# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Xufeng Ni' _publ_contact_author_email liangzhenhua@zju.edu.cn _publ_author_name 'Xufeng Ni' data_110425_yb2 _database_code_depnum_ccdc_archive 'CCDC 837472' #TrackingRef '6533_web_deposit_cif_file_0_zhenhualiang_1312097542.YBb2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C86 H124 N4 Na O8 Y' _chemical_formula_sum 'C86 H124 N4 Na O8 Y' _chemical_formula_weight 1453.79 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' Na Na 0.0362 0.0249 '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' Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-c 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 32.5870(14) _cell_length_b 12.7586(5) _cell_length_c 27.7173(13) _cell_angle_alpha 90.00 _cell_angle_beta 117.313(6) _cell_angle_gamma 90.00 _cell_volume 10239.1(8) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5739 _cell_measurement_theta_min 3.2806 _cell_measurement_theta_max 29.2237 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.943 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3128 _exptl_absorpt_coefficient_mu 0.618 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8460 _exptl_absorpt_correction_T_max 0.9240 _exptl_absorpt_process_details ; CrysAlis PRO (Oxford Diffraction, 2010) ; _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 'Xcalibur, Atlas, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.3592 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24944 _diffrn_reflns_av_R_equivalents 0.0560 _diffrn_reflns_av_sigmaI/netI 0.0901 _diffrn_reflns_limit_h_min -39 _diffrn_reflns_limit_h_max 36 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 3.29 _diffrn_reflns_theta_max 25.35 _reflns_number_total 9350 _reflns_number_gt 5965 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement 'CrysAlis PRO (Oxford Diffraction, 2010)' _computing_data_collection 'CrysAlis PRO' _computing_data_reduction 'CrysAlis PRO' _computing_molecular_graphics 'OLEX2 (Dolomanov et al., 2009)' _computing_publication_material OLEX2 _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.1251P)^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 9350 _refine_ls_number_parameters 464 _refine_ls_number_restraints 240 _refine_ls_R_factor_all 0.1094 _refine_ls_R_factor_gt 0.0702 _refine_ls_wR_factor_ref 0.2080 _refine_ls_wR_factor_gt 0.1875 _refine_ls_goodness_of_fit_ref 0.980 _refine_ls_restrained_S_all 0.976 _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 Y1 Y 0.5000 0.90843(4) 0.7500 0.03276(19) Uani 1 2 d S . . Na1 Na 0.5000 1.18249(19) 0.7500 0.0600(6) Uani 1 2 d S . . O1 O 0.54361(8) 0.7997(2) 0.81039(10) 0.0416(6) Uani 1 1 d . . . O2 O 0.44930(8) 1.0381(2) 0.72095(10) 0.0403(6) Uani 1 1 d . . . O3 O 0.31257(9) 0.8372(2) 0.81295(12) 0.0578(8) Uani 1 1 d . . . O4 O 0.47048(15) 1.2919(3) 0.7934(2) 0.1036(14) Uani 1 1 d . . . N1 N 0.46704(9) 0.9062(2) 0.81808(12) 0.0356(7) Uani 1 1 d . . . N2 N 0.36976(11) 0.7280(3) 0.80631(15) 0.0544(9) Uani 1 1 d . . . C1 C 0.36863(13) 1.0873(3) 0.67392(17) 0.0492(10) Uani 1 1 d U . . C2 C 0.32857(14) 1.1064(4) 0.6794(2) 0.0610(13) Uani 1 1 d U . . H2 H 0.3022 1.1283 0.6489 0.073 Uiso 1 1 calc R . . C3 C 0.32608(15) 1.0947(4) 0.7272(2) 0.0716(11) Uani 1 1 d U . . C4 C 0.36831(18) 1.0980(5) 0.6182(2) 0.0781(9) Uani 1 1 d U . . C5 C 0.43134(12) 0.8237(3) 0.80032(15) 0.0392(9) Uani 1 1 d U . . H5B H 0.4451 0.7596 0.7955 0.047 Uiso 1 1 calc R . . H5A H 0.4070 0.8434 0.7649 0.047 Uiso 1 1 calc R . . C6 C 0.40837(12) 1.0547(3) 0.72079(16) 0.0396(9) Uani 1 1 d U . . C7 C 0.36556(14) 1.0620(3) 0.77226(19) 0.0548(12) Uani 1 1 d U . . H7 H 0.3648 1.0534 0.8052 0.066 Uiso 1 1 calc R . . C8 C 0.44822(13) 1.0104(3) 0.82011(15) 0.0426(9) Uani 1 1 d U . . H8B H 0.4721 1.0624 0.8274 0.051 Uiso 1 1 calc R . . H8A H 0.4409 1.0115 0.8503 0.051 Uiso 1 1 calc R . . C9 C 0.40887(13) 0.7988(4) 0.83656(17) 0.0512(11) Uani 1 1 d U . . H9B H 0.4310 0.7654 0.8698 0.061 Uiso 1 1 calc R . . H9A H 0.3981 0.8627 0.8460 0.061 Uiso 1 1 calc R . . C10 C 0.40585(12) 1.0419(3) 0.76949(16) 0.0428(9) Uani 1 1 d U . . C11 C 0.36368(16) 0.6468(4) 0.8396(2) 0.0655(13) Uani 1 1 d U . . H11B H 0.3937 0.6197 0.8649 0.079 Uiso 1 1 calc R . . H11A H 0.3460 0.5895 0.8164 0.079 Uiso 1 1 calc R . . C12 C 0.31529(12) 0.7802(3) 0.85682(17) 0.0467(10) Uani 1 1 d U . . C13 C 0.33929(13) 0.6863(3) 0.87104(18) 0.0508(11) Uani 1 1 d U . . C14 C 0.29334(12) 0.8209(4) 0.88625(16) 0.0480(10) Uani 1 1 d U . . C15 C 0.33990(15) 0.6291(4) 0.91349(19) 0.0585(12) Uani 1 1 d U . . H15 H 0.3559 0.5660 0.9230 0.070 Uiso 1 1 calc R . . C16 C 0.32730(14) 0.7830(4) 0.77804(18) 0.0587(12) Uani 1 1 d . . . H16A H 0.3035 0.7335 0.7559 0.070 Uiso 1 1 calc R . . H16B H 0.3305 0.8335 0.7538 0.070 Uiso 1 1 calc R . . C17 C 0.31753(18) 0.6626(5) 0.9422(2) 0.0742(11) Uani 1 1 d U . . C18 C 0.28166(15) 1.1185(4) 0.7299(2) 0.0745(11) Uani 1 1 d U . . H18C H 0.2863 1.1776 0.7533 0.112 Uiso 1 1 calc R . . H18B H 0.2728 1.0587 0.7440 0.112 Uiso 1 1 calc R . . H18A H 0.2577 1.1344 0.6942 0.112 Uiso 1 1 calc R . . C19 C 0.29484(14) 0.7585(4) 0.92773(18) 0.0570(12) Uani 1 1 d U . . H19 H 0.2798 0.7820 0.9472 0.068 Uiso 1 1 calc R . . C20 C 0.26857(18) 0.9272(5) 0.8728(2) 0.0772(8) Uani 1 1 d U . . C21 C 0.22718(17) 0.9221(5) 0.8153(2) 0.0790(10) Uani 1 1 d U . . H21A H 0.2381 0.9064 0.7893 0.118 Uiso 1 1 calc R . . H21C H 0.2116 0.9885 0.8066 0.118 Uiso 1 1 calc R . . H21B H 0.2062 0.8684 0.8143 0.118 Uiso 1 1 calc R . . C22 C 0.31843(19) 0.6005(5) 0.9883(2) 0.0779(11) Uani 1 1 d U . . H22A H 0.3185 0.5271 0.9809 0.117 Uiso 1 1 calc R . . H22B H 0.2916 0.6169 0.9928 0.117 Uiso 1 1 calc R . . H22C H 0.3457 0.6177 1.0211 0.117 Uiso 1 1 calc R . . C23 C 0.24976(18) 0.9549(5) 0.9127(2) 0.0780(9) Uani 1 1 d U . . H23B H 0.2362 1.0235 0.9045 0.117 Uiso 1 1 calc R . . H23C H 0.2745 0.9539 0.9491 0.117 Uiso 1 1 calc R . . H23A H 0.2268 0.9045 0.9095 0.117 Uiso 1 1 calc R . . C24 C 0.30232(18) 1.0124(5) 0.8769(2) 0.0803(10) Uani 1 1 d U . . H24A H 0.3138 0.9990 0.8512 0.121 Uiso 1 1 calc R . . H24C H 0.3276 1.0132 0.9129 0.121 Uiso 1 1 calc R . . H24B H 0.2870 1.0791 0.8692 0.121 Uiso 1 1 calc R . . C25 C 0.37368(18) 0.9889(5) 0.5992(2) 0.0788(10) Uani 1 1 d U . . H25A H 0.3475 0.9467 0.5937 0.118 Uiso 1 1 calc R . . H25C H 0.4013 0.9569 0.6263 0.118 Uiso 1 1 calc R . . H25B H 0.3756 0.9944 0.5658 0.118 Uiso 1 1 calc R . . C26 C 0.40702(17) 1.1686(5) 0.6214(2) 0.0782(10) Uani 1 1 d U . . H26B H 0.4360 1.1328 0.6402 0.117 Uiso 1 1 calc R . . H26C H 0.4076 1.2316 0.6406 0.117 Uiso 1 1 calc R . . H26A H 0.4019 1.1860 0.5853 0.117 Uiso 1 1 calc R . . C27 C 0.32312(17) 1.1443(5) 0.5750(2) 0.0816(10) Uani 1 1 d U . . H27B H 0.3250 1.1525 0.5416 0.122 Uiso 1 1 calc R . . H27C H 0.3179 1.2113 0.5869 0.122 Uiso 1 1 calc R . . H27A H 0.2980 1.0980 0.5693 0.122 Uiso 1 1 calc R . . C28 C 0.50524(12) 0.8853(3) 0.87368(15) 0.0441(10) Uani 1 1 d U . . H28B H 0.4935 0.8970 0.8997 0.053 Uiso 1 1 calc R . . H28A H 0.5295 0.9362 0.8812 0.053 Uiso 1 1 calc R . . C29 C 0.4226(2) 1.3161(5) 0.7707(3) 0.108(2) Uani 1 1 d U . . H29A H 0.4043 1.2529 0.7575 0.129 Uiso 1 1 calc R . . H29B H 0.4139 1.3645 0.7406 0.129 Uiso 1 1 calc R . . C30 C 0.4938(3) 1.3526(9) 0.8403(4) 0.166(4) Uani 1 1 d U . . H30B H 0.5126 1.4048 0.8343 0.199 Uiso 1 1 calc R . . H30A H 0.5141 1.3082 0.8702 0.199 Uiso 1 1 calc R . . C31 C 0.4604(4) 1.4044(10) 0.8540(4) 0.187(5) Uani 1 1 d U . . H31B H 0.4619 1.4799 0.8511 0.225 Uiso 1 1 calc R . . H31A H 0.4662 1.3867 0.8906 0.225 Uiso 1 1 calc R . . C32 C 0.4146(4) 1.3632(10) 0.8132(6) 0.183(5) Uani 1 1 d U . . H32A H 0.4031 1.3114 0.8297 0.220 Uiso 1 1 calc R . . H32B H 0.3922 1.4196 0.7988 0.220 Uiso 1 1 calc R . . C33 C 0.54709(11) 0.7418(3) 0.85194(15) 0.0401(9) Uani 1 1 d U . . C34 C 0.52619(12) 0.7781(3) 0.88320(15) 0.0434(10) Uani 1 1 d U . . C35 C 0.57150(12) 0.6456(3) 0.86635(16) 0.0452(10) Uani 1 1 d U . . C36 C 0.54892(17) 0.6220(5) 0.9385(2) 0.0724(11) Uani 1 1 d U . . C37 C 0.52702(13) 0.7180(4) 0.92561(16) 0.0521(11) Uani 1 1 d U . . H37 H 0.5126 0.7429 0.9455 0.063 Uiso 1 1 calc R . . C38 C 0.57135(14) 0.5898(4) 0.90905(19) 0.0573(12) Uani 1 1 d U . . H38 H 0.5873 0.5266 0.9186 0.069 Uiso 1 1 calc R . . C39 C 0.59816(16) 0.6075(4) 0.8365(2) 0.0638(7) Uani 1 1 d U . . C40 C 0.56433(16) 0.5874(4) 0.77646(19) 0.0647(8) Uani 1 1 d U . . H40C H 0.5814 0.5726 0.7568 0.097 Uiso 1 1 calc R . . H40B H 0.5455 0.6485 0.7614 0.097 Uiso 1 1 calc R . . H40A H 0.5450 0.5287 0.7738 0.097 Uiso 1 1 calc R . . C41 C 0.62400(16) 0.5050(4) 0.8598(2) 0.0671(9) Uani 1 1 d U . . H41A H 0.6024 0.4518 0.8578 0.101 Uiso 1 1 calc R . . H41C H 0.6463 0.5155 0.8970 0.101 Uiso 1 1 calc R . . H41B H 0.6395 0.4834 0.8393 0.101 Uiso 1 1 calc R . . C42 C 0.63392(15) 0.6891(4) 0.8410(2) 0.0643(8) Uani 1 1 d U . . H42A H 0.6501 0.6651 0.8217 0.096 Uiso 1 1 calc R . . H42C H 0.6554 0.6994 0.8785 0.096 Uiso 1 1 calc R . . H42B H 0.6187 0.7541 0.8257 0.096 Uiso 1 1 calc R . . C43 C 0.54945(18) 0.5560(5) 0.9842(2) 0.0758(11) Uani 1 1 d U . . H43A H 0.5285 0.4983 0.9693 0.114 Uiso 1 1 calc R . . H43B H 0.5401 0.5982 1.0061 0.114 Uiso 1 1 calc R . . H43C H 0.5801 0.5298 1.0061 0.114 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 Y1 0.0328(3) 0.0345(3) 0.0343(3) 0.000 0.0182(2) 0.000 Na1 0.0685(15) 0.0445(15) 0.0767(17) 0.000 0.0417(13) 0.000 O1 0.0447(14) 0.0431(16) 0.0442(15) 0.0133(13) 0.0266(11) 0.0131(12) O2 0.0385(14) 0.0437(17) 0.0430(14) 0.0056(12) 0.0224(11) 0.0059(11) O3 0.0558(17) 0.064(2) 0.0682(19) 0.0152(17) 0.0414(15) 0.0135(14) O4 0.109(3) 0.088(3) 0.139(4) -0.033(3) 0.078(3) -0.007(3) N1 0.0372(16) 0.0366(18) 0.0369(16) 0.0032(14) 0.0203(13) 0.0096(14) N2 0.050(2) 0.058(3) 0.066(2) -0.009(2) 0.0356(17) -0.0054(17) C1 0.045(2) 0.047(3) 0.048(2) 0.009(2) 0.0146(18) 0.0095(19) C2 0.040(2) 0.062(3) 0.072(3) 0.017(2) 0.018(2) 0.015(2) C3 0.0485(19) 0.084(3) 0.091(3) 0.026(2) 0.0389(19) 0.0250(18) C4 0.0728(17) 0.096(2) 0.0586(16) 0.0140(16) 0.0237(13) 0.0193(16) C5 0.037(2) 0.043(2) 0.043(2) -0.0025(18) 0.0227(16) 0.0048(16) C6 0.038(2) 0.035(2) 0.050(2) 0.0007(18) 0.0229(17) 0.0048(16) C7 0.055(3) 0.050(3) 0.067(3) 0.017(2) 0.035(2) 0.018(2) C8 0.048(2) 0.044(3) 0.040(2) 0.0030(19) 0.0236(17) 0.0089(18) C9 0.047(2) 0.061(3) 0.055(2) -0.002(2) 0.0313(19) -0.002(2) C10 0.041(2) 0.036(2) 0.054(2) 0.006(2) 0.0241(18) 0.0104(17) C11 0.066(3) 0.051(3) 0.096(4) 0.003(3) 0.051(3) 0.000(2) C12 0.036(2) 0.050(3) 0.054(2) 0.004(2) 0.0206(17) -0.0051(18) C13 0.040(2) 0.045(3) 0.069(3) -0.003(2) 0.027(2) -0.0060(19) C14 0.035(2) 0.060(3) 0.048(2) 0.000(2) 0.0177(17) -0.0004(18) C15 0.055(3) 0.051(3) 0.063(3) 0.012(2) 0.022(2) 0.001(2) C16 0.051(3) 0.073(3) 0.060(3) 0.000(3) 0.032(2) -0.004(2) C17 0.083(3) 0.081(3) 0.061(2) 0.015(2) 0.035(2) 0.003(2) C18 0.0506(19) 0.086(3) 0.092(3) 0.026(2) 0.0378(19) 0.0252(18) C19 0.050(2) 0.069(3) 0.054(3) -0.002(3) 0.026(2) -0.003(2) C20 0.0733(18) 0.079(2) 0.0886(19) 0.0095(17) 0.0455(15) 0.0196(14) C21 0.0739(19) 0.081(2) 0.089(2) 0.0106(18) 0.0432(16) 0.0208(16) C22 0.086(3) 0.083(3) 0.064(2) 0.015(2) 0.033(2) 0.003(2) C23 0.0747(19) 0.080(2) 0.089(2) 0.0090(18) 0.0456(16) 0.0205(16) C24 0.0761(19) 0.080(2) 0.091(2) 0.0092(18) 0.0438(16) 0.0177(16) C25 0.0732(18) 0.096(2) 0.0589(17) 0.0114(17) 0.0228(15) 0.0190(17) C26 0.0740(18) 0.096(2) 0.0592(17) 0.0154(17) 0.0256(15) 0.0176(17) C27 0.0748(19) 0.098(2) 0.0607(17) 0.0151(17) 0.0216(15) 0.0204(17) C28 0.038(2) 0.058(3) 0.036(2) 0.0040(19) 0.0167(16) 0.0095(17) C29 0.106(5) 0.063(4) 0.158(7) -0.006(4) 0.064(5) 0.000(3) C30 0.129(7) 0.182(9) 0.161(8) -0.081(8) 0.045(6) 0.014(6) C31 0.179(10) 0.240(13) 0.161(9) -0.082(9) 0.094(8) 0.023(9) C32 0.167(9) 0.197(11) 0.260(13) -0.067(11) 0.161(10) -0.032(8) C33 0.0335(19) 0.045(2) 0.044(2) 0.006(2) 0.0191(16) 0.0039(17) C34 0.038(2) 0.053(3) 0.041(2) 0.009(2) 0.0192(16) 0.0091(18) C35 0.036(2) 0.049(3) 0.050(2) 0.013(2) 0.0197(17) 0.0084(18) C36 0.075(2) 0.083(3) 0.074(2) 0.039(2) 0.048(2) 0.021(2) C37 0.047(2) 0.071(3) 0.041(2) 0.014(2) 0.0222(18) 0.012(2) C38 0.051(2) 0.059(3) 0.066(3) 0.027(3) 0.031(2) 0.017(2) C39 0.0608(15) 0.0628(17) 0.0795(17) 0.0159(14) 0.0421(13) 0.0187(12) C40 0.0624(16) 0.0621(18) 0.0794(18) 0.0147(16) 0.0409(14) 0.0187(14) C41 0.0637(17) 0.0641(18) 0.0821(18) 0.0161(16) 0.0409(14) 0.0207(14) C42 0.0601(16) 0.0644(18) 0.0799(18) 0.0162(15) 0.0420(14) 0.0167(13) C43 0.078(2) 0.085(3) 0.077(2) 0.039(2) 0.046(2) 0.021(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 Y1 O1 2.136(2) 2_656 ? Y1 O1 2.136(2) . ? Y1 O2 2.212(2) . ? Y1 O2 2.212(2) 2_656 ? Y1 N1 2.564(3) . ? Y1 N1 2.564(3) 2_656 ? Y1 Na1 3.497(2) . ? Na1 O4 2.320(4) . ? Na1 O4 2.320(4) 2_656 ? Na1 O2 2.356(3) 2_656 ? Na1 O2 2.356(3) . ? O1 C33 1.328(4) . ? O2 C6 1.348(4) . ? O3 C12 1.384(5) . ? O3 C16 1.439(5) . ? O4 C30 1.400(9) . ? O4 C29 1.424(7) . ? N1 C5 1.476(5) . ? N1 C8 1.476(5) . ? N1 C28 1.495(5) . ? N2 C16 1.423(5) . ? N2 C11 1.460(6) . ? N2 C9 1.470(5) . ? C1 C2 1.403(6) . ? C1 C6 1.412(5) . ? C1 C4 1.547(7) . ? C2 C3 1.372(7) . ? C2 H2 0.9300 . ? C3 C7 1.383(6) . ? C3 C18 1.514(6) . ? C4 C26 1.519(8) . ? C4 C25 1.526(8) . ? C4 C27 1.527(7) . ? C5 C9 1.524(5) . ? C5 H5B 0.9700 . ? C5 H5A 0.9700 . ? C6 C10 1.399(5) . ? C7 C10 1.374(5) . ? C7 H7 0.9300 . ? C8 C10 1.503(5) . ? C8 H8B 0.9700 . ? C8 H8A 0.9700 . ? C9 H9B 0.9700 . ? C9 H9A 0.9700 . ? C11 C13 1.510(6) . ? C11 H11B 0.9700 . ? C11 H11A 0.9700 . ? C12 C13 1.385(6) . ? C12 C14 1.408(6) . ? C13 C15 1.377(6) . ? C14 C19 1.381(6) . ? C14 C20 1.535(7) . ? C15 C17 1.370(7) . ? C15 H15 0.9300 . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 C19 1.390(7) . ? C17 C22 1.494(7) . ? C18 H18C 0.9600 . ? C18 H18B 0.9600 . ? C18 H18A 0.9600 . ? C19 H19 0.9300 . ? C20 C24 1.512(8) . ? C20 C23 1.532(7) . ? C20 C21 1.545(8) . ? C21 H21A 0.9600 . ? C21 H21C 0.9600 . ? C21 H21B 0.9600 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C23 H23A 0.9600 . ? C24 H24A 0.9600 . ? C24 H24C 0.9600 . ? C24 H24B 0.9600 . ? C25 H25A 0.9600 . ? C25 H25C 0.9600 . ? C25 H25B 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C26 H26A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C27 H27A 0.9600 . ? C28 C34 1.497(6) . ? C28 H28B 0.9700 . ? C28 H28A 0.9700 . ? C29 C32 1.448(11) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 C31 1.465(11) . ? C30 H30B 0.9700 . ? C30 H30A 0.9700 . ? C31 C32 1.496(13) . ? C31 H31B 0.9700 . ? C31 H31A 0.9700 . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C33 C34 1.404(5) . ? C33 C35 1.417(6) . ? C34 C37 1.393(6) . ? C35 C38 1.383(6) . ? C35 C39 1.528(6) . ? C36 C37 1.380(7) . ? C36 C38 1.383(7) . ? C36 C43 1.515(7) . ? C37 H37 0.9300 . ? C38 H38 0.9300 . ? C39 C42 1.524(7) . ? C39 C41 1.529(6) . ? C39 C40 1.539(7) . ? C40 H40C 0.9600 . ? C40 H40B 0.9600 . ? C40 H40A 0.9600 . ? C41 H41A 0.9600 . ? C41 H41C 0.9600 . ? C41 H41B 0.9600 . ? C42 H42A 0.9600 . ? C42 H42C 0.9600 . ? C42 H42B 0.9600 . ? C43 H43A 0.9600 . ? C43 H43B 0.9600 . ? C43 H43C 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Y1 O1 98.99(15) 2_656 . ? O1 Y1 O2 94.77(10) 2_656 . ? O1 Y1 O2 152.64(9) . . ? O1 Y1 O2 152.64(9) 2_656 2_656 ? O1 Y1 O2 94.78(10) . 2_656 ? O2 Y1 O2 83.21(13) . 2_656 ? O1 Y1 N1 102.51(9) 2_656 . ? O1 Y1 N1 76.64(9) . . ? O2 Y1 N1 77.35(9) . . ? O2 Y1 N1 103.62(9) 2_656 . ? O1 Y1 N1 76.65(9) 2_656 2_656 ? O1 Y1 N1 102.52(9) . 2_656 ? O2 Y1 N1 103.62(9) . 2_656 ? O2 Y1 N1 77.35(9) 2_656 2_656 ? N1 Y1 N1 178.74(14) . 2_656 ? O1 Y1 Na1 130.51(7) 2_656 . ? O1 Y1 Na1 130.51(7) . . ? O2 Y1 Na1 41.60(7) . . ? O2 Y1 Na1 41.60(7) 2_656 . ? N1 Y1 Na1 90.63(7) . . ? N1 Y1 Na1 90.63(7) 2_656 . ? O4 Na1 O4 106.0(3) . 2_656 ? O4 Na1 O2 133.32(14) . 2_656 ? O4 Na1 O2 104.79(12) 2_656 2_656 ? O4 Na1 O2 104.79(13) . . ? O4 Na1 O2 133.31(14) 2_656 . ? O2 Na1 O2 77.12(14) 2_656 . ? O4 Na1 Y1 127.00(12) . . ? O4 Na1 Y1 127.00(12) 2_656 . ? O2 Na1 Y1 38.56(7) 2_656 . ? O2 Na1 Y1 38.56(7) . . ? C33 O1 Y1 143.3(2) . . ? C6 O2 Y1 133.7(2) . . ? C6 O2 Na1 114.5(2) . . ? Y1 O2 Na1 99.84(9) . . ? C12 O3 C16 115.5(3) . . ? C30 O4 C29 108.0(5) . . ? C30 O4 Na1 129.5(4) . . ? C29 O4 Na1 122.2(4) . . ? C5 N1 C8 112.2(3) . . ? C5 N1 C28 111.9(3) . . ? C8 N1 C28 106.6(3) . . ? C5 N1 Y1 107.1(2) . . ? C8 N1 Y1 109.9(2) . . ? C28 N1 Y1 109.2(2) . . ? C16 N2 C11 108.5(3) . . ? C16 N2 C9 112.4(4) . . ? C11 N2 C9 114.1(4) . . ? C2 C1 C6 117.2(4) . . ? C2 C1 C4 120.9(4) . . ? C6 C1 C4 121.9(4) . . ? C3 C2 C1 123.8(4) . . ? C3 C2 H2 118.1 . . ? C1 C2 H2 118.1 . . ? C2 C3 C7 117.5(4) . . ? C2 C3 C18 120.5(4) . . ? C7 C3 C18 122.0(5) . . ? C26 C4 C25 109.8(5) . . ? C26 C4 C27 107.0(5) . . ? C25 C4 C27 107.7(4) . . ? C26 C4 C1 111.7(4) . . ? C25 C4 C1 108.3(4) . . ? C27 C4 C1 112.3(4) . . ? N1 C5 C9 118.2(3) . . ? N1 C5 H5B 107.8 . . ? C9 C5 H5B 107.8 . . ? N1 C5 H5A 107.8 . . ? C9 C5 H5A 107.8 . . ? H5B C5 H5A 107.1 . . ? O2 C6 C10 118.3(3) . . ? O2 C6 C1 122.5(4) . . ? C10 C6 C1 119.1(3) . . ? C10 C7 C3 121.5(4) . . ? C10 C7 H7 119.3 . . ? C3 C7 H7 119.3 . . ? N1 C8 C10 115.2(3) . . ? N1 C8 H8B 108.5 . . ? C10 C8 H8B 108.5 . . ? N1 C8 H8A 108.5 . . ? C10 C8 H8A 108.5 . . ? H8B C8 H8A 107.5 . . ? N2 C9 C5 107.8(3) . . ? N2 C9 H9B 110.2 . . ? C5 C9 H9B 110.2 . . ? N2 C9 H9A 110.2 . . ? C5 C9 H9A 110.2 . . ? H9B C9 H9A 108.5 . . ? C7 C10 C6 120.8(4) . . ? C7 C10 C8 119.3(4) . . ? C6 C10 C8 119.8(3) . . ? N2 C11 C13 112.8(4) . . ? N2 C11 H11B 109.0 . . ? C13 C11 H11B 109.0 . . ? N2 C11 H11A 109.0 . . ? C13 C11 H11A 109.0 . . ? H11B C11 H11A 107.8 . . ? O3 C12 C13 120.3(4) . . ? O3 C12 C14 118.0(4) . . ? C13 C12 C14 121.6(4) . . ? C15 C13 C12 119.1(4) . . ? C15 C13 C11 120.7(4) . . ? C12 C13 C11 120.2(4) . . ? C19 C14 C12 115.9(4) . . ? C19 C14 C20 121.8(4) . . ? C12 C14 C20 122.3(4) . . ? C17 C15 C13 121.8(5) . . ? C17 C15 H15 119.1 . . ? C13 C15 H15 119.1 . . ? N2 C16 O3 114.0(3) . . ? N2 C16 H16A 108.8 . . ? O3 C16 H16A 108.8 . . ? N2 C16 H16B 108.8 . . ? O3 C16 H16B 108.8 . . ? H16A C16 H16B 107.6 . . ? C15 C17 C19 117.5(5) . . ? C15 C17 C22 121.7(5) . . ? C19 C17 C22 120.8(5) . . ? C3 C18 H18C 109.5 . . ? C3 C18 H18B 109.5 . . ? H18C C18 H18B 109.5 . . ? C3 C18 H18A 109.5 . . ? H18C C18 H18A 109.5 . . ? H18B C18 H18A 109.5 . . ? C14 C19 C17 123.9(5) . . ? C14 C19 H19 118.0 . . ? C17 C19 H19 118.0 . . ? C24 C20 C23 107.3(5) . . ? C24 C20 C14 109.5(4) . . ? C23 C20 C14 111.6(4) . . ? C24 C20 C21 111.6(5) . . ? C23 C20 C21 107.8(4) . . ? C14 C20 C21 109.1(5) . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? H21C C21 H21B 109.5 . . ? C17 C22 H22A 109.5 . . ? C17 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C17 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C20 C23 H23B 109.5 . . ? C20 C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C20 C23 H23A 109.5 . . ? H23B C23 H23A 109.5 . . ? H23C C23 H23A 109.5 . . ? C20 C24 H24A 109.5 . . ? C20 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? C20 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? H24C C24 H24B 109.5 . . ? C4 C25 H25A 109.5 . . ? C4 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? C4 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? H25C C25 H25B 109.5 . . ? C4 C26 H26B 109.5 . . ? C4 C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C4 C26 H26A 109.5 . . ? H26B C26 H26A 109.5 . . ? H26C C26 H26A 109.5 . . ? C4 C27 H27B 109.5 . . ? C4 C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C4 C27 H27A 109.5 . . ? H27B C27 H27A 109.5 . . ? H27C C27 H27A 109.5 . . ? N1 C28 C34 116.2(3) . . ? N1 C28 H28B 108.2 . . ? C34 C28 H28B 108.2 . . ? N1 C28 H28A 108.2 . . ? C34 C28 H28A 108.2 . . ? H28B C28 H28A 107.4 . . ? O4 C29 C32 107.5(7) . . ? O4 C29 H29A 110.2 . . ? C32 C29 H29A 110.2 . . ? O4 C29 H29B 110.2 . . ? C32 C29 H29B 110.2 . . ? H29A C29 H29B 108.5 . . ? O4 C30 C31 109.8(8) . . ? O4 C30 H30B 109.7 . . ? C31 C30 H30B 109.7 . . ? O4 C30 H30A 109.7 . . ? C31 C30 H30A 109.7 . . ? H30B C30 H30A 108.2 . . ? C30 C31 C32 104.4(8) . . ? C30 C31 H31B 110.9 . . ? C32 C31 H31B 110.9 . . ? C30 C31 H31A 110.9 . . ? C32 C31 H31A 110.9 . . ? H31B C31 H31A 108.9 . . ? C29 C32 C31 105.7(7) . . ? C29 C32 H32A 110.6 . . ? C31 C32 H32A 110.6 . . ? C29 C32 H32B 110.6 . . ? C31 C32 H32B 110.6 . . ? H32A C32 H32B 108.7 . . ? O1 C33 C34 118.6(3) . . ? O1 C33 C35 122.6(3) . . ? C34 C33 C35 118.7(4) . . ? C37 C34 C33 120.8(4) . . ? C37 C34 C28 118.9(4) . . ? C33 C34 C28 120.2(4) . . ? C38 C35 C33 117.7(4) . . ? C38 C35 C39 121.7(4) . . ? C33 C35 C39 120.6(4) . . ? C37 C36 C38 117.5(4) . . ? C37 C36 C43 121.0(5) . . ? C38 C36 C43 121.5(5) . . ? C36 C37 C34 121.0(4) . . ? C36 C37 H37 119.5 . . ? C34 C37 H37 119.5 . . ? C35 C38 C36 124.2(4) . . ? C35 C38 H38 117.9 . . ? C36 C38 H38 117.9 . . ? C42 C39 C35 110.0(4) . . ? C42 C39 C41 107.3(4) . . ? C35 C39 C41 112.5(4) . . ? C42 C39 C40 110.1(4) . . ? C35 C39 C40 109.6(4) . . ? C41 C39 C40 107.3(4) . . ? C39 C40 H40C 109.5 . . ? C39 C40 H40B 109.5 . . ? H40C C40 H40B 109.5 . . ? C39 C40 H40A 109.5 . . ? H40C C40 H40A 109.5 . . ? H40B C40 H40A 109.5 . . ? C39 C41 H41A 109.5 . . ? C39 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? C39 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? H41C C41 H41B 109.5 . . ? C39 C42 H42A 109.5 . . ? C39 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? C39 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? H42C C42 H42B 109.5 . . ? C36 C43 H43A 109.5 . . ? C36 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C36 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.710 _refine_diff_density_min -0.537 _refine_diff_density_rms 0.072 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.021 0.479 0.000 1477 172 ' ' 2 0.327 0.827 0.500 1477 172 ' ' _platon_squeeze_details ; ; # Attachment '6534_web_deposit_cif_file_1_zhenhualiang_1312097542.YbBb2.cif' data_110505_ybbb2 _database_code_depnum_ccdc_archive 'CCDC 837473' #TrackingRef '6534_web_deposit_cif_file_1_zhenhualiang_1312097542.YbBb2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C86 H124 N4 Na O8 Yb' _chemical_formula_sum 'C86 H124 N4 Na O8 Yb' _chemical_formula_weight 1537.92 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' Na Na 0.0362 0.0249 '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 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 32.2724(8) _cell_length_b 12.5414(2) _cell_length_c 27.4732(6) _cell_angle_alpha 90.00 _cell_angle_beta 117.684(3) _cell_angle_gamma 90.00 _cell_volume 9846.6(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 15341 _cell_measurement_theta_min 2.8453 _cell_measurement_theta_max 29.3005 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.037 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3252 _exptl_absorpt_coefficient_mu 1.000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8026 _exptl_absorpt_correction_T_max 0.8327 _exptl_absorpt_process_details ; CrysAlis PRO (Oxford Diffraction, 2010) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'Xcalibur, Atlas, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.3592 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26085 _diffrn_reflns_av_R_equivalents 0.0327 _diffrn_reflns_av_sigmaI/netI 0.0391 _diffrn_reflns_limit_h_min -38 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 2.85 _diffrn_reflns_theta_max 25.35 _reflns_number_total 9001 _reflns_number_gt 8228 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement 'CrysAlis PRO (Oxford Diffraction, 2010)' _computing_data_collection 'CrysAlis PRO' _computing_data_reduction 'CrysAlis PRO' _computing_molecular_graphics 'OLEX2 (Dolomanov et al., 2009)' _computing_publication_material OLEX2 _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0420P)^2^+12.2671P] 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 9001 _refine_ls_number_parameters 464 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0325 _refine_ls_R_factor_gt 0.0283 _refine_ls_wR_factor_ref 0.0813 _refine_ls_wR_factor_gt 0.0790 _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_restrained_S_all 1.097 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Yb1 Yb 0.5000 0.913503(12) 0.7500 0.01051(6) Uani 1 2 d S . . Na1 Na 0.5000 1.18940(12) 0.7500 0.0211(3) Uani 1 2 d S . . O1 O 0.45493(6) 0.80332(15) 0.69085(7) 0.0154(4) Uani 1 1 d . . . O2 O 0.55090(6) 1.04346(14) 0.77916(7) 0.0139(4) Uani 1 1 d . . . O3 O 0.68541(6) 0.84446(15) 0.68509(8) 0.0202(4) Uani 1 1 d . . . O4 O 0.47075(7) 1.29727(18) 0.79497(10) 0.0362(6) Uani 1 1 d . . . N1 N 0.53002(7) 0.91278(17) 0.67996(9) 0.0130(5) Uani 1 1 d . . . N2 N 0.62797(7) 0.73069(19) 0.69171(9) 0.0193(5) Uani 1 1 d . . . C1 C 0.45034(8) 0.7440(2) 0.64812(10) 0.0158(6) Uani 1 1 d . . . C2 C 0.42637(8) 0.6454(2) 0.63516(11) 0.0179(6) Uani 1 1 d . . . C3 C 0.42628(9) 0.5858(2) 0.59188(13) 0.0238(7) Uani 1 1 d . . . H3 H 0.4110 0.5186 0.5836 0.029 Uiso 1 1 calc R . . C4 C 0.44739(9) 0.6197(3) 0.56035(13) 0.0255(7) Uani 1 1 d . . . C5 C 0.46857(9) 0.7190(2) 0.57244(11) 0.0219(6) Uani 1 1 d . . . H5 H 0.4825 0.7453 0.5510 0.026 Uiso 1 1 calc R . . C6 C 0.47007(8) 0.7812(2) 0.61510(11) 0.0171(6) Uani 1 1 d . . . C7 C 0.40100(10) 0.6065(2) 0.66701(12) 0.0211(6) Uani 1 1 d . . . C8 C 0.43667(10) 0.5870(2) 0.72746(13) 0.0231(6) Uani 1 1 d . . . H8B H 0.4201 0.5767 0.7492 0.035 Uiso 1 1 calc R . . H8C H 0.4575 0.6488 0.7416 0.035 Uiso 1 1 calc R . . H8A H 0.4551 0.5232 0.7301 0.035 Uiso 1 1 calc R . . C9 C 0.36430(9) 0.6893(2) 0.66264(12) 0.0226(6) Uani 1 1 d . . . H9A H 0.3400 0.6947 0.6243 0.034 Uiso 1 1 calc R . . H9C H 0.3794 0.7588 0.6751 0.034 Uiso 1 1 calc R . . H9B H 0.3501 0.6670 0.6857 0.034 Uiso 1 1 calc R . . C10 C 0.37494(11) 0.5012(2) 0.64394(14) 0.0294(7) Uani 1 1 d . . . H10A H 0.3529 0.5102 0.6049 0.044 Uiso 1 1 calc R . . H10C H 0.3577 0.4812 0.6640 0.044 Uiso 1 1 calc R . . H10B H 0.3975 0.4452 0.6482 0.044 Uiso 1 1 calc R . . C11 C 0.44665(11) 0.5523(3) 0.51456(15) 0.0360(8) Uani 1 1 d . . . H11B H 0.4379 0.4791 0.5182 0.054 Uiso 1 1 calc R . . H11C H 0.4778 0.5525 0.5166 0.054 Uiso 1 1 calc R . . H11A H 0.4238 0.5815 0.4791 0.054 Uiso 1 1 calc R . . C12 C 0.49065(9) 0.8916(2) 0.62402(10) 0.0165(6) Uani 1 1 d . . . H12A H 0.5019 0.9044 0.5966 0.020 Uiso 1 1 calc R . . H12B H 0.4654 0.9437 0.6168 0.020 Uiso 1 1 calc R . . C13 C 0.54884(9) 1.0199(2) 0.67720(10) 0.0147(5) Uani 1 1 d . . . H13B H 0.5245 1.0741 0.6708 0.018 Uiso 1 1 calc R . . H13A H 0.5552 1.0214 0.6453 0.018 Uiso 1 1 calc R . . C14 C 0.59279(9) 1.0503(2) 0.72786(11) 0.0137(5) Uani 1 1 d . . . C15 C 0.63342(9) 1.0717(2) 0.72408(12) 0.0184(6) Uani 1 1 d . . . H15 H 0.6335 1.0630 0.6898 0.022 Uiso 1 1 calc R . . C16 C 0.67378(9) 1.1056(2) 0.76932(13) 0.0219(6) Uani 1 1 d . . . C17 C 0.67253(9) 1.1150(2) 0.81908(12) 0.0217(6) Uani 1 1 d . . . H17 H 0.7002 1.1374 0.8505 0.026 Uiso 1 1 calc R . . C18 C 0.63277(9) 1.0934(2) 0.82543(11) 0.0177(6) Uani 1 1 d . . . C19 C 0.59157(9) 1.0612(2) 0.77804(11) 0.0133(5) Uani 1 1 d . . . C20 C 0.63444(10) 1.1015(2) 0.88201(11) 0.0226(6) Uani 1 1 d . . . C21 C 0.63012(10) 0.9890(3) 0.90123(12) 0.0275(7) Uani 1 1 d . . . H21A H 0.6017 0.9548 0.8732 0.041 Uiso 1 1 calc R . . H21C H 0.6284 0.9937 0.9358 0.041 Uiso 1 1 calc R . . H21B H 0.6575 0.9466 0.9069 0.041 Uiso 1 1 calc R . . C22 C 0.59511(10) 1.1733(3) 0.88021(12) 0.0272(7) Uani 1 1 d . . . H22B H 0.5954 1.2416 0.8630 0.041 Uiso 1 1 calc R . . H22C H 0.6000 1.1859 0.9177 0.041 Uiso 1 1 calc R . . H22A H 0.5648 1.1382 0.8588 0.041 Uiso 1 1 calc R . . C23 C 0.68085(11) 1.1490(3) 0.92530(13) 0.0394(9) Uani 1 1 d . . . H23A H 0.7068 1.1031 0.9293 0.059 Uiso 1 1 calc R . . H23C H 0.6804 1.1541 0.9606 0.059 Uiso 1 1 calc R . . H23B H 0.6850 1.2203 0.9136 0.059 Uiso 1 1 calc R . . C24 C 0.71773(10) 1.1312(3) 0.76518(14) 0.0328(8) Uani 1 1 d . . . H24A H 0.7225 1.0773 0.7424 0.049 Uiso 1 1 calc R . . H24C H 0.7446 1.1312 0.8020 0.049 Uiso 1 1 calc R . . H24B H 0.7146 1.2016 0.7484 0.049 Uiso 1 1 calc R . . C25 C 0.56607(9) 0.8287(2) 0.69789(11) 0.0154(5) Uani 1 1 d . . . H25A H 0.5520 0.7623 0.7032 0.018 Uiso 1 1 calc R . . H25B H 0.5916 0.8494 0.7343 0.018 Uiso 1 1 calc R . . C26 C 0.58815(9) 0.8026(2) 0.66053(11) 0.0179(6) Uani 1 1 d . . . H26A H 0.5650 0.7674 0.6264 0.022 Uiso 1 1 calc R . . H26B H 0.5991 0.8687 0.6504 0.022 Uiso 1 1 calc R . . C27 C 0.67090(9) 0.7876(2) 0.72092(11) 0.0208(6) Uani 1 1 d . . . H27A H 0.6958 0.7367 0.7438 0.025 Uiso 1 1 calc R . . H27B H 0.6674 0.8395 0.7459 0.025 Uiso 1 1 calc R . . C28 C 0.63508(10) 0.6472(2) 0.65901(13) 0.0236(6) Uani 1 1 d . . . H28A H 0.6043 0.6175 0.6327 0.028 Uiso 1 1 calc R . . H28B H 0.6537 0.5888 0.6837 0.028 Uiso 1 1 calc R . . C29 C 0.65986(9) 0.6877(2) 0.62753(11) 0.0187(6) Uani 1 1 d . . . C30 C 0.68361(8) 0.7852(2) 0.64190(11) 0.0170(6) Uani 1 1 d . . . C31 C 0.70615(8) 0.8261(2) 0.61258(11) 0.0179(6) Uani 1 1 d . . . C32 C 0.70513(9) 0.7620(2) 0.57042(11) 0.0197(6) Uani 1 1 d . . . H32 H 0.7206 0.7871 0.5505 0.024 Uiso 1 1 calc R . . C33 C 0.68267(9) 0.6634(2) 0.55590(11) 0.0214(6) Uani 1 1 d . . . C34 C 0.66000(9) 0.6289(2) 0.58476(11) 0.0207(6) Uani 1 1 d . . . H34 H 0.6439 0.5627 0.5751 0.025 Uiso 1 1 calc R . . C35 C 0.68211(12) 0.6001(3) 0.50918(13) 0.0325(8) Uani 1 1 d . . . H35B H 0.6766 0.5247 0.5137 0.049 Uiso 1 1 calc R . . H35C H 0.7123 0.6078 0.5091 0.049 Uiso 1 1 calc R . . H35A H 0.6571 0.6265 0.4743 0.049 Uiso 1 1 calc R . . C36 C 0.73037(9) 0.9355(2) 0.62584(12) 0.0206(6) Uani 1 1 d . . . C37 C 0.77175(10) 0.9343(3) 0.68437(12) 0.0273(7) Uani 1 1 d . . . H37A H 0.7602 0.9190 0.7109 0.041 Uiso 1 1 calc R . . H37C H 0.7872 1.0041 0.6926 0.041 Uiso 1 1 calc R . . H37B H 0.7942 0.8792 0.6868 0.041 Uiso 1 1 calc R . . C38 C 0.74973(10) 0.9650(3) 0.58608(13) 0.0276(7) Uani 1 1 d . . . H38B H 0.7733 0.9125 0.5892 0.041 Uiso 1 1 calc R . . H38C H 0.7641 1.0359 0.5953 0.041 Uiso 1 1 calc R . . H38A H 0.7242 0.9654 0.5483 0.041 Uiso 1 1 calc R . . C39 C 0.69513(11) 1.0232(2) 0.62070(14) 0.0290(7) Uani 1 1 d . . . H39A H 0.6700 1.0259 0.5827 0.044 Uiso 1 1 calc R . . H39C H 0.7112 1.0922 0.6306 0.044 Uiso 1 1 calc R . . H39B H 0.6818 1.0072 0.6455 0.044 Uiso 1 1 calc R . . C40 C 0.49658(15) 1.3583(4) 0.8438(2) 0.0668(14) Uani 1 1 d . . . H40B H 0.5159 1.4125 0.8375 0.080 Uiso 1 1 calc R . . H40A H 0.5176 1.3112 0.8742 0.080 Uiso 1 1 calc R . . C41 C 0.46249(18) 1.4111(4) 0.8581(2) 0.0717(15) Uani 1 1 d . . . H41A H 0.4598 1.4881 0.8491 0.086 Uiso 1 1 calc R . . H41B H 0.4717 1.4025 0.8976 0.086 Uiso 1 1 calc R . . C42 C 0.41737(17) 1.3541(4) 0.8231(3) 0.0817(18) Uani 1 1 d . . . H42A H 0.4136 1.2912 0.8425 0.098 Uiso 1 1 calc R . . H42B H 0.3902 1.4022 0.8127 0.098 Uiso 1 1 calc R . . C43 C 0.42238(12) 1.3220(3) 0.77477(17) 0.0421(9) Uani 1 1 d . . . H43A H 0.4027 1.2589 0.7569 0.050 Uiso 1 1 calc R . . H43B H 0.4130 1.3808 0.7477 0.050 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 0.01023(9) 0.01083(9) 0.01106(9) 0.000 0.00544(6) 0.000 Na1 0.0215(8) 0.0137(8) 0.0313(9) 0.000 0.0151(7) 0.000 O1 0.0158(9) 0.0164(10) 0.0166(9) -0.0040(8) 0.0098(7) -0.0032(8) O2 0.0125(8) 0.0139(9) 0.0169(9) -0.0014(8) 0.0082(7) -0.0018(7) O3 0.0205(9) 0.0231(11) 0.0220(10) -0.0061(8) 0.0142(8) -0.0046(8) O4 0.0342(12) 0.0319(13) 0.0517(15) -0.0147(11) 0.0278(11) -0.0031(10) N1 0.0101(10) 0.0142(11) 0.0128(11) -0.0030(9) 0.0036(8) -0.0035(9) N2 0.0155(11) 0.0229(13) 0.0214(12) -0.0002(10) 0.0103(9) 0.0015(10) C1 0.0100(11) 0.0188(14) 0.0170(13) -0.0041(11) 0.0050(10) 0.0009(11) C2 0.0102(12) 0.0184(15) 0.0239(14) -0.0050(12) 0.0070(11) -0.0010(11) C3 0.0151(13) 0.0238(16) 0.0329(16) -0.0128(13) 0.0113(12) -0.0067(12) C4 0.0153(13) 0.0322(17) 0.0292(16) -0.0172(14) 0.0105(12) -0.0057(13) C5 0.0166(13) 0.0326(17) 0.0182(14) -0.0084(12) 0.0095(11) -0.0049(12) C6 0.0103(12) 0.0209(15) 0.0174(13) -0.0055(11) 0.0043(10) -0.0033(11) C7 0.0189(14) 0.0176(15) 0.0311(16) -0.0073(12) 0.0152(12) -0.0048(11) C8 0.0221(14) 0.0165(15) 0.0342(17) -0.0032(13) 0.0161(13) -0.0033(12) C9 0.0158(13) 0.0250(16) 0.0296(16) -0.0059(13) 0.0128(12) -0.0041(12) C10 0.0271(16) 0.0247(17) 0.0447(19) -0.0122(15) 0.0236(15) -0.0117(13) C11 0.0294(17) 0.045(2) 0.042(2) -0.0260(17) 0.0231(15) -0.0125(15) C12 0.0148(13) 0.0232(16) 0.0116(13) -0.0024(11) 0.0062(10) -0.0038(11) C13 0.0168(13) 0.0155(14) 0.0130(13) -0.0004(11) 0.0078(10) -0.0023(11) C14 0.0145(12) 0.0106(13) 0.0153(13) -0.0006(10) 0.0061(10) -0.0021(10) C15 0.0205(14) 0.0165(15) 0.0215(14) -0.0026(11) 0.0126(12) -0.0029(11) C16 0.0166(13) 0.0192(15) 0.0316(16) -0.0050(12) 0.0128(12) -0.0041(11) C17 0.0128(13) 0.0248(16) 0.0233(15) -0.0072(12) 0.0047(11) -0.0056(12) C18 0.0170(13) 0.0160(14) 0.0176(14) -0.0020(11) 0.0060(11) -0.0001(11) C19 0.0120(12) 0.0094(13) 0.0182(13) 0.0005(10) 0.0067(10) 0.0002(10) C20 0.0189(14) 0.0307(17) 0.0156(14) -0.0057(12) 0.0059(11) -0.0060(12) C21 0.0238(15) 0.0377(19) 0.0179(14) 0.0056(13) 0.0071(12) 0.0031(14) C22 0.0342(16) 0.0291(17) 0.0234(15) -0.0098(13) 0.0178(13) -0.0052(14) C23 0.0312(17) 0.063(3) 0.0218(16) -0.0155(16) 0.0105(14) -0.0213(17) C24 0.0215(15) 0.042(2) 0.0399(19) -0.0165(16) 0.0182(14) -0.0145(15) C25 0.0155(12) 0.0149(14) 0.0160(13) 0.0000(11) 0.0075(10) -0.0012(11) C26 0.0151(13) 0.0232(15) 0.0167(13) 0.0000(12) 0.0085(11) -0.0002(12) C27 0.0162(13) 0.0294(17) 0.0197(14) 0.0013(12) 0.0107(11) 0.0020(12) C28 0.0250(15) 0.0199(16) 0.0322(16) -0.0012(13) 0.0187(13) 0.0014(12) C29 0.0132(12) 0.0200(15) 0.0220(14) 0.0034(12) 0.0076(11) 0.0051(11) C30 0.0108(12) 0.0220(15) 0.0167(13) -0.0008(11) 0.0051(10) 0.0029(11) C31 0.0104(12) 0.0226(15) 0.0175(13) 0.0024(12) 0.0039(10) 0.0028(11) C32 0.0143(12) 0.0288(16) 0.0153(13) 0.0032(12) 0.0065(10) 0.0036(12) C33 0.0189(13) 0.0263(16) 0.0166(14) -0.0020(12) 0.0062(11) 0.0041(12) C34 0.0169(13) 0.0180(14) 0.0231(15) -0.0036(12) 0.0057(11) 0.0003(12) C35 0.0368(18) 0.036(2) 0.0266(17) -0.0104(14) 0.0164(14) -0.0025(15) C36 0.0167(13) 0.0247(16) 0.0221(15) 0.0002(12) 0.0105(12) -0.0016(12) C37 0.0220(15) 0.0360(19) 0.0243(16) -0.0053(14) 0.0111(13) -0.0103(13) C38 0.0274(15) 0.0325(18) 0.0273(16) -0.0001(14) 0.0166(13) -0.0073(14) C39 0.0302(16) 0.0232(17) 0.0377(18) 0.0014(14) 0.0192(14) -0.0001(14) C40 0.051(2) 0.078(3) 0.064(3) -0.037(3) 0.020(2) 0.008(2) C41 0.082(3) 0.072(3) 0.082(4) -0.029(3) 0.055(3) -0.003(3) C42 0.077(3) 0.072(3) 0.139(5) -0.043(3) 0.087(4) -0.021(3) C43 0.0330(18) 0.0176(17) 0.079(3) 0.0002(17) 0.0289(19) -0.0004(14) _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 2.1142(17) . ? Yb1 O1 2.1143(17) 2_656 ? Yb1 O2 2.1849(17) . ? Yb1 O2 2.1849(17) 2_656 ? Yb1 N1 2.525(2) 2_656 ? Yb1 N1 2.525(2) . ? Yb1 Na1 3.4602(15) . ? Na1 O4 2.309(2) . ? Na1 O4 2.309(2) 2_656 ? Na1 O2 2.338(2) 2_656 ? Na1 O2 2.338(2) . ? Na1 C19 3.130(3) . ? Na1 C19 3.130(3) 2_656 ? O1 C1 1.339(3) . ? O2 C19 1.346(3) . ? O3 C30 1.378(3) . ? O3 C27 1.457(3) . ? O4 C43 1.427(4) . ? O4 C40 1.428(5) . ? N1 C25 1.475(3) . ? N1 C13 1.490(3) . ? N1 C12 1.494(3) . ? N2 C27 1.428(3) . ? N2 C28 1.466(4) . ? N2 C26 1.475(3) . ? C1 C6 1.408(4) . ? C1 C2 1.414(4) . ? C2 C3 1.403(4) . ? C2 C7 1.529(4) . ? C3 C4 1.394(4) . ? C3 H3 0.9500 . ? C4 C5 1.385(4) . ? C4 C11 1.507(4) . ? C5 C6 1.390(4) . ? C5 H5 0.9500 . ? C6 C12 1.506(4) . ? C7 C10 1.535(4) . ? C7 C9 1.537(4) . ? C7 C8 1.538(4) . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C8 H8A 0.9800 . ? C9 H9A 0.9800 . ? C9 H9C 0.9800 . ? C9 H9B 0.9800 . ? C10 H10A 0.9800 . ? C10 H10C 0.9800 . ? C10 H10B 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C11 H11A 0.9800 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.503(3) . ? C13 H13B 0.9900 . ? C13 H13A 0.9900 . ? C14 C15 1.389(4) . ? C14 C19 1.404(4) . ? C15 C16 1.385(4) . ? C15 H15 0.9500 . ? C16 C17 1.392(4) . ? C16 C24 1.509(4) . ? C17 C18 1.399(4) . ? C17 H17 0.9500 . ? C18 C19 1.420(4) . ? C18 C20 1.533(4) . ? C20 C21 1.536(4) . ? C20 C23 1.536(4) . ? C20 C22 1.538(4) . ? C21 H21A 0.9800 . ? C21 H21C 0.9800 . ? C21 H21B 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C22 H22A 0.9800 . ? C23 H23A 0.9800 . ? C23 H23C 0.9800 . ? C23 H23B 0.9800 . ? C24 H24A 0.9800 . ? C24 H24C 0.9800 . ? C24 H24B 0.9800 . ? C25 C26 1.532(4) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.513(4) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C34 1.389(4) . ? C29 C30 1.399(4) . ? C30 C31 1.409(4) . ? C31 C32 1.397(4) . ? C31 C36 1.538(4) . ? C32 C33 1.395(4) . ? C32 H32 0.9500 . ? C33 C34 1.374(4) . ? C33 C35 1.502(4) . ? C34 H34 0.9500 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C35 H35A 0.9800 . ? C36 C38 1.534(4) . ? C36 C39 1.540(4) . ? C36 C37 1.541(4) . ? C37 H37A 0.9800 . ? C37 H37C 0.9800 . ? C37 H37B 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C38 H38A 0.9800 . ? C39 H39A 0.9800 . ? C39 H39C 0.9800 . ? C39 H39B 0.9800 . ? C40 C41 1.485(6) . ? C40 H40B 0.9900 . ? C40 H40A 0.9900 . ? C41 C42 1.501(7) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 C43 1.467(6) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? 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 O1 98.37(10) . 2_656 ? O1 Yb1 O2 154.29(7) . . ? O1 Yb1 O2 94.25(7) 2_656 . ? O1 Yb1 O2 94.25(7) . 2_656 ? O1 Yb1 O2 154.28(7) 2_656 2_656 ? O2 Yb1 O2 83.52(9) . 2_656 ? O1 Yb1 N1 102.29(7) . 2_656 ? O1 Yb1 N1 77.43(7) 2_656 2_656 ? O2 Yb1 N1 102.27(7) . 2_656 ? O2 Yb1 N1 78.04(7) 2_656 2_656 ? O1 Yb1 N1 77.43(7) . . ? O1 Yb1 N1 102.30(7) 2_656 . ? O2 Yb1 N1 78.04(7) . . ? O2 Yb1 N1 102.28(7) 2_656 . ? N1 Yb1 N1 179.59(10) 2_656 . ? O1 Yb1 Na1 130.81(5) . . ? O1 Yb1 Na1 130.81(5) 2_656 . ? O2 Yb1 Na1 41.76(5) . . ? O2 Yb1 Na1 41.76(5) 2_656 . ? N1 Yb1 Na1 90.21(5) 2_656 . ? N1 Yb1 Na1 90.20(5) . . ? O4 Na1 O4 108.26(14) . 2_656 ? O4 Na1 O2 104.19(7) . 2_656 ? O4 Na1 O2 132.23(8) 2_656 2_656 ? O4 Na1 O2 132.23(8) . . ? O4 Na1 O2 104.20(7) 2_656 . ? O2 Na1 O2 76.97(10) 2_656 . ? O4 Na1 C19 138.00(8) . . ? O4 Na1 C19 81.88(7) 2_656 . ? O2 Na1 C19 96.60(8) 2_656 . ? O2 Na1 C19 23.21(6) . . ? O4 Na1 C19 81.87(7) . 2_656 ? O4 Na1 C19 138.00(8) 2_656 2_656 ? O2 Na1 C19 23.21(6) 2_656 2_656 ? O2 Na1 C19 96.60(8) . 2_656 ? C19 Na1 C19 118.19(10) . 2_656 ? O4 Na1 Yb1 125.87(7) . . ? O4 Na1 Yb1 125.87(7) 2_656 . ? O2 Na1 Yb1 38.48(5) 2_656 . ? O2 Na1 Yb1 38.48(5) . . ? C19 Na1 Yb1 59.10(5) . . ? C19 Na1 Yb1 59.10(5) 2_656 . ? C1 O1 Yb1 142.52(15) . . ? C19 O2 Yb1 133.66(16) . . ? C19 O2 Na1 113.57(15) . . ? Yb1 O2 Na1 99.76(7) . . ? C30 O3 C27 114.8(2) . . ? C43 O4 C40 107.7(3) . . ? C43 O4 Na1 124.4(2) . . ? C40 O4 Na1 127.7(2) . . ? C25 N1 C13 112.6(2) . . ? C25 N1 C12 112.2(2) . . ? C13 N1 C12 106.3(2) . . ? C25 N1 Yb1 105.69(15) . . ? C13 N1 Yb1 110.20(15) . . ? C12 N1 Yb1 109.91(15) . . ? C27 N2 C28 108.3(2) . . ? C27 N2 C26 112.1(2) . . ? C28 N2 C26 115.0(2) . . ? O1 C1 C6 118.8(2) . . ? O1 C1 C2 122.1(2) . . ? C6 C1 C2 119.1(2) . . ? C3 C2 C1 117.7(3) . . ? C3 C2 C7 121.6(2) . . ? C1 C2 C7 120.7(2) . . ? C4 C3 C2 123.7(3) . . ? C4 C3 H3 118.1 . . ? C2 C3 H3 118.1 . . ? C5 C4 C3 117.0(3) . . ? C5 C4 C11 121.3(3) . . ? C3 C4 C11 121.7(3) . . ? C4 C5 C6 121.8(3) . . ? C4 C5 H5 119.1 . . ? C6 C5 H5 119.1 . . ? C5 C6 C1 120.6(3) . . ? C5 C6 C12 119.5(2) . . ? C1 C6 C12 119.8(2) . . ? C2 C7 C10 112.0(2) . . ? C2 C7 C9 109.8(2) . . ? C10 C7 C9 107.1(2) . . ? C2 C7 C8 109.7(2) . . ? C10 C7 C8 107.5(2) . . ? C9 C7 C8 110.8(2) . . ? C7 C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C8 H8A 109.5 . . ? H8B C8 H8A 109.5 . . ? H8C C8 H8A 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? H9C C9 H9B 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? H10C C10 H10B 109.5 . . ? C4 C11 H11B 109.5 . . ? C4 C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C4 C11 H11A 109.5 . . ? H11B C11 H11A 109.5 . . ? H11C C11 H11A 109.5 . . ? N1 C12 C6 115.5(2) . . ? N1 C12 H12A 108.4 . . ? C6 C12 H12A 108.4 . . ? N1 C12 H12B 108.4 . . ? C6 C12 H12B 108.4 . . ? H12A C12 H12B 107.5 . . ? N1 C13 C14 114.4(2) . . ? N1 C13 H13B 108.7 . . ? C14 C13 H13B 108.7 . . ? N1 C13 H13A 108.7 . . ? C14 C13 H13A 108.7 . . ? H13B C13 H13A 107.6 . . ? C15 C14 C19 120.8(2) . . ? C15 C14 C13 119.8(2) . . ? C19 C14 C13 119.3(2) . . ? C16 C15 C14 121.3(3) . . ? C16 C15 H15 119.4 . . ? C14 C15 H15 119.4 . . ? C15 C16 C17 117.6(3) . . ? C15 C16 C24 121.5(3) . . ? C17 C16 C24 120.9(3) . . ? C16 C17 C18 123.6(2) . . ? C16 C17 H17 118.2 . . ? C18 C17 H17 118.2 . . ? C17 C18 C19 117.6(3) . . ? C17 C18 C20 120.7(2) . . ? C19 C18 C20 121.7(2) . . ? O2 C19 C14 118.6(2) . . ? O2 C19 C18 122.3(2) . . ? C14 C19 C18 119.1(2) . . ? O2 C19 Na1 43.22(11) . . ? C14 C19 Na1 105.23(16) . . ? C18 C19 Na1 117.04(17) . . ? C18 C20 C21 108.8(2) . . ? C18 C20 C23 111.9(2) . . ? C21 C20 C23 107.6(3) . . ? C18 C20 C22 111.5(2) . . ? C21 C20 C22 110.1(2) . . ? C23 C20 C22 106.9(3) . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? H21C C21 H21B 109.5 . . ? C20 C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C20 C22 H22A 109.5 . . ? H22B C22 H22A 109.5 . . ? H22C C22 H22A 109.5 . . ? C20 C23 H23A 109.5 . . ? C20 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? C20 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? H23C C23 H23B 109.5 . . ? C16 C24 H24A 109.5 . . ? C16 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? C16 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? H24C C24 H24B 109.5 . . ? N1 C25 C26 117.9(2) . . ? N1 C25 H25A 107.8 . . ? C26 C25 H25A 107.8 . . ? N1 C25 H25B 107.8 . . ? C26 C25 H25B 107.8 . . ? H25A C25 H25B 107.2 . . ? N2 C26 C25 107.0(2) . . ? N2 C26 H26A 110.3 . . ? C25 C26 H26A 110.3 . . ? N2 C26 H26B 110.3 . . ? C25 C26 H26B 110.3 . . ? H26A C26 H26B 108.6 . . ? N2 C27 O3 113.4(2) . . ? N2 C27 H27A 108.9 . . ? O3 C27 H27A 108.9 . . ? N2 C27 H27B 108.9 . . ? O3 C27 H27B 108.9 . . ? H27A C27 H27B 107.7 . . ? N2 C28 C29 112.6(2) . . ? N2 C28 H28A 109.1 . . ? C29 C28 H28A 109.1 . . ? N2 C28 H28B 109.1 . . ? C29 C28 H28B 109.1 . . ? H28A C28 H28B 107.8 . . ? C34 C29 C30 119.1(3) . . ? C34 C29 C28 121.0(3) . . ? C30 C29 C28 119.9(3) . . ? O3 C30 C29 120.8(2) . . ? O3 C30 C31 118.0(2) . . ? C29 C30 C31 121.1(3) . . ? C32 C31 C30 116.4(3) . . ? C32 C31 C36 121.6(2) . . ? C30 C31 C36 122.0(2) . . ? C33 C32 C31 123.8(3) . . ? C33 C32 H32 118.1 . . ? C31 C32 H32 118.1 . . ? C34 C33 C32 117.3(3) . . ? C34 C33 C35 121.9(3) . . ? C32 C33 C35 120.7(3) . . ? C33 C34 C29 122.2(3) . . ? C33 C34 H34 118.9 . . ? C29 C34 H34 118.9 . . ? C33 C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C33 C35 H35A 109.5 . . ? H35B C35 H35A 109.5 . . ? H35C C35 H35A 109.5 . . ? C38 C36 C31 112.1(2) . . ? C38 C36 C39 106.9(2) . . ? C31 C36 C39 110.1(2) . . ? C38 C36 C37 107.6(2) . . ? C31 C36 C37 109.7(2) . . ? C39 C36 C37 110.3(3) . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? H37C C37 H37B 109.5 . . ? C36 C38 H38B 109.5 . . ? C36 C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C36 C38 H38A 109.5 . . ? H38B C38 H38A 109.5 . . ? H38C C38 H38A 109.5 . . ? C36 C39 H39A 109.5 . . ? C36 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? C36 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? H39C C39 H39B 109.5 . . ? O4 C40 C41 107.8(3) . . ? O4 C40 H40B 110.1 . . ? C41 C40 H40B 110.1 . . ? O4 C40 H40A 110.1 . . ? C41 C40 H40A 110.1 . . ? H40B C40 H40A 108.5 . . ? C40 C41 C42 103.7(4) . . ? C40 C41 H41A 111.0 . . ? C42 C41 H41A 111.0 . . ? C40 C41 H41B 111.0 . . ? C42 C41 H41B 111.0 . . ? H41A C41 H41B 109.0 . . ? C43 C42 C41 103.2(3) . . ? C43 C42 H42A 111.1 . . ? C41 C42 H42A 111.1 . . ? C43 C42 H42B 111.1 . . ? C41 C42 H42B 111.1 . . ? H42A C42 H42B 109.1 . . ? O4 C43 C42 105.6(3) . . ? O4 C43 H43A 110.6 . . ? C42 C43 H43A 110.6 . . ? O4 C43 H43B 110.6 . . ? C42 C43 H43B 110.6 . . ? H43A C43 H43B 108.8 . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.452 _refine_diff_density_min -0.336 _refine_diff_density_rms 0.083 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.019 0.481 0.000 1314 194 ' ' 2 0.338 0.838 0.500 1314 194 ' ' _platon_squeeze_details ; ; # Attachment '6535_web_deposit_cif_file_2_zhenhualiang_1312097542.ErBb2.cif' data_110310_erph _database_code_depnum_ccdc_archive 'CCDC 837474' #TrackingRef '6535_web_deposit_cif_file_2_zhenhualiang_1312097542.ErBb2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C86 H124 Er N4 Na O8' _chemical_formula_sum 'C86 H124 Er N4 Na O8' _chemical_formula_weight 1532.14 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' Er Er -0.2586 4.9576 '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' Na Na 0.0362 0.0249 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 32.2263(9) _cell_length_b 12.5493(2) _cell_length_c 27.4684(8) _cell_angle_alpha 90.00 _cell_angle_beta 117.893(4) _cell_angle_gamma 90.00 _cell_volume 9818.2(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 20410 _cell_measurement_theta_min 3.0965 _cell_measurement_theta_max 29.7335 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.037 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3244 _exptl_absorpt_coefficient_mu 0.905 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7023 _exptl_absorpt_correction_T_max 0.8326 _exptl_absorpt_process_details ; CrysAlis PRO (Oxford Diffraction, 2010) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'Xcalibur, Atlas, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.3592 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30978 _diffrn_reflns_av_R_equivalents 0.0295 _diffrn_reflns_av_sigmaI/netI 0.0288 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 3.10 _diffrn_reflns_theta_max 25.35 _reflns_number_total 8963 _reflns_number_gt 8366 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement 'CrysAlis PRO (Oxford Diffraction, 2010)' _computing_data_collection 'CrysAlis PRO' _computing_data_reduction 'CrysAlis PRO' _computing_molecular_graphics 'OLEX2 (Dolomanov et al., 2009)' _computing_publication_material OLEX2 _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0398P)^2^+21.5627P] 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 8963 _refine_ls_number_parameters 464 _refine_ls_number_restraints 942 _refine_ls_R_factor_all 0.0298 _refine_ls_R_factor_gt 0.0271 _refine_ls_wR_factor_ref 0.0831 _refine_ls_wR_factor_gt 0.0817 _refine_ls_goodness_of_fit_ref 1.134 _refine_ls_restrained_S_all 1.104 _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 Er1 Er 0.5000 0.584813(12) 0.7500 0.01066(6) Uani 1 2 d S . . Na1 Na 0.5000 0.30841(11) 0.7500 0.0204(3) Uani 1 2 d S . . O1 O 0.44878(6) 0.45400(14) 0.72175(7) 0.0135(4) Uani 1 1 d . . . O2 O 0.54538(6) 0.69568(14) 0.81030(7) 0.0153(4) Uani 1 1 d . . . O3 O 0.31447(6) 0.65466(15) 0.81463(7) 0.0200(4) Uani 1 1 d . . . O4 O 0.47099(8) 0.20129(17) 0.79532(9) 0.0351(5) Uani 1 1 d . . . N1 N 0.47007(7) 0.58584(16) 0.82062(8) 0.0134(4) Uani 1 1 d . . . N2 N 0.37182(8) 0.76752(18) 0.80778(9) 0.0182(5) Uani 1 1 d . . . C1 C 0.40809(9) 0.43642(19) 0.72271(10) 0.0142(5) Uani 1 1 d U . . C2 C 0.36653(9) 0.4042(2) 0.67557(11) 0.0173(5) Uani 1 1 d U . . C3 C 0.32713(9) 0.3826(2) 0.68211(11) 0.0211(6) Uani 1 1 d U . . H3 H 0.2999 0.3603 0.6514 0.025 Uiso 1 1 calc R . . C4 C 0.32609(9) 0.3924(2) 0.73202(12) 0.0206(6) Uani 1 1 d U . . C5 C 0.36662(9) 0.4263(2) 0.77708(11) 0.0177(5) Uani 1 1 d U . . H5 H 0.3668 0.4347 0.8108 0.021 Uiso 1 1 calc R . . C6 C 0.40713(9) 0.44814(19) 0.77313(10) 0.0144(5) Uani 1 1 d U . . C7 C 0.28211(10) 0.3663(3) 0.73625(13) 0.0316(7) Uani 1 1 d U . . H7A H 0.2556 0.3666 0.7001 0.047 Uiso 1 1 calc R . . H7C H 0.2776 0.4186 0.7588 0.047 Uiso 1 1 calc R . . H7B H 0.2853 0.2971 0.7525 0.047 Uiso 1 1 calc R . . C8 C 0.36469(10) 0.3955(2) 0.61878(11) 0.0219(6) Uani 1 1 d U . . C9 C 0.36925(10) 0.5078(2) 0.59959(11) 0.0272(6) Uani 1 1 d U . . H9A H 0.3704 0.5030 0.5654 0.041 Uiso 1 1 calc R . . H9C H 0.3975 0.5406 0.6269 0.041 Uiso 1 1 calc R . . H9B H 0.3427 0.5499 0.5945 0.041 Uiso 1 1 calc R . . C10 C 0.40383(11) 0.3235(2) 0.62070(12) 0.0269(6) Uani 1 1 d U . . H10B H 0.4034 0.2568 0.6376 0.040 Uiso 1 1 calc R . . H10C H 0.4337 0.3576 0.6418 0.040 Uiso 1 1 calc R . . H10A H 0.3989 0.3109 0.5839 0.040 Uiso 1 1 calc R . . C11 C 0.31807(11) 0.3482(3) 0.57566(12) 0.0378(8) Uani 1 1 d U . . H11A H 0.3180 0.3450 0.5407 0.057 Uiso 1 1 calc R . . H11C H 0.2926 0.3922 0.5726 0.057 Uiso 1 1 calc R . . H11B H 0.3145 0.2777 0.5867 0.057 Uiso 1 1 calc R . . C12 C 0.45118(9) 0.4788(2) 0.82346(10) 0.0150(5) Uani 1 1 d U . . H12B H 0.4451 0.4775 0.8549 0.018 Uiso 1 1 calc R . . H12A H 0.4751 0.4257 0.8298 0.018 Uiso 1 1 calc R . . C13 C 0.50956(9) 0.6077(2) 0.87665(10) 0.0163(5) Uani 1 1 d U . . H13A H 0.5345 0.5569 0.8839 0.020 Uiso 1 1 calc R . . H13B H 0.4985 0.5951 0.9035 0.020 Uiso 1 1 calc R . . C14 C 0.52996(9) 0.7177(2) 0.88552(10) 0.0173(5) Uani 1 1 d U . . C15 C 0.53131(9) 0.7801(2) 0.92795(11) 0.0198(5) Uani 1 1 d U . . H15 H 0.5175 0.7547 0.9488 0.024 Uiso 1 1 calc R . . C16 C 0.55259(9) 0.8791(2) 0.94000(11) 0.0226(6) Uani 1 1 d U . . C17 C 0.57390(9) 0.9131(2) 0.90894(12) 0.0218(6) Uani 1 1 d U . . H17 H 0.5889 0.9789 0.9172 0.026 Uiso 1 1 calc R . . C18 C 0.57392(9) 0.8536(2) 0.86601(10) 0.0176(5) Uani 1 1 d U . . C19 C 0.54984(9) 0.7550(2) 0.85274(10) 0.0156(5) Uani 1 1 d U . . C20 C 0.55341(11) 0.9472(3) 0.98594(13) 0.0337(7) Uani 1 1 d U . . H20A H 0.5237 0.9422 0.9859 0.051 Uiso 1 1 calc R . . H20B H 0.5593 1.0200 0.9804 0.051 Uiso 1 1 calc R . . H20C H 0.5778 0.9225 1.0207 0.051 Uiso 1 1 calc R . . C21 C 0.59917(9) 0.8921(2) 0.83403(11) 0.0195(6) Uani 1 1 d U . . C22 C 0.56366(10) 0.9112(2) 0.77357(12) 0.0218(6) Uani 1 1 d U . . H22A H 0.5440 0.8496 0.7593 0.033 Uiso 1 1 calc R . . H22B H 0.5801 0.9240 0.7527 0.033 Uiso 1 1 calc R . . H22C H 0.5447 0.9721 0.7709 0.033 Uiso 1 1 calc R . . C23 C 0.62544(10) 0.9973(2) 0.85717(13) 0.0271(6) Uani 1 1 d U . . H23A H 0.6416 1.0179 0.8368 0.041 Uiso 1 1 calc R . . H23C H 0.6478 0.9880 0.8953 0.041 Uiso 1 1 calc R . . H23B H 0.6034 1.0519 0.8539 0.041 Uiso 1 1 calc R . . C24 C 0.63596(9) 0.8094(2) 0.83844(12) 0.0220(6) Uani 1 1 d U . . H24A H 0.6211 0.7413 0.8261 0.033 Uiso 1 1 calc R . . H24C H 0.6599 0.8040 0.8761 0.033 Uiso 1 1 calc R . . H24B H 0.6499 0.8312 0.8158 0.033 Uiso 1 1 calc R . . C25 C 0.43394(9) 0.6698(2) 0.80220(10) 0.0145(5) Uani 1 1 d U . . H25A H 0.4089 0.6493 0.7664 0.017 Uiso 1 1 calc R . . H25B H 0.4478 0.7346 0.7970 0.017 Uiso 1 1 calc R . . C26 C 0.41174(9) 0.6965(2) 0.83912(10) 0.0176(5) Uani 1 1 d U . . H26A H 0.4011 0.6319 0.8493 0.021 Uiso 1 1 calc R . . H26B H 0.4344 0.7315 0.8725 0.021 Uiso 1 1 calc R . . C27 C 0.36456(10) 0.8510(2) 0.84002(11) 0.0210(6) Uani 1 1 d U . . H27A H 0.3459 0.9075 0.8154 0.025 Uiso 1 1 calc R . . H27B H 0.3947 0.8809 0.8656 0.025 Uiso 1 1 calc R . . C28 C 0.32880(9) 0.7107(2) 0.77886(11) 0.0205(5) Uani 1 1 d U . . H28A H 0.3321 0.6596 0.7544 0.025 Uiso 1 1 calc R . . H28B H 0.3043 0.7605 0.7563 0.025 Uiso 1 1 calc R . . C29 C 0.31658(9) 0.7141(2) 0.85801(10) 0.0172(5) Uani 1 1 d U . . C30 C 0.34029(9) 0.8110(2) 0.87191(11) 0.0177(5) Uani 1 1 d U . . C31 C 0.34036(9) 0.8703(2) 0.91461(11) 0.0212(6) Uani 1 1 d U . . H31 H 0.3559 0.9355 0.9237 0.025 Uiso 1 1 calc R . . C32 C 0.31812(9) 0.8354(2) 0.94386(11) 0.0209(6) Uani 1 1 d U . . C33 C 0.29573(9) 0.7378(2) 0.92962(10) 0.0194(5) Uani 1 1 d U . . H33 H 0.2807 0.7136 0.9494 0.023 Uiso 1 1 calc R . . C34 C 0.29423(9) 0.6737(2) 0.88757(10) 0.0182(5) Uani 1 1 d U . . C35 C 0.31914(12) 0.8998(3) 0.99063(12) 0.0313(7) Uani 1 1 d U . . H35A H 0.2900 0.8907 0.9918 0.047 Uiso 1 1 calc R . . H35B H 0.3234 0.9737 0.9852 0.047 Uiso 1 1 calc R . . H35C H 0.3446 0.8759 1.0247 0.047 Uiso 1 1 calc R . . C36 C 0.26989(10) 0.5649(2) 0.87446(11) 0.0212(6) Uani 1 1 d U . . C37 C 0.25086(11) 0.5359(2) 0.91440(12) 0.0270(6) Uani 1 1 d U . . H37B H 0.2272 0.5863 0.9107 0.040 Uiso 1 1 calc R . . H37C H 0.2760 0.5374 0.9515 0.040 Uiso 1 1 calc R . . H37A H 0.2375 0.4657 0.9061 0.040 Uiso 1 1 calc R . . C38 C 0.22819(10) 0.5655(2) 0.81592(12) 0.0270(6) Uani 1 1 d U . . H38A H 0.2393 0.5811 0.7898 0.040 Uiso 1 1 calc R . . H38C H 0.2060 0.6190 0.8135 0.040 Uiso 1 1 calc R . . H38B H 0.2133 0.4969 0.8079 0.040 Uiso 1 1 calc R . . C39 C 0.30504(11) 0.4770(2) 0.87997(13) 0.0286(6) Uani 1 1 d U . . H39B H 0.2891 0.4098 0.8695 0.043 Uiso 1 1 calc R . . H39C H 0.3293 0.4734 0.9175 0.043 Uiso 1 1 calc R . . H39A H 0.3187 0.4930 0.8564 0.043 Uiso 1 1 calc R . . C40 C 0.42243(12) 0.1761(3) 0.77434(15) 0.0385(7) Uani 1 1 d U . . H40A H 0.4134 0.1190 0.7475 0.046 Uiso 1 1 calc R . . H40B H 0.4030 0.2379 0.7570 0.046 Uiso 1 1 calc R . . C41 C 0.41740(16) 0.1424(4) 0.8230(2) 0.0671(12) Uani 1 1 d U . . H41A H 0.3910 0.0944 0.8126 0.081 Uiso 1 1 calc R . . H41B H 0.4134 0.2033 0.8421 0.081 Uiso 1 1 calc R . . C42 C 0.46300(17) 0.0867(4) 0.8578(2) 0.0655(12) Uani 1 1 d U . . H42B H 0.4721 0.0945 0.8967 0.079 Uiso 1 1 calc R . . H42A H 0.4607 0.0115 0.8489 0.079 Uiso 1 1 calc R . . C43 C 0.49703(15) 0.1405(4) 0.84401(19) 0.0652(12) Uani 1 1 d U . . H43B H 0.5175 0.1867 0.8740 0.078 Uiso 1 1 calc R . . H43A H 0.5163 0.0881 0.8379 0.078 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 Er1 0.01089(9) 0.01042(9) 0.01116(9) 0.000 0.00558(6) 0.000 Na1 0.0215(8) 0.0155(7) 0.0282(8) 0.000 0.0150(7) 0.000 O1 0.0121(8) 0.0147(8) 0.0144(8) -0.0015(7) 0.0067(7) -0.0011(7) O2 0.0166(9) 0.0149(9) 0.0165(9) -0.0040(7) 0.0095(7) -0.0030(7) O3 0.0208(10) 0.0231(10) 0.0211(9) -0.0049(8) 0.0140(8) -0.0039(8) O4 0.0338(12) 0.0320(12) 0.0482(13) 0.0152(10) 0.0265(11) 0.0036(10) N1 0.0126(10) 0.0142(10) 0.0131(10) -0.0022(8) 0.0057(9) -0.0032(8) N2 0.0163(11) 0.0204(12) 0.0198(11) 0.0013(9) 0.0098(9) 0.0006(9) C1 0.0146(12) 0.0100(11) 0.0189(12) 0.0001(9) 0.0086(10) 0.0005(9) C2 0.0157(12) 0.0164(12) 0.0188(12) -0.0019(10) 0.0072(10) -0.0010(10) C3 0.0148(12) 0.0217(13) 0.0230(13) -0.0061(11) 0.0056(10) -0.0053(10) C4 0.0168(13) 0.0189(13) 0.0278(13) -0.0050(11) 0.0119(11) -0.0039(10) C5 0.0192(12) 0.0164(12) 0.0204(12) -0.0033(10) 0.0118(10) -0.0024(10) C6 0.0151(12) 0.0105(11) 0.0177(11) -0.0012(9) 0.0078(10) -0.0018(9) C7 0.0207(15) 0.0419(18) 0.0351(16) -0.0126(14) 0.0155(13) -0.0113(14) C8 0.0188(13) 0.0280(15) 0.0162(13) -0.0047(11) 0.0059(11) -0.0054(11) C9 0.0243(15) 0.0354(17) 0.0190(14) 0.0053(12) 0.0077(12) 0.0007(13) C10 0.0340(16) 0.0264(15) 0.0236(14) -0.0097(12) 0.0162(13) -0.0053(13) C11 0.0296(17) 0.060(2) 0.0189(14) -0.0124(14) 0.0069(13) -0.0195(16) C12 0.0154(12) 0.0164(12) 0.0147(11) 0.0006(9) 0.0082(9) -0.0024(10) C13 0.0139(12) 0.0219(13) 0.0128(11) -0.0023(10) 0.0061(10) -0.0033(10) C14 0.0120(12) 0.0208(12) 0.0167(12) -0.0047(10) 0.0047(9) -0.0034(10) C15 0.0144(12) 0.0276(14) 0.0186(12) -0.0062(10) 0.0087(10) -0.0048(10) C16 0.0164(13) 0.0275(14) 0.0241(13) -0.0111(11) 0.0095(11) -0.0033(11) C17 0.0160(12) 0.0202(13) 0.0285(14) -0.0106(11) 0.0098(11) -0.0049(10) C18 0.0125(12) 0.0190(13) 0.0207(12) -0.0058(10) 0.0072(10) -0.0026(10) C19 0.0128(11) 0.0165(12) 0.0171(11) -0.0041(10) 0.0067(9) -0.0001(10) C20 0.0293(17) 0.0409(18) 0.0367(17) -0.0224(15) 0.0202(14) -0.0110(14) C21 0.0174(13) 0.0163(13) 0.0269(14) -0.0068(11) 0.0122(11) -0.0050(10) C22 0.0217(14) 0.0165(13) 0.0297(15) -0.0012(11) 0.0141(12) -0.0031(11) C23 0.0250(15) 0.0236(15) 0.0391(17) -0.0102(13) 0.0203(13) -0.0098(12) C24 0.0168(13) 0.0251(14) 0.0267(14) -0.0041(11) 0.0123(11) -0.0026(11) C25 0.0145(11) 0.0147(11) 0.0143(11) 0.0004(9) 0.0069(9) -0.0015(9) C26 0.0157(12) 0.0205(12) 0.0183(12) -0.0003(10) 0.0096(10) -0.0004(10) C27 0.0211(13) 0.0169(12) 0.0283(13) -0.0003(11) 0.0142(11) 0.0010(10) C28 0.0176(13) 0.0266(14) 0.0195(12) 0.0010(11) 0.0105(10) 0.0009(11) C29 0.0136(12) 0.0204(12) 0.0166(12) -0.0014(10) 0.0061(10) 0.0035(10) C30 0.0139(12) 0.0179(12) 0.0210(12) 0.0011(10) 0.0078(10) 0.0019(10) C31 0.0182(13) 0.0194(13) 0.0214(13) -0.0029(11) 0.0055(11) 0.0001(11) C32 0.0179(13) 0.0243(13) 0.0176(12) -0.0013(11) 0.0058(10) 0.0042(11) C33 0.0161(12) 0.0264(13) 0.0158(12) 0.0019(10) 0.0076(10) 0.0023(11) C34 0.0122(12) 0.0230(13) 0.0172(12) 0.0013(10) 0.0051(10) 0.0023(10) C35 0.0329(17) 0.0360(17) 0.0257(15) -0.0088(13) 0.0143(13) -0.0022(14) C36 0.0183(13) 0.0249(14) 0.0221(13) -0.0005(11) 0.0109(11) -0.0022(11) C37 0.0259(15) 0.0304(16) 0.0278(15) 0.0007(12) 0.0152(13) -0.0054(13) C38 0.0209(15) 0.0333(16) 0.0261(15) -0.0063(12) 0.0105(12) -0.0104(12) C39 0.0313(16) 0.0223(15) 0.0365(16) 0.0013(12) 0.0194(14) -0.0004(13) C40 0.0330(16) 0.0201(14) 0.0616(19) 0.0035(14) 0.0215(15) 0.0014(12) C41 0.060(2) 0.067(3) 0.098(3) 0.031(2) 0.056(2) 0.009(2) C42 0.068(3) 0.067(3) 0.074(3) 0.027(2) 0.043(2) 0.001(2) C43 0.051(2) 0.071(3) 0.067(2) 0.037(2) 0.023(2) -0.006(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 Er1 O2 2.1334(17) 2_656 ? Er1 O2 2.1334(17) . ? Er1 O1 2.1961(17) 2_656 ? Er1 O1 2.1962(17) . ? Er1 N1 2.539(2) . ? Er1 N1 2.539(2) 2_656 ? Er1 Na1 3.4687(14) . ? Na1 O4 2.306(2) 2_656 ? Na1 O4 2.306(2) . ? Na1 O1 2.338(2) 2_656 ? Na1 O1 2.338(2) . ? O1 C1 1.342(3) . ? O2 C19 1.333(3) . ? O3 C29 1.380(3) . ? O3 C28 1.448(3) . ? O4 C43 1.423(4) . ? O4 C40 1.427(4) . ? N1 C25 1.474(3) . ? N1 C12 1.491(3) . ? N1 C13 1.494(3) . ? N2 C28 1.425(3) . ? N2 C27 1.460(3) . ? N2 C26 1.468(3) . ? C1 C6 1.407(4) . ? C1 C2 1.418(4) . ? C2 C3 1.390(4) . ? C2 C8 1.537(4) . ? C3 C4 1.392(4) . ? C3 H3 0.9300 . ? C4 C5 1.381(4) . ? C4 C7 1.511(4) . ? C5 C6 1.387(4) . ? C5 H5 0.9300 . ? C6 C12 1.496(3) . ? C7 H7A 0.9600 . ? C7 H7C 0.9600 . ? C7 H7B 0.9600 . ? C8 C11 1.532(4) . ? C8 C10 1.532(4) . ? C8 C9 1.535(4) . ? C9 H9A 0.9600 . ? C9 H9C 0.9600 . ? C9 H9B 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C10 H10A 0.9600 . ? C11 H11A 0.9600 . ? C11 H11C 0.9600 . ? C11 H11B 0.9600 . ? C12 H12B 0.9700 . ? C12 H12A 0.9700 . ? C13 C14 1.500(4) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 C15 1.388(4) . ? C14 C19 1.407(4) . ? C15 C16 1.382(4) . ? C15 H15 0.9300 . ? C16 C17 1.389(4) . ? C16 C20 1.514(4) . ? C17 C18 1.396(4) . ? C17 H17 0.9300 . ? C18 C19 1.414(4) . ? C18 C21 1.529(4) . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 C22 1.532(4) . ? C21 C23 1.536(4) . ? C21 C24 1.538(4) . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 H23A 0.9600 . ? C23 H23C 0.9600 . ? C23 H23B 0.9600 . ? C24 H24A 0.9600 . ? C24 H24C 0.9600 . ? C24 H24B 0.9600 . ? C25 C26 1.527(3) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C30 1.507(4) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 C30 1.391(4) . ? C29 C34 1.408(4) . ? C30 C31 1.388(4) . ? C31 C32 1.375(4) . ? C31 H31 0.9300 . ? C32 C33 1.382(4) . ? C32 C35 1.505(4) . ? C33 C34 1.390(4) . ? C33 H33 0.9300 . ? C34 C36 1.531(4) . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 C37 1.530(4) . ? C36 C39 1.537(4) . ? C36 C38 1.539(4) . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C37 H37A 0.9600 . ? C38 H38A 0.9600 . ? C38 H38C 0.9600 . ? C38 H38B 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9600 . ? C39 H39A 0.9600 . ? C40 C41 1.482(5) . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? C41 C42 1.499(6) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C42 C43 1.480(6) . ? C42 H42B 0.9700 . ? C42 H42A 0.9700 . ? C43 H43B 0.9700 . ? C43 H43A 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 O2 Er1 O2 98.59(9) 2_656 . ? O2 Er1 O1 152.96(6) 2_656 2_656 ? O2 Er1 O1 94.84(6) . 2_656 ? O2 Er1 O1 94.84(7) 2_656 . ? O2 Er1 O1 152.96(6) . . ? O1 Er1 O1 83.25(9) 2_656 . ? O2 Er1 N1 102.86(7) 2_656 . ? O2 Er1 N1 76.75(6) . . ? O1 Er1 N1 103.01(6) 2_656 . ? O1 Er1 N1 77.43(6) . . ? O2 Er1 N1 76.75(6) 2_656 2_656 ? O2 Er1 N1 102.86(7) . 2_656 ? O1 Er1 N1 77.43(6) 2_656 2_656 ? O1 Er1 N1 103.01(6) . 2_656 ? N1 Er1 N1 179.42(9) . 2_656 ? O2 Er1 Na1 130.71(5) 2_656 . ? O2 Er1 Na1 130.70(5) . . ? O1 Er1 Na1 41.62(5) 2_656 . ? O1 Er1 Na1 41.62(4) . . ? N1 Er1 Na1 90.29(5) . . ? N1 Er1 Na1 90.29(5) 2_656 . ? O4 Na1 O4 108.70(13) 2_656 . ? O4 Na1 O1 103.48(7) 2_656 2_656 ? O4 Na1 O1 132.67(7) . 2_656 ? O4 Na1 O1 132.67(7) 2_656 . ? O4 Na1 O1 103.48(7) . . ? O1 Na1 O1 77.21(9) 2_656 . ? O4 Na1 Er1 125.65(6) 2_656 . ? O4 Na1 Er1 125.65(6) . . ? O1 Na1 Er1 38.61(5) 2_656 . ? O1 Na1 Er1 38.61(5) . . ? C1 O1 Er1 134.07(15) . . ? C1 O1 Na1 114.18(14) . . ? Er1 O1 Na1 99.77(7) . . ? C19 O2 Er1 142.90(16) . . ? C29 O3 C28 114.9(2) . . ? C43 O4 C40 108.3(3) . . ? C43 O4 Na1 127.6(2) . . ? C40 O4 Na1 123.77(19) . . ? C25 N1 C12 112.70(19) . . ? C25 N1 C13 112.20(19) . . ? C12 N1 C13 106.47(19) . . ? C25 N1 Er1 105.24(14) . . ? C12 N1 Er1 110.22(14) . . ? C13 N1 Er1 110.06(14) . . ? C28 N2 C27 107.9(2) . . ? C28 N2 C26 112.3(2) . . ? C27 N2 C26 115.2(2) . . ? O1 C1 C6 118.3(2) . . ? O1 C1 C2 122.9(2) . . ? C6 C1 C2 118.8(2) . . ? C3 C2 C1 117.9(2) . . ? C3 C2 C8 120.9(2) . . ? C1 C2 C8 121.2(2) . . ? C2 C3 C4 123.7(2) . . ? C2 C3 H3 118.2 . . ? C4 C3 H3 118.2 . . ? C5 C4 C3 117.5(2) . . ? C5 C4 C7 121.7(3) . . ? C3 C4 C7 120.8(2) . . ? C4 C5 C6 121.4(2) . . ? C4 C5 H5 119.3 . . ? C6 C5 H5 119.3 . . ? C5 C6 C1 120.7(2) . . ? C5 C6 C12 120.0(2) . . ? C1 C6 C12 119.2(2) . . ? C4 C7 H7A 109.5 . . ? C4 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? C4 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? H7C C7 H7B 109.5 . . ? C11 C8 C10 106.9(2) . . ? C11 C8 C9 107.9(2) . . ? C10 C8 C9 110.1(2) . . ? C11 C8 C2 111.7(2) . . ? C10 C8 C2 111.5(2) . . ? C9 C8 C2 108.6(2) . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? H9C C9 H9B 109.5 . . ? C8 C10 H10B 109.5 . . ? C8 C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C8 C10 H10A 109.5 . . ? H10B C10 H10A 109.5 . . ? H10C C10 H10A 109.5 . . ? C8 C11 H11A 109.5 . . ? C8 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? C8 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? H11C C11 H11B 109.5 . . ? N1 C12 C6 114.7(2) . . ? N1 C12 H12B 108.6 . . ? C6 C12 H12B 108.6 . . ? N1 C12 H12A 108.6 . . ? C6 C12 H12A 108.6 . . ? H12B C12 H12A 107.6 . . ? N1 C13 C14 115.7(2) . . ? N1 C13 H13A 108.3 . . ? C14 C13 H13A 108.3 . . ? N1 C13 H13B 108.3 . . ? C14 C13 H13B 108.3 . . ? H13A C13 H13B 107.4 . . ? C15 C14 C19 120.3(2) . . ? C15 C14 C13 119.7(2) . . ? C19 C14 C13 119.9(2) . . ? C16 C15 C14 121.7(3) . . ? C16 C15 H15 119.2 . . ? C14 C15 H15 119.2 . . ? C15 C16 C17 117.5(2) . . ? C15 C16 C20 121.3(3) . . ? C17 C16 C20 121.2(3) . . ? C16 C17 C18 123.4(3) . . ? C16 C17 H17 118.3 . . ? C18 C17 H17 118.3 . . ? C17 C18 C19 117.9(2) . . ? C17 C18 C21 121.8(2) . . ? C19 C18 C21 120.3(2) . . ? O2 C19 C14 118.6(2) . . ? O2 C19 C18 122.4(2) . . ? C14 C19 C18 119.0(2) . . ? C16 C20 H20A 109.5 . . ? C16 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C16 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C18 C21 C22 110.1(2) . . ? C18 C21 C23 111.9(2) . . ? C22 C21 C23 107.6(2) . . ? C18 C21 C24 109.8(2) . . ? C22 C21 C24 110.4(2) . . ? C23 C21 C24 107.0(2) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? H23C C23 H23B 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? H24C C24 H24B 109.5 . . ? N1 C25 C26 118.0(2) . . ? N1 C25 H25A 107.8 . . ? C26 C25 H25A 107.8 . . ? N1 C25 H25B 107.8 . . ? C26 C25 H25B 107.8 . . ? H25A C25 H25B 107.2 . . ? N2 C26 C25 107.3(2) . . ? N2 C26 H26A 110.2 . . ? C25 C26 H26A 110.2 . . ? N2 C26 H26B 110.2 . . ? C25 C26 H26B 110.2 . . ? H26A C26 H26B 108.5 . . ? N2 C27 C30 112.8(2) . . ? N2 C27 H27A 109.0 . . ? C30 C27 H27A 109.0 . . ? N2 C27 H27B 109.0 . . ? C30 C27 H27B 109.0 . . ? H27A C27 H27B 107.8 . . ? N2 C28 O3 113.6(2) . . ? N2 C28 H28A 108.8 . . ? O3 C28 H28A 108.8 . . ? N2 C28 H28B 108.8 . . ? O3 C28 H28B 108.8 . . ? H28A C28 H28B 107.7 . . ? O3 C29 C30 120.6(2) . . ? O3 C29 C34 118.1(2) . . ? C30 C29 C34 121.3(2) . . ? C31 C30 C29 119.0(2) . . ? C31 C30 C27 121.1(2) . . ? C29 C30 C27 119.9(2) . . ? C32 C31 C30 121.9(3) . . ? C32 C31 H31 119.1 . . ? C30 C31 H31 119.1 . . ? C31 C32 C33 117.6(2) . . ? C31 C32 C35 121.3(3) . . ? C33 C32 C35 121.1(3) . . ? C32 C33 C34 124.0(3) . . ? C32 C33 H33 118.0 . . ? C34 C33 H33 118.0 . . ? C33 C34 C29 116.2(2) . . ? C33 C34 C36 121.8(2) . . ? C29 C34 C36 122.0(2) . . ? C32 C35 H35A 109.5 . . ? C32 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C32 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C37 C36 C34 112.1(2) . . ? C37 C36 C39 106.4(2) . . ? C34 C36 C39 110.1(2) . . ? C37 C36 C38 107.7(2) . . ? C34 C36 C38 110.0(2) . . ? C39 C36 C38 110.5(2) . . ? C36 C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C36 C37 H37A 109.5 . . ? H37B C37 H37A 109.5 . . ? H37C C37 H37A 109.5 . . ? C36 C38 H38A 109.5 . . ? C36 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? C36 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? H38C C38 H38B 109.5 . . ? C36 C39 H39B 109.5 . . ? C36 C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C36 C39 H39A 109.5 . . ? H39B C39 H39A 109.5 . . ? H39C C39 H39A 109.5 . . ? O4 C40 C41 105.1(3) . . ? O4 C40 H40A 110.7 . . ? C41 C40 H40A 110.7 . . ? O4 C40 H40B 110.7 . . ? C41 C40 H40B 110.7 . . ? H40A C40 H40B 108.8 . . ? C40 C41 C42 102.7(3) . . ? C40 C41 H41A 111.2 . . ? C42 C41 H41A 111.2 . . ? C40 C41 H41B 111.2 . . ? C42 C41 H41B 111.2 . . ? H41A C41 H41B 109.1 . . ? C43 C42 C41 104.3(3) . . ? C43 C42 H42B 110.9 . . ? C41 C42 H42B 110.9 . . ? C43 C42 H42A 110.9 . . ? C41 C42 H42A 110.9 . . ? H42B C42 H42A 108.9 . . ? O4 C43 C42 107.7(3) . . ? O4 C43 H43B 110.2 . . ? C42 C43 H43B 110.2 . . ? O4 C43 H43A 110.2 . . ? C42 C43 H43A 110.2 . . ? H43B C43 H43A 108.5 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.649 _refine_diff_density_min -0.306 _refine_diff_density_rms 0.079 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.008 -0.008 0.000 1312 192 ' ' 2 0.335 0.665 0.500 1312 192 ' ' _platon_squeeze_details ; ; # Attachment '6536_web_deposit_cif_file_3_zhenhualiang_1312097542.YBb2-CE.cif' data_110714_y_bb _database_code_depnum_ccdc_archive 'CCDC 837475' #TrackingRef '6536_web_deposit_cif_file_3_zhenhualiang_1312097542.YBb2-CE.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C78 H108 N4 O6 Y, C20 H40 Na O8' _chemical_formula_sum 'C98 H148 N4 Na O14 Y' _chemical_formula_weight 1718.10 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 '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' Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 16.6199(5) _cell_length_b 18.4971(6) _cell_length_c 19.0982(7) _cell_angle_alpha 88.399(3) _cell_angle_beta 81.357(3) _cell_angle_gamma 75.770(2) _cell_volume 5626.1(3) _cell_formula_units_Z 2 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 8929 _cell_measurement_theta_min 2.8610 _cell_measurement_theta_max 29.5554 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.32 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.014 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1852 _exptl_absorpt_coefficient_mu 0.575 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8112 _exptl_absorpt_correction_T_max 0.8375 _exptl_absorpt_process_details ; CrysAlis PRO (Oxford Diffraction, 2010) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(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 'Xcalibur, Atlas, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.3592 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 37049 _diffrn_reflns_av_R_equivalents 0.0388 _diffrn_reflns_av_sigmaI/netI 0.0773 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.87 _diffrn_reflns_theta_max 25.35 _reflns_number_total 20542 _reflns_number_gt 15012 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement 'CrysAlis PRO (Oxford Diffraction, 2010)' _computing_data_collection 'CrysAlis PRO' _computing_data_reduction 'CrysAlis PRO' _computing_molecular_graphics 'OLEX2 (Dolomanov et al., 2009)' _computing_publication_material OLEX2 _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0980P)^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 20542 _refine_ls_number_parameters 1095 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0781 _refine_ls_R_factor_gt 0.0545 _refine_ls_wR_factor_ref 0.1701 _refine_ls_wR_factor_gt 0.1554 _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_restrained_S_all 1.042 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Y1 Y 0.012610(16) 0.242455(15) 0.852571(15) 0.01389(9) Uani 1 1 d . . . Na1 Na 1.00232(7) 0.26067(7) 0.27089(7) 0.0262(3) Uani 1 1 d . A . O1 O -0.07866(12) 0.30337(11) 0.93705(11) 0.0189(5) Uani 1 1 d . . . O2 O 0.06504(11) 0.14992(11) 0.77790(11) 0.0183(5) Uani 1 1 d . . . O3 O -0.42923(12) 0.15782(12) 0.84657(11) 0.0223(5) Uani 1 1 d . . . O4 O -0.03323(12) 0.32304(11) 0.77434(11) 0.0197(5) Uani 1 1 d . . . O5 O 0.10005(12) 0.18868(11) 0.92189(11) 0.0170(4) Uani 1 1 d . . . O6 O 0.44225(12) 0.33814(12) 0.73383(12) 0.0242(5) Uani 1 1 d . . . O7 O 0.87399(16) 0.17023(14) 0.26927(13) 0.0394(6) Uani 1 1 d . . . O8 O 1.00054(16) 0.17839(15) 0.15405(13) 0.0419(7) Uani 1 1 d . . . O9 O 1.02902(15) 0.32354(13) 0.15416(14) 0.0393(6) Uani 1 1 d . . . O10 O 1.08126(15) 0.36629(13) 0.27151(16) 0.0405(6) Uani 1 1 d . . . O11 O 1.02523(14) 0.29577(14) 0.39649(14) 0.0360(6) Uani 1 1 d . . . O12 O 0.96475(14) 0.17115(13) 0.38176(12) 0.0301(5) Uani 1 1 d . . . O13 O 0.88129(14) 0.36042(14) 0.29166(13) 0.0345(6) Uani 1 1 d . A . O14 O 1.13774(13) 0.18545(12) 0.26583(14) 0.0352(6) Uani 1 1 d . . . N1 N -0.10436(14) 0.17312(12) 0.87005(13) 0.0137(5) Uani 1 1 d . . . N2 N -0.32272(14) 0.22792(14) 0.81713(14) 0.0205(6) Uani 1 1 d . . . N3 N 0.12851(14) 0.31331(12) 0.83247(13) 0.0145(5) Uani 1 1 d . . . N4 N 0.34356(15) 0.26551(14) 0.71963(14) 0.0218(6) Uani 1 1 d . . . C1 C -0.5307(2) -0.0328(2) 0.8055(2) 0.0354(9) Uani 1 1 d . . . H1A H -0.5747 -0.0437 0.8414 0.053 Uiso 1 1 calc R . . H1B H -0.4817 -0.0754 0.8006 0.053 Uiso 1 1 calc R . . H1C H -0.5519 -0.0235 0.7600 0.053 Uiso 1 1 calc R . . C2 C -0.50559(19) 0.03680(18) 0.82823(18) 0.0249(7) Uani 1 1 d . . . C3 C -0.58461(18) 0.10069(18) 0.83577(19) 0.0272(8) Uani 1 1 d . . . H3A H -0.6032 0.1114 0.7894 0.041 Uiso 1 1 calc R . . H3B H -0.5723 0.1452 0.8538 0.041 Uiso 1 1 calc R . . H3C H -0.6290 0.0864 0.8689 0.041 Uiso 1 1 calc R . . C4 C -0.4746(2) 0.0199(2) 0.90009(19) 0.0326(8) Uani 1 1 d . . . H4A H -0.5180 0.0047 0.9337 0.049 Uiso 1 1 calc R . . H4B H -0.4628 0.0646 0.9182 0.049 Uiso 1 1 calc R . . H4C H -0.4233 -0.0205 0.8943 0.049 Uiso 1 1 calc R . . C5 C -0.43751(18) 0.05782(17) 0.77342(17) 0.0210(7) Uani 1 1 d . . . C6 C -0.40867(19) 0.01918(19) 0.70981(18) 0.0269(8) Uani 1 1 d . . . H6 H -0.4304 -0.0223 0.7017 0.032 Uiso 1 1 calc R . . C7 C -0.3500(2) 0.0375(2) 0.65729(18) 0.0285(8) Uani 1 1 d . . . C8 C -0.31828(19) 0.09868(19) 0.66947(18) 0.0267(8) Uani 1 1 d . . . H8 H -0.2779 0.1123 0.6344 0.032 Uiso 1 1 calc R . . C9 C -0.34468(17) 0.13943(17) 0.73158(17) 0.0210(7) Uani 1 1 d . . . C10 C -0.40384(17) 0.11911(17) 0.78330(17) 0.0195(7) Uani 1 1 d . . . C11 C -0.40736(18) 0.22890(18) 0.84828(19) 0.0260(7) Uani 1 1 d . . . H11A H -0.4464 0.2661 0.8231 0.031 Uiso 1 1 calc R . . H11B H -0.4158 0.2457 0.8982 0.031 Uiso 1 1 calc R . . C12 C -0.31221(19) 0.20662(17) 0.74244(17) 0.0229(7) Uani 1 1 d . . . H12A H -0.2519 0.1960 0.7227 0.027 Uiso 1 1 calc R . . H12B H -0.3422 0.2491 0.7160 0.027 Uiso 1 1 calc R . . C13 C -0.3199(2) -0.0082(2) 0.5899(2) 0.0449(10) Uani 1 1 d . . . H13A H -0.2749 -0.0516 0.5980 0.067 Uiso 1 1 calc R . . H13B H -0.2987 0.0224 0.5523 0.067 Uiso 1 1 calc R . . H13C H -0.3666 -0.0251 0.5758 0.067 Uiso 1 1 calc R . . C14 C -0.25775(17) 0.18291(16) 0.85542(17) 0.0181(6) Uani 1 1 d . . . H14A H -0.2435 0.1302 0.8394 0.022 Uiso 1 1 calc R . . H14B H -0.2783 0.1849 0.9069 0.022 Uiso 1 1 calc R . . C15 C -0.18020(17) 0.21488(16) 0.84008(16) 0.0167(6) Uani 1 1 d . . . H15A H -0.1650 0.2173 0.7881 0.020 Uiso 1 1 calc R . . H15B H -0.1957 0.2667 0.8587 0.020 Uiso 1 1 calc R . . C16 C -0.12074(17) 0.16554(15) 0.94821(15) 0.0146(6) Uani 1 1 d . . . H16A H -0.0660 0.1502 0.9658 0.018 Uiso 1 1 calc R . . H16B H -0.1495 0.1247 0.9589 0.018 Uiso 1 1 calc R . . C17 C -0.17241(17) 0.23392(16) 0.98904(16) 0.0167(6) Uani 1 1 d . . . C18 C -0.14799(17) 0.30209(16) 0.98001(16) 0.0166(6) Uani 1 1 d . . . C19 C -0.20009(18) 0.36670(17) 1.01677(17) 0.0210(7) Uani 1 1 d . . . C20 C -0.27039(19) 0.35785(18) 1.06444(18) 0.0244(7) Uani 1 1 d . . . H20 H -0.3049 0.4005 1.0899 0.029 Uiso 1 1 calc R . . C21 C -0.29195(18) 0.28998(17) 1.07614(17) 0.0224(7) Uani 1 1 d . . . C22 C -0.24337(18) 0.22906(17) 1.03708(17) 0.0212(7) Uani 1 1 d . . . H22 H -0.2583 0.1826 1.0429 0.025 Uiso 1 1 calc R . . C23 C -0.3675(2) 0.2838(2) 1.1294(2) 0.0405(9) Uani 1 1 d . . . H23A H -0.3490 0.2652 1.1743 0.061 Uiso 1 1 calc R . . H23B H -0.3957 0.2491 1.1112 0.061 Uiso 1 1 calc R . . H23C H -0.4066 0.3330 1.1371 0.061 Uiso 1 1 calc R . . C24 C -0.18197(19) 0.44378(18) 1.0019(2) 0.0277(8) Uani 1 1 d . . . C25 C -0.1827(2) 0.4605(2) 0.9228(2) 0.0382(9) Uani 1 1 d . . . H25A H -0.1351 0.4259 0.8949 0.057 Uiso 1 1 calc R . . H25B H -0.1781 0.5119 0.9136 0.057 Uiso 1 1 calc R . . H25C H -0.2353 0.4545 0.9092 0.057 Uiso 1 1 calc R . . C26 C -0.0973(2) 0.4460(2) 1.0223(2) 0.0367(9) Uani 1 1 d . . . H26A H -0.0972 0.4346 1.0727 0.055 Uiso 1 1 calc R . . H26B H -0.0877 0.4958 1.0132 0.055 Uiso 1 1 calc R . . H26C H -0.0527 0.4090 0.9940 0.055 Uiso 1 1 calc R . . C27 C -0.2491(2) 0.50546(19) 1.0442(2) 0.0390(9) Uani 1 1 d . . . H27A H -0.3038 0.5076 1.0299 0.059 Uiso 1 1 calc R . . H27B H -0.2348 0.5535 1.0348 0.059 Uiso 1 1 calc R . . H27C H -0.2515 0.4946 1.0949 0.059 Uiso 1 1 calc R . . C28 C -0.07070(17) 0.09664(15) 0.83879(15) 0.0149(6) Uani 1 1 d . . . H28A H -0.1148 0.0688 0.8495 0.018 Uiso 1 1 calc R . . H28B H -0.0229 0.0708 0.8627 0.018 Uiso 1 1 calc R . . C29 C -0.04199(17) 0.09268(15) 0.76057(16) 0.0158(6) Uani 1 1 d . . . C30 C -0.08330(18) 0.06259(15) 0.71404(16) 0.0171(6) Uani 1 1 d . . . H30 H -0.1346 0.0499 0.7316 0.020 Uiso 1 1 calc R . . C31 C -0.05076(18) 0.05104(16) 0.64320(17) 0.0203(7) Uani 1 1 d . . . C32 C 0.02720(18) 0.06653(16) 0.62024(17) 0.0187(6) Uani 1 1 d . . . H32 H 0.0514 0.0563 0.5722 0.022 Uiso 1 1 calc R . . C33 C 0.07105(17) 0.09602(16) 0.66390(16) 0.0180(6) Uani 1 1 d . . . C34 C 0.03289(17) 0.11407(15) 0.73460(16) 0.0148(6) Uani 1 1 d . . . C35 C 0.15681(18) 0.11182(18) 0.63562(17) 0.0218(7) Uani 1 1 d . . . C36 C 0.1934(2) 0.0754(2) 0.56289(19) 0.0344(9) Uani 1 1 d . . . H36A H 0.1941 0.0222 0.5651 0.052 Uiso 1 1 calc R . . H36B H 0.2507 0.0811 0.5495 0.052 Uiso 1 1 calc R . . H36C H 0.1586 0.0995 0.5276 0.052 Uiso 1 1 calc R . . C37 C 0.1466(2) 0.19554(18) 0.62764(18) 0.0274(8) Uani 1 1 d . . . H37A H 0.1123 0.2138 0.5904 0.041 Uiso 1 1 calc R . . H37B H 0.2020 0.2060 0.6149 0.041 Uiso 1 1 calc R . . H37C H 0.1190 0.2207 0.6725 0.041 Uiso 1 1 calc R . . C38 C 0.22089(19) 0.0797(2) 0.6865(2) 0.0315(8) Uani 1 1 d . . . H38A H 0.1992 0.1011 0.7340 0.047 Uiso 1 1 calc R . . H38B H 0.2743 0.0922 0.6693 0.047 Uiso 1 1 calc R . . H38C H 0.2297 0.0253 0.6886 0.047 Uiso 1 1 calc R . . C39 C -0.0955(2) 0.02034(19) 0.59143(18) 0.0272(8) Uani 1 1 d . . . H39A H -0.0596 -0.0268 0.5711 0.041 Uiso 1 1 calc R . . H39B H -0.1074 0.0563 0.5534 0.041 Uiso 1 1 calc R . . H39C H -0.1482 0.0117 0.6164 0.041 Uiso 1 1 calc R . . C40 C 0.49099(18) 0.47655(18) 0.72455(19) 0.0273(8) Uani 1 1 d . . . C41 C 0.5036(2) 0.55495(19) 0.7078(2) 0.0381(9) Uani 1 1 d . . . H41A H 0.5340 0.5696 0.7430 0.057 Uiso 1 1 calc R . . H41B H 0.4488 0.5904 0.7092 0.057 Uiso 1 1 calc R . . H41C H 0.5360 0.5549 0.6605 0.057 Uiso 1 1 calc R . . C42 C 0.57933(19) 0.42332(19) 0.7209(2) 0.0339(9) Uani 1 1 d . . . H42A H 0.6102 0.4238 0.6730 0.051 Uiso 1 1 calc R . . H42B H 0.5739 0.3726 0.7324 0.051 Uiso 1 1 calc R . . H42C H 0.6098 0.4399 0.7550 0.051 Uiso 1 1 calc R . . C43 C 0.4425(2) 0.4785(2) 0.7989(2) 0.0370(9) Uani 1 1 d . . . H43A H 0.4713 0.4987 0.8320 0.056 Uiso 1 1 calc R . . H43B H 0.4393 0.4278 0.8130 0.056 Uiso 1 1 calc R . . H43C H 0.3857 0.5102 0.7996 0.056 Uiso 1 1 calc R . . C44 C 0.44291(17) 0.45169(17) 0.67113(18) 0.0234(7) Uani 1 1 d . . . C45 C 0.42116(18) 0.49389(18) 0.61203(19) 0.0265(8) Uani 1 1 d . . . H45 H 0.4396 0.5385 0.6040 0.032 Uiso 1 1 calc R . . C46 C 0.37460(19) 0.47491(19) 0.56455(19) 0.0297(8) Uani 1 1 d . . . C47 C 0.34491(18) 0.41136(19) 0.57782(18) 0.0269(8) Uani 1 1 d . . . H47 H 0.3103 0.3986 0.5473 0.032 Uiso 1 1 calc R . . C48 C 0.36503(17) 0.36610(17) 0.63511(17) 0.0219(7) Uani 1 1 d . . . C49 C 0.41649(17) 0.38501(17) 0.67948(17) 0.0213(7) Uani 1 1 d . . . C50 C 0.42801(19) 0.26453(18) 0.7293(2) 0.0296(8) Uani 1 1 d . . . H50A H 0.4673 0.2370 0.6892 0.036 Uiso 1 1 calc R . . H50B H 0.4406 0.2372 0.7732 0.036 Uiso 1 1 calc R . . C51 C 0.33053(19) 0.29764(18) 0.64947(18) 0.0245(7) Uani 1 1 d . . . H51A H 0.2697 0.3113 0.6465 0.029 Uiso 1 1 calc R . . H51B H 0.3582 0.2595 0.6125 0.029 Uiso 1 1 calc R . . C52 C 0.3542(2) 0.5229(2) 0.5006(2) 0.0393(9) Uani 1 1 d . . . H52A H 0.3112 0.5684 0.5161 0.059 Uiso 1 1 calc R . . H52B H 0.3332 0.4950 0.4675 0.059 Uiso 1 1 calc R . . H52C H 0.4050 0.5363 0.4769 0.059 Uiso 1 1 calc R . . C53 C 0.28055(18) 0.30515(17) 0.77756(17) 0.0199(7) Uani 1 1 d . . . H53A H 0.2640 0.3590 0.7668 0.024 Uiso 1 1 calc R . . H53B H 0.3045 0.2994 0.8224 0.024 Uiso 1 1 calc R . . C54 C 0.20427(17) 0.27231(16) 0.78502(16) 0.0169(6) Uani 1 1 d . . . H54A H 0.1888 0.2692 0.7373 0.020 Uiso 1 1 calc R . . H54B H 0.2207 0.2207 0.8026 0.020 Uiso 1 1 calc R . . C55 C 0.14670(18) 0.32473(16) 0.90531(16) 0.0169(6) Uani 1 1 d . . . H55A H 0.1767 0.3650 0.9032 0.020 Uiso 1 1 calc R . . H55B H 0.0926 0.3423 0.9367 0.020 Uiso 1 1 calc R . . C56 C 0.19745(17) 0.25812(16) 0.93841(15) 0.0157(6) Uani 1 1 d . . . C57 C 0.26878(18) 0.26369(17) 0.96517(16) 0.0196(7) Uani 1 1 d . . . H57 H 0.2854 0.3094 0.9606 0.023 Uiso 1 1 calc R . . C58 C 0.31651(18) 0.20423(17) 0.99845(17) 0.0219(7) Uani 1 1 d . . . C59 C 0.29183(18) 0.13736(16) 1.00119(16) 0.0184(6) Uani 1 1 d . . . H59 H 0.3248 0.0959 1.0229 0.022 Uiso 1 1 calc R . . C60 C 0.22236(17) 0.12749(16) 0.97435(16) 0.0160(6) Uani 1 1 d . . . C61 C 0.17159(17) 0.19068(15) 0.94420(15) 0.0137(6) Uani 1 1 d . . . C62 C 0.3956(2) 0.21027(19) 1.0257(2) 0.0322(8) Uani 1 1 d . . . H62A H 0.4296 0.2331 0.9895 0.048 Uiso 1 1 calc R . . H62B H 0.4278 0.1604 1.0365 0.048 Uiso 1 1 calc R . . H62C H 0.3805 0.2412 1.0687 0.048 Uiso 1 1 calc R . . C63 C 0.20141(18) 0.05084(16) 0.97362(17) 0.0193(7) Uani 1 1 d . . . C64 C 0.2011(2) 0.02759(17) 0.89700(18) 0.0259(7) Uani 1 1 d . . . H64A H 0.1610 0.0661 0.8751 0.039 Uiso 1 1 calc R . . H64B H 0.1846 -0.0198 0.8971 0.039 Uiso 1 1 calc R . . H64C H 0.2574 0.0216 0.8700 0.039 Uiso 1 1 calc R . . C65 C 0.11578(19) 0.05370(18) 1.01759(19) 0.0259(7) Uani 1 1 d . . . H65A H 0.1159 0.0694 1.0661 0.039 Uiso 1 1 calc R . . H65B H 0.1044 0.0041 1.0182 0.039 Uiso 1 1 calc R . . H65C H 0.0721 0.0894 0.9966 0.039 Uiso 1 1 calc R . . C66 C 0.26734(19) -0.01016(17) 1.00458(19) 0.0248(7) Uani 1 1 d . . . H66A H 0.3231 -0.0119 0.9782 0.037 Uiso 1 1 calc R . . H66B H 0.2542 -0.0586 1.0007 0.037 Uiso 1 1 calc R . . H66C H 0.2666 0.0012 1.0545 0.037 Uiso 1 1 calc R . . C67 C 0.09184(18) 0.38882(16) 0.80430(16) 0.0186(7) Uani 1 1 d . . . H67A H 0.1329 0.4196 0.8039 0.022 Uiso 1 1 calc R . . H67B H 0.0411 0.4129 0.8374 0.022 Uiso 1 1 calc R . . C68 C 0.06816(17) 0.38933(15) 0.73069(16) 0.0169(6) Uani 1 1 d . . . C69 C 0.10832(18) 0.42304(16) 0.67501(17) 0.0195(7) Uani 1 1 d . . . H69 H 0.1555 0.4409 0.6819 0.023 Uiso 1 1 calc R . . C70 C 0.08099(18) 0.43118(16) 0.60944(17) 0.0202(7) Uani 1 1 d . . . C71 C 0.00901(18) 0.40669(16) 0.60260(17) 0.0206(7) Uani 1 1 d . . . H71 H -0.0113 0.4135 0.5584 0.025 Uiso 1 1 calc R . . C72 C -0.03412(17) 0.37317(15) 0.65656(17) 0.0169(6) Uani 1 1 d . . . C73 C -0.00134(17) 0.36008(15) 0.72170(16) 0.0170(6) Uani 1 1 d . . . C74 C 0.1226(2) 0.4685(2) 0.54842(19) 0.0312(8) Uani 1 1 d . . . H74A H 0.1620 0.4932 0.5653 0.047 Uiso 1 1 calc R . . H74B H 0.0799 0.5056 0.5278 0.047 Uiso 1 1 calc R . . H74C H 0.1531 0.4310 0.5124 0.047 Uiso 1 1 calc R . . C75 C -0.11415(18) 0.34991(18) 0.64685(18) 0.0238(7) Uani 1 1 d . . . C76 C -0.18443(18) 0.38208(19) 0.7072(2) 0.0312(8) Uani 1 1 d . . . H76A H -0.1657 0.3662 0.7527 0.047 Uiso 1 1 calc R . . H76B H -0.2341 0.3640 0.7025 0.047 Uiso 1 1 calc R . . H76C H -0.1985 0.4367 0.7050 0.047 Uiso 1 1 calc R . . C77 C -0.0967(2) 0.26430(18) 0.64560(18) 0.0261(7) Uani 1 1 d . . . H77A H -0.0520 0.2443 0.6065 0.039 Uiso 1 1 calc R . . H77B H -0.1479 0.2496 0.6389 0.039 Uiso 1 1 calc R . . H77C H -0.0792 0.2445 0.6905 0.039 Uiso 1 1 calc R . . C78 C -0.1452(2) 0.3780(2) 0.5770(2) 0.0352(9) Uani 1 1 d . . . H78A H -0.1600 0.4327 0.5772 0.053 Uiso 1 1 calc R . . H78B H -0.1947 0.3599 0.5719 0.053 Uiso 1 1 calc R . . H78C H -0.1007 0.3595 0.5373 0.053 Uiso 1 1 calc R . . C79 C 0.9856(3) 0.2294(2) 0.0976(2) 0.0492(11) Uani 1 1 d . . . H79A H 0.9277 0.2613 0.1068 0.059 Uiso 1 1 calc R . . H79B H 0.9922 0.2020 0.0526 0.059 Uiso 1 1 calc R . . C80 C 1.0483(3) 0.2768(2) 0.0928(2) 0.0576(13) Uani 1 1 d . . . H80A H 1.1058 0.2446 0.0901 0.069 Uiso 1 1 calc R . . H80B H 1.0453 0.3077 0.0497 0.069 Uiso 1 1 calc R . . C81 C 1.0751(3) 0.3772(2) 0.1488(3) 0.0546(12) Uani 1 1 d . . . H81A H 1.0596 0.4119 0.1099 0.065 Uiso 1 1 calc R . . H81B H 1.1358 0.3531 0.1383 0.065 Uiso 1 1 calc R . . C82 C 1.0567(3) 0.4194(2) 0.2177(3) 0.0509(12) Uani 1 1 d . . . H82A H 1.0887 0.4582 0.2152 0.061 Uiso 1 1 calc R . . H82B H 0.9961 0.4438 0.2284 0.061 Uiso 1 1 calc R . . C83 C 1.0674(3) 0.3997(2) 0.3392(3) 0.0539(12) Uani 1 1 d . . . H83A H 1.0081 0.4276 0.3511 0.065 Uiso 1 1 calc R . . H83B H 1.1036 0.4349 0.3402 0.065 Uiso 1 1 calc R . . C84 C 1.0883(2) 0.3385(2) 0.3910(3) 0.0517(12) Uani 1 1 d . . . H84A H 1.1446 0.3058 0.3748 0.062 Uiso 1 1 calc R . . H84B H 1.0891 0.3597 0.4379 0.062 Uiso 1 1 calc R . . C85 C 1.0444(2) 0.2329(2) 0.4397(2) 0.0417(10) Uani 1 1 d . . . H85A H 1.0539 0.2482 0.4864 0.050 Uiso 1 1 calc R . . H85B H 1.0963 0.1975 0.4175 0.050 Uiso 1 1 calc R . . C86 C 0.9737(2) 0.1963(2) 0.44888(19) 0.0392(9) Uani 1 1 d . . . H86A H 0.9849 0.1535 0.4814 0.047 Uiso 1 1 calc R . . H86B H 0.9213 0.2321 0.4695 0.047 Uiso 1 1 calc R . . C87 C 0.8948(2) 0.13848(19) 0.38683(19) 0.0309(8) Uani 1 1 d . . . H87A H 0.8422 0.1763 0.4031 0.037 Uiso 1 1 calc R . . H87B H 0.9008 0.0974 0.4215 0.037 Uiso 1 1 calc R . . C88 C 0.8916(2) 0.10923(19) 0.3157(2) 0.0327(8) Uani 1 1 d . . . H88A H 0.9460 0.0748 0.2975 0.039 Uiso 1 1 calc R . . H88B H 0.8473 0.0814 0.3190 0.039 Uiso 1 1 calc R . . C89 C 0.8694(3) 0.1500(3) 0.2000(2) 0.0585(13) Uani 1 1 d . . . H89A H 0.8378 0.1937 0.1762 0.070 Uiso 1 1 calc R . . H89B H 0.8383 0.1105 0.2019 0.070 Uiso 1 1 calc R . . C90 C 0.9529(3) 0.1228(3) 0.1586(3) 0.0535(12) Uani 1 1 d . . . H90A H 0.9835 0.0775 0.1810 0.064 Uiso 1 1 calc R . . H90B H 0.9468 0.1090 0.1103 0.064 Uiso 1 1 calc R . . C91 C 0.8314(3) 0.3853(3) 0.2366(2) 0.0546(12) Uani 1 1 d . . . H91A H 0.8437 0.4316 0.2155 0.066 Uiso 0.414(16) 1 calc PR A 1 H91B H 0.8448 0.3467 0.1988 0.066 Uiso 0.414(16) 1 calc PR A 1 H91C H 0.8608 0.3633 0.1902 0.066 Uiso 0.586(16) 1 calc PR A 2 H91D H 0.8174 0.4403 0.2331 0.066 Uiso 0.586(16) 1 calc PR A 2 C92 C 0.7477(11) 0.3985(13) 0.2651(11) 0.065(3) Uani 0.414(16) 1 d P A 1 H92A H 0.7139 0.3865 0.2305 0.078 Uiso 0.414(16) 1 calc PR A 1 H92B H 0.7249 0.4510 0.2807 0.078 Uiso 0.414(16) 1 calc PR A 1 C93 C 0.7494(2) 0.3398(2) 0.3348(3) 0.0506(12) Uani 1 1 d . . . H93A H 0.6986 0.3533 0.3708 0.061 Uiso 0.414(16) 1 calc PR A 1 H93B H 0.7616 0.2866 0.3209 0.061 Uiso 0.414(16) 1 calc PR A 1 H93C H 0.7545 0.2859 0.3434 0.061 Uiso 0.586(16) 1 calc PR A 2 H93D H 0.6969 0.3682 0.3631 0.061 Uiso 0.586(16) 1 calc PR A 2 C94 C 0.8247(2) 0.3628(3) 0.3552(2) 0.0481(11) Uani 1 1 d . A . H94A H 0.8075 0.4137 0.3758 0.058 Uiso 1 1 calc R . . H94B H 0.8509 0.3279 0.3902 0.058 Uiso 1 1 calc R . . C95 C 1.2078(5) 0.2061(4) 0.2200(6) 0.045(2) Uani 0.649(12) 1 d P B 1 H95A H 1.1893 0.2299 0.1762 0.054 Uiso 0.649(12) 1 calc PR B 1 H95B H 1.2304 0.2411 0.2449 0.054 Uiso 0.649(12) 1 calc PR B 1 C96 C 1.2709(3) 0.1364(2) 0.2036(3) 0.0539(12) Uani 1 1 d . . . H96A H 1.3097 0.1257 0.2392 0.065 Uiso 0.649(12) 1 calc PR B 1 H96B H 1.3038 0.1381 0.1561 0.065 Uiso 0.649(12) 1 calc PR B 1 H96C H 1.2780 0.1585 0.1559 0.065 Uiso 0.351(12) 1 calc PR B 2 H96D H 1.3268 0.1149 0.2175 0.065 Uiso 0.351(12) 1 calc PR B 2 C97 C 1.2209(2) 0.0793(2) 0.2057(3) 0.0568(13) Uani 1 1 d . B . H97A H 1.2000 0.0768 0.1602 0.068 Uiso 1 1 calc R . . H97B H 1.2545 0.0293 0.2166 0.068 Uiso 1 1 calc R . . C98 C 1.1513(2) 0.1068(2) 0.2631(3) 0.0512(12) Uani 1 1 d . B . H98A H 1.1000 0.0931 0.2537 0.061 Uiso 1 1 calc R . . H98B H 1.1659 0.0848 0.3088 0.061 Uiso 1 1 calc R . . C95A C 1.2161(9) 0.1939(8) 0.2582(11) 0.045(2) Uani 0.351(12) 1 d P B 2 H95C H 1.2377 0.1863 0.3041 0.054 Uiso 0.351(12) 1 calc PR B 2 H95D H 1.2172 0.2450 0.2418 0.054 Uiso 0.351(12) 1 calc PR B 2 C92A C 0.7484(7) 0.3554(10) 0.2616(7) 0.065(3) Uani 0.586(16) 1 d P A 2 H92C H 0.6973 0.3940 0.2544 0.078 Uiso 0.586(16) 1 calc PR A 2 H92D H 0.7502 0.3099 0.2348 0.078 Uiso 0.586(16) 1 calc PR A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Y1 0.01364(15) 0.01630(16) 0.01254(16) 0.00049(11) -0.00098(11) -0.00578(11) Na1 0.0235(6) 0.0285(7) 0.0243(7) -0.0023(6) -0.0005(6) -0.0036(5) O1 0.0173(10) 0.0201(11) 0.0195(12) -0.0037(9) 0.0033(9) -0.0078(8) O2 0.0149(10) 0.0253(12) 0.0154(11) -0.0061(9) -0.0011(9) -0.0062(8) O3 0.0179(10) 0.0276(12) 0.0205(12) -0.0054(10) 0.0023(9) -0.0063(9) O4 0.0155(10) 0.0258(12) 0.0180(12) 0.0079(9) -0.0029(9) -0.0063(8) O5 0.0193(10) 0.0180(11) 0.0156(11) 0.0031(9) -0.0037(9) -0.0081(8) O6 0.0190(11) 0.0274(12) 0.0299(13) 0.0092(10) -0.0088(10) -0.0106(9) O7 0.0494(15) 0.0431(15) 0.0275(15) -0.0013(12) -0.0112(13) -0.0112(12) O8 0.0489(16) 0.0593(18) 0.0259(15) -0.0022(13) -0.0097(13) -0.0263(13) O9 0.0459(15) 0.0325(14) 0.0335(15) 0.0036(12) 0.0114(12) -0.0089(11) O10 0.0369(14) 0.0253(14) 0.0578(19) -0.0055(13) 0.0027(13) -0.0099(11) O11 0.0326(13) 0.0437(15) 0.0348(15) -0.0116(12) -0.0068(12) -0.0126(11) O12 0.0316(12) 0.0409(14) 0.0196(13) 0.0007(11) -0.0044(11) -0.0118(10) O13 0.0250(12) 0.0438(15) 0.0329(15) -0.0011(12) 0.0012(11) -0.0083(11) O14 0.0239(12) 0.0252(13) 0.0524(18) -0.0056(12) 0.0048(12) -0.0037(10) N1 0.0136(12) 0.0127(12) 0.0143(13) -0.0006(10) -0.0002(10) -0.0035(9) N2 0.0118(12) 0.0236(14) 0.0250(15) 0.0026(12) -0.0022(11) -0.0031(10) N3 0.0184(12) 0.0124(12) 0.0132(13) 0.0005(10) -0.0033(10) -0.0042(9) N4 0.0152(12) 0.0265(15) 0.0239(15) 0.0044(12) -0.0022(11) -0.0067(10) C1 0.0280(18) 0.035(2) 0.042(2) -0.0023(17) 0.0042(17) -0.0117(15) C2 0.0240(16) 0.0288(18) 0.0221(18) -0.0003(14) 0.0002(14) -0.0089(13) C3 0.0184(16) 0.0336(19) 0.030(2) 0.0012(15) 0.0009(15) -0.0100(14) C4 0.0314(18) 0.037(2) 0.030(2) 0.0107(16) -0.0053(16) -0.0101(15) C5 0.0146(14) 0.0292(18) 0.0193(17) -0.0012(14) -0.0053(13) -0.0037(12) C6 0.0195(16) 0.037(2) 0.0264(19) -0.0046(15) -0.0055(15) -0.0093(14) C7 0.0236(17) 0.045(2) 0.0170(18) -0.0106(15) -0.0005(14) -0.0084(15) C8 0.0167(15) 0.046(2) 0.0180(18) 0.0003(15) -0.0028(14) -0.0087(14) C9 0.0121(14) 0.0312(18) 0.0191(17) 0.0016(14) -0.0067(13) -0.0017(12) C10 0.0117(14) 0.0272(17) 0.0175(17) 0.0000(13) -0.0023(13) -0.0007(12) C11 0.0169(15) 0.0265(18) 0.033(2) -0.0056(15) -0.0004(15) -0.0027(13) C12 0.0182(15) 0.0285(18) 0.0209(18) 0.0055(14) -0.0030(14) -0.0041(13) C13 0.033(2) 0.076(3) 0.028(2) -0.022(2) 0.0050(17) -0.0212(19) C14 0.0178(15) 0.0177(16) 0.0180(16) 0.0009(13) -0.0022(13) -0.0034(12) C15 0.0151(14) 0.0155(15) 0.0190(17) -0.0004(12) -0.0025(13) -0.0027(11) C16 0.0137(14) 0.0171(15) 0.0151(16) 0.0010(12) -0.0018(12) -0.0079(11) C17 0.0181(14) 0.0177(16) 0.0151(16) -0.0012(12) -0.0040(13) -0.0051(12) C18 0.0141(14) 0.0227(16) 0.0135(16) 0.0004(13) -0.0016(12) -0.0058(12) C19 0.0221(16) 0.0205(17) 0.0211(17) -0.0020(13) -0.0010(14) -0.0076(13) C20 0.0215(16) 0.0257(18) 0.0250(19) -0.0077(14) 0.0022(14) -0.0064(13) C21 0.0185(15) 0.0265(18) 0.0218(18) -0.0083(14) 0.0068(13) -0.0098(13) C22 0.0250(16) 0.0224(17) 0.0187(17) -0.0016(13) 0.0013(14) -0.0132(13) C23 0.040(2) 0.038(2) 0.041(2) -0.0160(18) 0.0189(18) -0.0184(17) C24 0.0231(16) 0.0208(17) 0.038(2) -0.0077(15) 0.0025(16) -0.0073(13) C25 0.046(2) 0.0241(19) 0.042(2) 0.0064(17) 0.0055(19) -0.0106(16) C26 0.0316(19) 0.029(2) 0.050(3) -0.0142(18) 0.0050(18) -0.0137(15) C27 0.037(2) 0.0231(19) 0.055(3) -0.0112(18) 0.0018(19) -0.0085(15) C28 0.0166(14) 0.0124(14) 0.0141(15) -0.0029(12) 0.0007(12) -0.0018(11) C29 0.0147(14) 0.0145(15) 0.0157(16) -0.0017(12) -0.0013(12) 0.0007(11) C30 0.0167(14) 0.0134(15) 0.0212(17) -0.0017(13) 0.0008(13) -0.0058(11) C31 0.0231(16) 0.0200(16) 0.0189(17) -0.0035(13) -0.0054(14) -0.0057(12) C32 0.0204(15) 0.0202(16) 0.0161(16) -0.0036(13) -0.0018(13) -0.0062(12) C33 0.0172(15) 0.0191(16) 0.0157(16) -0.0009(13) -0.0007(13) -0.0018(12) C34 0.0130(14) 0.0138(15) 0.0167(16) -0.0015(12) -0.0007(12) -0.0021(11) C35 0.0194(15) 0.0296(18) 0.0176(17) -0.0068(14) 0.0021(13) -0.0103(13) C36 0.0273(18) 0.049(2) 0.028(2) -0.0153(17) 0.0114(16) -0.0175(16) C37 0.0303(18) 0.035(2) 0.0210(18) -0.0049(15) 0.0023(15) -0.0189(15) C38 0.0169(16) 0.044(2) 0.032(2) -0.0073(17) -0.0008(15) -0.0068(14) C39 0.0271(17) 0.036(2) 0.0218(18) -0.0040(15) -0.0047(15) -0.0130(15) C40 0.0133(15) 0.0291(18) 0.038(2) 0.0007(16) -0.0039(15) -0.0036(13) C41 0.0316(19) 0.031(2) 0.055(3) 0.0015(18) -0.0128(19) -0.0096(15) C42 0.0174(16) 0.035(2) 0.048(2) 0.0003(18) -0.0056(16) -0.0029(14) C43 0.0298(19) 0.043(2) 0.037(2) -0.0045(18) -0.0063(17) -0.0062(16) C44 0.0107(14) 0.0243(17) 0.032(2) 0.0013(15) 0.0039(14) -0.0020(12) C45 0.0155(15) 0.0272(18) 0.035(2) 0.0071(15) 0.0015(15) -0.0052(13) C46 0.0177(16) 0.038(2) 0.029(2) 0.0130(16) 0.0007(15) -0.0028(14) C47 0.0151(15) 0.043(2) 0.0219(18) 0.0045(16) -0.0010(14) -0.0070(14) C48 0.0116(14) 0.0273(18) 0.0242(18) 0.0009(14) 0.0017(13) -0.0028(12) C49 0.0123(14) 0.0304(18) 0.0184(17) 0.0037(14) 0.0026(13) -0.0028(12) C50 0.0192(16) 0.0297(19) 0.041(2) 0.0123(16) -0.0042(16) -0.0088(14) C51 0.0224(16) 0.0294(18) 0.0209(18) -0.0005(14) 0.0019(14) -0.0080(13) C52 0.036(2) 0.049(2) 0.033(2) 0.0205(19) -0.0072(18) -0.0105(17) C53 0.0215(15) 0.0214(16) 0.0190(17) 0.0027(13) -0.0033(14) -0.0095(12) C54 0.0156(14) 0.0190(16) 0.0168(16) 0.0018(12) -0.0029(13) -0.0054(12) C55 0.0220(15) 0.0173(15) 0.0136(16) -0.0011(12) -0.0008(13) -0.0099(12) C56 0.0176(14) 0.0180(16) 0.0115(15) -0.0002(12) -0.0024(12) -0.0039(12) C57 0.0241(16) 0.0193(16) 0.0197(17) 0.0004(13) -0.0045(14) -0.0129(13) C58 0.0221(16) 0.0272(18) 0.0200(17) 0.0000(14) -0.0062(14) -0.0111(13) C59 0.0176(15) 0.0211(16) 0.0157(16) 0.0017(13) -0.0031(13) -0.0033(12) C60 0.0159(14) 0.0182(16) 0.0134(15) -0.0010(12) -0.0011(12) -0.0040(11) C61 0.0146(14) 0.0183(15) 0.0104(15) -0.0012(12) -0.0030(12) -0.0074(11) C62 0.0347(19) 0.0318(19) 0.039(2) 0.0077(16) -0.0212(18) -0.0170(15) C63 0.0174(15) 0.0174(16) 0.0240(18) 0.0045(13) -0.0040(13) -0.0056(12) C64 0.0304(17) 0.0183(17) 0.032(2) -0.0005(14) -0.0075(16) -0.0103(13) C65 0.0267(17) 0.0234(17) 0.031(2) 0.0120(15) -0.0081(15) -0.0119(13) C66 0.0246(16) 0.0183(16) 0.035(2) 0.0055(14) -0.0084(15) -0.0091(13) C67 0.0206(15) 0.0161(16) 0.0204(17) 0.0030(13) -0.0052(13) -0.0062(12) C68 0.0156(14) 0.0127(15) 0.0214(17) 0.0002(12) -0.0022(13) -0.0020(11) C69 0.0169(15) 0.0153(15) 0.0262(18) 0.0042(13) -0.0056(14) -0.0027(12) C70 0.0209(15) 0.0159(16) 0.0205(17) 0.0054(13) 0.0027(13) -0.0025(12) C71 0.0196(15) 0.0208(16) 0.0198(17) 0.0027(13) -0.0062(14) -0.0002(12) C72 0.0165(14) 0.0122(15) 0.0222(17) 0.0035(13) -0.0047(13) -0.0029(11) C73 0.0144(14) 0.0137(15) 0.0195(17) 0.0007(13) 0.0003(13) 0.0012(11) C74 0.0264(17) 0.043(2) 0.0257(19) 0.0143(16) -0.0064(15) -0.0118(15) C75 0.0190(15) 0.0293(18) 0.0251(19) 0.0098(14) -0.0097(14) -0.0067(13) C76 0.0135(15) 0.038(2) 0.041(2) 0.0093(17) -0.0056(15) -0.0037(14) C77 0.0271(17) 0.0320(19) 0.0235(18) 0.0083(15) -0.0068(15) -0.0146(14) C78 0.0293(18) 0.047(2) 0.038(2) 0.0243(18) -0.0189(17) -0.0205(16) C79 0.060(3) 0.051(3) 0.034(2) -0.011(2) -0.021(2) 0.003(2) C80 0.090(3) 0.043(3) 0.017(2) 0.0065(18) 0.018(2) 0.010(2) C81 0.050(2) 0.045(3) 0.062(3) 0.017(2) 0.017(2) -0.015(2) C82 0.047(2) 0.026(2) 0.081(4) 0.009(2) -0.001(2) -0.0158(18) C83 0.048(2) 0.033(2) 0.083(4) -0.023(2) -0.003(2) -0.0179(19) C84 0.037(2) 0.063(3) 0.062(3) -0.030(2) -0.005(2) -0.023(2) C85 0.046(2) 0.053(3) 0.025(2) -0.0049(18) -0.0110(18) -0.0069(19) C86 0.044(2) 0.054(2) 0.0194(19) 0.0028(17) -0.0073(17) -0.0099(18) C87 0.0314(18) 0.0297(19) 0.030(2) 0.0079(16) 0.0029(16) -0.0103(15) C88 0.0269(18) 0.0260(19) 0.044(2) -0.0032(17) -0.0031(17) -0.0055(14) C89 0.054(3) 0.088(4) 0.041(3) -0.017(2) -0.010(2) -0.027(2) C90 0.054(3) 0.060(3) 0.052(3) -0.021(2) -0.005(2) -0.023(2) C91 0.059(3) 0.056(3) 0.039(3) 0.008(2) -0.009(2) 0.004(2) C92 0.029(3) 0.102(10) 0.061(4) -0.011(8) -0.016(3) -0.003(7) C93 0.0262(19) 0.039(2) 0.084(4) -0.006(2) 0.002(2) -0.0085(16) C94 0.035(2) 0.072(3) 0.036(2) 0.001(2) -0.0035(19) -0.011(2) C95 0.035(3) 0.028(3) 0.067(6) 0.011(4) 0.011(4) -0.011(2) C96 0.038(2) 0.055(3) 0.062(3) -0.016(2) 0.014(2) -0.010(2) C97 0.037(2) 0.048(3) 0.082(4) -0.034(2) -0.009(2) -0.0008(19) C98 0.040(2) 0.029(2) 0.082(4) 0.010(2) 0.000(2) -0.0090(17) C95A 0.035(3) 0.028(3) 0.067(6) 0.011(4) 0.011(4) -0.011(2) C92A 0.029(3) 0.102(10) 0.061(4) -0.011(8) -0.016(3) -0.003(7) _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 Y1 O5 2.1560(18) . ? Y1 O4 2.1665(19) . ? Y1 O1 2.168(2) . ? Y1 O2 2.180(2) . ? Y1 N1 2.558(2) . ? Y1 N3 2.563(2) . ? Na1 O14 2.327(2) . ? Na1 O13 2.363(3) . ? Na1 O9 2.516(3) . ? Na1 O11 2.608(3) . ? Na1 O10 2.608(3) . ? Na1 O8 2.744(3) . ? Na1 O12 2.744(3) . ? O1 C18 1.315(3) . ? O2 C34 1.322(3) . ? O3 C10 1.377(4) . ? O3 C11 1.450(4) . ? O4 C73 1.319(4) . ? O5 C61 1.331(3) . ? O6 C49 1.383(4) . ? O6 C50 1.445(4) . ? O7 C89 1.402(5) . ? O7 C88 1.416(4) . ? O8 C79 1.422(5) . ? O8 C90 1.438(5) . ? O9 C81 1.388(5) . ? O9 C80 1.424(5) . ? O10 C83 1.411(5) . ? O10 C82 1.435(5) . ? O11 C85 1.407(4) . ? O11 C84 1.451(4) . ? O12 C86 1.416(4) . ? O12 C87 1.427(4) . ? O13 C94 1.413(5) . ? O13 C91 1.433(5) . ? O14 C95A 1.336(15) . ? O14 C98 1.417(4) . ? O14 C95 1.470(8) . ? N1 C16 1.485(4) . ? N1 C15 1.492(3) . ? N1 C28 1.493(4) . ? N2 C11 1.439(4) . ? N2 C12 1.464(4) . ? N2 C14 1.468(4) . ? N3 C54 1.486(4) . ? N3 C55 1.499(4) . ? N3 C67 1.500(3) . ? N4 C50 1.439(4) . ? N4 C51 1.475(4) . ? N4 C53 1.476(4) . ? C1 C2 1.540(5) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.527(4) . ? C2 C4 1.535(5) . ? C2 C5 1.538(4) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 C6 1.386(5) . ? C5 C10 1.411(4) . ? C6 C7 1.386(5) . ? C6 H6 0.9500 . ? C7 C8 1.399(5) . ? C7 C13 1.510(5) . ? C8 C9 1.378(5) . ? C8 H8 0.9500 . ? C9 C10 1.397(4) . ? C9 C12 1.502(4) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C15 1.532(4) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.505(4) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C22 1.401(4) . ? C17 C18 1.415(4) . ? C18 C19 1.423(4) . ? C19 C20 1.409(4) . ? C19 C24 1.538(4) . ? C20 C21 1.392(4) . ? C20 H20 0.9500 . ? C21 C22 1.377(4) . ? C21 C23 1.518(5) . ? C22 H22 0.9500 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C26 1.525(5) . ? C24 C27 1.534(5) . ? C24 C25 1.535(5) . ? 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 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C29 1.496(4) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.403(4) . ? C29 C34 1.413(4) . ? C30 C31 1.381(4) . ? C30 H30 0.9500 . ? C31 C32 1.399(4) . ? C31 C39 1.521(4) . ? C32 C33 1.388(4) . ? C32 H32 0.9500 . ? C33 C34 1.414(4) . ? C33 C35 1.541(4) . ? C35 C37 1.522(4) . ? C35 C36 1.533(5) . ? C35 C38 1.550(4) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 C43 1.521(5) . ? C40 C44 1.531(5) . ? C40 C41 1.534(5) . ? C40 C42 1.547(4) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? 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 1.396(5) . ? C44 C49 1.405(4) . ? C45 C46 1.381(5) . ? C45 H45 0.9500 . ? C46 C47 1.386(5) . ? C46 C52 1.521(5) . ? C47 C48 1.390(4) . ? C47 H47 0.9500 . ? C48 C49 1.398(4) . ? C48 C51 1.516(4) . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 C54 1.522(4) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 C56 1.495(4) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C57 1.386(4) . ? C56 C61 1.412(4) . ? C57 C58 1.388(4) . ? C57 H57 0.9500 . ? C58 C59 1.393(4) . ? C58 C62 1.514(4) . ? C59 C60 1.384(4) . ? C59 H59 0.9500 . ? C60 C61 1.426(4) . ? C60 C63 1.542(4) . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 C65 1.530(4) . ? C63 C64 1.538(4) . ? C63 C66 1.540(4) . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? 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 1.515(4) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C68 C69 1.385(4) . ? C68 C73 1.424(4) . ? C69 C70 1.387(4) . ? C69 H69 0.9500 . ? C70 C71 1.404(4) . ? C70 C74 1.504(4) . ? C71 C72 1.386(4) . ? C71 H71 0.9500 . ? C72 C73 1.423(4) . ? C72 C75 1.532(4) . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C75 C76 1.529(5) . ? C75 C78 1.533(4) . ? C75 C77 1.538(4) . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 0.9800 . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 C80 1.510(6) . ? C79 H79A 0.9900 . ? C79 H79B 0.9900 . ? C80 H80A 0.9900 . ? C80 H80B 0.9900 . ? C81 C82 1.500(6) . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? C83 C84 1.493(6) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? C85 C86 1.481(5) . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C86 H86A 0.9900 . ? C86 H86B 0.9900 . ? C87 C88 1.490(5) . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C88 H88A 0.9900 . ? C88 H88B 0.9900 . ? C89 C90 1.467(6) . ? C89 H89A 0.9900 . ? C89 H89B 0.9900 . ? C90 H90A 0.9900 . ? C90 H90B 0.9900 . ? C91 C92 1.379(18) . ? C91 C92A 1.610(14) . ? C91 H91A 0.9900 . ? C91 H91B 0.9900 . ? C91 H91C 0.9900 . ? C91 H91D 0.9900 . ? C92 C93 1.69(2) . ? C92 H92A 0.9900 . ? C92 H92B 0.9900 . ? C93 C92A 1.421(14) . ? C93 C94 1.522(5) . ? C93 H93A 0.9900 . ? C93 H93B 0.9900 . ? C93 H93C 0.9900 . ? C93 H93D 0.9900 . ? C94 H94A 0.9900 . ? C94 H94B 0.9900 . ? C95 C96 1.456(8) . ? C95 H95A 0.9900 . ? C95 H95B 0.9900 . ? C96 C97 1.492(6) . ? C96 C95A 1.533(17) . ? C96 H96A 0.9900 . ? C96 H96B 0.9900 . ? C96 H96C 0.9900 . ? C96 H96D 0.9900 . ? C97 C98 1.469(6) . ? C97 H97A 0.9900 . ? C97 H97B 0.9900 . ? C98 H98A 0.9900 . ? C98 H98B 0.9900 . ? C95A H95C 0.9900 . ? C95A H95D 0.9900 . ? C92A H92C 0.9900 . ? C92A H92D 0.9900 . ? 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 O5 Y1 O4 154.91(7) . . ? O5 Y1 O1 94.52(8) . . ? O4 Y1 O1 92.03(8) . . ? O5 Y1 O2 88.85(7) . . ? O4 Y1 O2 95.65(8) . . ? O1 Y1 O2 154.27(7) . . ? O5 Y1 N1 105.36(7) . . ? O4 Y1 N1 99.72(7) . . ? O1 Y1 N1 75.51(7) . . ? O2 Y1 N1 79.00(7) . . ? O5 Y1 N3 75.93(7) . . ? O4 Y1 N3 78.98(7) . . ? O1 Y1 N3 104.79(7) . . ? O2 Y1 N3 100.77(7) . . ? N1 Y1 N3 178.67(7) . . ? O14 Na1 O13 163.84(10) . . ? O14 Na1 O9 95.78(10) . . ? O13 Na1 O9 84.28(9) . . ? O14 Na1 O11 83.74(9) . . ? O13 Na1 O11 83.82(9) . . ? O9 Na1 O11 129.50(9) . . ? O14 Na1 O10 82.00(8) . . ? O13 Na1 O10 83.51(9) . . ? O9 Na1 O10 64.21(9) . . ? O11 Na1 O10 65.76(9) . . ? O14 Na1 O8 83.06(9) . . ? O13 Na1 O8 111.29(9) . . ? O9 Na1 O8 65.16(9) . . ? O11 Na1 O8 161.32(9) . . ? O10 Na1 O8 125.01(10) . . ? O14 Na1 O12 84.25(9) . . ? O13 Na1 O12 98.96(9) . . ? O9 Na1 O12 168.26(9) . . ? O11 Na1 O12 62.23(8) . . ? O10 Na1 O12 127.24(9) . . ? O8 Na1 O12 103.26(8) . . ? C18 O1 Y1 143.54(18) . . ? C34 O2 Y1 134.06(17) . . ? C10 O3 C11 115.6(2) . . ? C73 O4 Y1 137.60(16) . . ? C61 O5 Y1 143.18(17) . . ? C49 O6 C50 114.1(2) . . ? C89 O7 C88 114.2(3) . . ? C79 O8 C90 113.9(3) . . ? C79 O8 Na1 106.9(2) . . ? C90 O8 Na1 120.9(2) . . ? C81 O9 C80 112.2(3) . . ? C81 O9 Na1 119.5(3) . . ? C80 O9 Na1 116.1(2) . . ? C83 O10 C82 112.4(3) . . ? C83 O10 Na1 111.3(2) . . ? C82 O10 Na1 109.2(2) . . ? C85 O11 C84 111.9(3) . . ? C85 O11 Na1 112.2(2) . . ? C84 O11 Na1 110.5(2) . . ? C86 O12 C87 111.1(3) . . ? C86 O12 Na1 114.6(2) . . ? C87 O12 Na1 122.06(18) . . ? C94 O13 C91 106.6(3) . . ? C94 O13 Na1 119.5(2) . . ? C91 O13 Na1 120.4(2) . . ? C95A O14 C98 102.0(7) . . ? C95A O14 C95 31.8(7) . . ? C98 O14 C95 108.0(4) . . ? C95A O14 Na1 137.9(7) . . ? C98 O14 Na1 119.9(2) . . ? C95 O14 Na1 120.0(4) . . ? C16 N1 C15 112.6(2) . . ? C16 N1 C28 107.8(2) . . ? C15 N1 C28 112.1(2) . . ? C16 N1 Y1 103.01(15) . . ? C15 N1 Y1 111.98(16) . . ? C28 N1 Y1 108.92(16) . . ? C11 N2 C12 108.1(2) . . ? C11 N2 C14 114.6(2) . . ? C12 N2 C14 113.4(2) . . ? C54 N3 C55 112.3(2) . . ? C54 N3 C67 112.0(2) . . ? C55 N3 C67 107.2(2) . . ? C54 N3 Y1 112.64(16) . . ? C55 N3 Y1 104.42(16) . . ? C67 N3 Y1 107.77(15) . . ? C50 N4 C51 107.6(2) . . ? C50 N4 C53 112.5(3) . . ? C51 N4 C53 112.9(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 . . ? C3 C2 C4 110.3(3) . . ? C3 C2 C5 109.3(3) . . ? C4 C2 C5 110.8(2) . . ? C3 C2 C1 106.9(3) . . ? C4 C2 C1 107.3(3) . . ? C5 C2 C1 112.1(3) . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C2 C4 H4A 109.5 . . ? C2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C6 C5 C10 116.3(3) . . ? C6 C5 C2 121.3(3) . . ? C10 C5 C2 122.3(3) . . ? C5 C6 C7 123.8(3) . . ? C5 C6 H6 118.1 . . ? C7 C6 H6 118.1 . . ? C6 C7 C8 117.8(3) . . ? C6 C7 C13 121.0(3) . . ? C8 C7 C13 121.2(3) . . ? C9 C8 C7 121.0(3) . . ? C9 C8 H8 119.5 . . ? C7 C8 H8 119.5 . . ? C8 C9 C10 119.4(3) . . ? C8 C9 C12 120.2(3) . . ? C10 C9 C12 120.4(3) . . ? O3 C10 C9 120.3(3) . . ? O3 C10 C5 118.1(3) . . ? C9 C10 C5 121.5(3) . . ? N2 C11 O3 114.8(2) . . ? N2 C11 H11A 108.6 . . ? O3 C11 H11A 108.6 . . ? N2 C11 H11B 108.6 . . ? O3 C11 H11B 108.6 . . ? H11A C11 H11B 107.6 . . ? N2 C12 C9 112.8(3) . . ? N2 C12 H12A 109.0 . . ? C9 C12 H12A 109.0 . . ? N2 C12 H12B 109.0 . . ? C9 C12 H12B 109.0 . . ? H12A C12 H12B 107.8 . . ? C7 C13 H13A 109.5 . . ? C7 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C7 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? N2 C14 C15 107.9(2) . . ? N2 C14 H14A 110.1 . . ? C15 C14 H14A 110.1 . . ? N2 C14 H14B 110.1 . . ? C15 C14 H14B 110.1 . . ? H14A C14 H14B 108.4 . . ? N1 C15 C14 116.2(2) . . ? N1 C15 H15A 108.2 . . ? C14 C15 H15A 108.2 . . ? N1 C15 H15B 108.2 . . ? C14 C15 H15B 108.2 . . ? H15A C15 H15B 107.4 . . ? N1 C16 C17 116.3(2) . . ? N1 C16 H16A 108.2 . . ? C17 C16 H16A 108.2 . . ? N1 C16 H16B 108.2 . . ? C17 C16 H16B 108.2 . . ? H16A C16 H16B 107.4 . . ? C22 C17 C18 120.5(3) . . ? C22 C17 C16 119.6(2) . . ? C18 C17 C16 119.9(3) . . ? O1 C18 C17 118.5(3) . . ? O1 C18 C19 122.7(3) . . ? C17 C18 C19 118.8(3) . . ? C20 C19 C18 117.7(3) . . ? C20 C19 C24 121.6(3) . . ? C18 C19 C24 120.6(3) . . ? C21 C20 C19 123.5(3) . . ? C21 C20 H20 118.3 . . ? C19 C20 H20 118.3 . . ? C22 C21 C20 117.8(3) . . ? C22 C21 C23 121.2(3) . . ? C20 C21 C23 120.9(3) . . ? C21 C22 C17 121.6(3) . . ? C21 C22 H22 119.2 . . ? C17 C22 H22 119.2 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C26 C24 C27 107.6(3) . . ? C26 C24 C25 110.1(3) . . ? C27 C24 C25 108.1(3) . . ? C26 C24 C19 111.0(3) . . ? C27 C24 C19 111.4(3) . . ? C25 C24 C19 108.7(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 . . ? C24 C27 H27A 109.5 . . ? C24 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C24 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N1 C28 C29 116.0(2) . . ? N1 C28 H28A 108.3 . . ? C29 C28 H28A 108.3 . . ? N1 C28 H28B 108.3 . . ? C29 C28 H28B 108.3 . . ? H28A C28 H28B 107.4 . . ? C30 C29 C34 119.9(3) . . ? C30 C29 C28 121.7(3) . . ? C34 C29 C28 118.2(2) . . ? C31 C30 C29 121.3(3) . . ? C31 C30 H30 119.4 . . ? C29 C30 H30 119.4 . . ? C30 C31 C32 117.6(3) . . ? C30 C31 C39 122.2(3) . . ? C32 C31 C39 120.2(3) . . ? C33 C32 C31 123.6(3) . . ? C33 C32 H32 118.2 . . ? C31 C32 H32 118.2 . . ? C32 C33 C34 117.8(3) . . ? C32 C33 C35 121.2(3) . . ? C34 C33 C35 120.9(2) . . ? O2 C34 C29 118.3(3) . . ? O2 C34 C33 122.4(2) . . ? C29 C34 C33 119.2(3) . . ? C37 C35 C36 107.8(3) . . ? C37 C35 C33 109.4(2) . . ? C36 C35 C33 111.9(2) . . ? C37 C35 C38 110.4(3) . . ? C36 C35 C38 107.1(3) . . ? C33 C35 C38 110.2(3) . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 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 . . ? C35 C38 H38A 109.5 . . ? C35 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C35 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C31 C39 H39A 109.5 . . ? C31 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C31 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C43 C40 C44 110.2(3) . . ? C43 C40 C41 107.9(3) . . ? C44 C40 C41 111.2(3) . . ? C43 C40 C42 110.6(3) . . ? C44 C40 C42 110.0(3) . . ? C41 C40 C42 107.0(3) . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C40 C42 H42A 109.5 . . ? C40 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C40 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C40 C43 H43A 109.5 . . ? C40 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C40 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C45 C44 C49 115.7(3) . . ? C45 C44 C40 122.6(3) . . ? C49 C44 C40 121.7(3) . . ? C46 C45 C44 124.2(3) . . ? C46 C45 H45 117.9 . . ? C44 C45 H45 117.9 . . ? C45 C46 C47 117.9(3) . . ? C45 C46 C52 121.5(3) . . ? C47 C46 C52 120.6(3) . . ? C46 C47 C48 121.0(3) . . ? C46 C47 H47 119.5 . . ? C48 C47 H47 119.5 . . ? C47 C48 C49 119.2(3) . . ? C47 C48 C51 120.1(3) . . ? C49 C48 C51 120.7(3) . . ? O6 C49 C48 120.3(3) . . ? O6 C49 C44 118.0(3) . . ? C48 C49 C44 121.7(3) . . ? N4 C50 O6 113.3(2) . . ? N4 C50 H50A 108.9 . . ? O6 C50 H50A 108.9 . . ? N4 C50 H50B 108.9 . . ? O6 C50 H50B 108.9 . . ? H50A C50 H50B 107.7 . . ? N4 C51 C48 112.5(3) . . ? N4 C51 H51A 109.1 . . ? C48 C51 H51A 109.1 . . ? N4 C51 H51B 109.1 . . ? C48 C51 H51B 109.1 . . ? H51A C51 H51B 107.8 . . ? C46 C52 H52A 109.5 . . ? C46 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C46 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? N4 C53 C54 108.7(2) . . ? N4 C53 H53A 110.0 . . ? C54 C53 H53A 110.0 . . ? N4 C53 H53B 110.0 . . ? C54 C53 H53B 110.0 . . ? H53A C53 H53B 108.3 . . ? N3 C54 C53 116.4(2) . . ? N3 C54 H54A 108.2 . . ? C53 C54 H54A 108.2 . . ? N3 C54 H54B 108.2 . . ? C53 C54 H54B 108.2 . . ? H54A C54 H54B 107.3 . . ? C56 C55 N3 116.1(2) . . ? C56 C55 H55A 108.2 . . ? N3 C55 H55A 108.2 . . ? C56 C55 H55B 108.2 . . ? N3 C55 H55B 108.2 . . ? H55A C55 H55B 107.4 . . ? C57 C56 C61 120.3(3) . . ? C57 C56 C55 119.5(3) . . ? C61 C56 C55 120.2(2) . . ? C56 C57 C58 121.7(3) . . ? C56 C57 H57 119.1 . . ? C58 C57 H57 119.1 . . ? C57 C58 C59 117.1(3) . . ? C57 C58 C62 121.3(3) . . ? C59 C58 C62 121.5(3) . . ? C60 C59 C58 124.1(3) . . ? C60 C59 H59 117.9 . . ? C58 C59 H59 117.9 . . ? C59 C60 C61 117.6(3) . . ? C59 C60 C63 122.2(2) . . ? C61 C60 C63 120.2(2) . . ? O5 C61 C56 118.6(2) . . ? O5 C61 C60 122.3(2) . . ? C56 C61 C60 119.0(2) . . ? C58 C62 H62A 109.5 . . ? C58 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C58 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C65 C63 C64 109.7(2) . . ? C65 C63 C66 108.0(2) . . ? C64 C63 C66 107.3(3) . . ? C65 C63 C60 110.5(3) . . ? C64 C63 C60 109.9(2) . . ? C66 C63 C60 111.4(2) . . ? C63 C64 H64A 109.5 . . ? C63 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C63 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C63 C65 H65A 109.5 . . ? C63 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C63 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C63 C66 H66A 109.5 . . ? C63 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C63 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? N3 C67 C68 115.5(2) . . ? N3 C67 H67A 108.4 . . ? C68 C67 H67A 108.4 . . ? N3 C67 H67B 108.4 . . ? C68 C67 H67B 108.4 . . ? H67A C67 H67B 107.5 . . ? C69 C68 C73 120.8(3) . . ? C69 C68 C67 120.9(2) . . ? C73 C68 C67 118.1(3) . . ? C68 C69 C70 121.3(3) . . ? C68 C69 H69 119.4 . . ? C70 C69 H69 119.4 . . ? C69 C70 C71 117.4(3) . . ? C69 C70 C74 122.4(3) . . ? C71 C70 C74 120.1(3) . . ? C72 C71 C70 123.9(3) . . ? C72 C71 H71 118.1 . . ? C70 C71 H71 118.1 . . ? C71 C72 C73 117.9(2) . . ? C71 C72 C75 121.6(3) . . ? C73 C72 C75 120.5(3) . . ? O4 C73 C72 122.9(2) . . ? O4 C73 C68 118.7(3) . . ? C72 C73 C68 118.4(3) . . ? C70 C74 H74A 109.5 . . ? C70 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C70 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C76 C75 C72 109.9(3) . . ? C76 C75 C78 107.6(3) . . ? C72 C75 C78 112.2(3) . . ? C76 C75 C77 110.1(3) . . ? C72 C75 C77 109.7(2) . . ? C78 C75 C77 107.3(3) . . ? C75 C76 H76A 109.5 . . ? C75 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C75 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? C75 C77 H77A 109.5 . . ? C75 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? C75 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C75 C78 H78A 109.5 . . ? C75 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C75 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? O8 C79 C80 107.9(3) . . ? O8 C79 H79A 110.1 . . ? C80 C79 H79A 110.1 . . ? O8 C79 H79B 110.1 . . ? C80 C79 H79B 110.1 . . ? H79A C79 H79B 108.4 . . ? O9 C80 C79 108.5(3) . . ? O9 C80 H80A 110.0 . . ? C79 C80 H80A 110.0 . . ? O9 C80 H80B 110.0 . . ? C79 C80 H80B 110.0 . . ? H80A C80 H80B 108.4 . . ? O9 C81 C82 108.7(3) . . ? O9 C81 H81A 109.9 . . ? C82 C81 H81A 109.9 . . ? O9 C81 H81B 109.9 . . ? C82 C81 H81B 109.9 . . ? H81A C81 H81B 108.3 . . ? O10 C82 C81 107.1(3) . . ? O10 C82 H82A 110.3 . . ? C81 C82 H82A 110.3 . . ? O10 C82 H82B 110.3 . . ? C81 C82 H82B 110.3 . . ? H82A C82 H82B 108.5 . . ? O10 C83 C84 107.3(3) . . ? O10 C83 H83A 110.3 . . ? C84 C83 H83A 110.3 . . ? O10 C83 H83B 110.3 . . ? C84 C83 H83B 110.3 . . ? H83A C83 H83B 108.5 . . ? O11 C84 C83 108.4(3) . . ? O11 C84 H84A 110.0 . . ? C83 C84 H84A 110.0 . . ? O11 C84 H84B 110.0 . . ? C83 C84 H84B 110.0 . . ? H84A C84 H84B 108.4 . . ? O11 C85 C86 109.1(3) . . ? O11 C85 H85A 109.9 . . ? C86 C85 H85A 109.9 . . ? O11 C85 H85B 109.9 . . ? C86 C85 H85B 109.9 . . ? H85A C85 H85B 108.3 . . ? O12 C86 C85 108.5(3) . . ? O12 C86 H86A 110.0 . . ? C85 C86 H86A 110.0 . . ? O12 C86 H86B 110.0 . . ? C85 C86 H86B 110.0 . . ? H86A C86 H86B 108.4 . . ? O12 C87 C88 108.6(3) . . ? O12 C87 H87A 110.0 . . ? C88 C87 H87A 110.0 . . ? O12 C87 H87B 110.0 . . ? C88 C87 H87B 110.0 . . ? H87A C87 H87B 108.3 . . ? O7 C88 C87 108.5(3) . . ? O7 C88 H88A 110.0 . . ? C87 C88 H88A 110.0 . . ? O7 C88 H88B 110.0 . . ? C87 C88 H88B 110.0 . . ? H88A C88 H88B 108.4 . . ? O7 C89 C90 112.0(3) . . ? O7 C89 H89A 109.2 . . ? C90 C89 H89A 109.2 . . ? O7 C89 H89B 109.2 . . ? C90 C89 H89B 109.2 . . ? H89A C89 H89B 107.9 . . ? O8 C90 C89 111.4(4) . . ? O8 C90 H90A 109.4 . . ? C89 C90 H90A 109.4 . . ? O8 C90 H90B 109.4 . . ? C89 C90 H90B 109.4 . . ? H90A C90 H90B 108.0 . . ? C92 C91 O13 108.9(9) . . ? C92 C91 C92A 29.7(8) . . ? O13 C91 C92A 103.2(5) . . ? C92 C91 H91A 109.9 . . ? O13 C91 H91A 109.9 . . ? C92A C91 H91A 136.2 . . ? C92 C91 H91B 109.9 . . ? O13 C91 H91B 109.9 . . ? C92A C91 H91B 85.7 . . ? H91A C91 H91B 108.3 . . ? C92 C91 H91C 130.1 . . ? O13 C91 H91C 111.1 . . ? C92A C91 H91C 111.1 . . ? H91A C91 H91C 83.0 . . ? H91B C91 H91C 27.2 . . ? C92 C91 H91D 82.3 . . ? O13 C91 H91D 111.1 . . ? C92A C91 H91D 111.1 . . ? H91A C91 H91D 29.6 . . ? H91B C91 H91D 130.0 . . ? H91C C91 H91D 109.1 . . ? C91 C92 C93 102.6(11) . . ? C91 C92 H92A 111.2 . . ? C93 C92 H92A 111.2 . . ? C91 C92 H92B 111.2 . . ? C93 C92 H92B 111.2 . . ? H92A C92 H92B 109.2 . . ? C92A C93 C94 106.9(6) . . ? C92A C93 C92 27.9(6) . . ? C94 C93 C92 90.4(7) . . ? C92A C93 H93A 123.0 . . ? C94 C93 H93A 113.6 . . ? C92 C93 H93A 113.6 . . ? C92A C93 H93B 86.1 . . ? C94 C93 H93B 113.6 . . ? C92 C93 H93B 113.6 . . ? H93A C93 H93B 110.9 . . ? C92A C93 H93C 110.3 . . ? C94 C93 H93C 110.3 . . ? C92 C93 H93C 138.2 . . ? H93A C93 H93C 91.5 . . ? H93B C93 H93C 25.0 . . ? C92A C93 H93D 110.3 . . ? C94 C93 H93D 110.3 . . ? C92 C93 H93D 96.6 . . ? H93A C93 H93D 17.8 . . ? H93B C93 H93D 125.4 . . ? H93C C93 H93D 108.6 . . ? O13 C94 C93 105.8(3) . . ? O13 C94 H94A 110.6 . . ? C93 C94 H94A 110.6 . . ? O13 C94 H94B 110.6 . . ? C93 C94 H94B 110.6 . . ? H94A C94 H94B 108.7 . . ? C96 C95 O14 105.4(5) . . ? C96 C95 H95A 110.7 . . ? O14 C95 H95A 110.7 . . ? C96 C95 H95B 110.7 . . ? O14 C95 H95B 110.7 . . ? H95A C95 H95B 108.8 . . ? C95 C96 C97 103.9(4) . . ? C95 C96 C95A 30.1(6) . . ? C97 C96 C95A 101.9(6) . . ? C95 C96 H96A 111.0 . . ? C97 C96 H96A 111.0 . . ? C95A C96 H96A 84.4 . . ? C95 C96 H96B 111.0 . . ? C97 C96 H96B 111.0 . . ? C95A C96 H96B 135.9 . . ? H96A C96 H96B 109.0 . . ? C95 C96 H96C 83.2 . . ? C97 C96 H96C 111.4 . . ? C95A C96 H96C 111.4 . . ? H96A C96 H96C 129.9 . . ? H96B C96 H96C 29.1 . . ? C95 C96 H96D 133.8 . . ? C97 C96 H96D 111.4 . . ? C95A C96 H96D 111.4 . . ? H96A C96 H96D 28.2 . . ? H96B C96 H96D 83.4 . . ? H96C C96 H96D 109.3 . . ? C98 C97 C96 102.9(3) . . ? C98 C97 H97A 111.2 . . ? C96 C97 H97A 111.2 . . ? C98 C97 H97B 111.2 . . ? C96 C97 H97B 111.2 . . ? H97A C97 H97B 109.1 . . ? O14 C98 C97 107.2(3) . . ? O14 C98 H98A 110.3 . . ? C97 C98 H98A 110.3 . . ? O14 C98 H98B 110.3 . . ? C97 C98 H98B 110.3 . . ? H98A C98 H98B 108.5 . . ? O14 C95A C96 108.2(12) . . ? O14 C95A H95C 110.1 . . ? C96 C95A H95C 110.1 . . ? O14 C95A H95D 110.1 . . ? C96 C95A H95D 110.1 . . ? H95C C95A H95D 108.4 . . ? C93 C92A C91 104.9(7) . . ? C93 C92A H92C 110.8 . . ? C91 C92A H92C 110.8 . . ? C93 C92A H92D 110.8 . . ? C91 C92A H92D 110.8 . . ? H92C C92A H92D 108.8 . . ? 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 O5 Y1 O1 C18 -96.4(3) . . . . ? O4 Y1 O1 C18 107.9(3) . . . . ? O2 Y1 O1 C18 0.4(4) . . . . ? N1 Y1 O1 C18 8.4(3) . . . . ? N3 Y1 O1 C18 -173.0(3) . . . . ? O5 Y1 O2 C34 143.5(3) . . . . ? O4 Y1 O2 C34 -61.2(3) . . . . ? O1 Y1 O2 C34 45.5(3) . . . . ? N1 Y1 O2 C34 37.6(2) . . . . ? N3 Y1 O2 C34 -141.0(2) . . . . ? O5 Y1 O4 C73 28.5(4) . . . . ? O1 Y1 O4 C73 133.7(3) . . . . ? O2 Y1 O4 C73 -70.9(3) . . . . ? N1 Y1 O4 C73 -150.7(3) . . . . ? N3 Y1 O4 C73 29.0(3) . . . . ? O4 Y1 O5 C61 2.2(4) . . . . ? O1 Y1 O5 C61 -102.4(3) . . . . ? O2 Y1 O5 C61 103.1(3) . . . . ? N1 Y1 O5 C61 -178.6(3) . . . . ? N3 Y1 O5 C61 1.7(3) . . . . ? O14 Na1 O8 C79 -120.6(2) . . . . ? O13 Na1 O8 C79 51.7(3) . . . . ? O9 Na1 O8 C79 -20.9(2) . . . . ? O11 Na1 O8 C79 -165.9(3) . . . . ? O10 Na1 O8 C79 -45.5(3) . . . . ? O12 Na1 O8 C79 157.0(2) . . . . ? O14 Na1 O8 C90 106.8(3) . . . . ? O13 Na1 O8 C90 -80.8(3) . . . . ? O9 Na1 O8 C90 -153.5(3) . . . . ? O11 Na1 O8 C90 61.5(4) . . . . ? O10 Na1 O8 C90 -178.0(3) . . . . ? O12 Na1 O8 C90 24.4(3) . . . . ? O14 Na1 O9 C81 -74.3(3) . . . . ? O13 Na1 O9 C81 89.4(3) . . . . ? O11 Na1 O9 C81 12.3(3) . . . . ? O10 Na1 O9 C81 3.9(3) . . . . ? O8 Na1 O9 C81 -153.9(3) . . . . ? O12 Na1 O9 C81 -163.9(4) . . . . ? O14 Na1 O9 C80 65.2(3) . . . . ? O13 Na1 O9 C80 -131.0(3) . . . . ? O11 Na1 O9 C80 151.8(3) . . . . ? O10 Na1 O9 C80 143.4(3) . . . . ? O8 Na1 O9 C80 -14.4(3) . . . . ? O12 Na1 O9 C80 -24.4(6) . . . . ? O14 Na1 O10 C83 -106.5(3) . . . . ? O13 Na1 O10 C83 66.4(2) . . . . ? O9 Na1 O10 C83 153.1(3) . . . . ? O11 Na1 O10 C83 -19.8(2) . . . . ? O8 Na1 O10 C83 177.9(2) . . . . ? O12 Na1 O10 C83 -30.0(3) . . . . ? O14 Na1 O10 C82 128.9(3) . . . . ? O13 Na1 O10 C82 -58.3(2) . . . . ? O9 Na1 O10 C82 28.5(2) . . . . ? O11 Na1 O10 C82 -144.4(3) . . . . ? O8 Na1 O10 C82 53.2(3) . . . . ? O12 Na1 O10 C82 -154.6(2) . . . . ? O14 Na1 O11 C85 -57.6(2) . . . . ? O13 Na1 O11 C85 132.7(2) . . . . ? O9 Na1 O11 C85 -149.9(2) . . . . ? O10 Na1 O11 C85 -141.6(2) . . . . ? O8 Na1 O11 C85 -12.4(4) . . . . ? O12 Na1 O11 C85 29.2(2) . . . . ? O14 Na1 O11 C84 68.1(2) . . . . ? O13 Na1 O11 C84 -101.6(2) . . . . ? O9 Na1 O11 C84 -24.2(3) . . . . ? O10 Na1 O11 C84 -15.9(2) . . . . ? O8 Na1 O11 C84 113.3(3) . . . . ? O12 Na1 O11 C84 154.9(3) . . . . ? O14 Na1 O12 C86 89.7(2) . . . . ? O13 Na1 O12 C86 -74.3(2) . . . . ? O9 Na1 O12 C86 -179.5(4) . . . . ? O11 Na1 O12 C86 3.8(2) . . . . ? O10 Na1 O12 C86 14.4(3) . . . . ? O8 Na1 O12 C86 171.2(2) . . . . ? O14 Na1 O12 C87 -131.4(2) . . . . ? O13 Na1 O12 C87 64.6(2) . . . . ? O9 Na1 O12 C87 -40.7(6) . . . . ? O11 Na1 O12 C87 142.7(2) . . . . ? O10 Na1 O12 C87 153.2(2) . . . . ? O8 Na1 O12 C87 -50.0(2) . . . . ? O14 Na1 O13 C94 -91.1(4) . . . . ? O9 Na1 O13 C94 177.8(3) . . . . ? O11 Na1 O13 C94 -51.3(2) . . . . ? O10 Na1 O13 C94 -117.5(3) . . . . ? O8 Na1 O13 C94 117.3(2) . . . . ? O12 Na1 O13 C94 9.2(3) . . . . ? O14 Na1 O13 C91 133.3(4) . . . . ? O9 Na1 O13 C91 42.3(3) . . . . ? O11 Na1 O13 C91 173.2(3) . . . . ? O10 Na1 O13 C91 106.9(3) . . . . ? O8 Na1 O13 C91 -18.2(3) . . . . ? O12 Na1 O13 C91 -126.3(3) . . . . ? O13 Na1 O14 C95A -33.8(14) . . . . ? O9 Na1 O14 C95A 55.6(14) . . . . ? O11 Na1 O14 C95A -73.6(14) . . . . ? O10 Na1 O14 C95A -7.3(14) . . . . ? O8 Na1 O14 C95A 119.7(14) . . . . ? O12 Na1 O14 C95A -136.2(14) . . . . ? O13 Na1 O14 C98 153.9(4) . . . . ? O9 Na1 O14 C98 -116.7(3) . . . . ? O11 Na1 O14 C98 114.1(3) . . . . ? O10 Na1 O14 C98 -179.6(3) . . . . ? O8 Na1 O14 C98 -52.6(3) . . . . ? O12 Na1 O14 C98 51.5(3) . . . . ? O13 Na1 O14 C95 -68.1(6) . . . . ? O9 Na1 O14 C95 21.3(5) . . . . ? O11 Na1 O14 C95 -107.9(5) . . . . ? O10 Na1 O14 C95 -41.6(5) . . . . ? O8 Na1 O14 C95 85.3(5) . . . . ? O12 Na1 O14 C95 -170.5(5) . . . . ? O5 Y1 N1 C16 44.32(17) . . . . ? O4 Y1 N1 C16 -136.03(16) . . . . ? O1 Y1 N1 C16 -46.45(16) . . . . ? O2 Y1 N1 C16 130.04(16) . . . . ? N3 Y1 N1 C16 -150(3) . . . . ? O5 Y1 N1 C15 165.59(18) . . . . ? O4 Y1 N1 C15 -14.76(19) . . . . ? O1 Y1 N1 C15 74.83(18) . . . . ? O2 Y1 N1 C15 -108.69(19) . . . . ? N3 Y1 N1 C15 -28(3) . . . . ? O5 Y1 N1 C28 -69.90(17) . . . . ? O4 Y1 N1 C28 109.74(17) . . . . ? O1 Y1 N1 C28 -160.67(18) . . . . ? O2 Y1 N1 C28 15.82(16) . . . . ? N3 Y1 N1 C28 96(3) . . . . ? O5 Y1 N3 C54 78.83(17) . . . . ? O4 Y1 N3 C54 -100.95(18) . . . . ? O1 Y1 N3 C54 169.85(17) . . . . ? O2 Y1 N3 C54 -7.22(18) . . . . ? N1 Y1 N3 C54 -87(3) . . . . ? O5 Y1 N3 C55 -43.26(16) . . . . ? O4 Y1 N3 C55 136.95(17) . . . . ? O1 Y1 N3 C55 47.76(17) . . . . ? O2 Y1 N3 C55 -129.32(16) . . . . ? N1 Y1 N3 C55 151(3) . . . . ? O5 Y1 N3 C67 -157.08(19) . . . . ? O4 Y1 N3 C67 23.13(17) . . . . ? O1 Y1 N3 C67 -66.06(18) . . . . ? O2 Y1 N3 C67 116.87(18) . . . . ? N1 Y1 N3 C67 37(3) . . . . ? C3 C2 C5 C6 -114.5(3) . . . . ? C4 C2 C5 C6 123.7(3) . . . . ? C1 C2 C5 C6 3.9(4) . . . . ? C3 C2 C5 C10 62.5(4) . . . . ? C4 C2 C5 C10 -59.3(4) . . . . ? C1 C2 C5 C10 -179.2(3) . . . . ? C10 C5 C6 C7 0.1(5) . . . . ? C2 C5 C6 C7 177.2(3) . . . . ? C5 C6 C7 C8 0.0(5) . . . . ? C5 C6 C7 C13 178.5(3) . . . . ? C6 C7 C8 C9 -0.2(5) . . . . ? C13 C7 C8 C9 -178.7(3) . . . . ? C7 C8 C9 C10 0.3(4) . . . . ? C7 C8 C9 C12 -177.7(3) . . . . ? C11 O3 C10 C9 14.4(4) . . . . ? C11 O3 C10 C5 -167.2(2) . . . . ? C8 C9 C10 O3 178.1(3) . . . . ? C12 C9 C10 O3 -3.9(4) . . . . ? C8 C9 C10 C5 -0.2(4) . . . . ? C12 C9 C10 C5 177.8(3) . . . . ? C6 C5 C10 O3 -178.3(3) . . . . ? C2 C5 C10 O3 4.5(4) . . . . ? C6 C5 C10 C9 0.0(4) . . . . ? C2 C5 C10 C9 -177.1(3) . . . . ? C12 N2 C11 O3 61.1(3) . . . . ? C14 N2 C11 O3 -66.4(3) . . . . ? C10 O3 C11 N2 -44.6(3) . . . . ? C11 N2 C12 C9 -47.6(3) . . . . ? C14 N2 C12 C9 80.5(3) . . . . ? C8 C9 C12 N2 -160.5(3) . . . . ? C10 C9 C12 N2 21.5(4) . . . . ? C11 N2 C14 C15 -153.5(3) . . . . ? C12 N2 C14 C15 81.8(3) . . . . ? C16 N1 C15 C14 -57.4(3) . . . . ? C28 N1 C15 C14 64.3(3) . . . . ? Y1 N1 C15 C14 -173.0(2) . . . . ? N2 C14 C15 N1 -175.6(2) . . . . ? C15 N1 C16 C17 -42.8(3) . . . . ? C28 N1 C16 C17 -166.9(2) . . . . ? Y1 N1 C16 C17 78.0(2) . . . . ? N1 C16 C17 C22 127.4(3) . . . . ? N1 C16 C17 C18 -54.2(3) . . . . ? Y1 O1 C18 C17 16.2(5) . . . . ? Y1 O1 C18 C19 -162.7(2) . . . . ? C22 C17 C18 O1 176.6(3) . . . . ? C16 C17 C18 O1 -1.8(4) . . . . ? C22 C17 C18 C19 -4.4(4) . . . . ? C16 C17 C18 C19 177.1(2) . . . . ? O1 C18 C19 C20 -176.5(3) . . . . ? C17 C18 C19 C20 4.6(4) . . . . ? O1 C18 C19 C24 6.3(4) . . . . ? C17 C18 C19 C24 -172.6(3) . . . . ? C18 C19 C20 C21 -1.3(5) . . . . ? C24 C19 C20 C21 175.9(3) . . . . ? C19 C20 C21 C22 -2.3(5) . . . . ? C19 C20 C21 C23 178.7(3) . . . . ? C20 C21 C22 C17 2.5(5) . . . . ? C23 C21 C22 C17 -178.5(3) . . . . ? C18 C17 C22 C21 0.8(4) . . . . ? C16 C17 C22 C21 179.3(3) . . . . ? C20 C19 C24 C26 119.3(3) . . . . ? C18 C19 C24 C26 -63.6(4) . . . . ? C20 C19 C24 C27 -0.5(4) . . . . ? C18 C19 C24 C27 176.6(3) . . . . ? C20 C19 C24 C25 -119.5(3) . . . . ? C18 C19 C24 C25 57.6(4) . . . . ? C16 N1 C28 C29 -174.1(2) . . . . ? C15 N1 C28 C29 61.5(3) . . . . ? Y1 N1 C28 C29 -63.0(2) . . . . ? N1 C28 C29 C30 -113.7(3) . . . . ? N1 C28 C29 C34 71.8(3) . . . . ? C34 C29 C30 C31 2.1(4) . . . . ? C28 C29 C30 C31 -172.3(3) . . . . ? C29 C30 C31 C32 3.5(4) . . . . ? C29 C30 C31 C39 -178.4(3) . . . . ? C30 C31 C32 C33 -3.2(4) . . . . ? C39 C31 C32 C33 178.6(3) . . . . ? C31 C32 C33 C34 -2.7(4) . . . . ? C31 C32 C33 C35 179.9(3) . . . . ? Y1 O2 C34 C29 -45.4(4) . . . . ? Y1 O2 C34 C33 135.2(2) . . . . ? C30 C29 C34 O2 172.4(2) . . . . ? C28 C29 C34 O2 -13.0(4) . . . . ? C30 C29 C34 C33 -8.1(4) . . . . ? C28 C29 C34 C33 166.5(2) . . . . ? C32 C33 C34 O2 -172.3(3) . . . . ? C35 C33 C34 O2 5.1(4) . . . . ? C32 C33 C34 C29 8.3(4) . . . . ? C35 C33 C34 C29 -174.3(3) . . . . ? C32 C33 C35 C37 106.4(3) . . . . ? C34 C33 C35 C37 -71.0(3) . . . . ? C32 C33 C35 C36 -13.0(4) . . . . ? C34 C33 C35 C36 169.7(3) . . . . ? C32 C33 C35 C38 -132.0(3) . . . . ? C34 C33 C35 C38 50.7(4) . . . . ? C43 C40 C44 C45 124.8(3) . . . . ? C41 C40 C44 C45 5.2(4) . . . . ? C42 C40 C44 C45 -113.1(3) . . . . ? C43 C40 C44 C49 -54.0(4) . . . . ? C41 C40 C44 C49 -173.6(3) . . . . ? C42 C40 C44 C49 68.1(4) . . . . ? C49 C44 C45 C46 1.9(5) . . . . ? C40 C44 C45 C46 -176.9(3) . . . . ? C44 C45 C46 C47 2.5(5) . . . . ? C44 C45 C46 C52 -179.1(3) . . . . ? C45 C46 C47 C48 -3.3(5) . . . . ? C52 C46 C47 C48 178.3(3) . . . . ? C46 C47 C48 C49 -0.5(5) . . . . ? C46 C47 C48 C51 178.8(3) . . . . ? C50 O6 C49 C48 13.4(4) . . . . ? C50 O6 C49 C44 -167.2(3) . . . . ? C47 C48 C49 O6 -175.4(3) . . . . ? C51 C48 C49 O6 5.3(4) . . . . ? C47 C48 C49 C44 5.2(5) . . . . ? C51 C48 C49 C44 -174.1(3) . . . . ? C45 C44 C49 O6 174.8(3) . . . . ? C40 C44 C49 O6 -6.3(4) . . . . ? C45 C44 C49 C48 -5.8(4) . . . . ? C40 C44 C49 C48 173.1(3) . . . . ? C51 N4 C50 O6 66.0(4) . . . . ? C53 N4 C50 O6 -59.0(4) . . . . ? C49 O6 C50 N4 -50.7(4) . . . . ? C50 N4 C51 C48 -44.0(3) . . . . ? C53 N4 C51 C48 80.7(3) . . . . ? C47 C48 C51 N4 -168.1(3) . . . . ? C49 C48 C51 N4 11.2(4) . . . . ? C50 N4 C53 C54 -151.6(2) . . . . ? C51 N4 C53 C54 86.3(3) . . . . ? C55 N3 C54 C53 -54.8(3) . . . . ? C67 N3 C54 C53 65.9(3) . . . . ? Y1 N3 C54 C53 -172.35(19) . . . . ? N4 C53 C54 N3 -170.1(2) . . . . ? C54 N3 C55 C56 -46.1(3) . . . . ? C67 N3 C55 C56 -169.6(2) . . . . ? Y1 N3 C55 C56 76.2(2) . . . . ? N3 C55 C56 C57 127.5(3) . . . . ? N3 C55 C56 C61 -54.3(4) . . . . ? C61 C56 C57 C58 -0.3(5) . . . . ? C55 C56 C57 C58 177.9(3) . . . . ? C56 C57 C58 C59 2.7(5) . . . . ? C56 C57 C58 C62 178.3(3) . . . . ? C57 C58 C59 C60 -1.4(5) . . . . ? C62 C58 C59 C60 -177.0(3) . . . . ? C58 C59 C60 C61 -2.2(5) . . . . ? C58 C59 C60 C63 175.3(3) . . . . ? Y1 O5 C61 C56 22.5(5) . . . . ? Y1 O5 C61 C60 -158.2(2) . . . . ? C57 C56 C61 O5 175.9(3) . . . . ? C55 C56 C61 O5 -2.3(4) . . . . ? C57 C56 C61 C60 -3.4(4) . . . . ? C55 C56 C61 C60 178.4(3) . . . . ? C59 C60 C61 O5 -174.7(3) . . . . ? C63 C60 C61 O5 7.7(4) . . . . ? C59 C60 C61 C56 4.6(4) . . . . ? C63 C60 C61 C56 -173.0(3) . . . . ? C59 C60 C63 C65 119.1(3) . . . . ? C61 C60 C63 C65 -63.5(4) . . . . ? C59 C60 C63 C64 -119.7(3) . . . . ? C61 C60 C63 C64 57.7(4) . . . . ? C59 C60 C63 C66 -1.0(4) . . . . ? C61 C60 C63 C66 176.4(3) . . . . ? C54 N3 C67 C68 56.9(3) . . . . ? C55 N3 C67 C68 -179.5(2) . . . . ? Y1 N3 C67 C68 -67.6(3) . . . . ? N3 C67 C68 C69 -116.0(3) . . . . ? N3 C67 C68 C73 69.4(3) . . . . ? C73 C68 C69 C70 1.7(4) . . . . ? C67 C68 C69 C70 -172.7(3) . . . . ? C68 C69 C70 C71 2.6(4) . . . . ? C68 C69 C70 C74 179.1(3) . . . . ? C69 C70 C71 C72 -2.0(5) . . . . ? C74 C70 C71 C72 -178.7(3) . . . . ? C70 C71 C72 C73 -2.7(5) . . . . ? C70 C71 C72 C75 177.9(3) . . . . ? Y1 O4 C73 C72 140.9(2) . . . . ? Y1 O4 C73 C68 -40.0(4) . . . . ? C71 C72 C73 O4 -174.2(3) . . . . ? C75 C72 C73 O4 5.2(4) . . . . ? C71 C72 C73 C68 6.8(4) . . . . ? C75 C72 C73 C68 -173.8(3) . . . . ? C69 C68 C73 O4 174.5(3) . . . . ? C67 C68 C73 O4 -11.0(4) . . . . ? C69 C68 C73 C72 -6.5(4) . . . . ? C67 C68 C73 C72 168.1(3) . . . . ? C71 C72 C75 C76 -127.9(3) . . . . ? C73 C72 C75 C76 52.7(4) . . . . ? C71 C72 C75 C78 -8.2(4) . . . . ? C73 C72 C75 C78 172.4(3) . . . . ? C71 C72 C75 C77 110.9(3) . . . . ? C73 C72 C75 C77 -68.4(4) . . . . ? C90 O8 C79 C80 -171.9(3) . . . . ? Na1 O8 C79 C80 51.9(3) . . . . ? C81 O9 C80 C79 -170.4(3) . . . . ? Na1 O9 C80 C79 47.2(4) . . . . ? O8 C79 C80 O9 -68.2(4) . . . . ? C80 O9 C81 C82 -175.1(3) . . . . ? Na1 O9 C81 C82 -34.1(4) . . . . ? C83 O10 C82 C81 179.5(3) . . . . ? Na1 O10 C82 C81 -56.5(3) . . . . ? O9 C81 C82 O10 60.2(4) . . . . ? C82 O10 C83 C84 175.3(3) . . . . ? Na1 O10 C83 C84 52.4(3) . . . . ? C85 O11 C84 C83 174.8(3) . . . . ? Na1 O11 C84 C83 49.0(4) . . . . ? O10 C83 C84 O11 -69.4(4) . . . . ? C84 O11 C85 C86 174.3(3) . . . . ? Na1 O11 C85 C86 -60.8(3) . . . . ? C87 O12 C86 C85 -177.2(3) . . . . ? Na1 O12 C86 C85 -33.9(3) . . . . ? O11 C85 C86 O12 62.8(4) . . . . ? C86 O12 C87 C88 -176.7(3) . . . . ? Na1 O12 C87 C88 43.2(3) . . . . ? C89 O7 C88 C87 179.9(3) . . . . ? O12 C87 C88 O7 -65.8(3) . . . . ? C88 O7 C89 C90 -79.1(5) . . . . ? C79 O8 C90 C89 -86.0(5) . . . . ? Na1 O8 C90 C89 43.6(5) . . . . ? O7 C89 C90 O8 -59.2(5) . . . . ? C94 O13 C91 C92 -3.0(11) . . . . ? Na1 O13 C91 C92 137.5(11) . . . . ? C94 O13 C91 C92A -33.3(7) . . . . ? Na1 O13 C91 C92A 107.2(7) . . . . ? O13 C91 C92 C93 -27.3(14) . . . . ? C92A C91 C92 C93 56.1(19) . . . . ? C91 C92 C93 C92A -83(2) . . . . ? C91 C92 C93 C94 44.2(12) . . . . ? C91 O13 C94 C93 36.4(4) . . . . ? Na1 O13 C94 C93 -104.6(3) . . . . ? C92A C93 C94 O13 -23.9(8) . . . . ? C92 C93 C94 O13 -46.8(8) . . . . ? C95A O14 C95 C96 71.3(15) . . . . ? C98 O14 C95 C96 -12.3(8) . . . . ? Na1 O14 C95 C96 -154.7(4) . . . . ? O14 C95 C96 C97 29.7(8) . . . . ? O14 C95 C96 C95A -60.2(14) . . . . ? C95 C96 C97 C98 -35.6(7) . . . . ? C95A C96 C97 C98 -4.8(9) . . . . ? C95A O14 C98 C97 -42.8(10) . . . . ? C95 O14 C98 C97 -10.5(6) . . . . ? Na1 O14 C98 C97 131.9(3) . . . . ? C96 C97 C98 O14 28.5(5) . . . . ? C98 O14 C95A C96 39.1(12) . . . . ? C95 O14 C95A C96 -65.9(16) . . . . ? Na1 O14 C95A C96 -134.1(7) . . . . ? C95 C96 C95A O14 75.6(17) . . . . ? C97 C96 C95A O14 -21.6(13) . . . . ? C94 C93 C92A C91 3.3(11) . . . . ? C92 C93 C92A C91 59.2(18) . . . . ? C92 C91 C92A C93 -87(2) . . . . ? O13 C91 C92A C93 17.8(11) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.736 _refine_diff_density_min -0.403 _refine_diff_density_rms 0.076 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 0.097 0.403 1312 213 ' ' 2 0.413 0.849 -0.024 20 3 ' ' 3 0.586 0.151 0.025 19 2 ' ' _platon_squeeze_details ; ; # Attachment '6537_web_deposit_cif_file_4_zhenhualiang_1312097542.YbBb2-CE.cif' data_110714_yb_bb _database_code_depnum_ccdc_archive 'CCDC 837476' #TrackingRef '6537_web_deposit_cif_file_4_zhenhualiang_1312097542.YbBb2-CE.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C78 H108 N4 O6 Yb, C20 H40 Na O8' _chemical_formula_sum 'C98 H148 N4 Na O14 Yb' _chemical_formula_weight 1802.23 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' Na Na 0.0362 0.0249 '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 Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 16.5630(4) _cell_length_b 18.4928(4) _cell_length_c 19.0775(5) _cell_angle_alpha 88.251(2) _cell_angle_beta 81.427(2) _cell_angle_gamma 75.735(2) _cell_volume 5599.8(2) _cell_formula_units_Z 2 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 20537 _cell_measurement_theta_min 2.9889 _cell_measurement_theta_max 29.5912 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.32 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.069 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1914 _exptl_absorpt_coefficient_mu 0.892 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8112 _exptl_absorpt_correction_T_max 0.8375 _exptl_absorpt_process_details ; CrysAlis PRO (Oxford Diffraction, 2010) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(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 'Xcalibur, Atlas, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.3592 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 64784 _diffrn_reflns_av_R_equivalents 0.0479 _diffrn_reflns_av_sigmaI/netI 0.0533 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.99 _diffrn_reflns_theta_max 25.35 _reflns_number_total 20442 _reflns_number_gt 17383 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement 'CrysAlis PRO (Oxford Diffraction, 2010)' _computing_data_collection 'CrysAlis PRO' _computing_data_reduction 'CrysAlis PRO' _computing_molecular_graphics 'OLEX2 (Dolomanov et al., 2009)' _computing_publication_material OLEX2 _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0560P)^2^+2.3554P] 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 20442 _refine_ls_number_parameters 1107 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0492 _refine_ls_R_factor_gt 0.0385 _refine_ls_wR_factor_ref 0.1071 _refine_ls_wR_factor_gt 0.1004 _refine_ls_goodness_of_fit_ref 1.113 _refine_ls_restrained_S_all 1.113 _refine_ls_shift/su_max 0.008 _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 0.012163(8) 0.242793(7) 0.851973(7) 0.01366(5) Uani 1 1 d . . . Na1 Na 1.00183(8) 0.25939(8) 0.27192(7) 0.0256(3) Uani 1 1 d . A . O1 O -0.07605(13) 0.30471(12) 0.93554(11) 0.0178(5) Uani 1 1 d . . . O2 O 0.06616(13) 0.15320(12) 0.77734(11) 0.0168(5) Uani 1 1 d . . . O3 O -0.42848(14) 0.15734(13) 0.84710(11) 0.0218(5) Uani 1 1 d . . . O4 O -0.03512(13) 0.32102(12) 0.77421(11) 0.0175(5) Uani 1 1 d . . . O5 O 0.09722(13) 0.18763(12) 0.92180(11) 0.0168(5) Uani 1 1 d . . . O6 O 0.44057(14) 0.33940(14) 0.73619(13) 0.0250(5) Uani 1 1 d . . . O7 O 0.87234(17) 0.17072(15) 0.26949(13) 0.0347(6) Uani 1 1 d . . . O8 O 1.00043(17) 0.17733(16) 0.15390(14) 0.0357(7) Uani 1 1 d . . . O9 O 1.02822(18) 0.32200(15) 0.15566(14) 0.0377(7) Uani 1 1 d . . . O10 O 1.08077(17) 0.36491(15) 0.27239(16) 0.0403(7) Uani 1 1 d . . . O11 O 1.02513(16) 0.29419(16) 0.39717(14) 0.0341(6) Uani 1 1 d . . . O12 O 0.96372(16) 0.16954(15) 0.38183(12) 0.0294(6) Uani 1 1 d . . . O13 O 0.88124(16) 0.36001(16) 0.29220(14) 0.0348(6) Uani 1 1 d . A . O14 O 1.13714(16) 0.18382(15) 0.26709(15) 0.0353(6) Uani 1 1 d . . . N1 N -0.10312(16) 0.17439(14) 0.86938(13) 0.0126(5) Uani 1 1 d . . . N2 N -0.32224(17) 0.22789(16) 0.81727(15) 0.0210(6) Uani 1 1 d . . . N3 N 0.12602(16) 0.31302(14) 0.83301(13) 0.0139(5) Uani 1 1 d . . . N4 N 0.34225(17) 0.26701(16) 0.72148(15) 0.0220(6) Uani 1 1 d . . . C1 C -0.5303(2) -0.0327(2) 0.8057(2) 0.0336(9) Uani 1 1 d . . . H1A H -0.5725 -0.0452 0.8425 0.050 Uiso 1 1 calc R . . H1B H -0.4804 -0.0747 0.7986 0.050 Uiso 1 1 calc R . . H1C H -0.5538 -0.0223 0.7612 0.050 Uiso 1 1 calc R . . C2 C -0.5052(2) 0.0365(2) 0.82867(18) 0.0235(8) Uani 1 1 d . . . C3 C -0.5846(2) 0.1012(2) 0.8364(2) 0.0282(8) Uani 1 1 d . . . H3A H -0.6028 0.1128 0.7899 0.042 Uiso 1 1 calc R . . H3B H -0.5721 0.1452 0.8553 0.042 Uiso 1 1 calc R . . H3C H -0.6295 0.0867 0.8688 0.042 Uiso 1 1 calc R . . C4 C -0.4736(3) 0.0186(2) 0.9002(2) 0.0330(9) Uani 1 1 d . . . H4A H -0.5158 0.0008 0.9331 0.049 Uiso 1 1 calc R . . H4B H -0.4641 0.0637 0.9197 0.049 Uiso 1 1 calc R . . H4C H -0.4207 -0.0201 0.8936 0.049 Uiso 1 1 calc R . . C5 C -0.4364(2) 0.0574(2) 0.77352(17) 0.0217(7) Uani 1 1 d . . . C6 C -0.4079(2) 0.0186(2) 0.71037(19) 0.0268(8) Uani 1 1 d . . . H6 H -0.4296 -0.0231 0.7025 0.032 Uiso 1 1 calc R . . C7 C -0.3488(2) 0.0376(2) 0.65738(18) 0.0287(8) Uani 1 1 d . . . C8 C -0.3184(2) 0.0982(2) 0.66979(17) 0.0259(8) Uani 1 1 d . . . H8 H -0.2780 0.1120 0.6346 0.031 Uiso 1 1 calc R . . C9 C -0.3448(2) 0.1399(2) 0.73185(17) 0.0210(7) Uani 1 1 d . . . C10 C -0.40294(19) 0.11877(19) 0.78383(17) 0.0194(7) Uani 1 1 d . . . C11 C -0.4067(2) 0.2284(2) 0.8488(2) 0.0254(8) Uani 1 1 d . . . H11A H -0.4462 0.2657 0.8239 0.030 Uiso 1 1 calc R . . H11B H -0.4147 0.2449 0.8987 0.030 Uiso 1 1 calc R . . C12 C -0.3115(2) 0.2065(2) 0.74252(18) 0.0235(8) Uani 1 1 d . . . H12A H -0.2509 0.1954 0.7230 0.028 Uiso 1 1 calc R . . H12B H -0.3411 0.2491 0.7158 0.028 Uiso 1 1 calc R . . C13 C -0.3186(3) -0.0079(3) 0.5901(2) 0.0415(11) Uani 1 1 d . . . H13A H -0.2736 -0.0515 0.5984 0.062 Uiso 1 1 calc R . . H13B H -0.2970 0.0227 0.5526 0.062 Uiso 1 1 calc R . . H13C H -0.3655 -0.0245 0.5758 0.062 Uiso 1 1 calc R . . C14 C -0.25655(19) 0.18277(19) 0.85546(17) 0.0178(7) Uani 1 1 d . . . H14A H -0.2422 0.1301 0.8395 0.021 Uiso 1 1 calc R . . H14B H -0.2768 0.1846 0.9070 0.021 Uiso 1 1 calc R . . C15 C -0.17869(19) 0.21506(18) 0.83966(17) 0.0163(7) Uani 1 1 d . . . H15A H -0.1636 0.2172 0.7876 0.020 Uiso 1 1 calc R . . H15B H -0.1944 0.2670 0.8579 0.020 Uiso 1 1 calc R . . C16 C -0.1187(2) 0.16656(18) 0.94833(16) 0.0154(7) Uani 1 1 d . . . H16A H -0.0636 0.1514 0.9657 0.019 Uiso 1 1 calc R . . H16B H -0.1475 0.1257 0.9595 0.019 Uiso 1 1 calc R . . C17 C -0.1702(2) 0.23521(18) 0.98852(16) 0.0168(7) Uani 1 1 d . . . C18 C -0.1463(2) 0.30337(18) 0.97896(16) 0.0162(7) Uani 1 1 d . . . C19 C -0.1984(2) 0.36740(19) 1.01557(17) 0.0201(7) Uani 1 1 d . . . C20 C -0.2671(2) 0.3587(2) 1.06399(18) 0.0244(8) Uani 1 1 d . . . H20 H -0.3010 0.4013 1.0899 0.029 Uiso 1 1 calc R . . C21 C -0.2887(2) 0.2908(2) 1.07634(18) 0.0238(8) Uani 1 1 d . . . C22 C -0.2403(2) 0.22979(19) 1.03725(17) 0.0214(7) Uani 1 1 d . . . H22 H -0.2548 0.1832 1.0436 0.026 Uiso 1 1 calc R . . C23 C -0.3647(3) 0.2850(2) 1.1292(2) 0.0371(10) Uani 1 1 d . . . H23A H -0.3473 0.2718 1.1757 0.056 Uiso 1 1 calc R . . H23B H -0.3894 0.2465 1.1134 0.056 Uiso 1 1 calc R . . H23C H -0.4065 0.3331 1.1325 0.056 Uiso 1 1 calc R . . C24 C -0.1801(2) 0.4448(2) 1.0000(2) 0.0271(8) Uani 1 1 d . . . C25 C -0.1812(3) 0.4615(2) 0.9207(2) 0.0347(9) Uani 1 1 d . . . H25A H -0.1371 0.4238 0.8927 0.052 Uiso 1 1 calc R . . H25B H -0.1708 0.5110 0.9105 0.052 Uiso 1 1 calc R . . H25C H -0.2362 0.4605 0.9084 0.052 Uiso 1 1 calc R . . C26 C -0.0949(2) 0.4470(2) 1.0207(2) 0.0347(10) Uani 1 1 d . . . H26A H -0.0946 0.4350 1.0710 0.052 Uiso 1 1 calc R . . H26B H -0.0856 0.4970 1.0120 0.052 Uiso 1 1 calc R . . H26C H -0.0501 0.4104 0.9922 0.052 Uiso 1 1 calc R . . C27 C -0.2470(3) 0.5070(2) 1.0422(2) 0.0381(10) Uani 1 1 d . . . H27A H -0.3028 0.5067 1.0309 0.057 Uiso 1 1 calc R . . H27B H -0.2349 0.5553 1.0295 0.057 Uiso 1 1 calc R . . H27C H -0.2461 0.4985 1.0931 0.057 Uiso 1 1 calc R . . C28 C -0.0688(2) 0.09784(17) 0.83877(16) 0.0145(6) Uani 1 1 d . . . H28A H -0.1128 0.0697 0.8497 0.017 Uiso 1 1 calc R . . H28B H -0.0207 0.0724 0.8629 0.017 Uiso 1 1 calc R . . C29 C -0.03978(19) 0.09372(17) 0.75971(16) 0.0145(6) Uani 1 1 d . . . C30 C -0.0812(2) 0.06366(18) 0.71409(17) 0.0182(7) Uani 1 1 d . . . H30 H -0.1326 0.0509 0.7319 0.022 Uiso 1 1 calc R . . C31 C -0.0488(2) 0.05207(18) 0.64306(17) 0.0180(7) Uani 1 1 d . . . C32 C 0.0292(2) 0.06705(18) 0.62001(17) 0.0180(7) Uani 1 1 d . . . H32 H 0.0538 0.0557 0.5721 0.022 Uiso 1 1 calc R . . C33 C 0.0734(2) 0.09770(18) 0.66315(16) 0.0170(7) Uani 1 1 d . . . C34 C 0.03471(19) 0.11602(17) 0.73454(16) 0.0147(6) Uani 1 1 d . . . C35 C 0.1590(2) 0.1129(2) 0.63554(17) 0.0219(7) Uani 1 1 d . . . C36 C 0.1966(2) 0.0757(2) 0.56325(19) 0.0299(9) Uani 1 1 d . . . H36A H 0.2000 0.0220 0.5666 0.045 Uiso 1 1 calc R . . H36B H 0.2532 0.0834 0.5491 0.045 Uiso 1 1 calc R . . H36C H 0.1608 0.0977 0.5278 0.045 Uiso 1 1 calc R . . C37 C 0.1487(2) 0.1974(2) 0.62670(18) 0.0258(8) Uani 1 1 d . . . H37A H 0.1161 0.2151 0.5880 0.039 Uiso 1 1 calc R . . H37B H 0.2044 0.2079 0.6156 0.039 Uiso 1 1 calc R . . H37C H 0.1192 0.2230 0.6708 0.039 Uiso 1 1 calc R . . C38 C 0.2228(2) 0.0815(2) 0.68664(19) 0.0294(9) Uani 1 1 d . . . H38A H 0.2021 0.1050 0.7334 0.044 Uiso 1 1 calc R . . H38B H 0.2772 0.0921 0.6682 0.044 Uiso 1 1 calc R . . H38C H 0.2298 0.0274 0.6909 0.044 Uiso 1 1 calc R . . C39 C -0.0935(2) 0.0215(2) 0.59194(18) 0.0270(8) Uani 1 1 d . . . H39A H -0.0558 -0.0235 0.5689 0.041 Uiso 1 1 calc R . . H39B H -0.1097 0.0591 0.5560 0.041 Uiso 1 1 calc R . . H39C H -0.1440 0.0091 0.6178 0.041 Uiso 1 1 calc R . . C40 C 0.4915(2) 0.4771(2) 0.7257(2) 0.0267(8) Uani 1 1 d . . . C41 C 0.5045(3) 0.5551(2) 0.7086(2) 0.0381(10) Uani 1 1 d . . . H41A H 0.5334 0.5705 0.7447 0.057 Uiso 1 1 calc R . . H41B H 0.4497 0.5905 0.7082 0.057 Uiso 1 1 calc R . . H41C H 0.5387 0.5544 0.6619 0.057 Uiso 1 1 calc R . . C42 C 0.5784(2) 0.4241(2) 0.7224(2) 0.0334(9) Uani 1 1 d . . . H42A H 0.6093 0.4241 0.6743 0.050 Uiso 1 1 calc R . . H42B H 0.5726 0.3736 0.7345 0.050 Uiso 1 1 calc R . . H42C H 0.6094 0.4407 0.7562 0.050 Uiso 1 1 calc R . . C43 C 0.4422(3) 0.4799(2) 0.8011(2) 0.0357(9) Uani 1 1 d . . . H43A H 0.4713 0.5003 0.8339 0.054 Uiso 1 1 calc R . . H43B H 0.4388 0.4293 0.8158 0.054 Uiso 1 1 calc R . . H43C H 0.3853 0.5117 0.8015 0.054 Uiso 1 1 calc R . . C44 C 0.4418(2) 0.4526(2) 0.67258(19) 0.0231(8) Uani 1 1 d . . . C45 C 0.4215(2) 0.4942(2) 0.6136(2) 0.0272(8) Uani 1 1 d . . . H45 H 0.4409 0.5384 0.6052 0.033 Uiso 1 1 calc R . . C46 C 0.3744(2) 0.4755(2) 0.56574(19) 0.0288(8) Uani 1 1 d . . . C47 C 0.3454(2) 0.4113(2) 0.57967(18) 0.0257(8) Uani 1 1 d . . . H47 H 0.3116 0.3979 0.5486 0.031 Uiso 1 1 calc R . . C48 C 0.3641(2) 0.3665(2) 0.63701(18) 0.0232(8) Uani 1 1 d . . . C49 C 0.4154(2) 0.3854(2) 0.68168(17) 0.0208(7) Uani 1 1 d . . . C50 C 0.4255(2) 0.2657(2) 0.7323(2) 0.0264(8) Uani 1 1 d . . . H50A H 0.4656 0.2374 0.6931 0.032 Uiso 1 1 calc R . . H50B H 0.4369 0.2389 0.7769 0.032 Uiso 1 1 calc R . . C51 C 0.3302(2) 0.2980(2) 0.65131(18) 0.0246(8) Uani 1 1 d . . . H51A H 0.2693 0.3112 0.6475 0.030 Uiso 1 1 calc R . . H51B H 0.3589 0.2597 0.6148 0.030 Uiso 1 1 calc R . . C52 C 0.3553(3) 0.5227(3) 0.5009(2) 0.0389(10) Uani 1 1 d . . . H52A H 0.3170 0.5708 0.5159 0.058 Uiso 1 1 calc R . . H52B H 0.3288 0.4968 0.4703 0.058 Uiso 1 1 calc R . . H52C H 0.4078 0.5309 0.4747 0.058 Uiso 1 1 calc R . . C53 C 0.2784(2) 0.30615(19) 0.77882(17) 0.0202(7) Uani 1 1 d . . . H53A H 0.2614 0.3599 0.7678 0.024 Uiso 1 1 calc R . . H53B H 0.3022 0.3009 0.8239 0.024 Uiso 1 1 calc R . . C54 C 0.20156(19) 0.27245(18) 0.78639(16) 0.0154(7) Uani 1 1 d . . . H54A H 0.1863 0.2689 0.7386 0.018 Uiso 1 1 calc R . . H54B H 0.2183 0.2210 0.8045 0.018 Uiso 1 1 calc R . . C55 C 0.1430(2) 0.32452(18) 0.90643(16) 0.0168(7) Uani 1 1 d . . . H55A H 0.0883 0.3414 0.9375 0.020 Uiso 1 1 calc R . . H55B H 0.1725 0.3651 0.9050 0.020 Uiso 1 1 calc R . . C56 C 0.19438(19) 0.25721(18) 0.93947(15) 0.0148(6) Uani 1 1 d . . . C57 C 0.2663(2) 0.26229(19) 0.96622(16) 0.0183(7) Uani 1 1 d . . . H57 H 0.2829 0.3081 0.9621 0.022 Uiso 1 1 calc R . . C58 C 0.3140(2) 0.20297(19) 0.99839(17) 0.0208(7) Uani 1 1 d . . . C59 C 0.2896(2) 0.13557(19) 1.00107(16) 0.0192(7) Uani 1 1 d . . . H59 H 0.3226 0.0939 1.0227 0.023 Uiso 1 1 calc R . . C60 C 0.2196(2) 0.12661(18) 0.97374(16) 0.0162(7) Uani 1 1 d . . . C61 C 0.16813(19) 0.18966(18) 0.94459(15) 0.0142(6) Uani 1 1 d . . . C62 C 0.3931(2) 0.2082(2) 1.0264(2) 0.0342(9) Uani 1 1 d . . . H62A H 0.4396 0.2025 0.9871 0.051 Uiso 1 1 calc R . . H62B H 0.4071 0.1685 1.0610 0.051 Uiso 1 1 calc R . . H62C H 0.3837 0.2568 1.0493 0.051 Uiso 1 1 calc R . . C63 C 0.1991(2) 0.04977(18) 0.97257(17) 0.0192(7) Uani 1 1 d . . . C64 C 0.1980(2) 0.02764(19) 0.89541(18) 0.0229(8) Uani 1 1 d . . . H64A H 0.1562 0.0657 0.8745 0.034 Uiso 1 1 calc R . . H64B H 0.1834 -0.0205 0.8949 0.034 Uiso 1 1 calc R . . H64C H 0.2538 0.0237 0.8678 0.034 Uiso 1 1 calc R . . C65 C 0.1137(2) 0.0520(2) 1.01614(19) 0.0233(8) Uani 1 1 d . . . H65A H 0.1148 0.0642 1.0655 0.035 Uiso 1 1 calc R . . H65B H 0.1010 0.0031 1.0140 0.035 Uiso 1 1 calc R . . H65C H 0.0702 0.0900 0.9970 0.035 Uiso 1 1 calc R . . C66 C 0.2654(2) -0.01121(19) 1.00316(19) 0.0233(8) Uani 1 1 d . . . H66A H 0.3213 -0.0127 0.9766 0.035 Uiso 1 1 calc R . . H66B H 0.2524 -0.0597 0.9992 0.035 Uiso 1 1 calc R . . H66C H 0.2650 -0.0002 1.0532 0.035 Uiso 1 1 calc R . . C67 C 0.0883(2) 0.38792(17) 0.80495(17) 0.0179(7) Uani 1 1 d . . . H67A H 0.1286 0.4195 0.8053 0.021 Uiso 1 1 calc R . . H67B H 0.0368 0.4111 0.8378 0.021 Uiso 1 1 calc R . . C68 C 0.06559(19) 0.38865(18) 0.73139(17) 0.0161(7) Uani 1 1 d . . . C69 C 0.1057(2) 0.42282(18) 0.67578(17) 0.0190(7) Uani 1 1 d . . . H69 H 0.1527 0.4412 0.6829 0.023 Uiso 1 1 calc R . . C70 C 0.0786(2) 0.43061(19) 0.61013(17) 0.0191(7) Uani 1 1 d . . . C71 C 0.0078(2) 0.40610(18) 0.60256(17) 0.0180(7) Uani 1 1 d . . . H71 H -0.0125 0.4132 0.5582 0.022 Uiso 1 1 calc R . . C72 C -0.03539(19) 0.37153(18) 0.65646(17) 0.0167(7) Uani 1 1 d . . . C73 C -0.00299(19) 0.35905(18) 0.72162(16) 0.0165(7) Uani 1 1 d . . . C74 C 0.1213(2) 0.4683(2) 0.54942(18) 0.0280(8) Uani 1 1 d . . . H74A H 0.1544 0.4986 0.5679 0.042 Uiso 1 1 calc R . . H74B H 0.0786 0.5003 0.5242 0.042 Uiso 1 1 calc R . . H74C H 0.1586 0.4303 0.5168 0.042 Uiso 1 1 calc R . . C75 C -0.1156(2) 0.34781(19) 0.64596(18) 0.0209(7) Uani 1 1 d . . . C76 C -0.1868(2) 0.3792(2) 0.7063(2) 0.0291(8) Uani 1 1 d . . . H76A H -0.1698 0.3599 0.7517 0.044 Uiso 1 1 calc R . . H76B H -0.2377 0.3640 0.6991 0.044 Uiso 1 1 calc R . . H76C H -0.1984 0.4338 0.7066 0.044 Uiso 1 1 calc R . . C77 C -0.0970(2) 0.2623(2) 0.64437(18) 0.0243(8) Uani 1 1 d . . . H77A H -0.0547 0.2430 0.6034 0.037 Uiso 1 1 calc R . . H77B H -0.1488 0.2470 0.6407 0.037 Uiso 1 1 calc R . . H77C H -0.0756 0.2422 0.6880 0.037 Uiso 1 1 calc R . . C78 C -0.1466(2) 0.3768(2) 0.5762(2) 0.0313(9) Uani 1 1 d . . . H78A H -0.1581 0.4314 0.5756 0.047 Uiso 1 1 calc R . . H78B H -0.1982 0.3615 0.5721 0.047 Uiso 1 1 calc R . . H78C H -0.1032 0.3562 0.5363 0.047 Uiso 1 1 calc R . . C79 C 0.9872(3) 0.2288(3) 0.0972(2) 0.0469(12) Uani 1 1 d . . . H79A H 0.9290 0.2605 0.1052 0.056 Uiso 1 1 calc R . . H79B H 0.9953 0.2014 0.0519 0.056 Uiso 1 1 calc R . . C80 C 1.0480(3) 0.2760(2) 0.0935(2) 0.0480(12) Uani 1 1 d . . . H80A H 1.1060 0.2442 0.0906 0.058 Uiso 1 1 calc R . . H80B H 1.0446 0.3076 0.0507 0.058 Uiso 1 1 calc R . . C81 C 1.0758(3) 0.3767(3) 0.1503(3) 0.0506(12) Uani 1 1 d . . . H81A H 1.0606 0.4116 0.1113 0.061 Uiso 1 1 calc R . . H81B H 1.1367 0.3525 0.1402 0.061 Uiso 1 1 calc R . . C82 C 1.0564(3) 0.4180(2) 0.2194(3) 0.0473(12) Uani 1 1 d . . . H82A H 1.0881 0.4571 0.2176 0.057 Uiso 1 1 calc R . . H82B H 0.9955 0.4421 0.2298 0.057 Uiso 1 1 calc R . . C83 C 1.0659(3) 0.3980(3) 0.3417(3) 0.0512(13) Uani 1 1 d . . . H83A H 1.0062 0.4255 0.3535 0.061 Uiso 1 1 calc R . . H83B H 1.1017 0.4334 0.3435 0.061 Uiso 1 1 calc R . . C84 C 1.0869(3) 0.3366(3) 0.3926(3) 0.0490(13) Uani 1 1 d . . . H84A H 1.1435 0.3044 0.3763 0.059 Uiso 1 1 calc R . . H84B H 1.0873 0.3573 0.4398 0.059 Uiso 1 1 calc R . . C85 C 1.0437(3) 0.2310(3) 0.4401(2) 0.0391(10) Uani 1 1 d . . . H85A H 1.0533 0.2459 0.4870 0.047 Uiso 1 1 calc R . . H85B H 1.0957 0.1955 0.4179 0.047 Uiso 1 1 calc R . . C86 C 0.9729(3) 0.1948(2) 0.44911(19) 0.0362(9) Uani 1 1 d . . . H86A H 0.9840 0.1520 0.4818 0.043 Uiso 1 1 calc R . . H86B H 0.9204 0.2307 0.4696 0.043 Uiso 1 1 calc R . . C87 C 0.8937(2) 0.1369(2) 0.38652(19) 0.0308(9) Uani 1 1 d . . . H87A H 0.8409 0.1746 0.4032 0.037 Uiso 1 1 calc R . . H87B H 0.8999 0.0953 0.4207 0.037 Uiso 1 1 calc R . . C88 C 0.8905(2) 0.1089(2) 0.3149(2) 0.0333(9) Uani 1 1 d . . . H88A H 0.9452 0.0749 0.2964 0.040 Uiso 1 1 calc R . . H88B H 0.8463 0.0809 0.3178 0.040 Uiso 1 1 calc R . . C89 C 0.8669(3) 0.1515(3) 0.1993(2) 0.0492(12) Uani 1 1 d . . . H89A H 0.8364 0.1961 0.1755 0.059 Uiso 1 1 calc R . . H89B H 0.8344 0.1131 0.2007 0.059 Uiso 1 1 calc R . . C90 C 0.9515(3) 0.1227(3) 0.1578(2) 0.0473(12) Uani 1 1 d . . . H90A H 0.9812 0.0770 0.1804 0.057 Uiso 1 1 calc R . . H90B H 0.9454 0.1095 0.1094 0.057 Uiso 1 1 calc R . . C91 C 0.8306(3) 0.3852(3) 0.2378(2) 0.0544(13) Uani 1 1 d . . . H91A H 0.8399 0.4336 0.2194 0.065 Uiso 0.46(3) 1 calc PR A 1 H91B H 0.8473 0.3487 0.1982 0.065 Uiso 0.46(3) 1 calc PR A 1 H91C H 0.8600 0.3651 0.1909 0.065 Uiso 0.54(3) 1 calc PR A 2 H91D H 0.8142 0.4404 0.2358 0.065 Uiso 0.54(3) 1 calc PR A 2 C92 C 0.7458(9) 0.3936(17) 0.2639(8) 0.051(5) Uani 0.46(3) 1 d P A 1 H92A H 0.7161 0.3759 0.2291 0.061 Uiso 0.46(3) 1 calc PR A 1 H92B H 0.7177 0.4462 0.2764 0.061 Uiso 0.46(3) 1 calc PR A 1 C93 C 0.7497(3) 0.3406(3) 0.3345(3) 0.0518(13) Uani 1 1 d . . . H93A H 0.6984 0.3555 0.3701 0.062 Uiso 0.46(3) 1 calc PR A 1 H93B H 0.7610 0.2869 0.3229 0.062 Uiso 0.46(3) 1 calc PR A 1 H93C H 0.7520 0.2876 0.3461 0.062 Uiso 0.54(3) 1 calc PR A 2 H93D H 0.6971 0.3716 0.3609 0.062 Uiso 0.54(3) 1 calc PR A 2 C94 C 0.8236(3) 0.3613(3) 0.3562(2) 0.0453(11) Uani 1 1 d . A . H94A H 0.8068 0.4117 0.3780 0.054 Uiso 1 1 calc R . . H94B H 0.8493 0.3251 0.3907 0.054 Uiso 1 1 calc R . . C95 C 1.2087(6) 0.2049(5) 0.2216(10) 0.040(3) Uani 0.62(3) 1 d P B 1 H95A H 1.1897 0.2312 0.1787 0.048 Uiso 0.62(3) 1 calc PR B 1 H95B H 1.2323 0.2382 0.2479 0.048 Uiso 0.62(3) 1 calc PR B 1 C96 C 1.2704(3) 0.1372(3) 0.2023(3) 0.0530(13) Uani 1 1 d . . . H96A H 1.3110 0.1251 0.2367 0.064 Uiso 0.62(3) 1 calc PR B 1 H96B H 1.3017 0.1409 0.1544 0.064 Uiso 0.62(3) 1 calc PR B 1 H96C H 1.2749 0.1616 0.1554 0.064 Uiso 0.38(3) 1 calc PR B 2 H96D H 1.3277 0.1150 0.2137 0.064 Uiso 0.38(3) 1 calc PR B 2 C97 C 1.2201(3) 0.0792(3) 0.2037(3) 0.0542(13) Uani 1 1 d . B . H97A H 1.1980 0.0781 0.1584 0.065 Uiso 1 1 calc R . . H97B H 1.2544 0.0290 0.2131 0.065 Uiso 1 1 calc R . . C98 C 1.1513(3) 0.1053(2) 0.2625(3) 0.0499(12) Uani 1 1 d . B . H98A H 1.0996 0.0917 0.2535 0.060 Uiso 1 1 calc R . . H98B H 1.1672 0.0820 0.3075 0.060 Uiso 1 1 calc R . . C95A C 1.2173(8) 0.1940(10) 0.2615(13) 0.037(4) Uani 0.38(3) 1 d P B 2 H95C H 1.2397 0.1831 0.3070 0.045 Uiso 0.38(3) 1 calc PR B 2 H95D H 1.2181 0.2459 0.2476 0.045 Uiso 0.38(3) 1 calc PR B 2 C92A C 0.7494(9) 0.3511(15) 0.2636(9) 0.063(4) Uani 0.54(3) 1 d P A 2 H92C H 0.6967 0.3866 0.2542 0.075 Uiso 0.54(3) 1 calc PR A 2 H92D H 0.7550 0.3033 0.2391 0.075 Uiso 0.54(3) 1 calc PR A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Yb1 0.01534(8) 0.01516(8) 0.01107(8) -0.00021(5) -0.00060(5) -0.00559(6) Na1 0.0251(7) 0.0273(8) 0.0225(7) -0.0032(6) -0.0011(6) -0.0039(6) O1 0.0184(12) 0.0178(12) 0.0164(11) -0.0026(9) 0.0024(9) -0.0055(10) O2 0.0157(11) 0.0209(12) 0.0140(11) -0.0041(9) -0.0002(9) -0.0054(9) O3 0.0207(12) 0.0280(14) 0.0166(12) -0.0068(10) 0.0034(10) -0.0090(10) O4 0.0163(11) 0.0204(12) 0.0159(11) 0.0053(9) -0.0006(9) -0.0062(10) O5 0.0206(12) 0.0181(12) 0.0128(11) 0.0023(9) -0.0027(9) -0.0073(10) O6 0.0213(12) 0.0265(14) 0.0294(13) 0.0084(11) -0.0062(10) -0.0094(11) O7 0.0470(17) 0.0334(16) 0.0235(14) -0.0028(12) -0.0091(12) -0.0067(13) O8 0.0429(16) 0.0421(17) 0.0268(14) -0.0033(12) -0.0071(12) -0.0175(14) O9 0.0471(17) 0.0324(16) 0.0281(15) 0.0019(12) 0.0135(13) -0.0108(14) O10 0.0379(16) 0.0229(15) 0.0587(19) -0.0088(14) 0.0038(14) -0.0103(13) O11 0.0326(15) 0.0415(17) 0.0306(14) -0.0117(13) -0.0058(12) -0.0113(13) O12 0.0328(14) 0.0376(16) 0.0178(12) -0.0008(11) -0.0009(11) -0.0105(12) O13 0.0242(13) 0.0432(17) 0.0347(15) -0.0039(13) 0.0015(12) -0.0072(12) O14 0.0280(14) 0.0301(16) 0.0444(17) -0.0067(13) 0.0058(12) -0.0065(12) N1 0.0153(13) 0.0127(14) 0.0101(12) -0.0014(10) -0.0004(10) -0.0045(11) N2 0.0168(14) 0.0230(16) 0.0222(15) -0.0028(12) -0.0029(12) -0.0021(12) N3 0.0208(14) 0.0133(14) 0.0089(12) 0.0015(10) -0.0043(11) -0.0058(11) N4 0.0162(14) 0.0232(16) 0.0265(16) 0.0019(13) -0.0003(12) -0.0065(12) C1 0.031(2) 0.030(2) 0.041(2) -0.0023(18) 0.0048(18) -0.0138(18) C2 0.0209(17) 0.026(2) 0.0240(18) 0.0025(15) -0.0020(15) -0.0079(15) C3 0.0229(18) 0.033(2) 0.029(2) 0.0012(17) 0.0009(15) -0.0106(16) C4 0.036(2) 0.036(2) 0.027(2) 0.0089(17) -0.0052(17) -0.0087(18) C5 0.0177(17) 0.029(2) 0.0177(17) 0.0001(15) -0.0031(14) -0.0037(15) C6 0.0192(18) 0.035(2) 0.0259(19) -0.0069(16) -0.0029(15) -0.0062(16) C7 0.0206(18) 0.047(2) 0.0184(18) -0.0098(17) -0.0008(14) -0.0080(17) C8 0.0172(17) 0.045(2) 0.0144(17) 0.0001(16) -0.0004(14) -0.0061(16) C9 0.0144(16) 0.029(2) 0.0178(17) 0.0021(15) -0.0052(13) -0.0008(14) C10 0.0130(16) 0.0269(19) 0.0161(16) -0.0002(14) -0.0041(13) 0.0003(14) C11 0.0197(18) 0.024(2) 0.032(2) -0.0066(16) -0.0021(15) -0.0051(15) C12 0.0214(18) 0.029(2) 0.0198(17) 0.0050(15) -0.0057(14) -0.0046(15) C13 0.031(2) 0.065(3) 0.031(2) -0.023(2) 0.0028(18) -0.019(2) C14 0.0165(16) 0.0198(18) 0.0176(16) 0.0006(14) -0.0039(13) -0.0046(14) C15 0.0180(16) 0.0143(17) 0.0152(16) 0.0002(13) -0.0001(13) -0.0029(13) C16 0.0194(16) 0.0149(17) 0.0129(15) 0.0002(13) 0.0010(13) -0.0079(13) C17 0.0219(17) 0.0172(17) 0.0120(15) -0.0022(13) -0.0013(13) -0.0062(14) C18 0.0208(17) 0.0174(17) 0.0108(15) -0.0028(13) 0.0004(13) -0.0068(14) C19 0.0217(17) 0.0223(19) 0.0170(17) -0.0016(14) 0.0003(14) -0.0083(15) C20 0.0225(18) 0.027(2) 0.0220(18) -0.0138(15) 0.0023(15) -0.0051(15) C21 0.0270(19) 0.0238(19) 0.0198(17) -0.0039(15) 0.0064(15) -0.0097(16) C22 0.0253(18) 0.0205(18) 0.0187(17) -0.0007(14) 0.0030(14) -0.0098(15) C23 0.037(2) 0.035(2) 0.035(2) -0.0115(19) 0.0178(18) -0.0134(19) C24 0.0267(19) 0.0181(19) 0.035(2) -0.0082(16) 0.0050(16) -0.0074(15) C25 0.040(2) 0.019(2) 0.042(2) 0.0074(17) 0.0019(19) -0.0074(17) C26 0.027(2) 0.024(2) 0.052(3) -0.0144(19) 0.0051(18) -0.0092(17) C27 0.039(2) 0.018(2) 0.054(3) -0.0126(19) 0.010(2) -0.0103(18) C28 0.0187(16) 0.0110(16) 0.0130(15) -0.0002(12) 0.0000(13) -0.0032(13) C29 0.0143(15) 0.0136(16) 0.0143(16) 0.0007(13) -0.0016(12) -0.0013(13) C30 0.0157(16) 0.0154(17) 0.0238(18) -0.0025(14) -0.0005(13) -0.0054(13) C31 0.0216(17) 0.0159(17) 0.0172(16) -0.0030(13) -0.0042(14) -0.0047(14) C32 0.0227(17) 0.0173(17) 0.0123(15) -0.0050(13) 0.0021(13) -0.0038(14) C33 0.0168(16) 0.0184(18) 0.0139(16) -0.0014(13) 0.0007(13) -0.0022(13) C34 0.0155(16) 0.0132(16) 0.0137(15) -0.0005(13) -0.0031(12) 0.0001(13) C35 0.0197(17) 0.029(2) 0.0170(17) -0.0049(15) 0.0037(14) -0.0092(15) C36 0.0221(18) 0.046(2) 0.0228(19) -0.0140(17) 0.0080(15) -0.0147(17) C37 0.031(2) 0.030(2) 0.0210(18) -0.0020(15) -0.0022(15) -0.0160(17) C38 0.0171(17) 0.043(2) 0.0262(19) -0.0098(17) 0.0010(15) -0.0059(17) C39 0.0270(19) 0.034(2) 0.0215(18) -0.0076(16) -0.0028(15) -0.0106(17) C40 0.0220(18) 0.024(2) 0.034(2) -0.0024(16) -0.0033(16) -0.0056(15) C41 0.033(2) 0.028(2) 0.056(3) -0.001(2) -0.009(2) -0.0118(18) C42 0.0223(19) 0.034(2) 0.046(2) 0.0003(19) -0.0086(17) -0.0071(17) C43 0.038(2) 0.038(2) 0.031(2) -0.0070(18) -0.0043(18) -0.0087(19) C44 0.0108(16) 0.027(2) 0.0296(19) 0.0021(16) 0.0029(14) -0.0049(14) C45 0.0167(17) 0.025(2) 0.037(2) 0.0079(16) 0.0014(15) -0.0026(15) C46 0.0201(18) 0.036(2) 0.0254(19) 0.0081(17) 0.0034(15) -0.0032(16) C47 0.0174(17) 0.039(2) 0.0192(18) 0.0034(16) 0.0023(14) -0.0075(16) C48 0.0143(16) 0.030(2) 0.0230(18) 0.0028(15) 0.0020(14) -0.0047(15) C49 0.0135(16) 0.026(2) 0.0203(17) 0.0054(15) 0.0019(13) -0.0040(14) C50 0.0196(18) 0.025(2) 0.034(2) 0.0073(16) -0.0043(15) -0.0043(15) C51 0.0212(18) 0.032(2) 0.0209(18) -0.0005(15) 0.0005(14) -0.0098(16) C52 0.035(2) 0.048(3) 0.032(2) 0.019(2) -0.0038(18) -0.010(2) C53 0.0220(17) 0.0214(18) 0.0186(17) 0.0022(14) -0.0021(14) -0.0089(15) C54 0.0173(16) 0.0139(16) 0.0165(16) 0.0020(13) -0.0040(13) -0.0061(13) C55 0.0242(17) 0.0145(17) 0.0141(16) -0.0017(13) -0.0054(13) -0.0077(14) C56 0.0197(16) 0.0148(17) 0.0089(15) -0.0012(12) -0.0006(12) -0.0032(13) C57 0.0222(17) 0.0191(18) 0.0168(16) -0.0006(14) -0.0030(14) -0.0107(14) C58 0.0233(18) 0.0257(19) 0.0158(16) -0.0005(14) -0.0052(14) -0.0090(15) C59 0.0222(17) 0.0212(18) 0.0134(16) 0.0042(14) -0.0037(13) -0.0035(14) C60 0.0214(17) 0.0147(17) 0.0133(15) -0.0014(13) -0.0005(13) -0.0070(14) C61 0.0191(16) 0.0179(17) 0.0077(14) -0.0023(12) -0.0009(12) -0.0086(14) C62 0.037(2) 0.030(2) 0.043(2) 0.0094(18) -0.0227(19) -0.0139(18) C63 0.0246(18) 0.0144(17) 0.0207(17) 0.0017(14) -0.0051(14) -0.0076(14) C64 0.0276(19) 0.0179(18) 0.0260(19) -0.0037(15) -0.0092(15) -0.0071(15) C65 0.0220(18) 0.0194(19) 0.0295(19) 0.0070(15) -0.0043(15) -0.0071(15) C66 0.0267(18) 0.0146(18) 0.0307(19) 0.0033(15) -0.0071(15) -0.0073(15) C67 0.0213(17) 0.0112(16) 0.0220(17) 0.0009(13) -0.0057(14) -0.0042(13) C68 0.0155(16) 0.0132(16) 0.0177(16) 0.0015(13) -0.0022(13) -0.0001(13) C69 0.0174(16) 0.0159(17) 0.0231(18) 0.0029(14) -0.0047(14) -0.0018(14) C70 0.0173(16) 0.0177(18) 0.0191(17) 0.0048(14) 0.0012(13) -0.0009(14) C71 0.0213(17) 0.0173(17) 0.0140(16) 0.0045(13) -0.0047(13) -0.0013(14) C72 0.0149(16) 0.0138(17) 0.0193(17) 0.0007(13) -0.0043(13) 0.0011(13) C73 0.0164(16) 0.0142(17) 0.0159(16) 0.0021(13) -0.0002(13) 0.0007(13) C74 0.0255(19) 0.039(2) 0.0220(18) 0.0132(16) -0.0044(15) -0.0128(17) C75 0.0180(17) 0.0240(19) 0.0218(17) 0.0085(15) -0.0062(14) -0.0065(15) C76 0.0173(18) 0.030(2) 0.038(2) 0.0033(17) -0.0045(16) -0.0027(16) C77 0.0284(19) 0.027(2) 0.0209(18) 0.0039(15) -0.0060(15) -0.0126(16) C78 0.027(2) 0.038(2) 0.035(2) 0.0164(18) -0.0145(17) -0.0163(18) C79 0.062(3) 0.045(3) 0.028(2) -0.014(2) -0.019(2) 0.007(2) C80 0.078(3) 0.036(3) 0.016(2) 0.0044(18) 0.016(2) -0.002(2) C81 0.050(3) 0.035(3) 0.058(3) 0.009(2) 0.018(2) -0.011(2) C82 0.047(3) 0.021(2) 0.073(3) 0.008(2) 0.002(2) -0.013(2) C83 0.044(3) 0.038(3) 0.074(3) -0.024(3) -0.003(2) -0.015(2) C84 0.038(2) 0.057(3) 0.058(3) -0.028(3) -0.009(2) -0.018(2) C85 0.042(2) 0.050(3) 0.024(2) -0.0069(19) -0.0138(18) -0.002(2) C86 0.042(2) 0.045(3) 0.0201(19) 0.0009(18) -0.0064(17) -0.008(2) C87 0.030(2) 0.033(2) 0.027(2) 0.0089(17) 0.0005(16) -0.0074(17) C88 0.029(2) 0.026(2) 0.046(2) -0.0057(18) -0.0037(18) -0.0098(17) C89 0.042(3) 0.073(3) 0.036(2) -0.015(2) -0.007(2) -0.019(2) C90 0.048(3) 0.048(3) 0.048(3) -0.022(2) -0.002(2) -0.016(2) C91 0.059(3) 0.055(3) 0.038(3) 0.000(2) -0.008(2) 0.009(2) C92 0.028(6) 0.076(13) 0.036(6) -0.010(8) -0.008(4) 0.013(8) C93 0.027(2) 0.037(3) 0.086(4) -0.011(3) 0.007(2) -0.0041(19) C94 0.030(2) 0.071(3) 0.031(2) 0.002(2) -0.0020(18) -0.007(2) C95 0.025(4) 0.027(4) 0.061(8) 0.005(4) 0.010(5) -0.003(3) C96 0.035(2) 0.061(3) 0.059(3) -0.016(3) 0.013(2) -0.015(2) C97 0.037(2) 0.049(3) 0.074(3) -0.031(3) -0.009(2) -0.001(2) C98 0.038(2) 0.025(2) 0.081(4) 0.006(2) 0.004(2) -0.0058(19) C95A 0.023(6) 0.046(8) 0.046(11) 0.004(8) -0.005(6) -0.015(5) C92A 0.033(6) 0.070(12) 0.081(9) -0.020(9) -0.022(5) 0.006(7) _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 O4 2.136(2) . ? Yb1 O5 2.137(2) . ? Yb1 O1 2.140(2) . ? Yb1 O2 2.146(2) . ? Yb1 N1 2.516(2) . ? Yb1 N3 2.520(2) . ? Yb1 C16 3.197(3) . ? Yb1 C34 3.208(3) . ? Na1 O14 2.321(3) . ? Na1 O13 2.363(3) . ? Na1 O9 2.501(3) . ? Na1 O11 2.601(3) . ? Na1 O10 2.604(3) . ? Na1 O12 2.732(3) . ? Na1 O8 2.759(3) . ? Na1 O7 3.010(3) . ? O1 C18 1.329(4) . ? O2 C34 1.322(4) . ? O3 C10 1.377(4) . ? O3 C11 1.448(4) . ? O4 C73 1.329(4) . ? O5 C61 1.321(4) . ? O6 C49 1.371(4) . ? O6 C50 1.451(4) . ? O7 C88 1.413(5) . ? O7 C89 1.418(5) . ? O8 C79 1.426(5) . ? O8 C90 1.436(5) . ? O9 C81 1.420(5) . ? O9 C80 1.430(5) . ? O10 C82 1.420(5) . ? O10 C83 1.437(5) . ? O11 C85 1.405(5) . ? O11 C84 1.426(5) . ? O12 C86 1.420(4) . ? O12 C87 1.424(4) . ? O13 C91 1.426(5) . ? O13 C94 1.430(5) . ? O14 C95A 1.375(12) . ? O14 C98 1.415(5) . ? O14 C95 1.487(9) . ? N1 C15 1.475(4) . ? N1 C28 1.491(4) . ? N1 C16 1.498(4) . ? N2 C11 1.435(4) . ? N2 C12 1.465(4) . ? N2 C14 1.471(4) . ? N3 C54 1.472(4) . ? N3 C67 1.491(4) . ? N3 C55 1.500(4) . ? N4 C50 1.419(4) . ? N4 C51 1.462(4) . ? N4 C53 1.471(4) . ? C1 C2 1.534(5) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C4 1.531(5) . ? C2 C3 1.536(5) . ? C2 C5 1.546(5) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 C6 1.381(5) . ? C5 C10 1.410(5) . ? C6 C7 1.399(5) . ? C6 H6 0.9500 . ? C7 C8 1.378(5) . ? C7 C13 1.507(5) . ? C8 C9 1.386(5) . ? C8 H8 0.9500 . ? C9 C10 1.394(5) . ? C9 C12 1.498(5) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C15 1.537(4) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.503(4) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C22 1.397(4) . ? C17 C18 1.410(4) . ? C18 C19 1.414(5) . ? C19 C20 1.394(5) . ? C19 C24 1.545(5) . ? C20 C21 1.392(5) . ? C20 H20 0.9500 . ? C21 C22 1.379(5) . ? C21 C23 1.513(5) . ? C22 H22 0.9500 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C26 1.530(5) . ? C24 C27 1.536(5) . ? C24 C25 1.537(5) . ? 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 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C29 1.511(4) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.390(4) . ? C29 C34 1.409(4) . ? C30 C31 1.384(5) . ? C30 H30 0.9500 . ? C31 C32 1.392(4) . ? C31 C39 1.508(4) . ? C32 C33 1.395(4) . ? C32 H32 0.9500 . ? C33 C34 1.429(4) . ? C33 C35 1.526(4) . ? C35 C36 1.534(5) . ? C35 C37 1.536(5) . ? C35 C38 1.541(5) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 C42 1.523(5) . ? C40 C41 1.529(5) . ? C40 C44 1.539(5) . ? C40 C43 1.539(5) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? 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 1.380(5) . ? C44 C49 1.414(5) . ? C45 C46 1.388(5) . ? C45 H45 0.9500 . ? C46 C47 1.390(5) . ? C46 C52 1.518(5) . ? C47 C48 1.378(5) . ? C47 H47 0.9500 . ? C48 C49 1.396(5) . ? C48 C51 1.509(5) . ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 C54 1.537(4) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 C56 1.504(5) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C57 1.388(4) . ? C56 C61 1.416(4) . ? C57 C58 1.371(5) . ? C57 H57 0.9500 . ? C58 C59 1.400(5) . ? C58 C62 1.511(5) . ? C59 C60 1.386(4) . ? C59 H59 0.9500 . ? C60 C61 1.417(5) . ? C60 C63 1.542(4) . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 C65 1.522(5) . ? C63 C66 1.537(5) . ? C63 C64 1.544(4) . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? 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 1.505(4) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C68 C69 1.387(4) . ? C68 C73 1.414(4) . ? C69 C70 1.384(5) . ? C69 H69 0.9500 . ? C70 C71 1.385(4) . ? C70 C74 1.508(4) . ? C71 C72 1.394(4) . ? C71 H71 0.9500 . ? C72 C73 1.417(4) . ? C72 C75 1.540(4) . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C75 C78 1.531(5) . ? C75 C76 1.533(5) . ? C75 C77 1.535(5) . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 0.9800 . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 C80 1.479(6) . ? C79 H79A 0.9900 . ? C79 H79B 0.9900 . ? C80 H80A 0.9900 . ? C80 H80B 0.9900 . ? C81 C82 1.496(6) . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? C83 C84 1.480(7) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? C85 C86 1.475(6) . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C86 H86A 0.9900 . ? C86 H86B 0.9900 . ? C87 C88 1.489(5) . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C88 H88A 0.9900 . ? C88 H88B 0.9900 . ? C89 C90 1.483(6) . ? C89 H89A 0.9900 . ? C89 H89B 0.9900 . ? C90 H90A 0.9900 . ? C90 H90B 0.9900 . ? C91 C92 1.390(15) . ? C91 C92A 1.628(18) . ? C91 H91A 0.9900 . ? C91 H91B 0.9900 . ? C91 H91C 0.9900 . ? C91 H91D 0.9900 . ? C92 C93 1.64(2) . ? C92 H92A 0.9900 . ? C92 H92B 0.9900 . ? C93 C92A 1.361(17) . ? C93 C94 1.487(6) . ? C93 H93A 0.9900 . ? C93 H93B 0.9900 . ? C93 H93C 0.9900 . ? C93 H93D 0.9900 . ? C94 H94A 0.9900 . ? C94 H94B 0.9900 . ? C95 C96 1.426(9) . ? C95 H95A 0.9900 . ? C95 H95B 0.9900 . ? C96 C97 1.510(6) . ? C96 C95A 1.572(17) . ? C96 H96A 0.9900 . ? C96 H96B 0.9900 . ? C96 H96C 0.9900 . ? C96 H96D 0.9900 . ? C97 C98 1.474(6) . ? C97 H97A 0.9900 . ? C97 H97B 0.9900 . ? C98 H98A 0.9900 . ? C98 H98B 0.9900 . ? C95A H95C 0.9900 . ? C95A H95D 0.9900 . ? C92A H92C 0.9900 . ? C92A H92D 0.9900 . ? 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 O4 Yb1 O5 157.50(8) . . ? O4 Yb1 O1 91.89(8) . . ? O5 Yb1 O1 93.71(8) . . ? O4 Yb1 O2 94.58(8) . . ? O5 Yb1 O2 88.64(8) . . ? O1 Yb1 O2 157.15(8) . . ? O4 Yb1 N1 98.64(8) . . ? O5 Yb1 N1 103.85(8) . . ? O1 Yb1 N1 77.00(8) . . ? O2 Yb1 N1 80.37(8) . . ? O4 Yb1 N3 80.26(8) . . ? O5 Yb1 N3 77.24(8) . . ? O1 Yb1 N3 102.89(8) . . ? O2 Yb1 N3 99.80(8) . . ? N1 Yb1 N3 178.90(8) . . ? O4 Yb1 C16 117.55(8) . . ? O5 Yb1 C16 83.87(8) . . ? O1 Yb1 C16 59.63(8) . . ? O2 Yb1 C16 98.14(8) . . ? N1 Yb1 C16 27.21(8) . . ? N3 Yb1 C16 153.50(8) . . ? O4 Yb1 C34 86.56(8) . . ? O5 Yb1 C34 101.75(8) . . ? O1 Yb1 C34 142.78(8) . . ? O2 Yb1 C34 17.26(8) . . ? N1 Yb1 C34 66.54(8) . . ? N3 Yb1 C34 113.41(8) . . ? C16 Yb1 C34 88.38(8) . . ? O14 Na1 O13 163.63(11) . . ? O14 Na1 O9 95.94(11) . . ? O13 Na1 O9 83.91(10) . . ? O14 Na1 O11 83.75(10) . . ? O13 Na1 O11 83.78(10) . . ? O9 Na1 O11 129.51(10) . . ? O14 Na1 O10 82.31(10) . . ? O13 Na1 O10 82.92(10) . . ? O9 Na1 O10 64.24(10) . . ? O11 Na1 O10 65.73(9) . . ? O14 Na1 O12 84.22(10) . . ? O13 Na1 O12 99.38(10) . . ? O9 Na1 O12 167.74(10) . . ? O11 Na1 O12 62.74(8) . . ? O10 Na1 O12 127.75(10) . . ? O14 Na1 O8 82.88(10) . . ? O13 Na1 O8 111.49(10) . . ? O9 Na1 O8 64.78(9) . . ? O11 Na1 O8 161.52(11) . . ? O10 Na1 O8 124.66(10) . . ? O12 Na1 O8 103.17(9) . . ? O14 Na1 O7 112.36(10) . . ? O13 Na1 O7 82.68(9) . . ? O9 Na1 O7 111.07(9) . . ? O11 Na1 O7 115.56(9) . . ? O10 Na1 O7 165.28(10) . . ? O12 Na1 O7 58.10(7) . . ? O8 Na1 O7 58.91(8) . . ? C18 O1 Yb1 142.07(19) . . ? C34 O2 Yb1 133.96(19) . . ? C10 O3 C11 115.6(2) . . ? C73 O4 Yb1 136.69(19) . . ? C61 O5 Yb1 142.03(19) . . ? C49 O6 C50 114.0(3) . . ? C88 O7 C89 114.1(3) . . ? C88 O7 Na1 108.6(2) . . ? C89 O7 Na1 111.4(2) . . ? C79 O8 C90 114.2(3) . . ? C79 O8 Na1 106.8(2) . . ? C90 O8 Na1 120.8(2) . . ? C81 O9 C80 111.5(3) . . ? C81 O9 Na1 119.2(3) . . ? C80 O9 Na1 117.0(2) . . ? C82 O10 C83 112.4(3) . . ? C82 O10 Na1 109.7(2) . . ? C83 O10 Na1 110.3(2) . . ? C85 O11 C84 112.5(3) . . ? C85 O11 Na1 111.7(2) . . ? C84 O11 Na1 111.2(2) . . ? C86 O12 C87 111.5(3) . . ? C86 O12 Na1 114.0(2) . . ? C87 O12 Na1 122.3(2) . . ? C91 O13 C94 105.8(3) . . ? C91 O13 Na1 121.0(3) . . ? C94 O13 Na1 118.8(3) . . ? C95A O14 C98 102.9(8) . . ? C95A O14 C95 32.4(6) . . ? C98 O14 C95 107.2(4) . . ? C95A O14 Na1 136.6(8) . . ? C98 O14 Na1 120.3(2) . . ? C95 O14 Na1 120.0(5) . . ? C15 N1 C28 112.2(2) . . ? C15 N1 C16 113.1(2) . . ? C28 N1 C16 107.3(2) . . ? C15 N1 Yb1 112.43(18) . . ? C28 N1 Yb1 108.71(17) . . ? C16 N1 Yb1 102.61(16) . . ? C11 N2 C12 108.5(3) . . ? C11 N2 C14 114.4(3) . . ? C12 N2 C14 113.0(3) . . ? C54 N3 C67 112.6(2) . . ? C54 N3 C55 112.8(2) . . ? C67 N3 C55 107.3(2) . . ? C54 N3 Yb1 112.43(17) . . ? C67 N3 Yb1 107.10(17) . . ? C55 N3 Yb1 104.07(17) . . ? C50 N4 C51 108.2(3) . . ? C50 N4 C53 112.6(3) . . ? C51 N4 C53 113.4(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 . . ? C4 C2 C1 107.1(3) . . ? C4 C2 C3 110.6(3) . . ? C1 C2 C3 107.3(3) . . ? C4 C2 C5 110.6(3) . . ? C1 C2 C5 111.7(3) . . ? C3 C2 C5 109.3(3) . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C2 C4 H4A 109.5 . . ? C2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C6 C5 C10 117.2(3) . . ? C6 C5 C2 121.0(3) . . ? C10 C5 C2 121.7(3) . . ? C5 C6 C7 123.2(3) . . ? C5 C6 H6 118.4 . . ? C7 C6 H6 118.4 . . ? C8 C7 C6 117.5(3) . . ? C8 C7 C13 121.7(3) . . ? C6 C7 C13 120.8(3) . . ? C7 C8 C9 122.3(3) . . ? C7 C8 H8 118.9 . . ? C9 C8 H8 118.9 . . ? C8 C9 C10 118.7(3) . . ? C8 C9 C12 120.5(3) . . ? C10 C9 C12 120.8(3) . . ? O3 C10 C9 120.3(3) . . ? O3 C10 C5 118.4(3) . . ? C9 C10 C5 121.3(3) . . ? N2 C11 O3 114.9(3) . . ? N2 C11 H11A 108.5 . . ? O3 C11 H11A 108.5 . . ? N2 C11 H11B 108.5 . . ? O3 C11 H11B 108.5 . . ? H11A C11 H11B 107.5 . . ? N2 C12 C9 112.7(3) . . ? N2 C12 H12A 109.1 . . ? C9 C12 H12A 109.1 . . ? N2 C12 H12B 109.1 . . ? C9 C12 H12B 109.1 . . ? H12A C12 H12B 107.8 . . ? C7 C13 H13A 109.5 . . ? C7 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C7 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? N2 C14 C15 107.8(3) . . ? N2 C14 H14A 110.1 . . ? C15 C14 H14A 110.1 . . ? N2 C14 H14B 110.1 . . ? C15 C14 H14B 110.1 . . ? H14A C14 H14B 108.5 . . ? N1 C15 C14 116.4(3) . . ? N1 C15 H15A 108.2 . . ? C14 C15 H15A 108.2 . . ? N1 C15 H15B 108.2 . . ? C14 C15 H15B 108.2 . . ? H15A C15 H15B 107.3 . . ? N1 C16 C17 115.6(3) . . ? N1 C16 Yb1 50.17(12) . . ? C17 C16 Yb1 97.72(17) . . ? N1 C16 H16A 108.4 . . ? C17 C16 H16A 108.4 . . ? Yb1 C16 H16A 71.1 . . ? N1 C16 H16B 108.4 . . ? C17 C16 H16B 108.4 . . ? Yb1 C16 H16B 152.5 . . ? H16A C16 H16B 107.4 . . ? C22 C17 C18 120.6(3) . . ? C22 C17 C16 119.0(3) . . ? C18 C17 C16 120.4(3) . . ? O1 C18 C17 118.5(3) . . ? O1 C18 C19 122.8(3) . . ? C17 C18 C19 118.7(3) . . ? C20 C19 C18 118.2(3) . . ? C20 C19 C24 121.5(3) . . ? C18 C19 C24 120.2(3) . . ? C21 C20 C19 123.3(3) . . ? C21 C20 H20 118.3 . . ? C19 C20 H20 118.3 . . ? C22 C21 C20 117.8(3) . . ? C22 C21 C23 121.3(3) . . ? C20 C21 C23 120.9(3) . . ? C21 C22 C17 121.2(3) . . ? C21 C22 H22 119.4 . . ? C17 C22 H22 119.4 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C26 C24 C27 107.1(3) . . ? C26 C24 C25 110.3(3) . . ? C27 C24 C25 108.0(3) . . ? C26 C24 C19 110.9(3) . . ? C27 C24 C19 111.7(3) . . ? C25 C24 C19 108.8(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 . . ? C24 C27 H27A 109.5 . . ? C24 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C24 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N1 C28 C29 115.8(3) . . ? N1 C28 H28A 108.3 . . ? C29 C28 H28A 108.3 . . ? N1 C28 H28B 108.3 . . ? C29 C28 H28B 108.3 . . ? H28A C28 H28B 107.4 . . ? C30 C29 C34 121.1(3) . . ? C30 C29 C28 121.3(3) . . ? C34 C29 C28 117.5(3) . . ? C31 C30 C29 121.0(3) . . ? C31 C30 H30 119.5 . . ? C29 C30 H30 119.5 . . ? C30 C31 C32 117.7(3) . . ? C30 C31 C39 122.1(3) . . ? C32 C31 C39 120.2(3) . . ? C31 C32 C33 123.8(3) . . ? C31 C32 H32 118.1 . . ? C33 C32 H32 118.1 . . ? C32 C33 C34 117.4(3) . . ? C32 C33 C35 121.9(3) . . ? C34 C33 C35 120.7(3) . . ? O2 C34 C29 119.2(3) . . ? O2 C34 C33 122.4(3) . . ? C29 C34 C33 118.4(3) . . ? O2 C34 Yb1 28.78(13) . . ? C29 C34 Yb1 96.83(19) . . ? C33 C34 Yb1 140.0(2) . . ? C33 C35 C36 112.0(3) . . ? C33 C35 C37 109.2(3) . . ? C36 C35 C37 107.9(3) . . ? C33 C35 C38 110.7(3) . . ? C36 C35 C38 106.6(3) . . ? C37 C35 C38 110.3(3) . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 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 . . ? C35 C38 H38A 109.5 . . ? C35 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C35 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C31 C39 H39A 109.5 . . ? C31 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C31 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C42 C40 C41 107.1(3) . . ? C42 C40 C44 110.4(3) . . ? C41 C40 C44 111.1(3) . . ? C42 C40 C43 110.7(3) . . ? C41 C40 C43 107.5(3) . . ? C44 C40 C43 109.8(3) . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C40 C42 H42A 109.5 . . ? C40 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C40 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C40 C43 H43A 109.5 . . ? C40 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C40 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C45 C44 C49 116.6(3) . . ? C45 C44 C40 122.2(3) . . ? C49 C44 C40 121.2(3) . . ? C44 C45 C46 124.0(3) . . ? C44 C45 H45 118.0 . . ? C46 C45 H45 118.0 . . ? C45 C46 C47 117.0(3) . . ? C45 C46 C52 121.7(3) . . ? C47 C46 C52 121.3(3) . . ? C48 C47 C46 122.2(3) . . ? C48 C47 H47 118.9 . . ? C46 C47 H47 118.9 . . ? C47 C48 C49 118.8(3) . . ? C47 C48 C51 120.7(3) . . ? C49 C48 C51 120.4(3) . . ? O6 C49 C48 120.6(3) . . ? O6 C49 C44 118.3(3) . . ? C48 C49 C44 121.1(3) . . ? N4 C50 O6 113.4(3) . . ? N4 C50 H50A 108.9 . . ? O6 C50 H50A 108.9 . . ? N4 C50 H50B 108.9 . . ? O6 C50 H50B 108.9 . . ? H50A C50 H50B 107.7 . . ? N4 C51 C48 112.3(3) . . ? N4 C51 H51A 109.2 . . ? C48 C51 H51A 109.2 . . ? N4 C51 H51B 109.2 . . ? C48 C51 H51B 109.2 . . ? H51A C51 H51B 107.9 . . ? C46 C52 H52A 109.5 . . ? C46 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C46 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? N4 C53 C54 109.1(3) . . ? N4 C53 H53A 109.9 . . ? C54 C53 H53A 109.9 . . ? N4 C53 H53B 109.9 . . ? C54 C53 H53B 109.9 . . ? H53A C53 H53B 108.3 . . ? N3 C54 C53 116.3(3) . . ? N3 C54 H54A 108.2 . . ? C53 C54 H54A 108.2 . . ? N3 C54 H54B 108.2 . . ? C53 C54 H54B 108.2 . . ? H54A C54 H54B 107.4 . . ? N3 C55 C56 115.5(3) . . ? N3 C55 H55A 108.4 . . ? C56 C55 H55A 108.4 . . ? N3 C55 H55B 108.4 . . ? C56 C55 H55B 108.4 . . ? H55A C55 H55B 107.5 . . ? C57 C56 C61 120.5(3) . . ? C57 C56 C55 119.6(3) . . ? C61 C56 C55 119.9(3) . . ? C58 C57 C56 121.7(3) . . ? C58 C57 H57 119.1 . . ? C56 C57 H57 119.1 . . ? C57 C58 C59 117.6(3) . . ? C57 C58 C62 121.7(3) . . ? C59 C58 C62 120.6(3) . . ? C60 C59 C58 123.2(3) . . ? C60 C59 H59 118.4 . . ? C58 C59 H59 118.4 . . ? C59 C60 C61 118.4(3) . . ? C59 C60 C63 121.4(3) . . ? C61 C60 C63 120.2(3) . . ? O5 C61 C56 119.0(3) . . ? O5 C61 C60 122.6(3) . . ? C56 C61 C60 118.4(3) . . ? C58 C62 H62A 109.5 . . ? C58 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C58 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C65 C63 C66 108.1(3) . . ? C65 C63 C60 110.5(3) . . ? C66 C63 C60 111.5(3) . . ? C65 C63 C64 109.3(3) . . ? C66 C63 C64 107.7(3) . . ? C60 C63 C64 109.6(3) . . ? C63 C64 H64A 109.5 . . ? C63 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C63 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C63 C65 H65A 109.5 . . ? C63 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C63 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C63 C66 H66A 109.5 . . ? C63 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C63 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? N3 C67 C68 115.8(3) . . ? N3 C67 H67A 108.3 . . ? C68 C67 H67A 108.3 . . ? N3 C67 H67B 108.3 . . ? C68 C67 H67B 108.3 . . ? H67A C67 H67B 107.4 . . ? C69 C68 C73 120.5(3) . . ? C69 C68 C67 121.3(3) . . ? C73 C68 C67 118.0(3) . . ? C70 C69 C68 121.2(3) . . ? C70 C69 H69 119.4 . . ? C68 C69 H69 119.4 . . ? C69 C70 C71 117.9(3) . . ? C69 C70 C74 121.6(3) . . ? C71 C70 C74 120.4(3) . . ? C70 C71 C72 123.6(3) . . ? C70 C71 H71 118.2 . . ? C72 C71 H71 118.2 . . ? C71 C72 C73 117.6(3) . . ? C71 C72 C75 121.4(3) . . ? C73 C72 C75 120.9(3) . . ? O4 C73 C68 118.7(3) . . ? O4 C73 C72 122.4(3) . . ? C68 C73 C72 118.9(3) . . ? C70 C74 H74A 109.5 . . ? C70 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C70 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C78 C75 C76 107.4(3) . . ? C78 C75 C77 107.9(3) . . ? C76 C75 C77 110.2(3) . . ? C78 C75 C72 112.1(3) . . ? C76 C75 C72 110.0(3) . . ? C77 C75 C72 109.3(3) . . ? C75 C76 H76A 109.5 . . ? C75 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C75 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? C75 C77 H77A 109.5 . . ? C75 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? C75 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C75 C78 H78A 109.5 . . ? C75 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C75 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? O8 C79 C80 109.0(3) . . ? O8 C79 H79A 109.9 . . ? C80 C79 H79A 109.9 . . ? O8 C79 H79B 109.9 . . ? C80 C79 H79B 109.9 . . ? H79A C79 H79B 108.3 . . ? O9 C80 C79 108.8(3) . . ? O9 C80 H80A 109.9 . . ? C79 C80 H80A 109.9 . . ? O9 C80 H80B 109.9 . . ? C79 C80 H80B 109.9 . . ? H80A C80 H80B 108.3 . . ? O9 C81 C82 107.9(3) . . ? O9 C81 H81A 110.1 . . ? C82 C81 H81A 110.1 . . ? O9 C81 H81B 110.1 . . ? C82 C81 H81B 110.1 . . ? H81A C81 H81B 108.4 . . ? O10 C82 C81 107.0(3) . . ? O10 C82 H82A 110.3 . . ? C81 C82 H82A 110.3 . . ? O10 C82 H82B 110.3 . . ? C81 C82 H82B 110.3 . . ? H82A C82 H82B 108.6 . . ? O10 C83 C84 107.2(4) . . ? O10 C83 H83A 110.3 . . ? C84 C83 H83A 110.3 . . ? O10 C83 H83B 110.3 . . ? C84 C83 H83B 110.3 . . ? H83A C83 H83B 108.5 . . ? O11 C84 C83 108.5(4) . . ? O11 C84 H84A 110.0 . . ? C83 C84 H84A 110.0 . . ? O11 C84 H84B 110.0 . . ? C83 C84 H84B 110.0 . . ? H84A C84 H84B 108.4 . . ? O11 C85 C86 109.5(3) . . ? O11 C85 H85A 109.8 . . ? C86 C85 H85A 109.8 . . ? O11 C85 H85B 109.8 . . ? C86 C85 H85B 109.8 . . ? H85A C85 H85B 108.2 . . ? O12 C86 C85 108.8(3) . . ? O12 C86 H86A 109.9 . . ? C85 C86 H86A 109.9 . . ? O12 C86 H86B 109.9 . . ? C85 C86 H86B 109.9 . . ? H86A C86 H86B 108.3 . . ? O12 C87 C88 108.4(3) . . ? O12 C87 H87A 110.0 . . ? C88 C87 H87A 110.0 . . ? O12 C87 H87B 110.0 . . ? C88 C87 H87B 110.0 . . ? H87A C87 H87B 108.4 . . ? O7 C88 C87 108.4(3) . . ? O7 C88 H88A 110.0 . . ? C87 C88 H88A 110.0 . . ? O7 C88 H88B 110.0 . . ? C87 C88 H88B 110.0 . . ? H88A C88 H88B 108.4 . . ? O7 C89 C90 111.5(4) . . ? O7 C89 H89A 109.3 . . ? C90 C89 H89A 109.3 . . ? O7 C89 H89B 109.3 . . ? C90 C89 H89B 109.3 . . ? H89A C89 H89B 108.0 . . ? O8 C90 C89 111.1(4) . . ? O8 C90 H90A 109.4 . . ? C89 C90 H90A 109.4 . . ? O8 C90 H90B 109.4 . . ? C89 C90 H90B 109.4 . . ? H90A C90 H90B 108.0 . . ? C92 C91 O13 110.7(7) . . ? C92 C91 C92A 28.3(7) . . ? O13 C91 C92A 101.8(7) . . ? C92 C91 H91A 109.5 . . ? O13 C91 H91A 109.5 . . ? C92A C91 H91A 136.2 . . ? C92 C91 H91B 109.5 . . ? O13 C91 H91B 109.5 . . ? C92A C91 H91B 88.7 . . ? H91A C91 H91B 108.1 . . ? C92 C91 H91C 126.9 . . ? O13 C91 H91C 111.4 . . ? C92A C91 H91C 111.4 . . ? H91A C91 H91C 85.0 . . ? H91B C91 H91C 24.4 . . ? C92 C91 H91D 83.3 . . ? O13 C91 H91D 111.4 . . ? C92A C91 H91D 111.4 . . ? H91A C91 H91D 28.1 . . ? H91B C91 H91D 128.7 . . ? H91C C91 H91D 109.3 . . ? C91 C92 C93 102.2(10) . . ? C91 C92 H92A 111.3 . . ? C93 C92 H92A 111.3 . . ? C91 C92 H92B 111.3 . . ? C93 C92 H92B 111.3 . . ? H92A C92 H92B 109.2 . . ? C92A C93 C94 110.0(7) . . ? C92A C93 C92 27.8(6) . . ? C94 C93 C92 95.2(8) . . ? C92A C93 H93A 123.2 . . ? C94 C93 H93A 112.7 . . ? C92 C93 H93A 112.7 . . ? C92A C93 H93B 85.0 . . ? C94 C93 H93B 112.7 . . ? C92 C93 H93B 112.7 . . ? H93A C93 H93B 110.2 . . ? C92A C93 H93C 109.7 . . ? C94 C93 H93C 109.7 . . ? C92 C93 H93C 137.5 . . ? H93A C93 H93C 89.3 . . ? H93B C93 H93C 26.0 . . ? C92A C93 H93D 109.7 . . ? C94 C93 H93D 109.7 . . ? C92 C93 H93D 94.2 . . ? H93A C93 H93D 19.7 . . ? H93B C93 H93D 126.4 . . ? H93C C93 H93D 108.2 . . ? O13 C94 C93 105.3(4) . . ? O13 C94 H94A 110.7 . . ? C93 C94 H94A 110.7 . . ? O13 C94 H94B 110.7 . . ? C93 C94 H94B 110.7 . . ? H94A C94 H94B 108.8 . . ? C96 C95 O14 106.7(6) . . ? C96 C95 H95A 110.4 . . ? O14 C95 H95A 110.4 . . ? C96 C95 H95B 110.4 . . ? O14 C95 H95B 110.4 . . ? H95A C95 H95B 108.6 . . ? C95 C96 C97 104.2(5) . . ? C95 C96 C95A 30.7(5) . . ? C97 C96 C95A 102.8(6) . . ? C95 C96 H96A 110.9 . . ? C97 C96 H96A 110.9 . . ? C95A C96 H96A 83.5 . . ? C95 C96 H96B 110.9 . . ? C97 C96 H96B 110.9 . . ? C95A C96 H96B 135.8 . . ? H96A C96 H96B 108.9 . . ? C95 C96 H96C 82.7 . . ? C97 C96 H96C 111.2 . . ? C95A C96 H96C 111.2 . . ? H96A C96 H96C 130.3 . . ? H96B C96 H96C 29.7 . . ? C95 C96 H96D 134.4 . . ? C97 C96 H96D 111.2 . . ? C95A C96 H96D 111.2 . . ? H96A C96 H96D 29.1 . . ? H96B C96 H96D 82.5 . . ? H96C C96 H96D 109.1 . . ? C98 C97 C96 102.6(4) . . ? C98 C97 H97A 111.3 . . ? C96 C97 H97A 111.3 . . ? C98 C97 H97B 111.3 . . ? C96 C97 H97B 111.3 . . ? H97A C97 H97B 109.2 . . ? O14 C98 C97 107.5(4) . . ? O14 C98 H98A 110.2 . . ? C97 C98 H98A 110.2 . . ? O14 C98 H98B 110.2 . . ? C97 C98 H98B 110.2 . . ? H98A C98 H98B 108.5 . . ? O14 C95A C96 104.7(9) . . ? O14 C95A H95C 110.8 . . ? C96 C95A H95C 110.8 . . ? O14 C95A H95D 110.8 . . ? C96 C95A H95D 110.8 . . ? H95C C95A H95D 108.9 . . ? C93 C92A C91 104.3(9) . . ? C93 C92A H92C 110.9 . . ? C91 C92A H92C 110.9 . . ? C93 C92A H92D 110.9 . . ? C91 C92A H92D 110.9 . . ? H92C C92A H92D 108.9 . . ? 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 O4 Yb1 O1 C18 106.3(3) . . . . ? O5 Yb1 O1 C18 -95.5(3) . . . . ? O2 Yb1 O1 C18 -0.1(5) . . . . ? N1 Yb1 O1 C18 7.9(3) . . . . ? N3 Yb1 O1 C18 -173.2(3) . . . . ? C16 Yb1 O1 C18 -14.8(3) . . . . ? C34 Yb1 O1 C18 19.5(4) . . . . ? O4 Yb1 O2 C34 -62.6(3) . . . . ? O5 Yb1 O2 C34 139.7(3) . . . . ? O1 Yb1 O2 C34 43.4(4) . . . . ? N1 Yb1 O2 C34 35.4(3) . . . . ? N3 Yb1 O2 C34 -143.5(3) . . . . ? C16 Yb1 O2 C34 56.1(3) . . . . ? O5 Yb1 O4 C73 25.9(4) . . . . ? O1 Yb1 O4 C73 130.3(3) . . . . ? O2 Yb1 O4 C73 -71.6(3) . . . . ? N1 Yb1 O4 C73 -152.5(3) . . . . ? N3 Yb1 O4 C73 27.6(3) . . . . ? C16 Yb1 O4 C73 -173.2(3) . . . . ? C34 Yb1 O4 C73 -86.9(3) . . . . ? O4 Yb1 O5 C61 3.6(4) . . . . ? O1 Yb1 O5 C61 -100.5(3) . . . . ? O2 Yb1 O5 C61 102.3(3) . . . . ? N1 Yb1 O5 C61 -178.0(3) . . . . ? N3 Yb1 O5 C61 1.9(3) . . . . ? C16 Yb1 O5 C61 -159.4(3) . . . . ? C34 Yb1 O5 C61 113.6(3) . . . . ? O14 Na1 O7 C88 43.0(2) . . . . ? O13 Na1 O7 C88 -130.3(2) . . . . ? O9 Na1 O7 C88 149.1(2) . . . . ? O11 Na1 O7 C88 -50.8(2) . . . . ? O10 Na1 O7 C88 -142.4(4) . . . . ? O12 Na1 O7 C88 -24.4(2) . . . . ? O8 Na1 O7 C88 109.1(2) . . . . ? O14 Na1 O7 C89 -83.5(3) . . . . ? O13 Na1 O7 C89 103.2(3) . . . . ? O9 Na1 O7 C89 22.7(3) . . . . ? O11 Na1 O7 C89 -177.3(3) . . . . ? O10 Na1 O7 C89 91.2(5) . . . . ? O12 Na1 O7 C89 -150.9(3) . . . . ? O8 Na1 O7 C89 -17.4(3) . . . . ? O14 Na1 O8 C79 -119.6(3) . . . . ? O13 Na1 O8 C79 52.3(3) . . . . ? O9 Na1 O8 C79 -19.6(2) . . . . ? O11 Na1 O8 C79 -163.6(3) . . . . ? O10 Na1 O8 C79 -44.1(3) . . . . ? O12 Na1 O8 C79 158.1(2) . . . . ? O7 Na1 O8 C79 118.8(3) . . . . ? O14 Na1 O8 C90 107.8(3) . . . . ? O13 Na1 O8 C90 -80.4(3) . . . . ? O9 Na1 O8 C90 -152.2(3) . . . . ? O11 Na1 O8 C90 63.8(4) . . . . ? O10 Na1 O8 C90 -176.7(3) . . . . ? O12 Na1 O8 C90 25.4(3) . . . . ? O7 Na1 O8 C90 -13.8(3) . . . . ? O14 Na1 O9 C81 -74.3(3) . . . . ? O13 Na1 O9 C81 89.2(3) . . . . ? O11 Na1 O9 C81 12.4(3) . . . . ? O10 Na1 O9 C81 4.1(3) . . . . ? O12 Na1 O9 C81 -164.5(5) . . . . ? O8 Na1 O9 C81 -153.6(3) . . . . ? O7 Na1 O9 C81 168.9(3) . . . . ? O14 Na1 O9 C80 64.7(3) . . . . ? O13 Na1 O9 C80 -131.8(3) . . . . ? O11 Na1 O9 C80 151.5(3) . . . . ? O10 Na1 O9 C80 143.2(3) . . . . ? O12 Na1 O9 C80 -25.4(7) . . . . ? O8 Na1 O9 C80 -14.5(3) . . . . ? O7 Na1 O9 C80 -52.0(3) . . . . ? O14 Na1 O10 C82 129.2(3) . . . . ? O13 Na1 O10 C82 -57.9(3) . . . . ? O9 Na1 O10 C82 28.7(2) . . . . ? O11 Na1 O10 C82 -144.2(3) . . . . ? O12 Na1 O10 C82 -154.3(2) . . . . ? O8 Na1 O10 C82 53.4(3) . . . . ? O7 Na1 O10 C82 -45.9(5) . . . . ? O14 Na1 O10 C83 -106.4(3) . . . . ? O13 Na1 O10 C83 66.5(3) . . . . ? O9 Na1 O10 C83 153.2(3) . . . . ? O11 Na1 O10 C83 -19.8(3) . . . . ? O12 Na1 O10 C83 -29.9(3) . . . . ? O8 Na1 O10 C83 177.8(3) . . . . ? O7 Na1 O10 C83 78.6(5) . . . . ? O14 Na1 O11 C85 -57.8(2) . . . . ? O13 Na1 O11 C85 132.8(2) . . . . ? O9 Na1 O11 C85 -150.4(2) . . . . ? O10 Na1 O11 C85 -142.2(3) . . . . ? O12 Na1 O11 C85 28.9(2) . . . . ? O8 Na1 O11 C85 -14.0(4) . . . . ? O7 Na1 O11 C85 54.0(3) . . . . ? O14 Na1 O11 C84 68.8(3) . . . . ? O13 Na1 O11 C84 -100.6(3) . . . . ? O9 Na1 O11 C84 -23.8(3) . . . . ? O10 Na1 O11 C84 -15.6(3) . . . . ? O12 Na1 O11 C84 155.5(3) . . . . ? O8 Na1 O11 C84 112.6(4) . . . . ? O7 Na1 O11 C84 -179.4(3) . . . . ? O14 Na1 O12 C86 89.8(3) . . . . ? O13 Na1 O12 C86 -74.1(3) . . . . ? O9 Na1 O12 C86 -178.8(5) . . . . ? O11 Na1 O12 C86 3.9(2) . . . . ? O10 Na1 O12 C86 14.2(3) . . . . ? O8 Na1 O12 C86 171.1(2) . . . . ? O7 Na1 O12 C86 -149.3(3) . . . . ? O14 Na1 O12 C87 -131.2(3) . . . . ? O13 Na1 O12 C87 64.9(3) . . . . ? O9 Na1 O12 C87 -39.8(6) . . . . ? O11 Na1 O12 C87 142.8(3) . . . . ? O10 Na1 O12 C87 153.2(2) . . . . ? O8 Na1 O12 C87 -50.0(3) . . . . ? O7 Na1 O12 C87 -10.3(2) . . . . ? O14 Na1 O13 C91 133.2(4) . . . . ? O9 Na1 O13 C91 42.8(3) . . . . ? O11 Na1 O13 C91 173.7(3) . . . . ? O10 Na1 O13 C91 107.5(3) . . . . ? O12 Na1 O13 C91 -125.3(3) . . . . ? O8 Na1 O13 C91 -17.0(3) . . . . ? O7 Na1 O13 C91 -69.4(3) . . . . ? O14 Na1 O13 C94 -93.0(5) . . . . ? O9 Na1 O13 C94 176.7(3) . . . . ? O11 Na1 O13 C94 -52.4(3) . . . . ? O10 Na1 O13 C94 -118.6(3) . . . . ? O12 Na1 O13 C94 8.6(3) . . . . ? O8 Na1 O13 C94 116.8(3) . . . . ? O7 Na1 O13 C94 64.4(3) . . . . ? O13 Na1 O14 C95A -30.3(16) . . . . ? O9 Na1 O14 C95A 58.4(15) . . . . ? O11 Na1 O14 C95A -70.8(15) . . . . ? O10 Na1 O14 C95A -4.6(15) . . . . ? O12 Na1 O14 C95A -133.9(15) . . . . ? O8 Na1 O14 C95A 122.0(15) . . . . ? O7 Na1 O14 C95A 174.1(15) . . . . ? O13 Na1 O14 C98 156.5(4) . . . . ? O9 Na1 O14 C98 -114.9(3) . . . . ? O11 Na1 O14 C98 115.9(3) . . . . ? O10 Na1 O14 C98 -177.8(3) . . . . ? O12 Na1 O14 C98 52.8(3) . . . . ? O8 Na1 O14 C98 -51.3(3) . . . . ? O7 Na1 O14 C98 0.8(3) . . . . ? O13 Na1 O14 C95 -66.4(9) . . . . ? O9 Na1 O14 C95 22.3(8) . . . . ? O11 Na1 O14 C95 -106.9(8) . . . . ? O10 Na1 O14 C95 -40.7(8) . . . . ? O12 Na1 O14 C95 -170.1(8) . . . . ? O8 Na1 O14 C95 85.8(8) . . . . ? O7 Na1 O14 C95 138.0(8) . . . . ? O4 Yb1 N1 C15 -14.9(2) . . . . ? O5 Yb1 N1 C15 165.70(19) . . . . ? O1 Yb1 N1 C15 75.04(19) . . . . ? O2 Yb1 N1 C15 -108.1(2) . . . . ? N3 Yb1 N1 C15 -9(4) . . . . ? C16 Yb1 N1 C15 121.8(3) . . . . ? C34 Yb1 N1 C15 -97.3(2) . . . . ? O4 Yb1 N1 C28 109.92(18) . . . . ? O5 Yb1 N1 C28 -69.47(19) . . . . ? O1 Yb1 N1 C28 -160.13(19) . . . . ? O2 Yb1 N1 C28 16.71(18) . . . . ? N3 Yb1 N1 C28 115(4) . . . . ? C16 Yb1 N1 C28 -113.4(3) . . . . ? C34 Yb1 N1 C28 27.52(17) . . . . ? O4 Yb1 N1 C16 -136.67(18) . . . . ? O5 Yb1 N1 C16 43.94(19) . . . . ? O1 Yb1 N1 C16 -46.72(18) . . . . ? O2 Yb1 N1 C16 130.11(19) . . . . ? N3 Yb1 N1 C16 -131(4) . . . . ? C34 Yb1 N1 C16 140.9(2) . . . . ? O4 Yb1 N3 C54 -100.8(2) . . . . ? O5 Yb1 N3 C54 78.56(19) . . . . ? O1 Yb1 N3 C54 169.50(19) . . . . ? O2 Yb1 N3 C54 -7.8(2) . . . . ? N1 Yb1 N3 C54 -106(4) . . . . ? C16 Yb1 N3 C54 124.2(2) . . . . ? C34 Yb1 N3 C54 -18.9(2) . . . . ? O4 Yb1 N3 C67 23.45(18) . . . . ? O5 Yb1 N3 C67 -157.20(19) . . . . ? O1 Yb1 N3 C67 -66.26(19) . . . . ? O2 Yb1 N3 C67 116.46(18) . . . . ? N1 Yb1 N3 C67 18(4) . . . . ? C16 Yb1 N3 C67 -111.6(2) . . . . ? C34 Yb1 N3 C67 105.36(19) . . . . ? O4 Yb1 N3 C55 136.9(2) . . . . ? O5 Yb1 N3 C55 -43.78(18) . . . . ? O1 Yb1 N3 C55 47.2(2) . . . . ? O2 Yb1 N3 C55 -130.12(19) . . . . ? N1 Yb1 N3 C55 131(4) . . . . ? C16 Yb1 N3 C55 1.8(3) . . . . ? C34 Yb1 N3 C55 -141.21(18) . . . . ? C4 C2 C5 C6 123.0(4) . . . . ? C1 C2 C5 C6 3.7(5) . . . . ? C3 C2 C5 C6 -114.9(4) . . . . ? C4 C2 C5 C10 -60.1(4) . . . . ? C1 C2 C5 C10 -179.3(3) . . . . ? C3 C2 C5 C10 62.0(4) . . . . ? C10 C5 C6 C7 -0.3(5) . . . . ? C2 C5 C6 C7 176.8(3) . . . . ? C5 C6 C7 C8 -0.2(6) . . . . ? C5 C6 C7 C13 178.7(4) . . . . ? C6 C7 C8 C9 -0.3(6) . . . . ? C13 C7 C8 C9 -179.1(4) . . . . ? C7 C8 C9 C10 1.1(5) . . . . ? C7 C8 C9 C12 -178.7(3) . . . . ? C11 O3 C10 C9 13.4(4) . . . . ? C11 O3 C10 C5 -167.2(3) . . . . ? C8 C9 C10 O3 177.9(3) . . . . ? C12 C9 C10 O3 -2.4(5) . . . . ? C8 C9 C10 C5 -1.5(5) . . . . ? C12 C9 C10 C5 178.2(3) . . . . ? C6 C5 C10 O3 -178.3(3) . . . . ? C2 C5 C10 O3 4.6(5) . . . . ? C6 C5 C10 C9 1.1(5) . . . . ? C2 C5 C10 C9 -176.0(3) . . . . ? C12 N2 C11 O3 60.6(4) . . . . ? C14 N2 C11 O3 -66.6(4) . . . . ? C10 O3 C11 N2 -44.1(4) . . . . ? C11 N2 C12 C9 -46.6(4) . . . . ? C14 N2 C12 C9 81.4(3) . . . . ? C8 C9 C12 N2 -160.4(3) . . . . ? C10 C9 C12 N2 19.9(4) . . . . ? C11 N2 C14 C15 -153.6(3) . . . . ? C12 N2 C14 C15 81.6(3) . . . . ? C28 N1 C15 C14 64.3(3) . . . . ? C16 N1 C15 C14 -57.2(3) . . . . ? Yb1 N1 C15 C14 -172.8(2) . . . . ? N2 C14 C15 N1 -176.1(2) . . . . ? C15 N1 C16 C17 -43.3(3) . . . . ? C28 N1 C16 C17 -167.5(2) . . . . ? Yb1 N1 C16 C17 78.1(3) . . . . ? C15 N1 C16 Yb1 -121.3(2) . . . . ? C28 N1 C16 Yb1 114.5(2) . . . . ? O4 Yb1 C16 N1 49.9(2) . . . . ? O5 Yb1 C16 N1 -137.35(19) . . . . ? O1 Yb1 C16 N1 124.7(2) . . . . ? O2 Yb1 C16 N1 -49.61(19) . . . . ? N3 Yb1 C16 N1 178.15(18) . . . . ? C34 Yb1 C16 N1 -35.35(18) . . . . ? O4 Yb1 C16 C17 -67.2(2) . . . . ? O5 Yb1 C16 C17 105.54(19) . . . . ? O1 Yb1 C16 C17 7.59(17) . . . . ? O2 Yb1 C16 C17 -166.72(18) . . . . ? N1 Yb1 C16 C17 -117.1(3) . . . . ? N3 Yb1 C16 C17 61.0(3) . . . . ? C34 Yb1 C16 C17 -152.46(19) . . . . ? N1 C16 C17 C22 128.1(3) . . . . ? Yb1 C16 C17 C22 177.4(3) . . . . ? N1 C16 C17 C18 -54.2(4) . . . . ? Yb1 C16 C17 C18 -4.9(3) . . . . ? Yb1 O1 C18 C17 17.3(5) . . . . ? Yb1 O1 C18 C19 -162.3(2) . . . . ? C22 C17 C18 O1 175.5(3) . . . . ? C16 C17 C18 O1 -2.1(4) . . . . ? C22 C17 C18 C19 -4.9(5) . . . . ? C16 C17 C18 C19 177.5(3) . . . . ? O1 C18 C19 C20 -175.1(3) . . . . ? C17 C18 C19 C20 5.3(5) . . . . ? O1 C18 C19 C24 6.6(5) . . . . ? C17 C18 C19 C24 -172.9(3) . . . . ? C18 C19 C20 C21 -2.2(5) . . . . ? C24 C19 C20 C21 176.0(3) . . . . ? C19 C20 C21 C22 -1.5(5) . . . . ? C19 C20 C21 C23 -179.4(4) . . . . ? C20 C21 C22 C17 2.0(5) . . . . ? C23 C21 C22 C17 -180.0(3) . . . . ? C18 C17 C22 C21 1.1(5) . . . . ? C16 C17 C22 C21 178.8(3) . . . . ? C20 C19 C24 C26 117.8(4) . . . . ? C18 C19 C24 C26 -64.0(4) . . . . ? C20 C19 C24 C27 -1.6(5) . . . . ? C18 C19 C24 C27 176.6(3) . . . . ? C20 C19 C24 C25 -120.7(4) . . . . ? C18 C19 C24 C25 57.5(4) . . . . ? C15 N1 C28 C29 61.7(3) . . . . ? C16 N1 C28 C29 -173.6(2) . . . . ? Yb1 N1 C28 C29 -63.3(3) . . . . ? N1 C28 C29 C30 -113.3(3) . . . . ? N1 C28 C29 C34 71.5(4) . . . . ? C34 C29 C30 C31 2.5(5) . . . . ? C28 C29 C30 C31 -172.4(3) . . . . ? C29 C30 C31 C32 4.0(5) . . . . ? C29 C30 C31 C39 -178.3(3) . . . . ? C30 C31 C32 C33 -4.6(5) . . . . ? C39 C31 C32 C33 177.7(3) . . . . ? C31 C32 C33 C34 -1.4(5) . . . . ? C31 C32 C33 C35 179.8(3) . . . . ? Yb1 O2 C34 C29 -42.7(4) . . . . ? Yb1 O2 C34 C33 137.0(3) . . . . ? C30 C29 C34 O2 171.2(3) . . . . ? C28 C29 C34 O2 -13.7(4) . . . . ? C30 C29 C34 C33 -8.6(5) . . . . ? C28 C29 C34 C33 166.5(3) . . . . ? C30 C29 C34 Yb1 152.0(3) . . . . ? C28 C29 C34 Yb1 -32.9(3) . . . . ? C32 C33 C34 O2 -171.9(3) . . . . ? C35 C33 C34 O2 6.9(5) . . . . ? C32 C33 C34 C29 7.9(5) . . . . ? C35 C33 C34 C29 -173.3(3) . . . . ? C32 C33 C34 Yb1 -141.1(3) . . . . ? C35 C33 C34 Yb1 37.7(5) . . . . ? O4 Yb1 C34 O2 117.6(3) . . . . ? O5 Yb1 C34 O2 -41.3(3) . . . . ? O1 Yb1 C34 O2 -153.8(3) . . . . ? N1 Yb1 C34 O2 -141.4(3) . . . . ? N3 Yb1 C34 O2 39.7(3) . . . . ? C16 Yb1 C34 O2 -124.7(3) . . . . ? O4 Yb1 C34 C29 -99.02(19) . . . . ? O5 Yb1 C34 C29 102.10(19) . . . . ? O1 Yb1 C34 C29 -10.4(3) . . . . ? O2 Yb1 C34 C29 143.4(4) . . . . ? N1 Yb1 C34 C29 1.95(18) . . . . ? N3 Yb1 C34 C29 -176.86(18) . . . . ? C16 Yb1 C34 C29 18.71(19) . . . . ? O4 Yb1 C34 C33 53.8(3) . . . . ? O5 Yb1 C34 C33 -105.0(3) . . . . ? O1 Yb1 C34 C33 142.4(3) . . . . ? O2 Yb1 C34 C33 -63.7(4) . . . . ? N1 Yb1 C34 C33 154.8(4) . . . . ? N3 Yb1 C34 C33 -24.0(4) . . . . ? C16 Yb1 C34 C33 171.6(3) . . . . ? C32 C33 C35 C36 -12.4(5) . . . . ? C34 C33 C35 C36 168.9(3) . . . . ? C32 C33 C35 C37 107.1(4) . . . . ? C34 C33 C35 C37 -71.7(4) . . . . ? C32 C33 C35 C38 -131.3(3) . . . . ? C34 C33 C35 C38 50.0(4) . . . . ? C42 C40 C44 C45 -112.1(4) . . . . ? C41 C40 C44 C45 6.6(5) . . . . ? C43 C40 C44 C45 125.5(4) . . . . ? C42 C40 C44 C49 67.2(4) . . . . ? C41 C40 C44 C49 -174.0(3) . . . . ? C43 C40 C44 C49 -55.2(4) . . . . ? C49 C44 C45 C46 2.9(5) . . . . ? C40 C44 C45 C46 -177.7(3) . . . . ? C44 C45 C46 C47 1.1(5) . . . . ? C44 C45 C46 C52 -178.8(4) . . . . ? C45 C46 C47 C48 -1.9(5) . . . . ? C52 C46 C47 C48 178.0(3) . . . . ? C46 C47 C48 C49 -1.5(5) . . . . ? C46 C47 C48 C51 178.8(3) . . . . ? C50 O6 C49 C48 13.0(4) . . . . ? C50 O6 C49 C44 -167.8(3) . . . . ? C47 C48 C49 O6 -175.1(3) . . . . ? C51 C48 C49 O6 4.6(5) . . . . ? C47 C48 C49 C44 5.7(5) . . . . ? C51 C48 C49 C44 -174.6(3) . . . . ? C45 C44 C49 O6 174.5(3) . . . . ? C40 C44 C49 O6 -4.9(5) . . . . ? C45 C44 C49 C48 -6.3(5) . . . . ? C40 C44 C49 C48 174.3(3) . . . . ? C51 N4 C50 O6 65.8(4) . . . . ? C53 N4 C50 O6 -60.4(4) . . . . ? C49 O6 C50 N4 -49.8(4) . . . . ? C50 N4 C51 C48 -44.8(4) . . . . ? C53 N4 C51 C48 80.8(3) . . . . ? C47 C48 C51 N4 -168.2(3) . . . . ? C49 C48 C51 N4 12.0(5) . . . . ? C50 N4 C53 C54 -150.4(3) . . . . ? C51 N4 C53 C54 86.3(3) . . . . ? C67 N3 C54 C53 66.0(3) . . . . ? C55 N3 C54 C53 -55.6(3) . . . . ? Yb1 N3 C54 C53 -172.8(2) . . . . ? N4 C53 C54 N3 -170.0(3) . . . . ? C54 N3 C55 C56 -45.6(3) . . . . ? C67 N3 C55 C56 -170.1(2) . . . . ? Yb1 N3 C55 C56 76.6(3) . . . . ? N3 C55 C56 C57 126.5(3) . . . . ? N3 C55 C56 C61 -55.0(4) . . . . ? C61 C56 C57 C58 -0.2(5) . . . . ? C55 C56 C57 C58 178.4(3) . . . . ? C56 C57 C58 C59 2.4(5) . . . . ? C56 C57 C58 C62 179.0(3) . . . . ? C57 C58 C59 C60 -0.8(5) . . . . ? C62 C58 C59 C60 -177.4(3) . . . . ? C58 C59 C60 C61 -3.0(5) . . . . ? C58 C59 C60 C63 175.1(3) . . . . ? Yb1 O5 C61 C56 22.3(5) . . . . ? Yb1 O5 C61 C60 -157.3(2) . . . . ? C57 C56 C61 O5 176.7(3) . . . . ? C55 C56 C61 O5 -1.8(4) . . . . ? C57 C56 C61 C60 -3.7(4) . . . . ? C55 C56 C61 C60 177.8(3) . . . . ? C59 C60 C61 O5 -175.3(3) . . . . ? C63 C60 C61 O5 6.6(4) . . . . ? C59 C60 C61 C56 5.1(4) . . . . ? C63 C60 C61 C56 -173.0(3) . . . . ? C59 C60 C63 C65 119.1(3) . . . . ? C61 C60 C63 C65 -62.8(4) . . . . ? C59 C60 C63 C66 -1.1(4) . . . . ? C61 C60 C63 C66 176.9(3) . . . . ? C59 C60 C63 C64 -120.3(3) . . . . ? C61 C60 C63 C64 57.8(4) . . . . ? C54 N3 C67 C68 55.9(3) . . . . ? C55 N3 C67 C68 -179.4(3) . . . . ? Yb1 N3 C67 C68 -68.2(3) . . . . ? N3 C67 C68 C69 -115.3(3) . . . . ? N3 C67 C68 C73 70.0(4) . . . . ? C73 C68 C69 C70 1.7(5) . . . . ? C67 C68 C69 C70 -172.8(3) . . . . ? C68 C69 C70 C71 2.8(5) . . . . ? C68 C69 C70 C74 179.5(3) . . . . ? C69 C70 C71 C72 -2.6(5) . . . . ? C74 C70 C71 C72 -179.4(3) . . . . ? C70 C71 C72 C73 -2.0(5) . . . . ? C70 C71 C72 C75 177.9(3) . . . . ? Yb1 O4 C73 C68 -38.6(4) . . . . ? Yb1 O4 C73 C72 142.0(3) . . . . ? C69 C68 C73 O4 174.2(3) . . . . ? C67 C68 C73 O4 -11.1(4) . . . . ? C69 C68 C73 C72 -6.3(5) . . . . ? C67 C68 C73 C72 168.4(3) . . . . ? C71 C72 C73 O4 -174.2(3) . . . . ? C75 C72 C73 O4 6.0(5) . . . . ? C71 C72 C73 C68 6.4(5) . . . . ? C75 C72 C73 C68 -173.5(3) . . . . ? C71 C72 C75 C78 -8.4(5) . . . . ? C73 C72 C75 C78 171.5(3) . . . . ? C71 C72 C75 C76 -127.8(3) . . . . ? C73 C72 C75 C76 52.0(4) . . . . ? C71 C72 C75 C77 111.2(3) . . . . ? C73 C72 C75 C77 -69.0(4) . . . . ? C90 O8 C79 C80 -173.3(3) . . . . ? Na1 O8 C79 C80 50.5(4) . . . . ? C81 O9 C80 C79 -170.9(4) . . . . ? Na1 O9 C80 C79 47.0(4) . . . . ? O8 C79 C80 O9 -66.8(5) . . . . ? C80 O9 C81 C82 -175.6(4) . . . . ? Na1 O9 C81 C82 -34.4(5) . . . . ? C83 O10 C82 C81 179.5(3) . . . . ? Na1 O10 C82 C81 -57.3(4) . . . . ? O9 C81 C82 O10 60.5(5) . . . . ? C82 O10 C83 C84 175.3(3) . . . . ? Na1 O10 C83 C84 52.5(4) . . . . ? C85 O11 C84 C83 175.3(3) . . . . ? Na1 O11 C84 C83 49.1(4) . . . . ? O10 C83 C84 O11 -69.6(4) . . . . ? C84 O11 C85 C86 173.6(3) . . . . ? Na1 O11 C85 C86 -60.5(3) . . . . ? C87 O12 C86 C85 -177.4(3) . . . . ? Na1 O12 C86 C85 -34.0(4) . . . . ? O11 C85 C86 O12 63.2(4) . . . . ? C86 O12 C87 C88 -177.5(3) . . . . ? Na1 O12 C87 C88 42.6(4) . . . . ? C89 O7 C88 C87 -179.6(3) . . . . ? Na1 O7 C88 C87 55.5(3) . . . . ? O12 C87 C88 O7 -66.0(4) . . . . ? C88 O7 C89 C90 -77.6(5) . . . . ? Na1 O7 C89 C90 45.8(5) . . . . ? C79 O8 C90 C89 -86.3(4) . . . . ? Na1 O8 C90 C89 43.2(5) . . . . ? O7 C89 C90 O8 -59.6(5) . . . . ? C94 O13 C91 C92 -6.7(15) . . . . ? Na1 O13 C91 C92 132.2(15) . . . . ? C94 O13 C91 C92A -34.8(9) . . . . ? Na1 O13 C91 C92A 104.2(9) . . . . ? O13 C91 C92 C93 -20.8(19) . . . . ? C92A C91 C92 C93 55(2) . . . . ? C91 C92 C93 C92A -85(2) . . . . ? C91 C92 C93 C94 38.7(16) . . . . ? C91 O13 C94 C93 34.8(5) . . . . ? Na1 O13 C94 C93 -105.2(3) . . . . ? C92A C93 C94 O13 -19.4(12) . . . . ? C92 C93 C94 O13 -43.6(9) . . . . ? C95A O14 C95 C96 76.3(15) . . . . ? C98 O14 C95 C96 -10.7(13) . . . . ? Na1 O14 C95 C96 -152.7(7) . . . . ? O14 C95 C96 C97 28.1(13) . . . . ? O14 C95 C96 C95A -63.1(11) . . . . ? C95 C96 C97 C98 -34.7(10) . . . . ? C95A C96 C97 C98 -3.1(11) . . . . ? C95A O14 C98 C97 -45.2(12) . . . . ? C95 O14 C98 C97 -11.9(9) . . . . ? Na1 O14 C98 C97 130.0(3) . . . . ? C96 C97 C98 O14 28.5(5) . . . . ? C98 O14 C95A C96 41.1(16) . . . . ? C95 O14 C95A C96 -60.7(14) . . . . ? Na1 O14 C95A C96 -132.9(7) . . . . ? C95 C96 C95A O14 72.9(13) . . . . ? C97 C96 C95A O14 -23.4(17) . . . . ? C94 C93 C92A C91 -2.1(17) . . . . ? C92 C93 C92A C91 59.1(18) . . . . ? C92 C91 C92A C93 -89(2) . . . . ? O13 C91 C92A C93 22.7(16) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.532 _refine_diff_density_min -0.940 _refine_diff_density_rms 0.096 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 0.103 0.397 1267 200 ' ' 2 0.411 0.849 0.973 20 2 ' ' 3 0.589 0.151 0.027 19 2 ' ' _platon_squeeze_details ; ;