# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Hongshan He' _publ_contact_author_email HONGSHAN.HE@SDSTATE.EDU _publ_section_title ; Monoporphyrinate lanthanides with new ancillary ligands: synthesis, structure and photophysical properties of ytterbium(III) complexes ; loop_ _publ_author_name 'Hongshan He.' 'David Galipeau' 'P. Stanley May' # Attachment 'p21c.cif' data_p21c _database_code_depnum_ccdc_archive 'CCDC 713555' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C53 H36 N5 O2 Yb' _chemical_formula_weight 947.91 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 P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.715(3) _cell_length_b 22.470(5) _cell_length_c 14.759(3) _cell_angle_alpha 90.00 _cell_angle_beta 119.31(3) _cell_angle_gamma 90.00 _cell_volume 4255.6(15) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 22800 _cell_measurement_theta_min 1.82 _cell_measurement_theta_max 27.77 _exptl_crystal_description prism _exptl_crystal_colour purple _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.480 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1900 _exptl_absorpt_coefficient_mu 2.246 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5522 _exptl_absorpt_correction_T_max 0.8066 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker 1K CCD Diffractometer' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 35230 _diffrn_reflns_av_R_equivalents 0.1027 _diffrn_reflns_av_sigmaI/netI 0.0801 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 25.50 _reflns_number_total 7825 _reflns_number_gt 4799 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Smart (Bruker, 1998)' _computing_cell_refinement Smart _computing_data_reduction 'Saintplus (Bruker, 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGx publication Routines (Farrugia, 1999)' _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^)+(0.0000P)^2^+123.7712P] 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 SHELXL _refine_ls_extinction_coef 0.00158(13) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 7825 _refine_ls_number_parameters 551 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1710 _refine_ls_R_factor_gt 0.0998 _refine_ls_wR_factor_ref 0.2314 _refine_ls_wR_factor_gt 0.1877 _refine_ls_goodness_of_fit_ref 1.093 _refine_ls_restrained_S_all 1.093 _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 0.09654(5) 0.59281(4) 0.44041(5) 0.0517(3) Uani 1 1 d . . . N1 N 0.2262(9) 0.6464(6) 0.4263(9) 0.051(3) Uani 1 1 d . . . N2 N 0.1545(9) 0.6595(6) 0.5782(9) 0.051(3) Uani 1 1 d . . . N3 N -0.0576(8) 0.6345(6) 0.4185(8) 0.047(3) Uani 1 1 d . . . N4 N 0.0154(9) 0.6215(7) 0.2667(9) 0.058(4) Uani 1 1 d . . . N5 N 0.2083(12) 0.5125(7) 0.4262(13) 0.074(5) Uani 1 1 d . . . O1 O 0.1659(11) 0.5339(7) 0.5776(10) 0.084(4) Uani 1 1 d . . . O2 O -0.0176(10) 0.5083(6) 0.3770(10) 0.082(4) Uani 1 1 d . . . C1 C 0.3178(10) 0.6629(7) 0.5101(11) 0.044(4) Uani 1 1 d . . . C2 C 0.3957(13) 0.6733(8) 0.4791(12) 0.058(4) Uani 1 1 d . . . H2 H 0.4647 0.6844 0.5221 0.070 Uiso 1 1 calc R . . C3 C 0.3490(12) 0.6639(8) 0.3761(11) 0.059(5) Uani 1 1 d . . . H3 H 0.3795 0.6678 0.3341 0.071 Uiso 1 1 calc R . . C4 C 0.2441(10) 0.6468(8) 0.3432(10) 0.055(5) Uani 1 1 d . . . C5 C 0.1670(10) 0.6356(8) 0.2388(10) 0.055(4) Uani 1 1 d . . . C6 C 0.2014(11) 0.6365(10) 0.1606(11) 0.068(6) Uani 1 1 d . . . C7 C 0.1775(14) 0.6819(10) 0.0927(13) 0.077(6) Uani 1 1 d . . . H7 H 0.1374 0.7125 0.0971 0.092 Uiso 1 1 calc R . . C8 C 0.2069(15) 0.6873(12) 0.0173(14) 0.090(7) Uani 1 1 d . . . H8 H 0.1870 0.7196 -0.0277 0.108 Uiso 1 1 calc R . . C9 C 0.2657(16) 0.6431(15) 0.0132(14) 0.120(11) Uani 1 1 d . . . H9 H 0.2866 0.6451 -0.0368 0.144 Uiso 1 1 calc R . . C10 C 0.2967(19) 0.5952(17) 0.0787(18) 0.158(15) Uani 1 1 d . . . H10 H 0.3379 0.5653 0.0741 0.190 Uiso 1 1 calc R . . C11 C 0.2637(18) 0.5931(15) 0.1526(16) 0.132(12) Uani 1 1 d . . . H11 H 0.2846 0.5612 0.1985 0.159 Uiso 1 1 calc R . . C12 C 0.0613(12) 0.6249(10) 0.2037(11) 0.068(5) Uani 1 1 d . . . C13 C -0.0183(13) 0.6205(11) 0.0982(12) 0.082(7) Uani 1 1 d . . . H13 H -0.0090 0.6204 0.0403 0.099 Uiso 1 1 calc R . . C14 C -0.1073(12) 0.6167(11) 0.0982(12) 0.085(7) Uani 1 1 d . . . H14 H -0.1721 0.6139 0.0386 0.102 Uiso 1 1 calc R . . C15 C -0.0916(11) 0.6174(10) 0.2008(10) 0.068(6) Uani 1 1 d . . . C16 C -0.1703(11) 0.6199(8) 0.2287(11) 0.052(4) Uani 1 1 d . . . C17 C -0.2814(11) 0.6165(9) 0.1418(11) 0.056(5) Uani 1 1 d . . . C18 C -0.3494(12) 0.6620(10) 0.1172(14) 0.076(6) Uani 1 1 d . . . H18 H -0.3273 0.6975 0.1542 0.091 Uiso 1 1 calc R . . C19 C -0.4506(13) 0.6569(11) 0.0385(16) 0.085(7) Uani 1 1 d . . . H19 H -0.4966 0.6885 0.0235 0.102 Uiso 1 1 calc R . . C20 C -0.4830(15) 0.6066(12) -0.0164(17) 0.094(7) Uani 1 1 d . . . H20 H -0.5518 0.6035 -0.0692 0.112 Uiso 1 1 calc R . . C21 C -0.4162(17) 0.5588(12) 0.0036(16) 0.093(7) Uani 1 1 d . . . H21 H -0.4391 0.5243 -0.0359 0.112 Uiso 1 1 calc R . . C22 C -0.3138(13) 0.5638(11) 0.0846(13) 0.081(6) Uani 1 1 d . . . H22 H -0.2675 0.5322 0.1003 0.097 Uiso 1 1 calc R . . C23 C -0.1533(11) 0.6277(8) 0.3301(11) 0.050(4) Uani 1 1 d . . . C24 C -0.2328(12) 0.6350(9) 0.3601(12) 0.063(5) Uani 1 1 d . . . H24 H -0.3042 0.6317 0.3159 0.075 Uiso 1 1 calc R . . C25 C -0.1878(12) 0.6470(9) 0.4592(12) 0.068(5) Uani 1 1 d . . . H25 H -0.2215 0.6550 0.4972 0.081 Uiso 1 1 calc R . . C26 C -0.0760(11) 0.6456(7) 0.4996(11) 0.049(4) Uani 1 1 d . . . C27 C -0.0026(11) 0.6590(7) 0.6002(10) 0.048(4) Uani 1 1 d . . . C28 C -0.0387(12) 0.6682(10) 0.6799(13) 0.064(5) Uani 1 1 d . . . C29 C -0.053(3) 0.7203(13) 0.707(2) 0.149(14) Uani 1 1 d . . . H29 H -0.0431 0.7538 0.6759 0.179 Uiso 1 1 calc R . . C30 C -0.084(3) 0.7270(16) 0.783(2) 0.177(18) Uani 1 1 d . . . H30 H -0.0952 0.7649 0.8006 0.212 Uiso 1 1 calc R . . C31 C -0.0983(19) 0.6794(17) 0.8288(16) 0.122(11) Uani 1 1 d . . . H31 H -0.1220 0.6832 0.8766 0.146 Uiso 1 1 calc R . . C32 C -0.078(5) 0.6294(19) 0.805(4) 0.30(4) Uani 1 1 d . . . H32 H -0.0833 0.5956 0.8387 0.362 Uiso 1 1 calc R . . C33 C -0.049(4) 0.6235(13) 0.731(3) 0.25(3) Uani 1 1 d . . . H33 H -0.0354 0.5854 0.7160 0.305 Uiso 1 1 calc R . . C34 C 0.1044(12) 0.6659(8) 0.6357(10) 0.053(4) Uani 1 1 d . . . C35 C 0.1824(13) 0.6800(10) 0.7418(12) 0.073(6) Uani 1 1 d . . . H35 H 0.1701 0.6853 0.7974 0.088 Uiso 1 1 calc R . . C36 C 0.2746(11) 0.6842(9) 0.7457(11) 0.065(5) Uani 1 1 d . . . H36 H 0.3377 0.6940 0.8036 0.077 Uiso 1 1 calc R . . C37 C 0.2581(11) 0.6704(8) 0.6419(11) 0.050(4) Uani 1 1 d . . . C38 C 0.3353(10) 0.6711(7) 0.6133(11) 0.049(4) Uani 1 1 d . . . C39 C 0.4441(11) 0.6849(9) 0.6955(11) 0.055(4) Uani 1 1 d . . . C40 C 0.4706(13) 0.7413(10) 0.7359(15) 0.075(6) Uani 1 1 d . . . H40 H 0.4200 0.7710 0.7097 0.091 Uiso 1 1 calc R . . C41 C 0.5678(15) 0.7554(12) 0.8125(16) 0.091(7) Uani 1 1 d . . . H41 H 0.5836 0.7938 0.8393 0.109 Uiso 1 1 calc R . . C42 C 0.6438(16) 0.7108(13) 0.8502(16) 0.099(8) Uani 1 1 d . . . H42 H 0.7116 0.7197 0.9010 0.119 Uiso 1 1 calc R . . C43 C 0.6183(14) 0.6540(12) 0.8122(15) 0.091(7) Uani 1 1 d . . . H43 H 0.6677 0.6238 0.8401 0.110 Uiso 1 1 calc R . . C44 C 0.5207(12) 0.6418(10) 0.7337(12) 0.074(6) Uani 1 1 d . . . H44 H 0.5053 0.6038 0.7052 0.089 Uiso 1 1 calc R . . C45 C 0.2214(18) 0.4964(11) 0.3498(19) 0.102(8) Uani 1 1 d . . . H45 H 0.1714 0.5063 0.2823 0.122 Uiso 1 1 calc R . . C46 C 0.3155(19) 0.4624(13) 0.3678(19) 0.110(9) Uani 1 1 d . . . H46 H 0.3209 0.4487 0.3112 0.132 Uiso 1 1 calc R . . C47 C 0.391(2) 0.4512(13) 0.463(3) 0.135(12) Uani 1 1 d . . . H47 H 0.4531 0.4333 0.4742 0.162 Uiso 1 1 calc R . . C48 C 0.3758(16) 0.4674(10) 0.546(2) 0.094(7) Uani 1 1 d . . . C49 C 0.4500(18) 0.4550(13) 0.651(2) 0.110(9) Uani 1 1 d . . . H49 H 0.5120 0.4353 0.6683 0.132 Uiso 1 1 calc R . . C50 C 0.427(2) 0.4724(14) 0.722(3) 0.129(12) Uani 1 1 d . . . H50 H 0.4775 0.4652 0.7904 0.155 Uiso 1 1 calc R . . C51 C 0.336(2) 0.5006(12) 0.7057(18) 0.117(9) Uani 1 1 d . . . H51 H 0.3270 0.5115 0.7615 0.141 Uiso 1 1 calc R . . C52 C 0.2584(15) 0.5122(10) 0.6030(14) 0.081(6) Uani 1 1 d . . . C53 C 0.2844(13) 0.4966(9) 0.5268(15) 0.066(5) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Yb1 0.0406(4) 0.0771(5) 0.0395(4) -0.0012(4) 0.0212(3) 0.0028(4) N1 0.034(6) 0.082(10) 0.034(6) -0.001(6) 0.014(5) -0.009(6) N2 0.042(7) 0.086(10) 0.035(7) 0.001(6) 0.025(6) -0.006(7) N3 0.028(6) 0.085(10) 0.032(6) -0.002(6) 0.017(5) 0.002(6) N4 0.036(7) 0.106(11) 0.035(7) 0.005(7) 0.020(6) 0.009(7) N5 0.075(10) 0.088(12) 0.081(11) -0.023(9) 0.055(10) 0.001(9) O1 0.080(9) 0.108(11) 0.074(9) 0.016(8) 0.046(8) 0.012(8) O2 0.079(9) 0.084(10) 0.096(10) -0.003(8) 0.053(8) 0.001(7) C1 0.037(8) 0.060(10) 0.039(8) -0.003(7) 0.021(7) 0.000(7) C2 0.052(9) 0.091(14) 0.044(9) 0.005(9) 0.033(8) 0.004(9) C3 0.046(9) 0.108(15) 0.028(8) 0.003(8) 0.022(7) 0.002(9) C4 0.029(7) 0.116(15) 0.017(7) 0.004(8) 0.010(6) 0.000(8) C5 0.022(7) 0.105(14) 0.027(7) 0.007(8) 0.004(6) 0.012(8) C6 0.034(8) 0.151(19) 0.019(7) 0.004(9) 0.012(6) -0.003(10) C7 0.059(11) 0.130(19) 0.040(10) -0.021(11) 0.024(9) -0.018(12) C8 0.054(11) 0.17(2) 0.054(12) -0.002(13) 0.031(10) -0.012(13) C9 0.061(12) 0.27(4) 0.030(10) 0.020(15) 0.026(9) 0.036(18) C10 0.114(19) 0.32(5) 0.068(15) 0.03(2) 0.069(15) 0.10(3) C11 0.098(17) 0.25(3) 0.066(14) 0.047(18) 0.055(13) 0.07(2) C12 0.046(9) 0.133(17) 0.030(8) 0.009(9) 0.021(7) 0.007(10) C13 0.046(9) 0.17(2) 0.034(9) -0.010(11) 0.021(8) -0.008(12) C14 0.028(8) 0.18(2) 0.034(9) -0.025(11) 0.006(7) -0.003(11) C15 0.029(7) 0.143(18) 0.020(7) -0.012(9) 0.001(6) 0.012(9) C16 0.045(8) 0.084(12) 0.037(8) -0.002(8) 0.027(7) 0.006(8) C17 0.031(8) 0.106(14) 0.033(8) -0.007(8) 0.017(6) -0.017(9) C18 0.029(8) 0.111(17) 0.073(12) -0.004(11) 0.014(8) 0.017(10) C19 0.034(9) 0.12(2) 0.078(14) 0.015(14) 0.013(9) 0.013(11) C20 0.042(11) 0.13(2) 0.092(16) -0.029(15) 0.022(10) -0.018(13) C21 0.079(14) 0.13(2) 0.076(14) -0.037(14) 0.042(12) -0.012(14) C22 0.046(10) 0.139(19) 0.048(10) -0.024(12) 0.016(8) -0.008(11) C23 0.038(8) 0.073(12) 0.041(8) 0.008(8) 0.022(7) 0.012(8) C24 0.043(9) 0.108(15) 0.049(10) -0.012(9) 0.031(8) -0.008(9) C25 0.042(9) 0.126(17) 0.044(9) -0.015(10) 0.028(8) -0.006(10) C26 0.047(8) 0.071(11) 0.040(8) -0.011(8) 0.029(7) -0.005(8) C27 0.050(9) 0.067(11) 0.029(7) -0.006(7) 0.021(7) -0.012(8) C28 0.046(9) 0.106(16) 0.054(10) -0.009(10) 0.036(8) -0.010(10) C29 0.26(4) 0.15(3) 0.13(2) 0.071(19) 0.16(3) 0.11(3) C30 0.25(4) 0.23(4) 0.10(2) 0.07(2) 0.12(2) 0.18(3) C31 0.106(17) 0.25(4) 0.043(12) -0.004(17) 0.060(13) 0.00(2) C32 0.59(9) 0.23(5) 0.35(6) -0.18(4) 0.44(7) -0.24(5) C33 0.58(8) 0.10(2) 0.33(5) -0.11(3) 0.42(6) -0.13(4) C34 0.053(9) 0.087(13) 0.028(7) 0.000(8) 0.027(7) 0.000(9) C35 0.056(10) 0.137(18) 0.034(9) 0.000(10) 0.027(8) 0.007(11) C36 0.029(8) 0.124(16) 0.031(8) 0.017(9) 0.008(6) 0.003(9) C37 0.042(8) 0.074(12) 0.033(8) 0.000(7) 0.018(7) -0.006(8) C38 0.029(7) 0.070(11) 0.043(8) 0.007(8) 0.014(6) 0.009(7) C39 0.041(8) 0.098(14) 0.027(8) 0.009(8) 0.018(7) 0.011(9) C40 0.046(10) 0.107(17) 0.079(13) -0.023(12) 0.036(10) -0.013(11) C41 0.056(12) 0.13(2) 0.080(14) -0.035(14) 0.031(11) -0.036(13) C42 0.052(12) 0.17(3) 0.069(14) -0.024(16) 0.025(11) -0.033(16) C43 0.033(9) 0.14(2) 0.065(13) -0.007(14) -0.004(9) -0.003(12) C44 0.044(10) 0.116(17) 0.040(9) 0.001(10) 0.004(8) 0.013(11) C45 0.087(16) 0.11(2) 0.105(18) -0.001(15) 0.049(14) 0.030(14) C46 0.088(17) 0.15(3) 0.088(17) -0.027(17) 0.043(14) 0.029(17) C47 0.09(2) 0.12(2) 0.23(4) 0.03(2) 0.10(2) 0.035(17) C48 0.059(13) 0.089(17) 0.13(2) 0.001(15) 0.040(15) 0.002(12) C49 0.044(12) 0.12(2) 0.13(2) 0.017(19) 0.014(15) 0.016(13) C50 0.061(16) 0.12(2) 0.13(3) 0.04(2) -0.011(16) 0.016(16) C51 0.13(2) 0.13(2) 0.071(15) 0.000(15) 0.035(16) -0.015(19) C52 0.055(11) 0.111(18) 0.048(11) 0.004(11) 0.003(9) -0.013(12) C53 0.042(9) 0.080(14) 0.066(12) 0.004(10) 0.019(9) 0.000(9) _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 2.207(13) . ? Yb1 N2 2.325(13) . ? Yb1 N3 2.326(11) . ? Yb1 N4 2.328(12) . ? Yb1 N1 2.349(12) . ? Yb1 O2 2.401(13) . ? Yb1 N5 2.518(14) . ? Yb1 C52 3.02(2) . ? N1 C1 1.360(17) . ? N1 C4 1.376(16) . ? N2 C37 1.366(18) . ? N2 C34 1.378(16) . ? N3 C26 1.372(16) . ? N3 C23 1.382(17) . ? N4 C15 1.391(18) . ? N4 C12 1.393(18) . ? N5 C45 1.29(2) . ? N5 C53 1.40(2) . ? O1 C52 1.32(2) . ? C1 C38 1.427(19) . ? C1 C2 1.447(19) . ? C2 C3 1.34(2) . ? C2 H2 0.9300 . ? C3 C4 1.43(2) . ? C3 H3 0.9300 . ? C4 C5 1.418(18) . ? C5 C12 1.40(2) . ? C5 C6 1.471(19) . ? C6 C7 1.35(3) . ? C6 C11 1.38(3) . ? C7 C8 1.38(2) . ? C7 H7 0.9300 . ? C8 C9 1.34(3) . ? C8 H8 0.9300 . ? C9 C10 1.37(4) . ? C9 H9 0.9300 . ? C10 C11 1.39(3) . ? C10 H10 0.9300 . ? C11 H11 0.9300 . ? C12 C13 1.42(2) . ? C13 C14 1.31(2) . ? C13 H13 0.9300 . ? C14 C15 1.42(2) . ? C14 H14 0.9300 . ? C15 C16 1.408(19) . ? C16 C23 1.402(19) . ? C16 C17 1.51(2) . ? C17 C18 1.35(2) . ? C17 C22 1.40(3) . ? C18 C19 1.37(2) . ? C18 H18 0.9300 . ? C19 C20 1.34(3) . ? C19 H19 0.9300 . ? C20 C21 1.39(3) . ? C20 H20 0.9300 . ? C21 C22 1.40(2) . ? C21 H21 0.9300 . ? C22 H22 0.9300 . ? C23 C24 1.449(19) . ? C24 C25 1.30(2) . ? C24 H24 0.9300 . ? C25 C26 1.45(2) . ? C25 H25 0.9300 . ? C26 C27 1.375(19) . ? C27 C34 1.40(2) . ? C27 C28 1.523(19) . ? C28 C29 1.29(3) . ? C28 C33 1.31(3) . ? C29 C30 1.41(3) . ? C29 H29 0.9300 . ? C30 C31 1.34(4) . ? C30 H30 0.9300 . ? C31 C32 1.26(5) . ? C31 H31 0.9300 . ? C32 C33 1.36(3) . ? C32 H32 0.9300 . ? C33 H33 0.9300 . ? C34 C35 1.45(2) . ? C35 C36 1.33(2) . ? C35 H35 0.9300 . ? C36 C37 1.46(2) . ? C36 H36 0.9300 . ? C37 C38 1.391(19) . ? C38 C39 1.49(2) . ? C39 C40 1.37(2) . ? C39 C44 1.38(2) . ? C40 C41 1.36(2) . ? C40 H40 0.9300 . ? C41 C42 1.40(3) . ? C41 H41 0.9300 . ? C42 C43 1.37(3) . ? C42 H42 0.9300 . ? C43 C44 1.36(2) . ? C43 H43 0.9300 . ? C44 H44 0.9300 . ? C45 C46 1.49(3) . ? C45 H45 0.9300 . ? C46 C47 1.32(4) . ? C46 H46 0.9300 . ? C47 C48 1.40(4) . ? C47 H47 0.9300 . ? C48 C53 1.39(3) . ? C48 C49 1.42(3) . ? C49 C50 1.30(4) . ? C49 H49 0.9300 . ? C50 C51 1.40(4) . ? C50 H50 0.9300 . ? C51 C52 1.41(3) . ? C51 H51 0.9300 . ? C52 C53 1.40(3) . ? 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 77.1(5) . . ? O1 Yb1 N3 110.5(4) . . ? N2 Yb1 N3 77.1(4) . . ? O1 Yb1 N4 159.1(5) . . ? N2 Yb1 N4 123.8(5) . . ? N3 Yb1 N4 78.2(4) . . ? O1 Yb1 N1 111.0(5) . . ? N2 Yb1 N1 77.4(4) . . ? N3 Yb1 N1 124.1(5) . . ? N4 Yb1 N1 76.2(4) . . ? O1 Yb1 O2 78.7(5) . . ? N2 Yb1 O2 137.5(4) . . ? N3 Yb1 O2 79.4(4) . . ? N4 Yb1 O2 84.6(5) . . ? N1 Yb1 O2 144.5(4) . . ? O1 Yb1 N5 67.6(5) . . ? N2 Yb1 N5 124.0(5) . . ? N3 Yb1 N5 155.4(5) . . ? N4 Yb1 N5 96.3(5) . . ? N1 Yb1 N5 76.6(5) . . ? O2 Yb1 N5 76.2(5) . . ? O1 Yb1 C52 23.1(5) . . ? N2 Yb1 C52 83.3(5) . . ? N3 Yb1 C52 133.5(5) . . ? N4 Yb1 C52 145.2(5) . . ? N1 Yb1 C52 91.1(5) . . ? O2 Yb1 C52 88.0(5) . . ? N5 Yb1 C52 48.9(6) . . ? C1 N1 C4 105.7(11) . . ? C1 N1 Yb1 123.0(9) . . ? C4 N1 Yb1 126.9(10) . . ? C37 N2 C34 108.1(12) . . ? C37 N2 Yb1 121.7(10) . . ? C34 N2 Yb1 121.9(10) . . ? C26 N3 C23 107.4(11) . . ? C26 N3 Yb1 123.1(9) . . ? C23 N3 Yb1 124.0(9) . . ? C15 N4 C12 106.9(12) . . ? C15 N4 Yb1 123.1(10) . . ? C12 N4 Yb1 126.6(10) . . ? C45 N5 C53 118.2(17) . . ? C45 N5 Yb1 131.2(15) . . ? C53 N5 Yb1 108.2(11) . . ? C52 O1 Yb1 115.7(12) . . ? N1 C1 C38 125.9(12) . . ? N1 C1 C2 110.0(12) . . ? C38 C1 C2 124.0(13) . . ? C3 C2 C1 106.7(14) . . ? C3 C2 H2 126.7 . . ? C1 C2 H2 126.7 . . ? C2 C3 C4 107.3(13) . . ? C2 C3 H3 126.4 . . ? C4 C3 H3 126.4 . . ? N1 C4 C5 124.5(12) . . ? N1 C4 C3 110.3(12) . . ? C5 C4 C3 125.2(12) . . ? C12 C5 C4 126.0(13) . . ? C12 C5 C6 117.3(12) . . ? C4 C5 C6 116.7(12) . . ? C7 C6 C11 114.3(16) . . ? C7 C6 C5 121.9(18) . . ? C11 C6 C5 123.8(18) . . ? C6 C7 C8 126(2) . . ? C6 C7 H7 116.8 . . ? C8 C7 H7 116.8 . . ? C9 C8 C7 116(2) . . ? C9 C8 H8 122.1 . . ? C7 C8 H8 122.1 . . ? C8 C9 C10 123.5(19) . . ? C8 C9 H9 118.2 . . ? C10 C9 H9 118.2 . . ? C9 C10 C11 117(2) . . ? C9 C10 H10 121.4 . . ? C11 C10 H10 121.4 . . ? C6 C11 C10 123(3) . . ? C6 C11 H11 118.6 . . ? C10 C11 H11 118.6 . . ? N4 C12 C5 125.2(14) . . ? N4 C12 C13 108.6(13) . . ? C5 C12 C13 126.1(14) . . ? C14 C13 C12 107.0(14) . . ? C14 C13 H13 126.5 . . ? C12 C13 H13 126.5 . . ? C13 C14 C15 111.0(14) . . ? C13 C14 H14 124.5 . . ? C15 C14 H14 124.5 . . ? N4 C15 C16 127.2(13) . . ? N4 C15 C14 106.5(13) . . ? C16 C15 C14 125.9(13) . . ? C23 C16 C15 125.1(13) . . ? C23 C16 C17 117.9(12) . . ? C15 C16 C17 117.0(12) . . ? C18 C17 C22 119.4(15) . . ? C18 C17 C16 122.8(16) . . ? C22 C17 C16 117.7(16) . . ? C17 C18 C19 121(2) . . ? C17 C18 H18 119.4 . . ? C19 C18 H18 119.4 . . ? C20 C19 C18 120(2) . . ? C20 C19 H19 119.9 . . ? C18 C19 H19 119.9 . . ? C19 C20 C21 121.3(19) . . ? C19 C20 H20 119.3 . . ? C21 C20 H20 119.3 . . ? C20 C21 C22 118(2) . . ? C20 C21 H21 120.8 . . ? C22 C21 H21 120.8 . . ? C17 C22 C21 119(2) . . ? C17 C22 H22 120.3 . . ? C21 C22 H22 120.3 . . ? N3 C23 C16 126.1(13) . . ? N3 C23 C24 107.5(12) . . ? C16 C23 C24 126.3(14) . . ? C25 C24 C23 108.9(14) . . ? C25 C24 H24 125.6 . . ? C23 C24 H24 125.6 . . ? C24 C25 C26 107.9(13) . . ? C24 C25 H25 126.0 . . ? C26 C25 H25 126.0 . . ? N3 C26 C27 126.5(13) . . ? N3 C26 C25 108.2(12) . . ? C27 C26 C25 124.9(13) . . ? C26 C27 C34 124.9(13) . . ? C26 C27 C28 118.5(13) . . ? C34 C27 C28 116.6(12) . . ? C29 C28 C33 115.8(19) . . ? C29 C28 C27 122.4(18) . . ? C33 C28 C27 122(2) . . ? C28 C29 C30 121(3) . . ? C28 C29 H29 119.7 . . ? C30 C29 H29 119.7 . . ? C31 C30 C29 121(3) . . ? C31 C30 H30 119.6 . . ? C29 C30 H30 119.6 . . ? C32 C31 C30 117(2) . . ? C32 C31 H31 121.4 . . ? C30 C31 H31 121.4 . . ? C31 C32 C33 121(4) . . ? C31 C32 H32 119.3 . . ? C33 C32 H32 119.3 . . ? C28 C33 C32 124(3) . . ? C28 C33 H33 118.0 . . ? C32 C33 H33 118.0 . . ? N2 C34 C27 126.8(13) . . ? N2 C34 C35 107.9(13) . . ? C27 C34 C35 125.3(12) . . ? C36 C35 C34 108.2(13) . . ? C36 C35 H35 125.9 . . ? C34 C35 H35 125.9 . . ? C35 C36 C37 107.3(13) . . ? C35 C36 H36 126.4 . . ? C37 C36 H36 126.4 . . ? N2 C37 C38 126.5(13) . . ? N2 C37 C36 108.4(12) . . ? C38 C37 C36 125.0(13) . . ? C37 C38 C1 125.1(13) . . ? C37 C38 C39 117.8(13) . . ? C1 C38 C39 117.1(12) . . ? C40 C39 C44 118.0(16) . . ? C40 C39 C38 120.5(16) . . ? C44 C39 C38 121.5(17) . . ? C41 C40 C39 122(2) . . ? C41 C40 H40 118.8 . . ? C39 C40 H40 118.8 . . ? C40 C41 C42 118(2) . . ? C40 C41 H41 120.8 . . ? C42 C41 H41 120.8 . . ? C43 C42 C41 119.9(19) . . ? C43 C42 H42 120.0 . . ? C41 C42 H42 120.0 . . ? C44 C43 C42 120(2) . . ? C44 C43 H43 120.0 . . ? C42 C43 H43 120.0 . . ? C43 C44 C39 121(2) . . ? C43 C44 H44 119.4 . . ? C39 C44 H44 119.4 . . ? N5 C45 C46 121(2) . . ? N5 C45 H45 119.5 . . ? C46 C45 H45 119.5 . . ? C47 C46 C45 121(2) . . ? C47 C46 H46 119.4 . . ? C45 C46 H46 119.4 . . ? C46 C47 C48 118(2) . . ? C46 C47 H47 121.1 . . ? C48 C47 H47 121.1 . . ? C53 C48 C47 120(2) . . ? C53 C48 C49 118(2) . . ? C47 C48 C49 122(2) . . ? C50 C49 C48 117(3) . . ? C50 C49 H49 121.5 . . ? C48 C49 H49 121.5 . . ? C49 C50 C51 127(3) . . ? C49 C50 H50 116.5 . . ? C51 C50 H50 116.5 . . ? C50 C51 C52 118(3) . . ? C50 C51 H51 120.9 . . ? C52 C51 H51 120.9 . . ? O1 C52 C53 121.1(16) . . ? O1 C52 C51 124(2) . . ? C53 C52 C51 115(2) . . ? O1 C52 Yb1 41.2(9) . . ? C53 C52 Yb1 86.1(11) . . ? C51 C52 Yb1 151.3(19) . . ? C48 C53 N5 121.9(19) . . ? C48 C53 C52 125(2) . . ? N5 C53 C52 113.3(16) . . ? 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 N1 C1 -30.7(13) . . . . ? N2 Yb1 N1 C1 40.0(12) . . . . ? N3 Yb1 N1 C1 104.7(12) . . . . ? N4 Yb1 N1 C1 169.9(13) . . . . ? O2 Yb1 N1 C1 -130.9(12) . . . . ? N5 Yb1 N1 C1 -90.0(13) . . . . ? C52 Yb1 N1 C1 -42.8(13) . . . . ? O1 Yb1 N1 C4 122.7(13) . . . . ? N2 Yb1 N1 C4 -166.6(14) . . . . ? N3 Yb1 N1 C4 -101.9(13) . . . . ? N4 Yb1 N1 C4 -36.7(13) . . . . ? O2 Yb1 N1 C4 22.5(17) . . . . ? N5 Yb1 N1 C4 63.4(13) . . . . ? C52 Yb1 N1 C4 110.5(14) . . . . ? O1 Yb1 N2 C37 71.4(12) . . . . ? N3 Yb1 N2 C37 -173.7(12) . . . . ? N4 Yb1 N2 C37 -107.6(12) . . . . ? N1 Yb1 N2 C37 -43.9(11) . . . . ? O2 Yb1 N2 C37 128.2(11) . . . . ? N5 Yb1 N2 C37 20.1(13) . . . . ? C52 Yb1 N2 C37 48.7(12) . . . . ? O1 Yb1 N2 C34 -73.3(12) . . . . ? N3 Yb1 N2 C34 41.6(12) . . . . ? N4 Yb1 N2 C34 107.8(12) . . . . ? N1 Yb1 N2 C34 171.4(13) . . . . ? O2 Yb1 N2 C34 -16.4(15) . . . . ? N5 Yb1 N2 C34 -124.5(12) . . . . ? C52 Yb1 N2 C34 -95.9(13) . . . . ? O1 Yb1 N3 C26 29.4(14) . . . . ? N2 Yb1 N3 C26 -41.3(12) . . . . ? N4 Yb1 N3 C26 -170.4(13) . . . . ? N1 Yb1 N3 C26 -106.1(12) . . . . ? O2 Yb1 N3 C26 103.0(13) . . . . ? N5 Yb1 N3 C26 110.2(15) . . . . ? C52 Yb1 N3 C26 26.2(15) . . . . ? O1 Yb1 N3 C23 -121.4(12) . . . . ? N2 Yb1 N3 C23 167.9(13) . . . . ? N4 Yb1 N3 C23 38.8(12) . . . . ? N1 Yb1 N3 C23 103.1(12) . . . . ? O2 Yb1 N3 C23 -47.8(12) . . . . ? N5 Yb1 N3 C23 -40.6(18) . . . . ? C52 Yb1 N3 C23 -124.6(12) . . . . ? O1 Yb1 N4 C15 80.0(19) . . . . ? N2 Yb1 N4 C15 -102.9(14) . . . . ? N3 Yb1 N4 C15 -37.3(14) . . . . ? N1 Yb1 N4 C15 -167.1(15) . . . . ? O2 Yb1 N4 C15 43.0(14) . . . . ? N5 Yb1 N4 C15 118.4(14) . . . . ? C52 Yb1 N4 C15 121.5(14) . . . . ? O1 Yb1 N4 C12 -76(2) . . . . ? N2 Yb1 N4 C12 100.9(16) . . . . ? N3 Yb1 N4 C12 166.5(16) . . . . ? N1 Yb1 N4 C12 36.7(15) . . . . ? O2 Yb1 N4 C12 -113.2(16) . . . . ? N5 Yb1 N4 C12 -37.8(16) . . . . ? C52 Yb1 N4 C12 -35(2) . . . . ? O1 Yb1 N5 C45 171(2) . . . . ? N2 Yb1 N5 C45 -133.8(19) . . . . ? N3 Yb1 N5 C45 80(2) . . . . ? N4 Yb1 N5 C45 5(2) . . . . ? N1 Yb1 N5 C45 -69(2) . . . . ? O2 Yb1 N5 C45 88(2) . . . . ? C52 Yb1 N5 C45 -173(2) . . . . ? O1 Yb1 N5 C53 -27.6(11) . . . . ? N2 Yb1 N5 C53 27.7(14) . . . . ? N3 Yb1 N5 C53 -118.2(13) . . . . ? N4 Yb1 N5 C53 166.3(12) . . . . ? N1 Yb1 N5 C53 92.1(12) . . . . ? O2 Yb1 N5 C53 -110.9(12) . . . . ? C52 Yb1 N5 C53 -11.4(11) . . . . ? N2 Yb1 O1 C52 -103.2(15) . . . . ? N3 Yb1 O1 C52 -174.0(14) . . . . ? N4 Yb1 O1 C52 74(2) . . . . ? N1 Yb1 O1 C52 -32.4(15) . . . . ? O2 Yb1 O1 C52 112.0(15) . . . . ? N5 Yb1 O1 C52 32.4(14) . . . . ? C4 N1 C1 C38 177.2(16) . . . . ? Yb1 N1 C1 C38 -25(2) . . . . ? C4 N1 C1 C2 -0.6(19) . . . . ? Yb1 N1 C1 C2 157.5(11) . . . . ? N1 C1 C2 C3 1(2) . . . . ? C38 C1 C2 C3 -176.9(16) . . . . ? C1 C2 C3 C4 -1(2) . . . . ? C1 N1 C4 C5 -176.2(17) . . . . ? Yb1 N1 C4 C5 27(3) . . . . ? C1 N1 C4 C3 0(2) . . . . ? Yb1 N1 C4 C3 -157.0(12) . . . . ? C2 C3 C4 N1 1(2) . . . . ? C2 C3 C4 C5 176.8(18) . . . . ? N1 C4 C5 C12 3(3) . . . . ? C3 C4 C5 C12 -173(2) . . . . ? N1 C4 C5 C6 -178.5(18) . . . . ? C3 C4 C5 C6 6(3) . . . . ? C12 C5 C6 C7 73(3) . . . . ? C4 C5 C6 C7 -106.4(19) . . . . ? C12 C5 C6 C11 -110(2) . . . . ? C4 C5 C6 C11 71(3) . . . . ? C11 C6 C7 C8 2(3) . . . . ? C5 C6 C7 C8 179.2(17) . . . . ? C6 C7 C8 C9 -1(3) . . . . ? C7 C8 C9 C10 0(4) . . . . ? C8 C9 C10 C11 0(5) . . . . ? C7 C6 C11 C10 -2(4) . . . . ? C5 C6 C11 C10 -179(2) . . . . ? C9 C10 C11 C6 1(5) . . . . ? C15 N4 C12 C5 173(2) . . . . ? Yb1 N4 C12 C5 -28(3) . . . . ? C15 N4 C12 C13 -2(2) . . . . ? Yb1 N4 C12 C13 157.0(14) . . . . ? C4 C5 C12 N4 -2(3) . . . . ? C6 C5 C12 N4 178.8(19) . . . . ? C4 C5 C12 C13 172(2) . . . . ? C6 C5 C12 C13 -7(3) . . . . ? N4 C12 C13 C14 2(3) . . . . ? C5 C12 C13 C14 -173(2) . . . . ? C12 C13 C14 C15 -1(3) . . . . ? C12 N4 C15 C16 -172(2) . . . . ? Yb1 N4 C15 C16 28(3) . . . . ? C12 N4 C15 C14 2(2) . . . . ? Yb1 N4 C15 C14 -158.5(14) . . . . ? C13 C14 C15 N4 -1(3) . . . . ? C13 C14 C15 C16 173(2) . . . . ? N4 C15 C16 C23 1(3) . . . . ? C14 C15 C16 C23 -172(2) . . . . ? N4 C15 C16 C17 177.9(19) . . . . ? C14 C15 C16 C17 5(3) . . . . ? C23 C16 C17 C18 63(2) . . . . ? C15 C16 C17 C18 -115(2) . . . . ? C23 C16 C17 C22 -117.7(18) . . . . ? C15 C16 C17 C22 65(2) . . . . ? C22 C17 C18 C19 2(3) . . . . ? C16 C17 C18 C19 -178.8(16) . . . . ? C17 C18 C19 C20 -1(3) . . . . ? C18 C19 C20 C21 0(4) . . . . ? C19 C20 C21 C22 1(3) . . . . ? C18 C17 C22 C21 -1(3) . . . . ? C16 C17 C22 C21 179.8(16) . . . . ? C20 C21 C22 C17 -1(3) . . . . ? C26 N3 C23 C16 175.3(17) . . . . ? Yb1 N3 C23 C16 -30(2) . . . . ? C26 N3 C23 C24 -0.1(19) . . . . ? Yb1 N3 C23 C24 154.5(11) . . . . ? C15 C16 C23 N3 0(3) . . . . ? C17 C16 C23 N3 -176.9(16) . . . . ? C15 C16 C23 C24 175.0(19) . . . . ? C17 C16 C23 C24 -2(3) . . . . ? N3 C23 C24 C25 2(2) . . . . ? C16 C23 C24 C25 -173.8(18) . . . . ? C23 C24 C25 C26 -2(2) . . . . ? C23 N3 C26 C27 -175.4(17) . . . . ? Yb1 N3 C26 C27 30(2) . . . . ? C23 N3 C26 C25 -1.3(19) . . . . ? Yb1 N3 C26 C25 -156.2(12) . . . . ? C24 C25 C26 N3 2(2) . . . . ? C24 C25 C26 C27 176.5(18) . . . . ? N3 C26 C27 C34 3(3) . . . . ? C25 C26 C27 C34 -170.4(18) . . . . ? N3 C26 C27 C28 -178.4(17) . . . . ? C25 C26 C27 C28 8(3) . . . . ? C26 C27 C28 C29 -99(3) . . . . ? C34 C27 C28 C29 80(3) . . . . ? C26 C27 C28 C33 86(3) . . . . ? C34 C27 C28 C33 -95(3) . . . . ? C33 C28 C29 C30 -4(5) . . . . ? C27 C28 C29 C30 -179(2) . . . . ? C28 C29 C30 C31 1(5) . . . . ? C29 C30 C31 C32 3(6) . . . . ? C30 C31 C32 C33 -4(7) . . . . ? C29 C28 C33 C32 3(7) . . . . ? C27 C28 C33 C32 178(4) . . . . ? C31 C32 C33 C28 1(9) . . . . ? C37 N2 C34 C27 179.6(17) . . . . ? Yb1 N2 C34 C27 -32(2) . . . . ? C37 N2 C34 C35 -2(2) . . . . ? Yb1 N2 C34 C35 147.2(12) . . . . ? C26 C27 C34 N2 -1(3) . . . . ? C28 C27 C34 N2 179.6(17) . . . . ? C26 C27 C34 C35 180.0(18) . . . . ? C28 C27 C34 C35 1(3) . . . . ? N2 C34 C35 C36 2(2) . . . . ? C27 C34 C35 C36 -178.8(18) . . . . ? C34 C35 C36 C37 -2(2) . . . . ? C34 N2 C37 C38 -177.1(17) . . . . ? Yb1 N2 C37 C38 34(2) . . . . ? C34 N2 C37 C36 0.4(19) . . . . ? Yb1 N2 C37 C36 -148.5(11) . . . . ? C35 C36 C37 N2 1(2) . . . . ? C35 C36 C37 C38 178.7(18) . . . . ? N2 C37 C38 C1 3(3) . . . . ? C36 C37 C38 C1 -174.1(17) . . . . ? N2 C37 C38 C39 179.3(16) . . . . ? C36 C37 C38 C39 2(3) . . . . ? N1 C1 C38 C37 -8(3) . . . . ? C2 C1 C38 C37 169.4(17) . . . . ? N1 C1 C38 C39 175.6(16) . . . . ? C2 C1 C38 C39 -7(2) . . . . ? C37 C38 C39 C40 -70(2) . . . . ? C1 C38 C39 C40 106.3(18) . . . . ? C37 C38 C39 C44 109.4(18) . . . . ? C1 C38 C39 C44 -74(2) . . . . ? C44 C39 C40 C41 -1(3) . . . . ? C38 C39 C40 C41 178.3(16) . . . . ? C39 C40 C41 C42 1(3) . . . . ? C40 C41 C42 C43 -2(3) . . . . ? C41 C42 C43 C44 4(3) . . . . ? C42 C43 C44 C39 -4(3) . . . . ? C40 C39 C44 C43 3(3) . . . . ? C38 C39 C44 C43 -176.7(17) . . . . ? C53 N5 C45 C46 -1(3) . . . . ? Yb1 N5 C45 C46 159.3(18) . . . . ? N5 C45 C46 C47 -5(4) . . . . ? C45 C46 C47 C48 6(4) . . . . ? C46 C47 C48 C53 -3(4) . . . . ? C46 C47 C48 C49 177(3) . . . . ? C53 C48 C49 C50 -1(4) . . . . ? C47 C48 C49 C50 180(3) . . . . ? C48 C49 C50 C51 2(5) . . . . ? C49 C50 C51 C52 0(5) . . . . ? Yb1 O1 C52 C53 -36(3) . . . . ? Yb1 O1 C52 C51 146.7(19) . . . . ? C50 C51 C52 O1 174(2) . . . . ? C50 C51 C52 C53 -3(3) . . . . ? C50 C51 C52 Yb1 -137(3) . . . . ? N2 Yb1 C52 O1 72.8(14) . . . . ? N3 Yb1 C52 O1 7.8(18) . . . . ? N4 Yb1 C52 O1 -143.0(14) . . . . ? N1 Yb1 C52 O1 150.0(14) . . . . ? O2 Yb1 C52 O1 -65.5(14) . . . . ? N5 Yb1 C52 O1 -138.9(17) . . . . ? O1 Yb1 C52 C53 150(2) . . . . ? N2 Yb1 C52 C53 -137.4(12) . . . . ? N3 Yb1 C52 C53 157.6(10) . . . . ? N4 Yb1 C52 C53 6.8(17) . . . . ? N1 Yb1 C52 C53 -60.2(12) . . . . ? O2 Yb1 C52 C53 84.3(12) . . . . ? N5 Yb1 C52 C53 10.9(10) . . . . ? O1 Yb1 C52 C51 -71(4) . . . . ? N2 Yb1 C52 C51 2(4) . . . . ? N3 Yb1 C52 C51 -64(4) . . . . ? N4 Yb1 C52 C51 146(3) . . . . ? N1 Yb1 C52 C51 79(4) . . . . ? O2 Yb1 C52 C51 -137(4) . . . . ? N5 Yb1 C52 C51 150(4) . . . . ? C47 C48 C53 N5 -3(3) . . . . ? C49 C48 C53 N5 178(2) . . . . ? C47 C48 C53 C52 177(2) . . . . ? C49 C48 C53 C52 -3(3) . . . . ? C45 N5 C53 C48 4(3) . . . . ? Yb1 N5 C53 C48 -160.1(16) . . . . ? C45 N5 C53 C52 -175(2) . . . . ? Yb1 N5 C53 C52 21(2) . . . . ? O1 C52 C53 C48 -173(2) . . . . ? C51 C52 C53 C48 5(3) . . . . ? Yb1 C52 C53 C48 165(2) . . . . ? O1 C52 C53 N5 7(3) . . . . ? C51 C52 C53 N5 -175.8(19) . . . . ? Yb1 C52 C53 N5 -16.2(16) . . . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 1.149 _refine_diff_density_min -3.008 _refine_diff_density_rms 0.189 # start Validation Reply Form _vrf_PUBL004_GLOBAL ; PROBLEM: SHELXL Second Parameter in WGHT unusually Large. 124.00 RESPONSE: ... ; _vrf_PLAT213_p21c ; PROBLEM: Atom C32 has ADP max/min Ratio ............. 5.40 prola RESPONSE: disordered... ; _vrf_PLAT220_p21c ; PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 6.82 Ratio RESPONSE: disordered... ; _vrf_PLAT222_p21c ; PROBLEM: Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.13 Ratio RESPONSE: disordered... ; _vrf_PLAT241_p21c ; PROBLEM: Check High Ueq as Compared to Neighbors for C32 RESPONSE: disordered... ; _vrf_PLAT242_p21c ; PROBLEM: Check Low Ueq as Compared to Neighbors for C28 RESPONSE: disordered... ; _vrf_PLAT331_p21c ; PROBLEM: Small Average Phenyl C-C Dist. C28 -C33 1.32 Ang. RESPONSE: disordered... ; # end Validation Reply Form