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 C57 1.530(6) . ? C56 C58 1.531(6) . ? C56 H56 1.0000 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 C64 1.397(6) . ? C59 C60 1.406(5) . ? C60 C61 1.392(6) . ? C60 C65 1.506(6) . ? C61 C62 1.381(6) . ? C61 H61 0.9500 . ? C62 C63 1.384(6) . ? C62 H62 0.9500 . ? C63 C64 1.385(6) . ? C63 H63 0.9500 . ? C64 C66 1.507(6) . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 C68 1.483(7) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C68 C69 1.502(8) . ? C68 H68A 0.9900 . ? C68 H68B 0.9900 . ? C69 C70 1.494(7) . ? C69 H69A 0.9900 . ? C69 H69B 0.9900 . ? C70 H70A 0.9900 . ? C70 H70B 0.9900 . ? C71 C74 0.860(19) 3_666 ? C71 C75 0.968(15) 3_666 ? C71 C72 1.356(13) . ? C71 C76 1.414(13) . ? C71 C73 1.43(2) 3_666 ? C71 C77 1.555(14) . ? C71 C76 1.715(18) 3_666 ? C71 C72 1.893(18) 3_666 ? C72 C76 0.651(13) 3_666 ? C72 C75 0.834(13) 3_666 ? C72 C73 1.421(14) . ? C72 C71 1.893(18) 3_666 ? C73 C76 0.800(14) 3_666 ? C73 C74 1.385(15) . ? C73 C71 1.43(2) 3_666 ? C74 C77 0.80(2) 3_666 ? C74 C71 0.860(19) 3_666 ? C74 C75 1.419(16) . ? C74 C76 1.81(2) 3_666 ? C75 C72 0.834(13) 3_666 ? C75 C71 0.968(15) 3_666 ? C75 C76 1.456(14) . ? C75 C77 1.725(19) 3_666 ? C76 C72 0.651(13) 3_666 ? C76 C73 0.800(14) 3_666 ? C76 C71 1.715(18) 3_666 ? C76 C74 1.81(2) 3_666 ? C77 C74 0.80(2) 3_666 ? C77 C75 1.725(19) 3_666 ? C78 C78 1.14(2) 3_567 ? C78 C83 1.233(17) 3_567 ? C78 C79 1.286(17) 3_567 ? C78 C84 1.430(13) . ? C78 C82 1.444(16) 3_567 ? C78 C80 1.481(19) 3_567 ? C78 C83 1.480(14) . ? C78 C79 1.479(13) . ? C78 C81 1.83(3) 3_567 ? C79 C83 0.530(14) 3_567 ? C79 C78 1.286(17) 3_567 ? C79 C80 1.298(14) . ? C79 C82 1.804(15) 3_567 ? C80 C84 1.118(19) 3_567 ? C80 C81 1.361(18) . ? C80 C78 1.481(19) 3_567 ? C80 C83 1.821(16) 3_567 ? C81 C84 0.41(3) 3_567 ? C81 C82 1.416(18) . ? C81 C78 1.83(3) 3_567 ? C82 C84 1.246(17) 3_567 ? C82 C83 1.274(12) . ? C82 C78 1.444(16) 3_567 ? C82 C79 1.804(15) 3_567 ? C83 C79 0.530(14) 3_567 ? C83 C78 1.233(17) 3_567 ? C83 C80 1.821(16) 3_567 ? C84 C81 0.41(3) 3_567 ? C84 C80 1.118(19) 3_567 ? C84 C82 1.246(17) 3_567 ? 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 Yb1 N1 96.96(11) . . ? O1 Yb1 N2 97.91(11) . . ? N1 Yb1 N2 81.58(11) . . ? O1 Yb1 Cl3 92.08(8) . . ? N1 Yb1 Cl3 170.08(8) . . ? N2 Yb1 Cl3 101.28(8) . . ? O1 Yb1 Cl2 96.85(8) . . ? N1 Yb1 Cl2 98.11(8) . . ? N2 Yb1 Cl2 165.17(8) . . ? Cl3 Yb1 Cl2 76.67(3) . . ? O1 Yb1 Cl1 165.41(8) . . ? N1 Yb1 Cl1 95.72(8) . . ? N2 Yb1 Cl1 91.05(8) . . ? Cl3 Yb1 Cl1 74.82(3) . . ? Cl2 Yb1 Cl1 74.20(3) . . ? O1 Yb1 C18 103.00(11) . . ? N1 Yb1 C18 104.66(11) . . ? N2 Yb1 C18 24.54(10) . . ? Cl3 Yb1 C18 77.12(8) . . ? Cl2 Yb1 C18 147.49(7) . . ? Cl1 Yb1 C18 80.64(8) . . ? O1 Yb1 C6 99.47(10) . . ? N1 Yb1 C6 24.10(10) . . ? N2 Yb1 C6 104.90(10) . . ? Cl3 Yb1 C6 149.50(7) . . ? Cl2 Yb1 C6 74.00(7) . . ? Cl1 Yb1 C6 89.23(7) . . ? C18 Yb1 C6 126.47(10) . . ? O1 Yb1 Yb2 120.77(7) . . ? N1 Yb1 Yb2 125.79(8) . . ? N2 Yb1 Yb2 124.37(8) . . ? Cl3 Yb1 Yb2 44.91(2) . . ? Cl2 Yb1 Yb2 44.60(2) . . ? Cl1 Yb1 Yb2 44.955(19) . . ? C18 Yb1 Yb2 102.89(7) . . ? C6 Yb1 Yb2 105.98(7) . . ? N3 Yb2 N4 81.46(11) . . ? N3 Yb2 O2 91.29(11) . . ? N4 Yb2 O2 92.71(10) . . ? N3 Yb2 Cl2 103.48(9) . . ? N4 Yb2 Cl2 102.69(8) . . ? O2 Yb2 Cl2 159.97(7) . . ? N3 Yb2 Cl3 95.74(8) . . ? N4 Yb2 Cl3 175.52(8) . . ? O2 Yb2 Cl3 83.83(7) . . ? Cl2 Yb2 Cl3 81.33(3) . . ? N3 Yb2 Cl1 173.96(8) . . ? N4 Yb2 Cl1 103.36(8) . . ? O2 Yb2 Cl1 84.88(7) . . ? Cl2 Yb2 Cl1 79.20(3) . . ? Cl3 Yb2 Cl1 79.22(3) . . ? N3 Yb2 Yb1 129.94(8) . . ? N4 Yb2 Yb1 136.92(8) . . ? O2 Yb2 Yb1 112.05(7) . . ? Cl2 Yb2 Yb1 47.97(2) . . ? Cl3 Yb2 Yb1 47.44(2) . . ? Cl1 Yb2 Yb1 48.23(2) . . ? Yb2 Cl1 Yb1 86.81(3) . . ? Yb2 Cl2 Yb1 87.44(3) . . ? Yb2 Cl3 Yb1 87.65(3) . . ? C59 O1 Yb1 172.5(3) . . ? C70 O2 C67 107.7(3) . . ? C70 O2 Yb2 126.5(2) . . ? C67 O2 Yb2 125.7(2) . . ? C2 N1 C6 117.8(3) . . ? C2 N1 Yb1 126.1(3) . . ? C6 N1 Yb1 115.5(2) . . ? C4 N2 C18 120.5(3) . . ? C4 N2 Yb1 125.4(3) . . ? C18 N2 Yb1 113.9(2) . . ? C31 N3 C35 114.8(3) . . ? C31 N3 Yb2 126.3(3) . . ? C35 N3 Yb2 118.9(2) . . ? C33 N4 C47 114.9(3) . . ? C33 N4 Yb2 126.2(3) . . ? C47 N4 Yb2 118.8(2) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C2 C3 124.4(4) . . ? N1 C2 C1 120.4(4) . . ? C3 C2 C1 115.2(4) . . ? C4 C3 C2 131.0(4) . . ? C4 C3 H3 114.5 . . ? C2 C3 H3 114.5 . . ? N2 C4 C3 124.4(4) . . ? N2 C4 C5 120.6(4) . . ? C3 C4 C5 115.0(4) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C7 C6 C11 120.9(4) . . ? C7 C6 N1 120.3(3) . . ? C11 C6 N1 118.8(3) . . ? C7 C6 Yb1 107.6(3) . . ? C11 C6 Yb1 115.7(2) . . ? N1 C6 Yb1 40.36(16) . . ? C8 C7 C6 118.0(4) . . ? C8 C7 C12 119.2(4) . . ? C6 C7 C12 122.8(4) . . ? C9 C8 C7 122.0(4) . . ? C9 C8 H8 119.0 . . ? C7 C8 H8 119.0 . . ? C8 C9 C10 119.4(4) . . ? C8 C9 H9 120.3 . . ? C10 C9 H9 120.3 . . ? C9 C10 C11 121.7(4) . . ? C9 C10 H10 119.1 . . ? C11 C10 H10 119.1 . . ? C10 C11 C6 118.0(4) . . ? C10 C11 C15 119.9(4) . . ? C6 C11 C15 122.1(4) . . ? C7 C12 C13 112.3(4) . . ? C7 C12 C14 110.8(4) . . ? C13 C12 C14 109.6(4) . . ? C7 C12 H12 108.0 . . ? C13 C12 H12 108.0 . . ? C14 C12 H12 108.0 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C11 C15 C16 111.5(4) . . ? C11 C15 C17 112.7(4) . . ? C16 C15 C17 109.2(4) . . ? C11 C15 H15 107.7 . . ? C16 C15 H15 107.7 . . ? C17 C15 H15 107.7 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C23 C18 C19 121.1(4) . . ? C23 C18 N2 120.4(4) . . ? C19 C18 N2 118.4(4) . . ? C23 C18 Yb1 102.3(3) . . ? C19 C18 Yb1 118.2(3) . . ? N2 C18 Yb1 41.60(16) . . ? C20 C19 C18 117.4(4) . . ? C20 C19 C24 120.1(4) . . ? C18 C19 C24 122.4(4) . . ? C21 C20 C19 121.2(5) . . ? C21 C20 H20 119.4 . . ? C19 C20 H20 119.4 . . ? C22 C21 C20 121.2(4) . . ? C22 C21 H21 119.4 . . ? C20 C21 H21 119.4 . . ? C21 C22 C23 120.2(5) . . ? C21 C22 H22 119.9 . . ? C23 C22 H22 119.9 . . ? C22 C23 C18 118.7(4) . . ? C22 C23 C27 119.4(4) . . ? C18 C23 C27 121.8(4) . . ? C19 C24 C25 114.4(4) . . ? C19 C24 C26 111.1(4) . . ? C25 C24 C26 107.6(4) . . ? C19 C24 H24 107.8 . . ? C25 C24 H24 107.8 . . ? C26 C24 H24 107.8 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C23 C27 C29 110.8(4) . . ? C23 C27 C28 115.2(4) . . ? C29 C27 C28 108.6(4) . . ? C23 C27 H27 107.3 . . ? C29 C27 H27 107.3 . . ? C28 C27 H27 107.3 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C31 C30 H30A 109.5 . . ? C31 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C31 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? N3 C31 C32 124.3(4) . . ? N3 C31 C30 121.8(4) . . ? C32 C31 C30 113.8(4) . . ? C33 C32 C31 129.9(4) . . ? C33 C32 H32 115.1 . . ? C31 C32 H32 115.1 . . ? N4 C33 C32 124.2(3) . . ? N4 C33 C34 121.4(3) . . ? C32 C33 C34 114.4(3) . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C36 C35 C40 122.0(4) . . ? C36 C35 N3 117.7(4) . . ? C40 C35 N3 120.3(4) . . ? C37 C36 C35 118.1(5) . . ? C37 C36 C41 119.5(5) . . ? C35 C36 C41 122.4(4) . . ? C38 C37 C36 120.5(5) . . ? C38 C37 H37 119.7 . . ? C36 C37 H37 119.7 . . ? C37 C38 C39 120.7(5) . . ? C37 C38 H38 119.6 . . ? C39 C38 H38 119.6 . . ? C38 C39 C40 121.3(5) . . ? C38 C39 H39 119.4 . . ? C40 C39 H39 119.4 . . ? C39 C40 C35 117.1(5) . . ? C39 C40 C44 119.8(4) . . ? C35 C40 C44 123.0(4) . . ? C43 C41 C42 109.3(4) . . ? C43 C41 C36 113.5(4) . . ? C42 C41 C36 113.5(4) . . ? C43 C41 H41 106.7 . . ? C42 C41 H41 106.7 . . ? C36 C41 H41 106.7 . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C40 C44 C45 112.1(4) . . ? C40 C44 C46 113.2(4) . . ? C45 C44 C46 108.9(4) . . ? C40 C44 H44 107.5 . . ? C45 C44 H44 107.5 . . ? C46 C44 H44 107.5 . . ? 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 . . ? C44 C46 H46A 109.5 . . ? C44 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C44 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C48 C47 C52 122.4(4) . . ? C48 C47 N4 119.4(3) . . ? C52 C47 N4 118.2(3) . . ? C47 C48 C49 117.5(4) . . ? C47 C48 C53 122.9(3) . . ? C49 C48 C53 119.6(4) . . ? C50 C49 C48 121.3(4) . . ? C50 C49 H49 119.3 . . ? C48 C49 H49 119.3 . . ? C49 C50 C51 119.7(4) . . ? C49 C50 H50 120.1 . . ? C51 C50 H50 120.1 . . ? C50 C51 C52 121.9(4) . . ? C50 C51 H51 119.0 . . ? C52 C51 H51 119.0 . . ? C51 C52 C47 116.8(4) . . ? C51 C52 C56 120.0(4) . . ? C47 C52 C56 123.1(3) . . ? C54 C53 C48 113.3(4) . . ? C54 C53 C55 109.3(4) . . ? C48 C53 C55 112.9(3) . . ? C54 C53 H53 107.0 . . ? C48 C53 H53 107.0 . . ? C55 C53 H53 107.0 . . ? 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 . . ? C53 C55 H55A 109.5 . . ? C53 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C53 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C52 C56 C57 111.8(4) . . ? C52 C56 C58 112.4(3) . . ? C57 C56 C58 109.9(4) . . ? C52 C56 H56 107.5 . . ? C57 C56 H56 107.5 . . ? C58 C56 H56 107.5 . . ? C56 C57 H57A 109.5 . . ? C56 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C56 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C56 C58 H58A 109.5 . . ? C56 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C56 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? O1 C59 C64 120.2(3) . . ? O1 C59 C60 119.4(4) . . ? C64 C59 C60 120.4(4) . . ? C61 C60 C59 118.4(4) . . ? C61 C60 C65 120.1(4) . . ? C59 C60 C65 121.5(4) . . ? C62 C61 C60 121.6(4) . . ? C62 C61 H61 119.2 . . ? C60 C61 H61 119.2 . . ? C61 C62 C63 119.2(4) . . ? C61 C62 H62 120.4 . . ? C63 C62 H62 120.4 . . ? C62 C63 C64 121.3(4) . . ? C62 C63 H63 119.4 . . ? C64 C63 H63 119.4 . . ? C63 C64 C59 119.1(4) . . ? C63 C64 C66 120.4(4) . . ? C59 C64 C66 120.4(4) . . ? C60 C65 H65A 109.5 . . ? C60 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C60 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C64 C66 H66A 109.5 . . ? C64 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C64 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? O2 C67 C68 106.5(4) . . ? O2 C67 H67A 110.4 . . ? C68 C67 H67A 110.4 . . ? O2 C67 H67B 110.4 . . ? C68 C67 H67B 110.4 . . ? H67A C67 H67B 108.6 . . ? C67 C68 C69 106.3(4) . . ? C67 C68 H68A 110.5 . . ? C69 C68 H68A 110.5 . . ? C67 C68 H68B 110.5 . . ? C69 C68 H68B 110.5 . . ? H68A C68 H68B 108.7 . . ? C70 C69 C68 103.7(4) . . ? C70 C69 H69A 111.0 . . ? C68 C69 H69A 111.0 . . ? C70 C69 H69B 111.0 . . ? C68 C69 H69B 111.0 . . ? H69A C69 H69B 109.0 . . ? O2 C70 C69 103.9(4) . . ? O2 C70 H70A 111.0 . . ? C69 C70 H70A 111.0 . . ? O2 C70 H70B 111.0 . . ? C69 C70 H70B 111.0 . . ? H70A C70 H70B 109.0 . . ? C74 C71 C75 101.6(17) 3_666 3_666 ? C74 C71 C72 139.2(18) 3_666 . ? C75 C71 C72 37.6(9) 3_666 . ? C74 C71 C76 102.4(16) 3_666 . ? C75 C71 C76 155.7(14) 3_666 . ? C72 C71 C76 118.4(11) . . ? C74 C71 C73 69.6(14) 3_666 3_666 ? C75 C71 C73 170.5(15) 3_666 3_666 ? C72 C71 C73 151.1(12) . 3_666 ? C76 C71 C73 32.7(6) . 3_666 ? C74 C71 C77 19.6(15) 3_666 . ? C75 C71 C77 82.7(12) 3_666 . ? C72 C71 C77 120.1(12) . . ? C76 C71 C77 121.5(12) . . ? C73 C71 C77 88.8(11) 3_666 . ? C74 C71 C76 159.6(18) 3_666 3_666 ? C75 C71 C76 58.0(10) 3_666 3_666 ? C72 C71 C76 20.5(7) . 3_666 ? C76 C71 C76 97.9(9) . 3_666 ? C73 C71 C76 130.6(11) 3_666 3_666 ? C77 C71 C76 140.6(11) . 3_666 ? C74 C71 C72 117.8(17) 3_666 3_666 ? C75 C71 C72 140.2(14) 3_666 3_666 ? C72 C71 C72 102.9(10) . 3_666 ? C76 C71 C72 15.5(6) . 3_666 ? C73 C71 C72 48.2(7) 3_666 3_666 ? C77 C71 C72 137.0(12) . 3_666 ? C76 C71 C72 82.4(7) 3_666 3_666 ? C76 C72 C75 157(3) 3_666 3_666 ? C76 C72 C71 113(2) 3_666 . ? C75 C72 C71 45.1(12) 3_666 . ? C76 C72 C73 12.9(15) 3_666 . ? C75 C72 C73 170.1(19) 3_666 . ? C71 C72 C73 125.5(13) . . ? C76 C72 C71 35.5(15) 3_666 3_666 ? C75 C72 C71 122.0(16) 3_666 3_666 ? C71 C72 C71 77.1(10) . 3_666 ? C73 C72 C71 48.4(8) . 3_666 ? C76 C73 C74 108.5(19) 3_666 . ? C76 C73 C72 10.5(12) 3_666 . ? C74 C73 C72 119.0(15) . . ? C76 C73 C71 72.9(15) 3_666 3_666 ? C74 C73 C71 35.6(9) . 3_666 ? C72 C73 C71 83.4(11) . 3_666 ? C77 C74 C71 139(3) 3_666 3_666 ? C77 C74 C73 145(3) 3_666 . ? C71 C74 C73 74.7(18) 3_666 . ? C77 C74 C75 98(2) 3_666 . ? C71 C74 C75 42.0(12) 3_666 . ? C73 C74 C75 116.6(17) . . ? C77 C74 C76 168(3) 3_666 3_666 ? C71 C74 C76 49.9(13) 3_666 3_666 ? C73 C74 C76 24.8(8) . 3_666 ? C75 C74 C76 91.8(12) . 3_666 ? C72 C75 C71 97.3(17) 3_666 3_666 ? C72 C75 C74 133.8(19) 3_666 . ? C71 C75 C74 36.4(10) 3_666 . ? C72 C75 C76 9.9(13) 3_666 . ? C71 C75 C76 87.6(13) 3_666 . ? C74 C75 C76 124.0(14) . . ? C72 C75 C77 160.0(19) 3_666 3_666 ? C71 C75 C77 63.4(11) 3_666 3_666 ? C74 C75 C77 27.3(9) . 3_666 ? C76 C75 C77 150.8(12) . 3_666 ? C72 C76 C73 157(3) 3_666 3_666 ? C72 C76 C71 129(2) 3_666 . ? C73 C76 C71 74.4(15) 3_666 . ? C72 C76 C75 12.8(16) 3_666 . ? C73 C76 C75 169.2(18) 3_666 . ? C71 C76 C75 116.4(10) . . ? C72 C76 C71 46.9(16) 3_666 3_666 ? C73 C76 C71 156.4(18) 3_666 3_666 ? C71 C76 C71 82.1(9) . 3_666 ? C75 C76 C71 34.3(6) . 3_666 ? C72 C76 C74 157(2) 3_666 3_666 ? C73 C76 C74 46.6(13) 3_666 3_666 ? C71 C76 C74 27.7(7) . 3_666 ? C75 C76 C74 144.1(10) . 3_666 ? C71 C76 C74 109.8(10) 3_666 3_666 ? C74 C77 C71 21.2(15) 3_666 . ? C74 C77 C75 54.5(15) 3_666 3_666 ? C71 C77 C75 33.8(6) . 3_666 ? C78 C78 C83 77.0(13) 3_567 3_567 ? C78 C78 C79 74.9(13) 3_567 3_567 ? C83 C78 C79 151.9(14) 3_567 3_567 ? C78 C78 C84 174(2) 3_567 . ? C83 C78 C84 107.6(12) 3_567 . ? C79 C78 C84 100.5(12) 3_567 . ? C78 C78 C82 133.2(17) 3_567 3_567 ? C83 C78 C82 56.2(9) 3_567 3_567 ? C79 C78 C82 151.9(13) 3_567 3_567 ? C84 C78 C82 51.4(8) . 3_567 ? C78 C78 C80 130.0(17) 3_567 3_567 ? C83 C78 C80 152.5(13) 3_567 3_567 ? C79 C78 C80 55.4(8) 3_567 3_567 ? C84 C78 C80 45.1(8) . 3_567 ? C82 C78 C80 96.5(10) 3_567 3_567 ? C78 C78 C83 54.3(11) 3_567 . ? C83 C78 C83 131.3(10) 3_567 . ? C79 C78 C83 20.6(6) 3_567 . ? C84 C78 C83 121.0(12) . . ? C82 C78 C83 172.4(11) 3_567 . ? C80 C78 C83 75.9(9) 3_567 . ? C78 C78 C79 57.0(11) 3_567 . ? C83 C78 C79 20.0(7) 3_567 . ? C79 C78 C79 131.9(10) 3_567 . ? C84 C78 C79 127.5(11) . . ? C82 C78 C79 76.2(9) 3_567 . ? C80 C78 C79 171.7(12) 3_567 . ? C83 C78 C79 111.3(9) . . ? C78 C78 C81 177(2) 3_567 3_567 ? C83 C78 C81 105.7(12) 3_567 3_567 ? C79 C78 C81 102.3(11) 3_567 3_567 ? C84 C78 C81 2.7(15) . 3_567 ? C82 C78 C81 49.5(7) 3_567 3_567 ? C80 C78 C81 47.1(7) 3_567 3_567 ? C83 C78 C81 122.9(11) . 3_567 ? C79 C78 C81 125.8(11) . 3_567 ? C83 C79 C78 101(2) 3_567 3_567 ? C83 C79 C80 170(3) 3_567 . ? C78 C79 C80 70.0(11) 3_567 . ? C83 C79 C78 52.8(18) 3_567 . ? C78 C79 C78 48.1(10) 3_567 . ? C80 C79 C78 117.9(12) . . ? C83 C79 C82 2.0(19) 3_567 3_567 ? C78 C79 C82 99.1(10) 3_567 3_567 ? C80 C79 C82 168.4(11) . 3_567 ? C78 C79 C82 51.0(7) . 3_567 ? C84 C80 C79 119.6(15) 3_567 . ? C84 C80 C81 15.2(13) 3_567 . ? C79 C80 C81 134.4(17) . . ? C84 C80 C78 65.0(10) 3_567 3_567 ? C79 C80 C78 54.6(9) . 3_567 ? C81 C80 C78 80.0(14) . 3_567 ? C84 C80 C83 117.0(13) 3_567 3_567 ? C79 C80 C83 3.0(7) . 3_567 ? C81 C80 C83 131.9(15) . 3_567 ? C78 C80 C83 52.0(7) 3_567 3_567 ? C84 C81 C80 46(3) 3_567 . ? C84 C81 C82 58(4) 3_567 . ? C80 C81 C82 103.6(18) . . ? C84 C81 C78 10(5) 3_567 3_567 ? C80 C81 C78 52.9(11) . 3_567 ? C82 C81 C78 50.9(10) . 3_567 ? C84 C82 C83 117.2(12) 3_567 . ? C84 C82 C78 63.7(8) 3_567 3_567 ? C83 C82 C78 53.5(8) . 3_567 ? C84 C82 C81 16.0(12) 3_567 . ? C83 C82 C81 133.1(14) . . ? C78 C82 C81 79.6(13) 3_567 . ? C84 C82 C79 116.4(10) 3_567 3_567 ? C83 C82 C79 0.8(8) . 3_567 ? C78 C82 C79 52.8(6) 3_567 3_567 ? C81 C82 C79 132.3(13) . 3_567 ? C79 C83 C78 107(2) 3_567 3_567 ? C79 C83 C82 177(3) 3_567 . ? C78 C83 C82 70.3(10) 3_567 . ? C79 C83 C78 58.5(18) 3_567 . ? C78 C83 C78 48.7(10) 3_567 . ? C82 C83 C78 119.0(11) . . ? C79 C83 C80 7.4(18) 3_567 3_567 ? C78 C83 C80 100.7(10) 3_567 3_567 ? C82 C83 C80 170.7(11) . 3_567 ? C78 C83 C80 52.1(7) . 3_567 ? C81 C84 C80 119(4) 3_567 3_567 ? C81 C84 C82 106(4) 3_567 3_567 ? C80 C84 C82 134.7(15) 3_567 3_567 ? C81 C84 C78 168(7) 3_567 . ? C80 C84 C78 69.9(12) 3_567 . ? C82 C84 C78 64.9(9) 3_567 . ? 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 Yb1 Yb2 N3 3.77(14) . . . . ? N1 Yb1 Yb2 N3 130.86(15) . . . . ? N2 Yb1 Yb2 N3 -123.20(14) . . . . ? Cl3 Yb1 Yb2 N3 -53.72(12) . . . . ? Cl2 Yb1 Yb2 N3 69.79(12) . . . . ? Cl1 Yb1 Yb2 N3 -172.38(11) . . . . ? C18 Yb1 Yb2 N3 -110.12(14) . . . . ? C6 Yb1 Yb2 N3 115.47(13) . . . . ? O1 Yb1 Yb2 N4 -123.96(14) . . . . ? N1 Yb1 Yb2 N4 3.14(15) . . . . ? N2 Yb1 Yb2 N4 109.08(14) . . . . ? Cl3 Yb1 Yb2 N4 178.56(11) . . . . ? Cl2 Yb1 Yb2 N4 -57.93(12) . . . . ? Cl1 Yb1 Yb2 N4 59.90(11) . . . . ? C18 Yb1 Yb2 N4 122.16(14) . . . . ? C6 Yb1 Yb2 N4 -12.25(13) . . . . ? O1 Yb1 Yb2 O2 115.53(12) . . . . ? N1 Yb1 Yb2 O2 -117.37(12) . . . . ? N2 Yb1 Yb2 O2 -11.44(12) . . . . ? Cl3 Yb1 Yb2 O2 58.04(8) . . . . ? Cl2 Yb1 Yb2 O2 -178.44(8) . . . . ? Cl1 Yb1 Yb2 O2 -60.62(8) . . . . ? C18 Yb1 Yb2 O2 1.65(11) . . . . ? C6 Yb1 Yb2 O2 -132.77(11) . . . . ? O1 Yb1 Yb2 Cl2 -66.02(10) . . . . ? N1 Yb1 Yb2 Cl2 61.07(10) . . . . ? N2 Yb1 Yb2 Cl2 167.01(10) . . . . ? Cl3 Yb1 Yb2 Cl2 -123.51(4) . . . . ? Cl1 Yb1 Yb2 Cl2 117.83(4) . . . . ? C18 Yb1 Yb2 Cl2 -179.91(9) . . . . ? C6 Yb1 Yb2 Cl2 45.68(8) . . . . ? O1 Yb1 Yb2 Cl3 57.49(9) . . . . ? N1 Yb1 Yb2 Cl3 -175.42(10) . . . . ? N2 Yb1 Yb2 Cl3 -69.48(10) . . . . ? Cl2 Yb1 Yb2 Cl3 123.51(4) . . . . ? Cl1 Yb1 Yb2 Cl3 -118.66(4) . . . . ? C18 Yb1 Yb2 Cl3 -56.40(9) . . . . ? C6 Yb1 Yb2 Cl3 169.19(8) . . . . ? O1 Yb1 Yb2 Cl1 176.15(9) . . . . ? N1 Yb1 Yb2 Cl1 -56.76(10) . . . . ? N2 Yb1 Yb2 Cl1 49.18(10) . . . . ? Cl3 Yb1 Yb2 Cl1 118.66(4) . . . . ? Cl2 Yb1 Yb2 Cl1 -117.83(4) . . . . ? C18 Yb1 Yb2 Cl1 62.26(8) . . . . ? C6 Yb1 Yb2 Cl1 -72.15(8) . . . . ? N3 Yb2 Cl1 Yb1 74.9(8) . . . . ? N4 Yb2 Cl1 Yb1 -142.60(8) . . . . ? O2 Yb2 Cl1 Yb1 125.82(7) . . . . ? Cl2 Yb2 Cl1 Yb1 -41.97(3) . . . . ? Cl3 Yb2 Cl1 Yb1 41.14(3) . . . . ? O1 Yb1 Cl1 Yb2 -13.3(3) . . . . ? N1 Yb1 Cl1 Yb2 137.02(8) . . . . ? N2 Yb1 Cl1 Yb2 -141.34(8) . . . . ? Cl3 Yb1 Cl1 Yb2 -39.93(3) . . . . ? Cl2 Yb1 Cl1 Yb2 40.19(3) . . . . ? C18 Yb1 Cl1 Yb2 -119.02(8) . . . . ? C6 Yb1 Cl1 Yb2 113.77(7) . . . . ? N3 Yb2 Cl2 Yb1 -132.28(8) . . . . ? N4 Yb2 Cl2 Yb1 143.61(8) . . . . ? O2 Yb2 Cl2 Yb1 4.2(2) . . . . ? Cl3 Yb2 Cl2 Yb1 -38.41(3) . . . . ? Cl1 Yb2 Cl2 Yb1 42.18(3) . . . . ? O1 Yb1 Cl2 Yb2 127.75(8) . . . . ? N1 Yb1 Cl2 Yb2 -134.18(8) . . . . ? N2 Yb1 Cl2 Yb2 -46.5(3) . . . . ? Cl3 Yb1 Cl2 Yb2 37.23(3) . . . . ? Cl1 Yb1 Cl2 Yb2 -40.49(3) . . . . ? C18 Yb1 Cl2 Yb2 0.17(16) . . . . ? C6 Yb1 Cl2 Yb2 -134.32(8) . . . . ? N3 Yb2 Cl3 Yb1 141.60(9) . . . . ? N4 Yb2 Cl3 Yb1 -167.3(10) . . . . ? O2 Yb2 Cl3 Yb1 -127.72(7) . . . . ? Cl2 Yb2 Cl3 Yb1 38.79(3) . . . . ? Cl1 Yb2 Cl3 Yb1 -41.78(3) . . . . ? O1 Yb1 Cl3 Yb2 -133.53(8) . . . . ? N1 Yb1 Cl3 Yb2 22.1(5) . . . . ? N2 Yb1 Cl3 Yb2 127.98(8) . . . . ? Cl2 Yb1 Cl3 Yb2 -36.99(3) . . . . ? Cl1 Yb1 Cl3 Yb2 39.97(3) . . . . ? C18 Yb1 Cl3 Yb2 123.61(8) . . . . ? C6 Yb1 Cl3 Yb2 -20.81(15) . . . . ? N1 Yb1 O1 C59 160.9(19) . . . . ? N2 Yb1 O1 C59 78.5(19) . . . . ? Cl3 Yb1 O1 C59 -23.2(19) . . . . ? Cl2 Yb1 O1 C59 -100.0(19) . . . . ? Cl1 Yb1 O1 C59 -49(2) . . . . ? C18 Yb1 O1 C59 54.1(19) . . . . ? C6 Yb1 O1 C59 -174.8(19) . . . . ? Yb2 Yb1 O1 C59 -60(2) . . . . ? N3 Yb2 O2 C70 141.6(3) . . . . ? N4 Yb2 O2 C70 -136.9(3) . . . . ? Cl2 Yb2 O2 C70 3.7(5) . . . . ? Cl3 Yb2 O2 C70 46.0(3) . . . . ? Cl1 Yb2 O2 C70 -33.7(3) . . . . ? Yb1 Yb2 O2 C70 7.1(3) . . . . ? N3 Yb2 O2 C67 -39.4(3) . . . . ? N4 Yb2 O2 C67 42.1(3) . . . . ? Cl2 Yb2 O2 C67 -177.3(3) . . . . ? Cl3 Yb2 O2 C67 -135.0(3) . . . . ? Cl1 Yb2 O2 C67 145.3(3) . . . . ? Yb1 Yb2 O2 C67 -174.0(3) . . . . ? O1 Yb1 N1 C2 -73.0(3) . . . . ? N2 Yb1 N1 C2 24.0(3) . . . . ? Cl3 Yb1 N1 C2 131.6(4) . . . . ? Cl2 Yb1 N1 C2 -170.9(3) . . . . ? Cl1 Yb1 N1 C2 114.3(3) . . . . ? C18 Yb1 N1 C2 32.5(3) . . . . ? C6 Yb1 N1 C2 -170.6(5) . . . . ? Yb2 Yb1 N1 C2 150.7(3) . . . . ? O1 Yb1 N1 C6 97.7(3) . . . . ? N2 Yb1 N1 C6 -165.3(3) . . . . ? Cl3 Yb1 N1 C6 -57.8(6) . . . . ? Cl2 Yb1 N1 C6 -0.3(2) . . . . ? Cl1 Yb1 N1 C6 -75.1(2) . . . . ? C18 Yb1 N1 C6 -156.9(2) . . . . ? Yb2 Yb1 N1 C6 -38.7(3) . . . . ? O1 Yb1 N2 C4 69.5(3) . . . . ? N1 Yb1 N2 C4 -26.4(3) . . . . ? Cl3 Yb1 N2 C4 163.2(3) . . . . ? Cl2 Yb1 N2 C4 -116.3(4) . . . . ? Cl1 Yb1 N2 C4 -122.0(3) . . . . ? C18 Yb1 N2 C4 173.5(5) . . . . ? C6 Yb1 N2 C4 -32.6(3) . . . . ? Yb2 Yb1 N2 C4 -154.4(3) . . . . ? O1 Yb1 N2 C18 -104.0(3) . . . . ? N1 Yb1 N2 C18 160.0(3) . . . . ? Cl3 Yb1 N2 C18 -10.3(3) . . . . ? Cl2 Yb1 N2 C18 70.2(4) . . . . ? Cl1 Yb1 N2 C18 64.4(3) . . . . ? C6 Yb1 N2 C18 153.9(2) . . . . ? Yb2 Yb1 N2 C18 32.1(3) . . . . ? N4 Yb2 N3 C31 -24.6(3) . . . . ? O2 Yb2 N3 C31 68.0(3) . . . . ? Cl2 Yb2 N3 C31 -125.7(3) . . . . ? Cl3 Yb2 N3 C31 151.9(3) . . . . ? Cl1 Yb2 N3 C31 118.6(7) . . . . ? Yb1 Yb2 N3 C31 -171.4(3) . . . . ? N4 Yb2 N3 C35 155.2(3) . . . . ? O2 Yb2 N3 C35 -112.3(3) . . . . ? Cl2 Yb2 N3 C35 54.1(3) . . . . ? Cl3 Yb2 N3 C35 -28.3(3) . . . . ? Cl1 Yb2 N3 C35 -61.7(10) . . . . ? Yb1 Yb2 N3 C35 8.3(3) . . . . ? N3 Yb2 N4 C33 23.9(3) . . . . ? O2 Yb2 N4 C33 -67.0(3) . . . . ? Cl2 Yb2 N4 C33 125.9(3) . . . . ? Cl3 Yb2 N4 C33 -27.7(12) . . . . ? Cl1 Yb2 N4 C33 -152.4(3) . . . . ? Yb1 Yb2 N4 C33 166.1(2) . . . . ? N3 Yb2 N4 C47 -158.4(3) . . . . ? O2 Yb2 N4 C47 110.7(3) . . . . ? Cl2 Yb2 N4 C47 -56.4(3) . . . . ? Cl3 Yb2 N4 C47 150.1(9) . . . . ? Cl1 Yb2 N4 C47 25.4(3) . . . . ? Yb1 Yb2 N4 C47 -16.2(3) . . . . ? C6 N1 C2 C3 175.9(4) . . . . ? Yb1 N1 C2 C3 -13.7(5) . . . . ? C6 N1 C2 C1 -4.7(5) . . . . ? Yb1 N1 C2 C1 165.8(3) . . . . ? N1 C2 C3 C4 -8.5(7) . . . . ? C1 C2 C3 C4 172.1(4) . . . . ? C18 N2 C4 C3 -168.2(4) . . . . ? Yb1 N2 C4 C3 18.7(6) . . . . ? C18 N2 C4 C5 14.2(6) . . . . ? Yb1 N2 C4 C5 -159.0(3) . . . . ? C2 C3 C4 N2 5.5(7) . . . . ? C2 C3 C4 C5 -176.7(4) . . . . ? C2 N1 C6 C7 89.9(5) . . . . ? Yb1 N1 C6 C7 -81.6(4) . . . . ? C2 N1 C6 C11 -91.8(4) . . . . ? Yb1 N1 C6 C11 96.7(3) . . . . ? C2 N1 C6 Yb1 171.5(4) . . . . ? O1 Yb1 C6 C7 30.5(3) . . . . ? N1 Yb1 C6 C7 116.4(4) . . . . ? N2 Yb1 C6 C7 131.4(3) . . . . ? Cl3 Yb1 C6 C7 -80.3(3) . . . . ? Cl2 Yb1 C6 C7 -63.9(2) . . . . ? Cl1 Yb1 C6 C7 -137.7(3) . . . . ? C18 Yb1 C6 C7 144.5(2) . . . . ? Yb2 Yb1 C6 C7 -95.4(3) . . . . ? O1 Yb1 C6 C11 169.1(3) . . . . ? N1 Yb1 C6 C11 -105.0(4) . . . . ? N2 Yb1 C6 C11 -90.0(3) . . . . ? Cl3 Yb1 C6 C11 58.3(3) . . . . ? Cl2 Yb1 C6 C11 74.7(3) . . . . ? Cl1 Yb1 C6 C11 0.9(3) . . . . ? C18 Yb1 C6 C11 -76.8(3) . . . . ? Yb2 Yb1 C6 C11 43.2(3) . . . . ? O1 Yb1 C6 N1 -85.9(3) . . . . ? N2 Yb1 C6 N1 15.0(3) . . . . ? Cl3 Yb1 C6 N1 163.3(2) . . . . ? Cl2 Yb1 C6 N1 179.7(3) . . . . ? Cl1 Yb1 C6 N1 105.9(2) . . . . ? C18 Yb1 C6 N1 28.2(3) . . . . ? Yb2 Yb1 C6 N1 148.2(2) . . . . ? C11 C6 C7 C8 -1.0(6) . . . . ? N1 C6 C7 C8 177.3(4) . . . . ? Yb1 C6 C7 C8 135.1(3) . . . . ? C11 C6 C7 C12 177.6(4) . . . . ? N1 C6 C7 C12 -4.1(6) . . . . ? Yb1 C6 C7 C12 -46.3(5) . . . . ? C6 C7 C8 C9 0.5(7) . . . . ? C12 C7 C8 C9 -178.1(4) . . . . ? C7 C8 C9 C10 0.4(7) . . . . ? C8 C9 C10 C11 -0.8(7) . . . . ? C9 C10 C11 C6 0.3(6) . . . . ? C9 C10 C11 C15 179.6(4) . . . . ? C7 C6 C11 C10 0.5(6) . . . . ? N1 C6 C11 C10 -177.8(3) . . . . ? Yb1 C6 C11 C10 -132.2(3) . . . . ? C7 C6 C11 C15 -178.7(4) . . . . ? N1 C6 C11 C15 3.0(5) . . . . ? Yb1 C6 C11 C15 48.5(4) . . . . ? C8 C7 C12 C13 -59.5(5) . . . . ? C6 C7 C12 C13 122.0(5) . . . . ? C8 C7 C12 C14 63.5(6) . . . . ? C6 C7 C12 C14 -115.1(5) . . . . ? C10 C11 C15 C16 42.8(5) . . . . ? C6 C11 C15 C16 -138.0(4) . . . . ? C10 C11 C15 C17 -80.5(5) . . . . ? C6 C11 C15 C17 98.7(5) . . . . ? C4 N2 C18 C23 -100.6(5) . . . . ? Yb1 N2 C18 C23 73.3(4) . . . . ? C4 N2 C18 C19 84.5(5) . . . . ? Yb1 N2 C18 C19 -101.6(4) . . . . ? C4 N2 C18 Yb1 -173.9(5) . . . . ? O1 Yb1 C18 C23 -41.8(3) . . . . ? N1 Yb1 C18 C23 -142.7(3) . . . . ? N2 Yb1 C18 C23 -122.3(4) . . . . ? Cl3 Yb1 C18 C23 47.4(2) . . . . ? Cl2 Yb1 C18 C23 84.4(3) . . . . ? Cl1 Yb1 C18 C23 123.8(3) . . . . ? C6 Yb1 C18 C23 -154.2(2) . . . . ? Yb2 Yb1 C18 C23 84.5(3) . . . . ? O1 Yb1 C18 C19 -177.5(3) . . . . ? N1 Yb1 C18 C19 81.6(3) . . . . ? N2 Yb1 C18 C19 102.0(4) . . . . ? Cl3 Yb1 C18 C19 -88.4(3) . . . . ? Cl2 Yb1 C18 C19 -51.4(4) . . . . ? Cl1 Yb1 C18 C19 -11.9(3) . . . . ? C6 Yb1 C18 C19 70.1(3) . . . . ? Yb2 Yb1 C18 C19 -51.3(3) . . . . ? O1 Yb1 C18 N2 80.5(3) . . . . ? N1 Yb1 C18 N2 -20.4(3) . . . . ? Cl3 Yb1 C18 N2 169.6(3) . . . . ? Cl2 Yb1 C18 N2 -153.4(2) . . . . ? Cl1 Yb1 C18 N2 -113.9(3) . . . . ? C6 Yb1 C18 N2 -31.9(3) . . . . ? Yb2 Yb1 C18 N2 -153.3(2) . . . . ? C23 C18 C19 C20 -3.9(6) . . . . ? N2 C18 C19 C20 170.9(4) . . . . ? Yb1 C18 C19 C20 123.4(3) . . . . ? C23 C18 C19 C24 172.6(4) . . . . ? N2 C18 C19 C24 -12.6(6) . . . . ? Yb1 C18 C19 C24 -60.1(5) . . . . ? C18 C19 C20 C21 0.2(6) . . . . ? C24 C19 C20 C21 -176.4(4) . . . . ? C19 C20 C21 C22 2.7(7) . . . . ? C20 C21 C22 C23 -1.9(7) . . . . ? C21 C22 C23 C18 -1.7(7) . . . . ? C21 C22 C23 C27 175.2(4) . . . . ? C19 C18 C23 C22 4.6(6) . . . . ? N2 C18 C23 C22 -170.0(4) . . . . ? Yb1 C18 C23 C22 -129.5(4) . . . . ? C19 C18 C23 C27 -172.2(4) . . . . ? N2 C18 C23 C27 13.1(6) . . . . ? Yb1 C18 C23 C27 53.7(4) . . . . ? C20 C19 C24 C25 -43.1(6) . . . . ? C18 C19 C24 C25 140.5(4) . . . . ? C20 C19 C24 C26 78.9(5) . . . . ? C18 C19 C24 C26 -97.5(5) . . . . ? C22 C23 C27 C29 -76.7(5) . . . . ? C18 C23 C27 C29 100.1(5) . . . . ? C22 C23 C27 C28 47.0(6) . . . . ? C18 C23 C27 C28 -136.2(4) . . . . ? C35 N3 C31 C32 -166.9(4) . . . . ? Yb2 N3 C31 C32 12.9(6) . . . . ? C35 N3 C31 C30 10.5(6) . . . . ? Yb2 N3 C31 C30 -169.7(3) . . . . ? N3 C31 C32 C33 14.4(7) . . . . ? C30 C31 C32 C33 -163.2(4) . . . . ? C47 N4 C33 C32 170.8(4) . . . . ? Yb2 N4 C33 C32 -11.3(5) . . . . ? C47 N4 C33 C34 -6.8(5) . . . . ? Yb2 N4 C33 C34 171.0(3) . . . . ? C31 C32 C33 N4 -15.2(7) . . . . ? C31 C32 C33 C34 162.6(4) . . . . ? C31 N3 C35 C36 86.0(5) . . . . ? Yb2 N3 C35 C36 -93.7(4) . . . . ? C31 N3 C35 C40 -93.0(5) . . . . ? Yb2 N3 C35 C40 87.3(4) . . . . ? C40 C35 C36 C37 5.1(6) . . . . ? N3 C35 C36 C37 -173.9(4) . . . . ? C40 C35 C36 C41 -174.2(4) . . . . ? N3 C35 C36 C41 6.8(6) . . . . ? C35 C36 C37 C38 -1.6(6) . . . . ? C41 C36 C37 C38 177.7(4) . . . . ? C36 C37 C38 C39 -3.1(7) . . . . ? C37 C38 C39 C40 4.4(7) . . . . ? C38 C39 C40 C35 -1.0(6) . . . . ? C38 C39 C40 C44 179.6(4) . . . . ? C36 C35 C40 C39 -3.8(6) . . . . ? N3 C35 C40 C39 175.1(4) . . . . ? C36 C35 C40 C44 175.6(4) . . . . ? N3 C35 C40 C44 -5.5(6) . . . . ? C37 C36 C41 C43 -36.1(6) . . . . ? C35 C36 C41 C43 143.3(4) . . . . ? C37 C36 C41 C42 89.6(5) . . . . ? C35 C36 C41 C42 -91.1(5) . . . . ? C39 C40 C44 C45 38.9(6) . . . . ? C35 C40 C44 C45 -140.5(4) . . . . ? C39 C40 C44 C46 -84.8(5) . . . . ? C35 C40 C44 C46 95.8(5) . . . . ? C33 N4 C47 C48 91.1(4) . . . . ? Yb2 N4 C47 C48 -86.9(4) . . . . ? C33 N4 C47 C52 -86.1(4) . . . . ? Yb2 N4 C47 C52 95.9(3) . . . . ? C52 C47 C48 C49 6.7(6) . . . . ? N4 C47 C48 C49 -170.4(3) . . . . ? C52 C47 C48 C53 -174.1(4) . . . . ? N4 C47 C48 C53 8.8(5) . . . . ? C47 C48 C49 C50 -2.6(6) . . . . ? C53 C48 C49 C50 178.2(4) . . . . ? C48 C49 C50 C51 -2.6(7) . . . . ? C49 C50 C51 C52 3.9(7) . . . . ? C50 C51 C52 C47 0.1(6) . . . . ? C50 C51 C52 C56 179.2(4) . . . . ? C48 C47 C52 C51 -5.5(6) . . . . ? N4 C47 C52 C51 171.6(3) . . . . ? C48 C47 C52 C56 175.4(4) . . . . ? N4 C47 C52 C56 -7.4(5) . . . . ? C47 C48 C53 C54 138.3(4) . . . . ? C49 C48 C53 C54 -42.5(5) . . . . ? C47 C48 C53 C55 -96.8(5) . . . . ? C49 C48 C53 C55 82.4(5) . . . . ? C51 C52 C56 C57 49.9(5) . . . . ? C47 C52 C56 C57 -131.0(4) . . . . ? C51 C52 C56 C58 -74.2(5) . . . . ? C47 C52 C56 C58 104.9(4) . . . . ? Yb1 O1 C59 C64 64(2) . . . . ? Yb1 O1 C59 C60 -116.4(19) . . . . ? O1 C59 C60 C61 178.6(4) . . . . ? C64 C59 C60 C61 -1.8(6) . . . . ? O1 C59 C60 C65 -1.0(6) . . . . ? C64 C59 C60 C65 178.6(4) . . . . ? C59 C60 C61 C62 2.0(6) . . . . ? C65 C60 C61 C62 -178.4(4) . . . . ? C60 C61 C62 C63 -1.1(7) . . . . ? C61 C62 C63 C64 0.0(7) . . . . ? C62 C63 C64 C59 0.2(7) . . . . ? C62 C63 C64 C66 -179.4(4) . . . . ? O1 C59 C64 C63 -179.7(4) . . . . ? C60 C59 C64 C63 0.7(6) . . . . ? O1 C59 C64 C66 -0.1(6) . . . . ? C60 C59 C64 C66 -179.7(4) . . . . ? C70 O2 C67 C68 -14.6(6) . . . . ? Yb2 O2 C67 C68 166.3(4) . . . . ? O2 C67 C68 C69 -7.4(7) . . . . ? C67 C68 C69 C70 25.8(7) . . . . ? C67 O2 C70 C69 30.7(5) . . . . ? Yb2 O2 C70 C69 -150.2(3) . . . . ? C68 C69 C70 O2 -34.3(6) . . . . ? C74 C71 C72 C76 176(4) 3_666 . . 3_666 ? C75 C71 C72 C76 175(4) 3_666 . . 3_666 ? C76 C71 C72 C76 0(3) . . . 3_666 ? C73 C71 C72 C76 2(4) 3_666 . . 3_666 ? C77 C71 C72 C76 -178(2) . . . 3_666 ? C72 C71 C72 C76 0(2) 3_666 . . 3_666 ? C74 C71 C72 C75 1(4) 3_666 . . 3_666 ? C76 C71 C72 C75 -175(2) . . . 3_666 ? C73 C71 C72 C75 -173(3) 3_666 . . 3_666 ? C77 C71 C72 C75 7(2) . . . 3_666 ? C76 C71 C72 C75 -175(4) 3_666 . . 3_666 ? C72 C71 C72 C75 -175(2) 3_666 . . 3_666 ? C74 C71 C72 C73 177(3) 3_666 . . . ? C75 C71 C72 C73 176(3) 3_666 . . . ? C76 C71 C72 C73 1(2) . . . . ? C73 C71 C72 C73 3(4) 3_666 . . . ? C77 C71 C72 C73 -177.2(14) . . . . ? C76 C71 C72 C73 1.2(18) 3_666 . . . ? C72 C71 C72 C73 1.2(14) 3_666 . . . ? C74 C71 C72 C71 176(4) 3_666 . . 3_666 ? C75 C71 C72 C71 175(2) 3_666 . . 3_666 ? C76 C71 C72 C71 0.0(11) . . . 3_666 ? C73 C71 C72 C71 2(2) 3_666 . . 3_666 ? C77 C71 C72 C71 -178.4(17) . . . 3_666 ? C76 C71 C72 C71 0(2) 3_666 . . 3_666 ? C72 C71 C72 C71 0.0 3_666 . . 3_666 ? C75 C72 C73 C76 12(11) 3_666 . . 3_666 ? C71 C72 C73 C76 -5(7) . . . 3_666 ? C71 C72 C73 C76 -3(8) 3_666 . . 3_666 ? C76 C72 C73 C74 5(8) 3_666 . . . ? C75 C72 C73 C74 16(12) 3_666 . . . ? C71 C72 C73 C74 0(2) . . . . ? C71 C72 C73 C74 1.3(14) 3_666 . . . ? C76 C72 C73 C71 3(8) 3_666 . . 3_666 ? C75 C72 C73 C71 15(12) 3_666 . . 3_666 ? C71 C72 C73 C71 -1.6(19) . . . 3_666 ? C76 C73 C74 C77 -167(5) 3_666 . . 3_666 ? C72 C73 C74 C77 -168(5) . . . 3_666 ? C71 C73 C74 C77 -166(7) 3_666 . . 3_666 ? C76 C73 C74 C71 -1(3) 3_666 . . 3_666 ? C72 C73 C74 C71 -2(2) . . . 3_666 ? C76 C73 C74 C75 2(3) 3_666 . . . ? C72 C73 C74 C75 1(2) . . . . ? C71 C73 C74 C75 2.8(13) 3_666 . . . ? C72 C73 C74 C76 -0.9(14) . . . 3_666 ? C71 C73 C74 C76 1(3) 3_666 . . 3_666 ? C77 C74 C75 C72 169(3) 3_666 . . 3_666 ? C71 C74 C75 C72 -1(3) 3_666 . . 3_666 ? C73 C74 C75 C72 -5(4) . . . 3_666 ? C76 C74 C75 C72 -4(3) 3_666 . . 3_666 ? C77 C74 C75 C71 169(4) 3_666 . . 3_666 ? C73 C74 C75 C71 -4.1(18) . . . 3_666 ? C76 C74 C75 C71 -3.4(18) 3_666 . . 3_666 ? C77 C74 C75 C76 171(3) 3_666 . . . ? C71 C74 C75 C76 2(3) 3_666 . . . ? C73 C74 C75 C76 -2(2) . . . . ? C76 C74 C75 C76 -1.4(18) 3_666 . . . ? C71 C74 C75 C77 -169(4) 3_666 . . 3_666 ? C73 C74 C75 C77 -173(4) . . . 3_666 ? C76 C74 C75 C77 -173(3) 3_666 . . 3_666 ? C74 C71 C76 C72 -177(3) 3_666 . . 3_666 ? C75 C71 C76 C72 -8(6) 3_666 . . 3_666 ? C72 C71 C76 C72 0(4) . . . 3_666 ? C73 C71 C76 C72 -178(4) 3_666 . . 3_666 ? C77 C71 C76 C72 178(3) . . . 3_666 ? C76 C71 C76 C72 0(3) 3_666 . . 3_666 ? C74 C71 C76 C73 1(3) 3_666 . . 3_666 ? C75 C71 C76 C73 171(4) 3_666 . . 3_666 ? C72 C71 C76 C73 178.2(17) . . . 3_666 ? C77 C71 C76 C73 -3(2) . . . 3_666 ? C76 C71 C76 C73 178.2(19) 3_666 . . 3_666 ? C72 C71 C76 C73 178(4) 3_666 . . 3_666 ? C74 C71 C76 C75 -179.3(19) 3_666 . . . ? C75 C71 C76 C75 -10(5) 3_666 . . . ? C72 C71 C76 C75 -2(2) . . . . ? C73 C71 C76 C75 179(2) 3_666 . . . ? C77 C71 C76 C75 176.1(13) . . . . ? C76 C71 C76 C75 -2.3(12) 3_666 . . . ? C72 C71 C76 C75 -2(2) 3_666 . . . ? C74 C71 C76 C71 -177(2) 3_666 . . 3_666 ? C75 C71 C76 C71 -8(4) 3_666 . . 3_666 ? C72 C71 C76 C71 0.0(12) . . . 3_666 ? C73 C71 C76 C71 -178.2(19) 3_666 . . 3_666 ? C77 C71 C76 C71 178.4(17) . . . 3_666 ? C76 C71 C76 C71 0.000(1) 3_666 . . 3_666 ? C72 C71 C76 C71 0(3) 3_666 . . 3_666 ? C75 C71 C76 C74 169(6) 3_666 . . 3_666 ? C72 C71 C76 C74 177(3) . . . 3_666 ? C73 C71 C76 C74 -1(3) 3_666 . . 3_666 ? C77 C71 C76 C74 -5(2) . . . 3_666 ? C76 C71 C76 C74 177(2) 3_666 . . 3_666 ? C72 C71 C76 C74 177(3) 3_666 . . 3_666 ? C71 C75 C76 C72 -168(8) 3_666 . . 3_666 ? C74 C75 C76 C72 -169(8) . . . 3_666 ? C77 C75 C76 C72 -161(9) 3_666 . . 3_666 ? C72 C75 C76 C73 -11(10) 3_666 . . 3_666 ? C71 C75 C76 C73 -179(100) 3_666 . . 3_666 ? C74 C75 C76 C73 180(100) . . . 3_666 ? C77 C75 C76 C73 -172(10) 3_666 . . 3_666 ? C72 C75 C76 C71 172(8) 3_666 . . . ? C71 C75 C76 C71 4(2) 3_666 . . . ? C74 C75 C76 C71 3(2) . . . . ? C77 C75 C76 C71 11(3) 3_666 . . . ? C72 C75 C76 C71 168(8) 3_666 . . 3_666 ? C74 C75 C76 C71 -1.2(15) . . . 3_666 ? C77 C75 C76 C71 7(2) 3_666 . . 3_666 ? C72 C75 C76 C74 171(9) 3_666 . . 3_666 ? C71 C75 C76 C74 4(2) 3_666 . . 3_666 ? C74 C75 C76 C74 2(3) . . . 3_666 ? C77 C75 C76 C74 10(4) 3_666 . . 3_666 ? C75 C71 C77 C74 -164(6) 3_666 . . 3_666 ? C72 C71 C77 C74 -168(6) . . . 3_666 ? C76 C71 C77 C74 13(6) . . . 3_666 ? C73 C71 C77 C74 12(6) 3_666 . . 3_666 ? C76 C71 C77 C74 -169(6) 3_666 . . 3_666 ? C72 C71 C77 C74 14(6) 3_666 . . 3_666 ? C74 C71 C77 C75 164(6) 3_666 . . 3_666 ? C72 C71 C77 C75 -4.1(13) . . . 3_666 ? C76 C71 C77 C75 177(2) . . . 3_666 ? C73 C71 C77 C75 175.7(18) 3_666 . . 3_666 ? C76 C71 C77 C75 -5.0(16) 3_666 . . 3_666 ? C72 C71 C77 C75 178(2) 3_666 . . 3_666 ? C78 C78 C79 C83 -180(4) 3_567 . . 3_567 ? C79 C78 C79 C83 -180(4) 3_567 . . 3_567 ? C84 C78 C79 C83 4(3) . . . 3_567 ? C82 C78 C79 C83 1(3) 3_567 . . 3_567 ? C80 C78 C79 C83 30(10) 3_567 . . 3_567 ? C83 C78 C79 C83 -180(3) . . . 3_567 ? C81 C78 C79 C83 2(3) 3_567 . . 3_567 ? C83 C78 C79 C78 180(4) 3_567 . . 3_567 ? C79 C78 C79 C78 0.000(7) 3_567 . . 3_567 ? C84 C78 C79 C78 -176(3) . . . 3_567 ? C82 C78 C79 C78 -179(2) 3_567 . . 3_567 ? C80 C78 C79 C78 -150(11) 3_567 . . 3_567 ? C83 C78 C79 C78 0.0(11) . . . 3_567 ? C81 C78 C79 C78 -178(3) 3_567 . . 3_567 ? C78 C78 C79 C80 -5(2) 3_567 . . . ? C83 C78 C79 C80 175(3) 3_567 . . . ? C79 C78 C79 C80 -5(2) 3_567 . . . ? C84 C78 C79 C80 178.6(17) . . . . ? C82 C78 C79 C80 175.7(13) 3_567 . . . ? C80 C78 C79 C80 -155(9) 3_567 . . . ? C83 C78 C79 C80 -5(2) . . . . ? C81 C78 C79 C80 176(2) 3_567 . . . ? C78 C78 C79 C82 179(2) 3_567 . . 3_567 ? C83 C78 C79 C82 -1(3) 3_567 . . 3_567 ? C79 C78 C79 C82 179(2) 3_567 . . 3_567 ? C84 C78 C79 C82 2.9(15) . . . 3_567 ? C80 C78 C79 C82 29(9) 3_567 . . 3_567 ? C83 C78 C79 C82 178.8(16) . . . 3_567 ? C81 C78 C79 C82 0.3(18) 3_567 . . 3_567 ? C83 C79 C80 C84 32(16) 3_567 . . 3_567 ? C78 C79 C80 C84 3(2) 3_567 . . 3_567 ? C78 C79 C80 C84 7(2) . . . 3_567 ? C82 C79 C80 C84 24(7) 3_567 . . 3_567 ? C83 C79 C80 C81 36(17) 3_567 . . . ? C78 C79 C80 C81 7(3) 3_567 . . . ? C78 C79 C80 C81 11(3) . . . . ? C82 C79 C80 C81 28(8) 3_567 . . . ? C83 C79 C80 C78 29(15) 3_567 . . 3_567 ? C78 C79 C80 C78 4.3(17) . . . 3_567 ? C82 C79 C80 C78 21(6) 3_567 . . 3_567 ? C78 C79 C80 C83 -29(15) 3_567 . . 3_567 ? C78 C79 C80 C83 -25(15) . . . 3_567 ? C82 C79 C80 C83 -8(11) 3_567 . . 3_567 ? C79 C80 C81 C84 -15(11) . . . 3_567 ? C78 C80 C81 C84 -9(9) 3_567 . . 3_567 ? C83 C80 C81 C84 -12(11) 3_567 . . 3_567 ? C84 C80 C81 C82 5(8) 3_567 . . . ? C79 C80 C81 C82 -10(4) . . . . ? C78 C80 C81 C82 -4(2) 3_567 . . . ? C83 C80 C81 C82 -8(4) 3_567 . . . ? C84 C80 C81 C78 9(9) 3_567 . . 3_567 ? C79 C80 C81 C78 -6(2) . . . 3_567 ? C83 C80 C81 C78 -3(2) 3_567 . . 3_567 ? C80 C81 C82 C84 -4(6) . . . 3_567 ? C78 C81 C82 C84 -8(8) 3_567 . . 3_567 ? C84 C81 C82 C83 8(10) 3_567 . . . ? C80 C81 C82 C83 4(4) . . . . ? C78 C81 C82 C83 0(2) 3_567 . . . ? C84 C81 C82 C78 8(8) 3_567 . . 3_567 ? C80 C81 C82 C78 4(2) . . . 3_567 ? C84 C81 C82 C79 8(10) 3_567 . . 3_567 ? C80 C81 C82 C79 4(4) . . . 3_567 ? C78 C81 C82 C79 0(2) 3_567 . . 3_567 ? C84 C82 C83 C79 -26(64) 3_567 . . 3_567 ? C78 C82 C83 C79 -28(63) 3_567 . . 3_567 ? C81 C82 C83 C79 -28(64) . . . 3_567 ? C84 C82 C83 C78 2.4(17) 3_567 . . 3_567 ? C81 C82 C83 C78 0(3) . . . 3_567 ? C79 C82 C83 C78 28(63) 3_567 . . 3_567 ? C84 C82 C83 C78 1(2) 3_567 . . . ? C78 C82 C83 C78 -1.2(17) 3_567 . . . ? C81 C82 C83 C78 -1(3) . . . . ? C79 C82 C83 C78 27(63) 3_567 . . . ? C84 C82 C83 C80 15(8) 3_567 . . 3_567 ? C78 C82 C83 C80 13(7) 3_567 . . 3_567 ? C81 C82 C83 C80 13(8) . . . 3_567 ? C79 C82 C83 C80 41(59) 3_567 . . 3_567 ? C78 C78 C83 C79 180(3) 3_567 . . 3_567 ? C83 C78 C83 C79 180(3) 3_567 . . 3_567 ? C84 C78 C83 C79 -4(3) . . . 3_567 ? C82 C78 C83 C79 -9(12) 3_567 . . 3_567 ? C80 C78 C83 C79 -4(2) 3_567 . . 3_567 ? C79 C78 C83 C79 180(2) . . . 3_567 ? C81 C78 C83 C79 -1(3) 3_567 . . 3_567 ? C83 C78 C83 C78 0.000(7) 3_567 . . 3_567 ? C79 C78 C83 C78 -180(3) 3_567 . . 3_567 ? C84 C78 C83 C78 176(3) . . . 3_567 ? C82 C78 C83 C78 171(12) 3_567 . . 3_567 ? C80 C78 C83 C78 176(2) 3_567 . . 3_567 ? C79 C78 C83 C78 0.0(11) . . . 3_567 ? C81 C78 C83 C78 179(3) 3_567 . . 3_567 ? C78 C78 C83 C82 1(2) 3_567 . . . ? C83 C78 C83 C82 1(2) 3_567 . . . ? C79 C78 C83 C82 -179(3) 3_567 . . . ? C84 C78 C83 C82 177.8(16) . . . . ? C82 C78 C83 C82 173(10) 3_567 . . . ? C80 C78 C83 C82 177.1(13) 3_567 . . . ? C79 C78 C83 C82 1(2) . . . . ? C81 C78 C83 C82 -180.0(19) 3_567 . . . ? C78 C78 C83 C80 -176(2) 3_567 . . 3_567 ? C83 C78 C83 C80 -176(2) 3_567 . . 3_567 ? C79 C78 C83 C80 4(2) 3_567 . . 3_567 ? C84 C78 C83 C80 0.6(14) . . . 3_567 ? C82 C78 C83 C80 -4(11) 3_567 . . 3_567 ? C79 C78 C83 C80 -175.7(17) . . . 3_567 ? C81 C78 C83 C80 2.9(17) 3_567 . . 3_567 ? C78 C78 C84 C81 168(33) 3_567 . . 3_567 ? C83 C78 C84 C81 -48(34) 3_567 . . 3_567 ? C79 C78 C84 C81 134(33) 3_567 . . 3_567 ? C82 C78 C84 C81 -46(33) 3_567 . . 3_567 ? C80 C78 C84 C81 136(34) 3_567 . . 3_567 ? C83 C78 C84 C81 135(33) . . . 3_567 ? C79 C78 C84 C81 -49(34) . . . 3_567 ? C78 C78 C84 C80 32(24) 3_567 . . 3_567 ? C83 C78 C84 C80 176.2(18) 3_567 . . 3_567 ? C79 C78 C84 C80 -2.2(16) 3_567 . . 3_567 ? C82 C78 C84 C80 178.3(19) 3_567 . . 3_567 ? C83 C78 C84 C80 -0.8(19) . . . 3_567 ? C79 C78 C84 C80 174.8(19) . . . 3_567 ? C81 C78 C84 C80 -136(34) 3_567 . . 3_567 ? C78 C78 C84 C82 -147(25) 3_567 . . 3_567 ? C83 C78 C84 C82 -2.1(15) 3_567 . . 3_567 ? C79 C78 C84 C82 179.5(15) 3_567 . . 3_567 ? C80 C78 C84 C82 -178.3(19) 3_567 . . 3_567 ? C83 C78 C84 C82 -179.2(16) . . . 3_567 ? C79 C78 C84 C82 -3.5(18) . . . 3_567 ? C81 C78 C84 C82 46(33) 3_567 . . 3_567 ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.135 _refine_diff_density_min -0.702 _refine_diff_density_rms 0.092 #======================================================end of cif