# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_jmg14 #TrackingRef 'jmg14_boa.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; Tris(2,6-dimethyl-3,5-heptanedionate)mono(5-nitro- 1,10-phenanthroline)erbium(III) ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C39 H52 Er N3 O8' _chemical_formula_sum 'C39 H52 Er N3 O8' _chemical_formula_weight 858.10 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' 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.7978(9) _cell_length_b 17.4765(12) _cell_length_c 26.1660(17) _cell_angle_alpha 83.044(5) _cell_angle_beta 79.390(5) _cell_angle_gamma 88.249(5) _cell_volume 6155.9(7) _cell_formula_units_Z 6 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4118 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 18.1 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.389 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2634 _exptl_absorpt_coefficient_mu 2.096 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 2000)' _exptl_absorpt_correction_T_min 0.729 _exptl_absorpt_correction_T_max 0.999 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX CCD area-detector' _diffrn_measurement_method '\f and \w' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 120371 _diffrn_reflns_av_R_equivalents 0.2284 _diffrn_reflns_av_sigmaI/netI 0.3227 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.49 _diffrn_reflns_theta_max 25.98 _reflns_number_total 23408 _reflns_number_gt 7866 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'APEX2 (Bruker, 2005)' _computing_cell_refinement 'SAINT (Bruker, 2003)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material SHELXL-97 _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^)+(0.0814P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 23408 _refine_ls_number_parameters 1411 _refine_ls_number_restraints 8 _refine_ls_R_factor_all 0.2784 _refine_ls_R_factor_gt 0.0812 _refine_ls_wR_factor_ref 0.2190 _refine_ls_wR_factor_gt 0.1535 _refine_ls_goodness_of_fit_ref 0.938 _refine_ls_restrained_S_all 0.939 _refine_ls_shift/su_max 0.017 _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 0.77957(3) 0.77119(3) 0.066595(18) 0.05263(15) Uani 1 1 d . . . O1A O 0.6954(4) 0.8325(4) 0.0053(2) 0.062(2) Uani 1 1 d . . . O2A O 0.7508(5) 0.8944(4) 0.0888(3) 0.072(2) Uani 1 1 d . . . O3A O 0.9267(5) 0.8211(4) 0.0696(2) 0.081(3) Uani 1 1 d . . . O4A O 0.8729(4) 0.7546(4) -0.0135(2) 0.072(2) Uani 1 1 d . . . O5A O 0.6908(4) 0.6701(3) 0.0534(2) 0.0523(19) Uani 1 1 d . . . O6A O 0.8666(4) 0.6630(4) 0.0909(2) 0.068(2) Uani 1 1 d . . . O7AA O 0.4295(13) 0.8956(11) 0.3240(7) 0.113(7) Uiso 0.447(8) 1 d PD A 1 O8AA O 0.3527(18) 0.8254(14) 0.2895(9) 0.177(10) Uiso 0.447(8) 1 d PD A 1 N3AA N 0.4193(11) 0.8563(10) 0.2911(6) 0.046(5) Uiso 0.447(8) 1 d PD A 1 O7AB O 0.4185(15) 0.8361(13) 0.3308(8) 0.181(9) Uiso 0.553(8) 1 d PD A 2 O8AB O 0.3709(13) 0.9039(10) 0.2699(6) 0.138(7) Uiso 0.553(8) 1 d PD A 2 N3AB N 0.438(2) 0.8899(19) 0.2846(14) 0.248(18) Uiso 0.553(8) 1 d PD A 2 N1A N 0.6088(5) 0.7828(5) 0.1242(3) 0.063(3) Uani 1 1 d . . . N2A N 0.7745(5) 0.7652(4) 0.1635(3) 0.055(3) Uani 1 1 d . . . C1A C 0.5293(7) 0.7888(6) 0.1032(4) 0.064(3) Uani 1 1 d . . . H1A H 0.5331 0.7762 0.0693 0.077 Uiso 1 1 calc R . . C2A C 0.4378(7) 0.8139(6) 0.1304(4) 0.077(4) Uani 1 1 d . . . H2A H 0.3825 0.8187 0.1145 0.092 Uiso 1 1 calc R . . C3A C 0.4325(8) 0.8308(6) 0.1798(4) 0.073(4) Uani 1 1 d . . . H3A H 0.3732 0.8482 0.1980 0.088 Uiso 1 1 calc R . . C4A C 0.5125(8) 0.8228(6) 0.2032(4) 0.070(4) Uani 1 1 d . A . C5A C 0.6031(7) 0.7980(5) 0.1743(4) 0.054(3) Uani 1 1 d . . . C6A C 0.5171(8) 0.8347(7) 0.2568(4) 0.087(4) Uani 1 1 d D . . C7A C 0.5994(9) 0.8254(7) 0.2773(4) 0.108(5) Uani 1 1 d . A . H7A H 0.5980 0.8349 0.3117 0.130 Uiso 1 1 calc R . . C8A C 0.6893(8) 0.8009(6) 0.2469(4) 0.076(4) Uani 1 1 d . . . C9A C 0.6912(7) 0.7875(6) 0.1954(4) 0.060(3) Uani 1 1 d . A . C10A C 0.7752(9) 0.7886(7) 0.2675(4) 0.098(4) Uani 1 1 d . A . H10A H 0.7770 0.7974 0.3017 0.117 Uiso 1 1 calc R . . C11A C 0.8566(8) 0.7634(7) 0.2360(4) 0.090(4) Uani 1 1 d . . . H11A H 0.9140 0.7517 0.2494 0.108 Uiso 1 1 calc R A . C12A C 0.8547(8) 0.7552(6) 0.1852(4) 0.081(4) Uani 1 1 d . A . H12A H 0.9132 0.7418 0.1642 0.097 Uiso 1 1 calc R . . C13A C 0.7457(11) 0.8925(9) -0.1004(5) 0.173(8) Uani 1 1 d . . . H13A H 0.7924 0.9337 -0.1105 0.259 Uiso 1 1 calc R . . H13B H 0.7262 0.8773 -0.1311 0.259 Uiso 1 1 calc R . . H13C H 0.7755 0.8494 -0.0826 0.259 Uiso 1 1 calc R . . C14A C 0.6561(8) 0.9196(7) -0.0643(4) 0.088(4) Uani 1 1 d . . . H14A H 0.6015 0.8859 -0.0660 0.106 Uiso 1 1 calc R . . C15A C 0.6247(12) 0.9999(8) -0.0799(6) 0.199(8) Uani 1 1 d . . . H15A H 0.5749 1.0162 -0.0526 0.298 Uiso 1 1 calc R . . H15B H 0.5986 1.0019 -0.1116 0.298 Uiso 1 1 calc R . . H15C H 0.6805 1.0334 -0.0855 0.298 Uiso 1 1 calc R . . C16A C 0.6780(8) 0.9038(7) -0.0108(5) 0.082(4) Uani 1 1 d . . . C17A C 0.6889(9) 0.9628(7) 0.0194(4) 0.110(5) Uani 1 1 d . . . H17A H 0.6744 1.0125 0.0055 0.132 Uiso 1 1 calc R . . C18A C 0.7194(8) 0.9558(7) 0.0686(5) 0.088(4) Uani 1 1 d . . . C20A C 0.6131(10) 1.0277(10) 0.1358(7) 0.230(9) Uani 1 1 d . . . H20A H 0.6116 0.9865 0.1637 0.345 Uiso 1 1 calc R . . H20B H 0.5611 1.0211 0.1169 0.345 Uiso 1 1 calc R . . H20C H 0.6044 1.0761 0.1500 0.345 Uiso 1 1 calc R . . C19A C 0.7103(10) 1.0270(7) 0.0993(5) 0.113(5) Uani 1 1 d . . . H19A H 0.7168 1.0742 0.0746 0.135 Uiso 1 1 calc R . . C21A C 0.7829(12) 1.0259(9) 0.1315(7) 0.210(9) Uani 1 1 d . . . H21A H 0.7526 1.0129 0.1675 0.314 Uiso 1 1 calc R . . H21B H 0.8124 1.0758 0.1272 0.314 Uiso 1 1 calc R . . H21C H 0.8328 0.9882 0.1216 0.314 Uiso 1 1 calc R . . C22A C 1.0533(11) 0.9480(8) 0.0708(7) 0.220(9) Uani 1 1 d . . . H22A H 1.0968 0.9663 0.0913 0.330 Uiso 1 1 calc R . . H22B H 0.9881 0.9425 0.0914 0.330 Uiso 1 1 calc R . . H22C H 1.0517 0.9841 0.0403 0.330 Uiso 1 1 calc R . . C23A C 1.0874(7) 0.8759(7) 0.0554(5) 0.093(4) Uani 1 1 d . . . H23A H 1.1402 0.8859 0.0249 0.111 Uiso 1 1 calc R . . C24A C 1.1277(10) 0.8235(9) 0.0947(6) 0.168(7) Uani 1 1 d . . . H24A H 1.1847 0.8464 0.1027 0.252 Uiso 1 1 calc R . . H24B H 1.1461 0.7754 0.0812 0.252 Uiso 1 1 calc R . . H24C H 1.0788 0.8145 0.1260 0.252 Uiso 1 1 calc R . . C25A C 1.0043(10) 0.8343(7) 0.0377(5) 0.101(5) Uani 1 1 d . . . C26A C 1.0230(8) 0.8164(7) -0.0144(4) 0.093(5) Uani 1 1 d . . . H26A H 1.0822 0.8326 -0.0357 0.112 Uiso 1 1 calc R . . C27A C 0.9588(9) 0.7762(7) -0.0357(4) 0.091(4) Uani 1 1 d . . . C28A C 1.0406(11) 0.8159(9) -0.1288(5) 0.175(8) Uani 1 1 d . . . H28A H 1.1068 0.8165 -0.1223 0.262 Uiso 1 1 calc R . . H28B H 1.0100 0.8653 -0.1241 0.262 Uiso 1 1 calc R . . H28C H 1.0419 0.8051 -0.1640 0.262 Uiso 1 1 calc R . . C29A C 0.9853(9) 0.7572(7) -0.0927(4) 0.096(5) Uani 1 1 d . . . H29A H 0.9237 0.7495 -0.1049 0.116 Uiso 1 1 calc R . . C30A C 1.0396(10) 0.6803(8) -0.0893(5) 0.139(6) Uani 1 1 d . . . H30A H 1.0520 0.6619 -0.1230 0.208 Uiso 1 1 calc R . . H30B H 1.0001 0.6436 -0.0644 0.208 Uiso 1 1 calc R . . H30C H 1.1012 0.6867 -0.0782 0.208 Uiso 1 1 calc R . . C31A C 1.0480(9) 0.5828(9) 0.0577(6) 0.173(8) Uani 1 1 d . . . H31A H 1.0504 0.6356 0.0640 0.260 Uiso 1 1 calc R . . H31B H 1.0482 0.5806 0.0211 0.260 Uiso 1 1 calc R . . H31C H 1.1045 0.5555 0.0674 0.260 Uiso 1 1 calc R . . C32A C 0.9572(8) 0.5470(7) 0.0890(5) 0.096(5) Uani 1 1 d . . . H32A H 0.9514 0.4956 0.0785 0.116 Uiso 1 1 calc R . . C33A C 0.9680(11) 0.5382(10) 0.1437(6) 0.200(9) Uani 1 1 d . . . H33A H 1.0176 0.4998 0.1491 0.300 Uiso 1 1 calc R . . H33B H 0.9064 0.5224 0.1655 0.300 Uiso 1 1 calc R . . H33C H 0.9872 0.5864 0.1527 0.300 Uiso 1 1 calc R . . C34A C 0.8661(7) 0.5947(6) 0.0788(4) 0.060(3) Uani 1 1 d . . . C35A C 0.7929(7) 0.5607(6) 0.0608(4) 0.073(4) Uani 1 1 d . . . H35A H 0.8027 0.5099 0.0536 0.088 Uiso 1 1 calc R . . C36A C 0.7052(7) 0.5967(6) 0.0523(3) 0.057(3) Uani 1 1 d . . . C38A C 0.6507(10) 0.4766(7) 0.0150(5) 0.140(6) Uani 1 1 d . . . H38A H 0.7061 0.4862 -0.0130 0.209 Uiso 1 1 calc R . . H38B H 0.5957 0.4604 0.0014 0.209 Uiso 1 1 calc R . . H38C H 0.6676 0.4370 0.0407 0.209 Uiso 1 1 calc R . . C37A C 0.6236(7) 0.5497(6) 0.0401(4) 0.072(4) Uani 1 1 d . . . H37A H 0.5882 0.5834 0.0168 0.086 Uiso 1 1 calc R . . C39A C 0.5535(9) 0.5303(7) 0.0910(5) 0.126(5) Uani 1 1 d . . . H39A H 0.5873 0.4998 0.1154 0.189 Uiso 1 1 calc R . . H39B H 0.4991 0.5017 0.0851 0.189 Uiso 1 1 calc R . . H39C H 0.5294 0.5770 0.1050 0.189 Uiso 1 1 calc R . . Er2 Er 0.15458(4) 0.14149(3) 0.593480(19) 0.06066(16) Uani 1 1 d . . . O1B O 0.2379(5) 0.0685(4) 0.6484(3) 0.085(3) Uani 1 1 d . . . O2B O 0.0502(5) 0.1246(4) 0.6734(3) 0.080(3) Uani 1 1 d . . . O3B O 0.2552(5) 0.0763(4) 0.5338(3) 0.078(2) Uani 1 1 d . . . O4B O 0.0743(5) 0.0339(5) 0.5897(3) 0.092(3) Uani 1 1 d . . . O5B O 0.2939(5) 0.2093(4) 0.5842(3) 0.081(3) Uani 1 1 d . . . O6B O 0.1106(4) 0.2641(4) 0.6134(3) 0.072(2) Uani 1 1 d . . . O7B O -0.1864(8) 0.4053(7) 0.4203(5) 0.213(6) Uani 1 1 d . . . O8B O -0.2673(7) 0.3277(9) 0.4714(4) 0.232(7) Uani 1 1 d . . . N1B N -0.0112(5) 0.1797(5) 0.5658(3) 0.067(3) Uani 1 1 d . . . N2B N 0.1575(6) 0.2183(5) 0.5040(3) 0.065(3) Uani 1 1 d . . . N3B N -0.1926(8) 0.3563(9) 0.4531(4) 0.139(6) Uani 1 1 d . . . C1B C 0.2397(7) 0.2346(6) 0.4701(4) 0.077(4) Uani 1 1 d . . . H1B H 0.2978 0.2132 0.4789 0.093 Uiso 1 1 calc R . . C2B C 0.2467(8) 0.2790(6) 0.4242(4) 0.084(4) Uani 1 1 d . . . H2B H 0.3074 0.2848 0.4019 0.101 Uiso 1 1 calc R . . C3B C 0.1678(8) 0.3149(6) 0.4104(4) 0.088(4) Uani 1 1 d . . . H3B H 0.1736 0.3477 0.3792 0.105 Uiso 1 1 calc R . . C4B C 0.0737(7) 0.3029(6) 0.4438(4) 0.073(4) Uani 1 1 d . . . C5B C 0.0735(8) 0.2531(6) 0.4895(4) 0.066(4) Uani 1 1 d . . . C6B C -0.0196(8) 0.3361(7) 0.4357(4) 0.087(4) Uani 1 1 d . . . H6B H -0.0219 0.3731 0.4072 0.104 Uiso 1 1 calc R . . C7B C -0.1035(8) 0.3149(6) 0.4685(4) 0.080(4) Uani 1 1 d . . . C8B C -0.1076(7) 0.2612(6) 0.5132(4) 0.070(4) Uani 1 1 d . . . C9B C -0.0158(7) 0.2301(6) 0.5238(4) 0.057(3) Uani 1 1 d . . . C10B C -0.1940(7) 0.2367(7) 0.5475(4) 0.085(4) Uani 1 1 d . . . H10B H -0.2554 0.2557 0.5420 0.102 Uiso 1 1 calc R . . C11B C -0.1849(8) 0.1834(7) 0.5897(4) 0.093(5) Uani 1 1 d . . . H11B H -0.2410 0.1661 0.6134 0.111 Uiso 1 1 calc R . . C12B C -0.0942(7) 0.1559(6) 0.5971(4) 0.079(4) Uani 1 1 d . . . H12B H -0.0905 0.1187 0.6253 0.095 Uiso 1 1 calc R . . C13B C 0.3843(11) -0.0278(11) 0.6705(8) 0.267(13) Uani 1 1 d . . . H13D H 0.4342 -0.0510 0.6886 0.400 Uiso 1 1 calc R . . H13E H 0.3983 0.0259 0.6602 0.400 Uiso 1 1 calc R . . H13F H 0.3834 -0.0529 0.6399 0.400 Uiso 1 1 calc R . . C14B C 0.2934(12) -0.0355(9) 0.7032(6) 0.157(7) Uani 1 1 d . . . H14B H 0.3080 -0.0201 0.7357 0.189 Uiso 1 1 calc R . . C15B C 0.2583(14) -0.1088(10) 0.7194(9) 0.254(13) Uani 1 1 d . . . H15D H 0.2430 -0.1311 0.6900 0.380 Uiso 1 1 calc R . . H15E H 0.1998 -0.1069 0.7455 0.380 Uiso 1 1 calc R . . H15F H 0.3075 -0.1398 0.7339 0.380 Uiso 1 1 calc R . . C16B C 0.2146(10) 0.0228(7) 0.6911(4) 0.096(5) Uani 1 1 d . . . C17B C 0.1199(8) 0.0280(7) 0.7221(4) 0.098(5) Uani 1 1 d . . . H17B H 0.1080 -0.0043 0.7535 0.118 Uiso 1 1 calc R . . C18B C 0.0425(7) 0.0760(6) 0.7109(5) 0.078(4) Uani 1 1 d . . . C20B C -0.0978(11) 0.0071(8) 0.7568(8) 0.239(10) Uani 1 1 d . . . H20G H -0.1445 -0.0025 0.7889 0.358 Uiso 1 1 calc R . . H20H H -0.0508 -0.0345 0.7541 0.358 Uiso 1 1 calc R . . H20I H -0.1318 0.0110 0.7277 0.358 Uiso 1 1 calc R . . C19B C -0.0485(9) 0.0766(8) 0.7563(5) 0.109(5) Uani 1 1 d . . . H19G H -0.0232 0.0738 0.7891 0.130 Uiso 1 1 calc R . . C21B C -0.1083(10) 0.1458(8) 0.7527(5) 0.141(6) Uani 1 1 d . . . H21D H -0.1100 0.1629 0.7166 0.211 Uiso 1 1 calc R . . H21E H -0.0806 0.1854 0.7679 0.211 Uiso 1 1 calc R . . H21F H -0.1741 0.1350 0.7713 0.211 Uiso 1 1 calc R . . C22B C 0.0387(11) 0.4232(9) 0.5701(6) 0.178(8) Uani 1 1 d . . . H22G H -0.0181 0.3917 0.5723 0.267 Uiso 1 1 calc R . . H22H H 0.0844 0.4167 0.5384 0.267 Uiso 1 1 calc R . . H22I H 0.0186 0.4763 0.5698 0.267 Uiso 1 1 calc R . . C23B C 0.0874(10) 0.3996(7) 0.6164(5) 0.112(5) Uani 1 1 d . . . H23B H 0.1294 0.4422 0.6199 0.134 Uiso 1 1 calc R . . C24B C 0.0146(15) 0.3850(10) 0.6659(7) 0.287(12) Uani 1 1 d . . . H24G H -0.0411 0.4189 0.6644 0.431 Uiso 1 1 calc R . . H24H H 0.0448 0.3943 0.6948 0.431 Uiso 1 1 calc R . . H24I H -0.0068 0.3325 0.6705 0.431 Uiso 1 1 calc R . . C25B C 0.1558(8) 0.3275(7) 0.6058(4) 0.077(4) Uani 1 1 d . . . C26B C 0.2542(7) 0.3407(7) 0.5893(5) 0.092(4) Uani 1 1 d . . . H26B H 0.2783 0.3906 0.5847 0.110 Uiso 1 1 calc R . . C27B C 0.3205(6) 0.2773(8) 0.5790(4) 0.079(4) Uani 1 1 d D . . C29B C 0.4983(10) 0.2462(10) 0.5787(10) 0.351(16) Uani 1 1 d DU . . H29B H 0.4660 0.1995 0.5955 0.526 Uiso 1 1 calc R . . H29C H 0.5297 0.2685 0.6032 0.526 Uiso 1 1 calc R . . H29D H 0.5470 0.2349 0.5493 0.526 Uiso 1 1 calc R . . C28B C 0.4273(7) 0.2992(8) 0.5612(7) 0.165(7) Uani 1 1 d DU . . H28D H 0.4315 0.2764 0.5284 0.198 Uiso 1 1 calc R . . C30B C 0.4565(11) 0.3697(12) 0.5352(7) 0.231(11) Uani 1 1 d . . . H30D H 0.4983 0.3934 0.5542 0.347 Uiso 1 1 calc R . . H30E H 0.3996 0.4018 0.5324 0.347 Uiso 1 1 calc R . . H30F H 0.4921 0.3634 0.5008 0.347 Uiso 1 1 calc R . . C31B C 0.3871(12) -0.0872(10) 0.4870(8) 0.236(11) Uani 1 1 d . . . H31D H 0.3496 -0.1158 0.4684 0.354 Uiso 1 1 calc R . . H31E H 0.3772 -0.1087 0.5231 0.354 Uiso 1 1 calc R . . H31F H 0.4558 -0.0901 0.4719 0.354 Uiso 1 1 calc R . . C32B C 0.3552(12) -0.0082(8) 0.4834(6) 0.149(6) Uani 1 1 d U . . H32B H 0.4056 0.0151 0.4985 0.179 Uiso 1 1 calc R . . C33B C 0.3640(13) 0.0341(13) 0.4375(6) 0.298(11) Uani 1 1 d U . . H33D H 0.4292 0.0278 0.4179 0.448 Uiso 1 1 calc R . . H33E H 0.3527 0.0874 0.4426 0.448 Uiso 1 1 calc R . . H33F H 0.3165 0.0179 0.4185 0.448 Uiso 1 1 calc R . . C34B C 0.2614(10) 0.0110(7) 0.5216(5) 0.096(5) Uani 1 1 d . . . C35B C 0.1885(10) -0.0435(7) 0.5388(5) 0.118(6) Uani 1 1 d . . . H35B H 0.1998 -0.0924 0.5282 0.142 Uiso 1 1 calc R . . C36B C 0.1016(9) -0.0302(8) 0.5702(5) 0.097(5) Uani 1 1 d . . . C38B C 0.0212(14) -0.1322(10) 0.6359(6) 0.247(10) Uani 1 1 d . . . H38G H 0.0111 -0.0926 0.6588 0.370 Uiso 1 1 calc R . . H38H H 0.0815 -0.1594 0.6395 0.370 Uiso 1 1 calc R . . H38I H -0.0329 -0.1675 0.6450 0.370 Uiso 1 1 calc R . . C37B C 0.0269(10) -0.0984(7) 0.5835(5) 0.113(5) Uani 1 1 d . . . H37B H 0.0502 -0.1377 0.5603 0.135 Uiso 1 1 calc R . . C39B C -0.0697(10) -0.0694(8) 0.5726(6) 0.162(7) Uani 1 1 d . . . H39D H -0.1135 -0.1119 0.5754 0.243 Uiso 1 1 calc R . . H39E H -0.0614 -0.0425 0.5379 0.243 Uiso 1 1 calc R . . H39F H -0.0970 -0.0348 0.5975 0.243 Uiso 1 1 calc R . . Er3 Er 0.37500(3) 0.39958(3) 0.257431(18) 0.05304(15) Uani 1 1 d . . . O1C O 0.4751(5) 0.3459(4) 0.3135(2) 0.069(2) Uani 1 1 d . . . O2C O 0.3252(5) 0.4533(4) 0.3327(2) 0.072(2) Uani 1 1 d . . . O3C O 0.5016(5) 0.4832(4) 0.2453(3) 0.076(2) Uani 1 1 d . . . O4C O 0.3176(5) 0.5127(4) 0.2203(2) 0.066(2) Uani 1 1 d . . . O5C O 0.2092(4) 0.3753(4) 0.2748(2) 0.063(2) Uani 1 1 d . . . O6C O 0.3553(4) 0.2700(4) 0.2598(2) 0.067(2) Uani 1 1 d . . . O7C O 0.5864(7) 0.1914(7) -0.0010(4) 0.172(4) Uani 1 1 d . . . O8C O 0.6948(7) 0.2428(8) 0.0217(4) 0.195(5) Uani 1 1 d . . . N1C N 0.5161(5) 0.3498(5) 0.1900(3) 0.060(3) Uani 1 1 d . . . N2C N 0.3366(5) 0.3800(4) 0.1671(3) 0.055(3) Uani 1 1 d . . . N3C N 0.6106(7) 0.2313(7) 0.0279(4) 0.108(4) Uani 1 1 d . . . C1C C 0.2487(7) 0.3974(6) 0.1545(4) 0.067(4) Uani 1 1 d . . . H1C H 0.2051 0.4270 0.1757 0.081 Uiso 1 1 calc R . . C2C C 0.2193(7) 0.3739(6) 0.1117(4) 0.069(4) Uani 1 1 d . . . H2C H 0.1564 0.3860 0.1050 0.083 Uiso 1 1 calc R . . C3C C 0.2826(7) 0.3328(6) 0.0790(4) 0.066(3) Uani 1 1 d . . . H3C H 0.2635 0.3168 0.0497 0.079 Uiso 1 1 calc R . . C4C C 0.3765(7) 0.3146(5) 0.0900(4) 0.055(3) Uani 1 1 d . . . C5C C 0.4005(7) 0.3418(5) 0.1342(3) 0.053(3) Uani 1 1 d . . . C6C C 0.4476(7) 0.2775(6) 0.0553(4) 0.073(4) Uani 1 1 d . . . H6C H 0.4309 0.2613 0.0255 0.088 Uiso 1 1 calc R . . C7C C 0.5384(8) 0.2655(6) 0.0648(4) 0.071(4) Uani 1 1 d . . . C8C C 0.5679(7) 0.2887(6) 0.1113(4) 0.067(4) Uani 1 1 d . . . C9C C 0.4971(7) 0.3256(5) 0.1455(4) 0.053(3) Uani 1 1 d . . . C10C C 0.6600(8) 0.2768(7) 0.1248(4) 0.094(4) Uani 1 1 d . . . H10C H 0.7095 0.2529 0.1029 0.113 Uiso 1 1 calc R . . C11C C 0.6788(8) 0.2997(7) 0.1699(5) 0.100(5) Uani 1 1 d . . . H11C H 0.7399 0.2899 0.1797 0.120 Uiso 1 1 calc R . . C12C C 0.6046(7) 0.3380(7) 0.2011(4) 0.083(4) Uani 1 1 d . . . H12C H 0.6184 0.3559 0.2310 0.100 Uiso 1 1 calc R . . C13C C 0.0165(8) 0.4205(7) 0.2840(6) 0.136(7) Uani 1 1 d . . . H13J H 0.0189 0.4465 0.2493 0.204 Uiso 1 1 calc R . . H13K H 0.0635 0.4430 0.3005 0.204 Uiso 1 1 calc R . . H13L H -0.0485 0.4256 0.3041 0.204 Uiso 1 1 calc R . . C14C C 0.0403(7) 0.3383(7) 0.2810(5) 0.084(4) Uani 1 1 d . . . H14J H 0.0136 0.3120 0.3158 0.100 Uiso 1 1 calc R . . C15C C -0.0101(9) 0.3043(8) 0.2445(6) 0.150(6) Uani 1 1 d . . . H15J H -0.0748 0.3266 0.2457 0.225 Uiso 1 1 calc R . . H15K H -0.0155 0.2496 0.2542 0.225 Uiso 1 1 calc R . . H15L H 0.0271 0.3144 0.2096 0.225 Uiso 1 1 calc R . . C16C C 0.1520(7) 0.3211(6) 0.2721(4) 0.063(3) Uani 1 1 d . . . C17C C 0.1894(7) 0.2474(6) 0.2615(4) 0.074(4) Uani 1 1 d . . . H17J H 0.1456 0.2115 0.2554 0.089 Uiso 1 1 calc R . . C18C C 0.2889(7) 0.2248(6) 0.2594(3) 0.065(3) Uani 1 1 d . . . C20C C 0.3280(12) 0.1027(8) 0.3072(5) 0.167(8) Uani 1 1 d . . . H20J H 0.3836 0.1253 0.3168 0.250 Uiso 1 1 calc R . . H20K H 0.3401 0.0486 0.3055 0.250 Uiso 1 1 calc R . . H20L H 0.2701 0.1097 0.3329 0.250 Uiso 1 1 calc R . . C19C C 0.3125(9) 0.1409(6) 0.2544(5) 0.097(5) Uani 1 1 d . . . H19C H 0.2582 0.1163 0.2433 0.116 Uiso 1 1 calc R . . C21C C 0.4095(10) 0.1313(8) 0.2156(5) 0.149(7) Uani 1 1 d . . . H21J H 0.4114 0.1685 0.1852 0.224 Uiso 1 1 calc R . . H21K H 0.4130 0.0803 0.2052 0.224 Uiso 1 1 calc R . . H21L H 0.4645 0.1390 0.2321 0.224 Uiso 1 1 calc R . . C22C C 0.6156(9) 0.5868(9) 0.2971(5) 0.171(7) Uani 1 1 d . . . H22J H 0.6442 0.5380 0.3076 0.257 Uiso 1 1 calc R . . H22K H 0.5509 0.5914 0.3177 0.257 Uiso 1 1 calc R . . H22L H 0.6564 0.6276 0.3023 0.257 Uiso 1 1 calc R . . C23C C 0.6084(8) 0.5919(7) 0.2414(4) 0.100(4) Uani 1 1 d . . . H23J H 0.6064 0.6465 0.2277 0.120 Uiso 1 1 calc R . . C24C C 0.6933(9) 0.5571(10) 0.2116(6) 0.196(8) Uani 1 1 d . . . H24J H 0.7523 0.5760 0.2201 0.294 Uiso 1 1 calc R . . H24K H 0.6935 0.5701 0.1749 0.294 Uiso 1 1 calc R . . H24L H 0.6907 0.5021 0.2201 0.294 Uiso 1 1 calc R . . C25C C 0.5123(8) 0.5548(7) 0.2352(4) 0.077(4) Uani 1 1 d . . . C26C C 0.4395(8) 0.6033(6) 0.2219(4) 0.088(4) Uani 1 1 d . . . H26J H 0.4522 0.6558 0.2184 0.105 Uiso 1 1 calc R . . C27C C 0.3469(8) 0.5822(7) 0.2128(4) 0.080(4) Uani 1 1 d . . . C28C C 0.2793(8) 0.6403(7) 0.1890(5) 0.105(5) Uani 1 1 d . . . H28E H 0.3016 0.6926 0.1905 0.126 Uiso 1 1 calc R . . C29C C 0.2789(10) 0.6281(9) 0.1312(5) 0.174(7) Uani 1 1 d . . . H29J H 0.3296 0.6588 0.1085 0.261 Uiso 1 1 calc R . . H29K H 0.2159 0.6433 0.1225 0.261 Uiso 1 1 calc R . . H29L H 0.2909 0.5747 0.1268 0.261 Uiso 1 1 calc R . . C30C C 0.1747(9) 0.6300(9) 0.2195(6) 0.169(8) Uani 1 1 d . . . H30J H 0.1495 0.5816 0.2140 0.254 Uiso 1 1 calc R . . H30K H 0.1337 0.6713 0.2076 0.254 Uiso 1 1 calc R . . H30L H 0.1747 0.6306 0.2561 0.254 Uiso 1 1 calc R . . C31C C 0.5526(10) 0.2415(8) 0.3908(6) 0.167(7) Uani 1 1 d . . . H31J H 0.5122 0.2254 0.3679 0.250 Uiso 1 1 calc R . . H31K H 0.5161 0.2368 0.4260 0.250 Uiso 1 1 calc R . . H31L H 0.6107 0.2097 0.3893 0.250 Uiso 1 1 calc R . . C32C C 0.5814(9) 0.3233(8) 0.3739(5) 0.103(5) Uani 1 1 d . . . H32C H 0.5917 0.3452 0.4053 0.124 Uiso 1 1 calc R . . C33J C 0.6766(9) 0.3280(10) 0.3372(6) 0.169(8) Uani 1 1 d . . . H33J H 0.7270 0.3030 0.3543 0.253 Uiso 1 1 calc R . . H33K H 0.6934 0.3811 0.3263 0.253 Uiso 1 1 calc R . . H33L H 0.6713 0.3029 0.3072 0.253 Uiso 1 1 calc R . . C34C C 0.4988(8) 0.3704(6) 0.3530(4) 0.070(4) Uani 1 1 d . . . C35C C 0.4485(8) 0.4280(7) 0.3797(3) 0.088(4) Uani 1 1 d . . . H35J H 0.4742 0.4423 0.4076 0.106 Uiso 1 1 calc R . . C36C C 0.3665(8) 0.4650(7) 0.3692(4) 0.081(4) Uani 1 1 d . . . C38C C 0.3054(14) 0.6021(8) 0.3664(6) 0.203(10) Uani 1 1 d . . . H38J H 0.2517 0.5938 0.3491 0.304 Uiso 1 1 calc R . . H38K H 0.3634 0.6153 0.3407 0.304 Uiso 1 1 calc R . . H38L H 0.2888 0.6434 0.3876 0.304 Uiso 1 1 calc R . . C37C C 0.3248(10) 0.5298(7) 0.4004(5) 0.109(5) Uani 1 1 d . . . H37J H 0.3740 0.5420 0.4208 0.131 Uiso 1 1 calc R . . C39C C 0.2363(13) 0.5031(10) 0.4375(6) 0.214(10) Uani 1 1 d . . . H39J H 0.1791 0.5161 0.4221 0.320 Uiso 1 1 calc R . . H39K H 0.2317 0.5274 0.4688 0.320 Uiso 1 1 calc R . . H39L H 0.2401 0.4482 0.4458 0.320 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 0.0488(3) 0.0539(3) 0.0552(3) -0.0093(2) -0.0079(2) 0.0003(2) O1A 0.062(4) 0.061(5) 0.065(4) -0.014(4) -0.014(4) 0.012(4) O2A 0.092(5) 0.041(4) 0.087(5) -0.012(4) -0.030(4) 0.016(4) O3A 0.080(5) 0.106(6) 0.051(4) -0.011(4) 0.015(4) -0.029(4) O4A 0.060(4) 0.093(5) 0.063(4) -0.019(4) 0.001(4) -0.032(4) O5A 0.041(3) 0.041(4) 0.075(4) 0.002(3) -0.020(3) 0.015(3) O6A 0.068(4) 0.063(5) 0.081(5) -0.018(4) -0.029(4) 0.005(4) N1A 0.055(5) 0.075(6) 0.058(5) -0.006(5) -0.009(4) 0.003(5) N2A 0.051(5) 0.042(5) 0.069(5) 0.004(4) -0.005(4) -0.007(4) C1A 0.056(6) 0.068(8) 0.067(7) -0.003(6) -0.012(6) 0.008(6) C2A 0.041(6) 0.067(8) 0.119(9) -0.005(7) -0.007(7) -0.001(6) C3A 0.064(7) 0.057(7) 0.090(8) -0.023(6) 0.014(7) 0.017(6) C4A 0.064(7) 0.069(8) 0.069(7) -0.011(6) 0.010(6) -0.005(6) C5A 0.063(6) 0.034(6) 0.057(6) 0.003(5) 0.006(6) -0.006(5) C6A 0.072(8) 0.092(9) 0.096(8) -0.046(7) 0.014(7) -0.008(7) C7A 0.120(10) 0.136(11) 0.065(8) -0.029(8) 0.009(8) -0.042(10) C8A 0.090(8) 0.079(8) 0.054(7) -0.018(6) 0.009(6) -0.020(7) C9A 0.065(6) 0.065(7) 0.052(6) -0.012(5) -0.005(5) -0.031(6) C10A 0.159(11) 0.109(10) 0.032(6) -0.004(6) -0.032(7) -0.049(9) C11A 0.083(8) 0.131(11) 0.062(7) -0.013(7) -0.024(6) -0.020(8) C12A 0.093(8) 0.088(9) 0.065(7) -0.008(7) -0.021(7) 0.000(8) C13A 0.201(16) 0.211(17) 0.105(11) -0.056(11) 0.008(11) -0.045(14) C14A 0.115(9) 0.078(9) 0.089(8) -0.007(7) -0.065(7) -0.001(8) C15A 0.284(18) 0.120(14) 0.219(15) 0.045(12) -0.159(14) 0.014(14) C16A 0.075(8) 0.068(8) 0.108(9) -0.016(7) -0.018(7) -0.012(7) C17A 0.164(11) 0.084(10) 0.100(9) -0.011(8) -0.073(8) 0.014(9) C18A 0.082(8) 0.078(9) 0.093(9) -0.021(8) 0.023(7) -0.026(7) C20A 0.103(12) 0.248(18) 0.34(2) -0.193(15) 0.070(13) -0.025(13) C19A 0.171(13) 0.067(9) 0.106(10) -0.030(8) -0.027(9) -0.019(9) C21A 0.179(16) 0.162(15) 0.32(2) -0.145(14) -0.060(16) 0.016(14) C22A 0.151(13) 0.113(13) 0.45(3) -0.120(15) -0.129(15) 0.021(11) C23A 0.050(7) 0.104(10) 0.135(10) -0.035(8) -0.031(7) 0.004(7) C24A 0.151(12) 0.187(17) 0.187(14) -0.004(13) -0.095(11) -0.034(12) C25A 0.137(10) 0.094(10) 0.084(8) -0.016(7) -0.045(8) -0.022(9) C26A 0.064(7) 0.123(11) 0.090(9) -0.020(8) 0.001(7) -0.013(8) C27A 0.094(9) 0.090(9) 0.080(8) -0.016(7) 0.018(8) -0.013(8) C28A 0.203(16) 0.192(16) 0.112(11) -0.021(11) 0.032(12) -0.084(13) C29A 0.088(9) 0.090(9) 0.098(9) -0.030(8) 0.031(8) -0.010(8) C30A 0.156(13) 0.139(13) 0.133(11) -0.055(10) -0.038(10) 0.034(11) C31A 0.079(9) 0.252(19) 0.168(14) 0.023(14) -0.014(10) 0.088(11) C32A 0.073(8) 0.074(9) 0.150(11) -0.043(8) -0.025(8) 0.024(7) C33A 0.166(14) 0.26(2) 0.155(14) 0.035(14) -0.039(12) 0.119(14) C34A 0.062(6) 0.049(7) 0.075(7) -0.010(6) -0.030(6) 0.020(6) C35A 0.072(7) 0.035(6) 0.121(9) -0.015(6) -0.033(7) -0.001(6) C36A 0.052(6) 0.067(8) 0.053(6) 0.003(6) -0.022(5) 0.011(6) C38A 0.146(12) 0.112(11) 0.176(13) -0.071(10) -0.032(11) -0.019(10) C37A 0.070(7) 0.079(8) 0.068(7) 0.014(6) -0.029(6) -0.018(6) C39A 0.130(10) 0.139(12) 0.108(10) -0.006(9) -0.013(9) -0.069(9) Er2 0.0579(3) 0.0599(3) 0.0622(3) -0.0096(3) -0.0037(3) -0.0036(3) O1B 0.078(5) 0.096(6) 0.076(5) 0.002(4) -0.016(4) 0.015(5) O2B 0.088(5) 0.071(5) 0.069(5) 0.009(4) 0.002(4) 0.004(4) O3B 0.081(5) 0.072(5) 0.073(5) -0.019(4) 0.008(4) 0.004(4) O4B 0.071(5) 0.119(7) 0.076(5) -0.007(5) 0.008(4) 0.035(5) O5B 0.085(5) 0.070(5) 0.086(5) -0.009(4) -0.013(4) 0.004(4) O6B 0.052(4) 0.064(5) 0.096(5) -0.027(4) 0.011(4) -0.005(4) O7B 0.160(9) 0.195(12) 0.284(14) 0.052(11) -0.091(10) 0.001(9) O8B 0.086(7) 0.381(17) 0.195(10) 0.114(11) -0.044(7) 0.047(9) N1B 0.053(5) 0.084(6) 0.062(5) -0.020(5) 0.010(4) -0.032(5) N2B 0.061(5) 0.067(6) 0.061(5) -0.011(5) 0.010(5) -0.021(5) N3B 0.074(8) 0.239(16) 0.102(9) 0.010(9) -0.032(7) -0.012(10) C1B 0.055(7) 0.101(9) 0.064(7) 0.019(7) 0.001(6) -0.001(7) C2B 0.065(7) 0.100(10) 0.079(8) 0.008(7) -0.007(7) 0.006(7) C3B 0.109(9) 0.080(9) 0.069(8) 0.006(7) -0.006(7) -0.030(8) C4B 0.063(7) 0.091(9) 0.067(7) -0.015(6) -0.016(6) -0.004(7) C5B 0.070(7) 0.071(8) 0.055(6) -0.016(6) -0.001(6) -0.005(6) C6B 0.098(8) 0.089(9) 0.080(8) 0.002(7) -0.039(7) -0.003(8) C7B 0.085(8) 0.075(9) 0.088(8) -0.006(7) -0.037(7) -0.004(7) C8B 0.054(6) 0.084(8) 0.074(7) -0.027(6) -0.005(6) 0.000(6) C9B 0.068(7) 0.058(7) 0.047(6) -0.018(5) -0.009(6) 0.003(6) C10B 0.049(6) 0.119(10) 0.098(8) -0.051(7) -0.016(6) -0.011(7) C11B 0.059(7) 0.112(10) 0.099(9) -0.017(8) 0.014(7) -0.015(7) C12B 0.055(7) 0.082(9) 0.093(8) 0.008(7) -0.003(7) -0.003(7) C13B 0.135(14) 0.22(2) 0.37(3) 0.09(2) 0.046(18) 0.107(14) C14B 0.165(14) 0.151(14) 0.133(12) 0.047(11) -0.023(12) 0.067(13) C15B 0.22(2) 0.144(17) 0.35(3) 0.038(19) 0.02(2) 0.083(16) C16B 0.129(11) 0.082(9) 0.075(8) -0.002(7) -0.019(8) 0.032(9) C17B 0.089(9) 0.114(11) 0.071(8) 0.003(8) 0.028(7) 0.002(8) C18B 0.055(6) 0.045(7) 0.142(10) -0.033(7) -0.018(7) -0.024(6) C20B 0.165(14) 0.115(13) 0.39(3) -0.085(15) 0.127(16) -0.076(11) C19B 0.096(10) 0.110(11) 0.101(9) -0.017(9) 0.033(8) 0.014(9) C21B 0.121(12) 0.164(14) 0.123(11) -0.049(11) 0.030(10) 0.033(11) C22B 0.194(15) 0.143(14) 0.197(16) -0.034(12) -0.040(14) 0.098(12) C23B 0.138(12) 0.064(9) 0.129(11) -0.023(8) -0.005(10) 0.012(9) C24B 0.38(2) 0.163(16) 0.223(19) 0.023(15) 0.151(19) 0.158(17) C25B 0.093(8) 0.070(8) 0.082(7) -0.021(7) -0.040(6) -0.008(7) C26B 0.050(6) 0.084(9) 0.144(11) -0.017(8) -0.019(7) -0.025(7) C27B 0.026(5) 0.133(11) 0.075(7) 0.007(8) -0.011(5) -0.017(7) C29B 0.082(10) 0.29(2) 0.59(4) 0.17(2) 0.026(16) 0.004(12) C28B 0.058(7) 0.155(12) 0.267(19) 0.038(12) -0.022(10) -0.079(7) C30B 0.093(12) 0.33(3) 0.25(2) 0.04(2) -0.011(14) -0.056(15) C31B 0.166(17) 0.163(17) 0.35(3) -0.067(18) 0.046(18) 0.046(15) C32B 0.163(14) 0.087(11) 0.171(10) -0.017(8) 0.036(12) 0.028(11) C33B 0.203(15) 0.42(3) 0.169(12) 0.082(13) 0.116(13) 0.200(18) C34B 0.110(10) 0.077(9) 0.101(9) -0.038(8) -0.005(8) 0.023(9) C35B 0.157(13) 0.056(8) 0.135(11) -0.036(8) 0.011(10) -0.020(9) C36B 0.087(9) 0.119(12) 0.075(8) 0.025(8) -0.013(7) 0.010(9) C38B 0.32(2) 0.227(18) 0.181(16) 0.118(14) -0.074(16) -0.139(17) C37B 0.145(11) 0.069(9) 0.122(11) -0.026(8) 0.002(10) -0.048(8) C39B 0.133(13) 0.129(14) 0.221(18) -0.025(12) -0.014(13) -0.048(11) Er3 0.0529(3) 0.0507(3) 0.0557(3) -0.0084(2) -0.0086(2) -0.0039(2) O1C 0.081(5) 0.067(5) 0.062(4) -0.017(4) -0.016(4) 0.004(4) O2C 0.067(4) 0.089(5) 0.066(4) -0.028(4) -0.010(4) -0.005(4) O3C 0.083(5) 0.055(5) 0.088(5) -0.009(4) -0.014(4) 0.012(4) O4C 0.074(5) 0.045(4) 0.079(5) -0.009(4) -0.012(4) 0.006(4) O5C 0.057(4) 0.066(5) 0.066(4) -0.014(4) -0.007(4) -0.003(4) O6C 0.054(4) 0.061(5) 0.094(5) -0.015(4) -0.026(4) -0.008(4) O7C 0.131(8) 0.276(11) 0.139(7) -0.140(7) -0.041(6) 0.073(8) O8C 0.109(7) 0.320(13) 0.168(8) -0.140(9) 0.004(7) 0.054(9) N1C 0.032(4) 0.073(6) 0.083(6) -0.017(5) -0.020(4) -0.011(4) N2C 0.052(5) 0.054(5) 0.059(5) -0.013(4) -0.006(4) 0.008(4) N3C 0.071(7) 0.167(10) 0.092(7) -0.068(7) 0.000(6) 0.037(8) C1C 0.064(7) 0.053(7) 0.075(7) 0.010(6) -0.002(6) 0.008(6) C2C 0.064(7) 0.076(8) 0.073(7) 0.000(6) -0.030(6) 0.005(6) C3C 0.058(6) 0.087(8) 0.061(6) -0.021(6) -0.020(5) -0.015(6) C4C 0.048(6) 0.030(6) 0.094(7) -0.012(5) -0.023(6) -0.015(5) C5C 0.054(6) 0.060(7) 0.044(6) -0.013(5) 0.000(5) -0.013(6) C6C 0.066(7) 0.092(9) 0.057(7) -0.016(6) 0.001(6) 0.022(7) C7C 0.087(8) 0.049(7) 0.079(8) -0.024(6) -0.012(7) 0.022(7) C8C 0.048(6) 0.057(7) 0.095(8) -0.017(6) -0.010(6) 0.009(6) C9C 0.059(6) 0.039(6) 0.067(6) -0.007(5) -0.030(5) 0.003(5) C10C 0.077(8) 0.128(10) 0.083(8) -0.057(7) -0.006(7) 0.030(8) C11C 0.065(8) 0.125(11) 0.115(10) -0.047(9) -0.017(7) 0.039(8) C12C 0.055(7) 0.118(10) 0.082(8) -0.028(7) -0.019(6) 0.011(7) C13C 0.072(9) 0.087(10) 0.231(16) 0.007(11) -0.001(10) 0.033(8) C14C 0.048(6) 0.092(9) 0.107(9) 0.005(8) -0.012(6) -0.015(7) C15C 0.091(10) 0.167(14) 0.215(15) -0.082(12) -0.050(10) -0.004(10) C16C 0.051(6) 0.068(8) 0.070(7) -0.003(6) -0.013(6) -0.014(6) C17C 0.064(6) 0.082(8) 0.076(7) 0.006(6) -0.012(6) -0.043(6) C18C 0.063(6) 0.089(8) 0.052(6) -0.006(6) -0.028(5) -0.047(6) C20C 0.26(2) 0.088(12) 0.126(12) 0.010(10) 0.008(13) 0.020(13) C19C 0.098(9) 0.042(7) 0.152(11) -0.028(7) -0.011(9) -0.026(7) C21C 0.162(14) 0.111(12) 0.155(13) -0.031(11) 0.033(12) 0.008(11) C22C 0.108(9) 0.267(16) 0.158(12) -0.089(11) -0.017(9) -0.105(10) C23C 0.125(9) 0.087(9) 0.092(9) 0.021(7) -0.041(8) -0.060(8) C24C 0.108(10) 0.33(2) 0.147(13) -0.107(13) 0.044(10) -0.116(12) C25C 0.078(8) 0.077(9) 0.081(8) -0.008(7) -0.025(7) 0.004(7) C26C 0.084(8) 0.053(8) 0.129(10) 0.005(7) -0.032(8) -0.031(6) C27C 0.083(8) 0.076(9) 0.079(8) -0.005(7) -0.019(7) 0.007(7) C28C 0.069(8) 0.068(9) 0.172(12) 0.034(9) -0.036(8) -0.013(7) C29C 0.173(13) 0.217(18) 0.143(12) -0.001(12) -0.087(11) 0.093(13) C30C 0.089(10) 0.147(14) 0.240(18) 0.040(13) 0.007(12) 0.034(11) C31C 0.132(12) 0.152(14) 0.202(15) 0.084(12) -0.065(11) 0.020(11) C32C 0.092(9) 0.144(12) 0.075(8) -0.020(8) -0.015(7) 0.012(9) C33J 0.076(9) 0.26(2) 0.175(14) -0.011(14) -0.062(10) 0.027(12) C34C 0.080(8) 0.074(8) 0.059(7) -0.012(6) -0.019(6) -0.001(7) C35C 0.099(8) 0.147(11) 0.032(5) -0.031(6) -0.027(6) -0.038(8) C36C 0.087(8) 0.082(9) 0.088(8) -0.011(7) -0.049(7) 0.006(7) C38C 0.30(2) 0.091(12) 0.191(16) -0.056(11) 0.033(17) 0.050(14) C37C 0.146(12) 0.091(9) 0.102(9) -0.067(8) -0.015(9) 0.013(9) C39C 0.230(19) 0.183(18) 0.191(16) -0.072(14) 0.092(15) -0.001(16) _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 O3A 2.252(7) . ? Er1 O5A 2.275(6) . ? Er1 O4A 2.294(6) . ? Er1 O1A 2.294(6) . ? Er1 O6A 2.295(6) . ? Er1 O2A 2.302(6) . ? Er1 N2A 2.514(7) . ? Er1 N1A 2.569(7) . ? O1A C16A 1.295(12) . ? O2A C18A 1.241(13) . ? O3A C25A 1.240(13) . ? O4A C27A 1.267(12) . ? O5A C36A 1.296(11) . ? O6A C34A 1.272(11) . ? O7AA N3AA 1.19(2) . ? O8AA N3AA 1.09(3) . ? N3AA C6A 1.541(17) . ? O7AB N3AB 1.43(4) . ? O8AB N3AB 1.07(4) . ? N3AB C6A 1.57(3) . ? N1A C1A 1.310(12) . ? N1A C5A 1.358(11) . ? N2A C12A 1.331(12) . ? N2A C9A 1.366(11) . ? C1A C2A 1.416(13) . ? C1A H1A 0.9300 . ? C2A C3A 1.349(14) . ? C2A H2A 0.9300 . ? C3A C4A 1.353(14) . ? C3A H3A 0.9300 . ? C4A C5A 1.422(13) . ? C4A C6A 1.457(15) . ? C5A C9A 1.423(13) . ? C6A C7A 1.341(16) . ? C7A C8A 1.428(15) . ? C7A H7A 0.9300 . ? C8A C10A 1.390(15) . ? C8A C9A 1.392(13) . ? C10A C11A 1.361(15) . ? C10A H10A 0.9300 . ? C11A C12A 1.361(14) . ? C11A H11A 0.9300 . ? C12A H12A 0.9300 . ? C13A C14A 1.512(17) . ? C13A H13A 0.9600 . ? C13A H13B 0.9600 . ? C13A H13C 0.9600 . ? C14A C16A 1.480(15) . ? C14A C15A 1.487(17) . ? C14A H14A 0.9800 . ? C15A H15A 0.9600 . ? C15A H15B 0.9600 . ? C15A H15C 0.9600 . ? C16A C17A 1.400(16) . ? C17A C18A 1.417(16) . ? C17A H17A 0.9300 . ? C18A C19A 1.551(16) . ? C20A C19A 1.496(17) . ? C20A H20A 0.9600 . ? C20A H20B 0.9600 . ? C20A H20C 0.9600 . ? C19A C21A 1.42(2) . ? C19A H19A 0.9800 . ? C21A H21A 0.9600 . ? C21A H21B 0.9600 . ? C21A H21C 0.9600 . ? C22A C23A 1.410(17) . ? C22A H22A 0.9600 . ? C22A H22B 0.9600 . ? C22A H22C 0.9600 . ? C23A C24A 1.469(17) . ? C23A C25A 1.545(16) . ? C23A H23A 0.9800 . ? C24A H24A 0.9600 . ? C24A H24B 0.9600 . ? C24A H24C 0.9600 . ? C25A C26A 1.411(15) . ? C26A C27A 1.379(16) . ? C26A H26A 0.9300 . ? C27A C29A 1.544(15) . ? C28A C29A 1.440(16) . ? C28A H28A 0.9600 . ? C28A H28B 0.9600 . ? C28A H28C 0.9600 . ? C29A C30A 1.521(16) . ? C29A H29A 0.9800 . ? C30A H30A 0.9600 . ? C30A H30B 0.9600 . ? C30A H30C 0.9600 . ? C31A C32A 1.477(16) . ? C31A H31A 0.9600 . ? C31A H31B 0.9600 . ? C31A H31C 0.9600 . ? C32A C33A 1.455(18) . ? C32A C34A 1.533(14) . ? C32A H32A 0.9800 . ? C33A H33A 0.9600 . ? C33A H33B 0.9600 . ? C33A H33C 0.9600 . ? C34A C35A 1.369(13) . ? C35A C36A 1.389(13) . ? C35A H35A 0.9300 . ? C36A C37A 1.515(13) . ? C38A C37A 1.511(15) . ? C38A H38A 0.9600 . ? C38A H38B 0.9600 . ? C38A H38C 0.9600 . ? C37A C39A 1.503(14) . ? C37A H37A 0.9800 . ? C39A H39A 0.9600 . ? C39A H39B 0.9600 . ? C39A H39C 0.9600 . ? Er2 O4B 2.233(8) . ? Er2 O5B 2.248(7) . ? Er2 O1B 2.255(7) . ? Er2 O3B 2.280(7) . ? Er2 O2B 2.302(6) . ? Er2 O6B 2.304(7) . ? Er2 N2B 2.548(8) . ? Er2 N1B 2.569(8) . ? O1B C16B 1.288(12) . ? O2B C18B 1.208(12) . ? O3B C34B 1.218(13) . ? O4B C36B 1.304(15) . ? O5B C27B 1.240(13) . ? O6B C25B 1.265(12) . ? O7B N3B 1.130(16) . ? O8B N3B 1.155(14) . ? N1B C12B 1.326(11) . ? N1B C9B 1.332(11) . ? N2B C1B 1.320(11) . ? N2B C5B 1.386(13) . ? N3B C7B 1.503(16) . ? C1B C2B 1.338(13) . ? C1B H1B 0.9300 . ? C2B C3B 1.326(14) . ? C2B H2B 0.9300 . ? C3B C4B 1.431(13) . ? C3B H3B 0.9300 . ? C4B C5B 1.391(13) . ? C4B C6B 1.437(14) . ? C5B C9B 1.421(13) . ? C6B C7B 1.341(14) . ? C6B H6B 0.9300 . ? C7B C8B 1.400(14) . ? C8B C10B 1.397(13) . ? C8B C9B 1.424(14) . ? C10B C11B 1.378(15) . ? C10B H10B 0.9300 . ? C11B C12B 1.366(14) . ? C11B H11B 0.9300 . ? C12B H12B 0.9300 . ? C13B C14B 1.38(2) . ? C13B H13D 0.9600 . ? C13B H13E 0.9600 . ? C13B H13F 0.9600 . ? C14B C15B 1.37(2) . ? C14B C16B 1.517(18) . ? C14B H14B 0.9800 . ? C15B H15D 0.9600 . ? C15B H15E 0.9600 . ? C15B H15F 0.9600 . ? C16B C17B 1.412(15) . ? C17B C18B 1.390(15) . ? C17B H17B 0.9300 . ? C18B C19B 1.562(15) . ? C20B C19B 1.408(18) . ? C20B H20G 0.9600 . ? C20B H20H 0.9600 . ? C20B H20I 0.9600 . ? C19B C21B 1.446(17) . ? C19B H19G 0.9800 . ? C21B H21D 0.9600 . ? C21B H21E 0.9600 . ? C21B H21F 0.9600 . ? C22B C23B 1.501(19) . ? C22B H22G 0.9600 . ? C22B H22H 0.9600 . ? C22B H22I 0.9600 . ? C23B C24B 1.486(19) . ? C23B C25B 1.572(16) . ? C23B H23B 0.9800 . ? C24B H24G 0.9600 . ? C24B H24H 0.9600 . ? C24B H24I 0.9600 . ? C25B C26B 1.365(13) . ? C26B C27B 1.433(15) . ? C26B H26B 0.9300 . ? C27B C28B 1.508(11) . ? C29B C28B 1.426(15) . ? C29B H29B 0.9600 . ? C29B H29C 0.9600 . ? C29B H29D 0.9600 . ? C28B C30B 1.37(2) . ? C28B H28D 0.9800 . ? C30B H30D 0.9600 . ? C30B H30E 0.9600 . ? C30B H30F 0.9600 . ? C31B C32B 1.43(2) . ? C31B H31D 0.9600 . ? C31B H31E 0.9600 . ? C31B H31F 0.9600 . ? C32B C33B 1.32(2) . ? C32B C34B 1.537(17) . ? C32B H32B 0.9800 . ? C33B H33D 0.9600 . ? C33B H33E 0.9600 . ? C33B H33F 0.9600 . ? C34B C35B 1.383(16) . ? C35B C36B 1.353(16) . ? C35B H35B 0.9300 . ? C36B C37B 1.564(16) . ? C38B C37B 1.416(18) . ? C38B H38G 0.9600 . ? C38B H38H 0.9600 . ? C38B H38I 0.9600 . ? C37B C39B 1.476(18) . ? C37B H37B 0.9800 . ? C39B H39D 0.9600 . ? C39B H39E 0.9600 . ? C39B H39F 0.9600 . ? Er3 O3C 2.264(7) . ? Er3 O2C 2.268(6) . ? Er3 O6C 2.280(6) . ? Er3 O4C 2.281(6) . ? Er3 O5C 2.291(6) . ? Er3 O1C 2.296(7) . ? Er3 N2C 2.580(8) . ? Er3 N1C 2.582(7) . ? O1C C34C 1.265(12) . ? O2C C36C 1.238(12) . ? O3C C25C 1.255(12) . ? O4C C27C 1.273(12) . ? O5C C16C 1.269(11) . ? O6C C18C 1.231(10) . ? O7C N3C 1.185(13) . ? O8C N3C 1.162(13) . ? N1C C12C 1.311(12) . ? N1C C9C 1.357(12) . ? N2C C1C 1.332(12) . ? N2C C5C 1.337(11) . ? N3C C7C 1.427(13) . ? C1C C2C 1.369(14) . ? C1C H1C 0.9300 . ? C2C C3C 1.358(13) . ? C2C H2C 0.9300 . ? C3C C4C 1.396(12) . ? C3C H3C 0.9300 . ? C4C C5C 1.399(13) . ? C4C C6C 1.408(13) . ? C5C C9C 1.431(13) . ? C6C C7C 1.327(14) . ? C6C H6C 0.9300 . ? C7C C8C 1.456(15) . ? C8C C10C 1.384(14) . ? C8C C9C 1.396(13) . ? C10C C11C 1.361(15) . ? C10C H10C 0.9300 . ? C11C C12C 1.396(14) . ? C11C H11C 0.9300 . ? C12C H12C 0.9300 . ? C13C C14C 1.471(15) . ? C13C H13J 0.9600 . ? C13C H13K 0.9600 . ? C13C H13L 0.9600 . ? C14C C15C 1.470(16) . ? C14C C16C 1.541(13) . ? C14C H14J 0.9800 . ? C15C H15J 0.9600 . ? C15C H15K 0.9600 . ? C15C H15L 0.9600 . ? C16C C17C 1.413(14) . ? C17C C18C 1.410(13) . ? C17C H17J 0.9300 . ? C18C C19C 1.508(14) . ? C20C C19C 1.509(17) . ? C20C H20J 0.9600 . ? C20C H20K 0.9600 . ? C20C H20L 0.9600 . ? C19C C21C 1.542(16) . ? C19C H19C 0.9800 . ? C21C H21J 0.9600 . ? C21C H21K 0.9600 . ? C21C H21L 0.9600 . ? C22C C23C 1.472(16) . ? C22C H22J 0.9600 . ? C22C H22K 0.9600 . ? C22C H22L 0.9600 . ? C23C C24C 1.444(17) . ? C23C C25C 1.536(15) . ? C23C H23J 0.9800 . ? C24C H24J 0.9600 . ? C24C H24K 0.9600 . ? C24C H24L 0.9600 . ? C25C C26C 1.361(15) . ? C26C C27C 1.409(15) . ? C26C H26J 0.9300 . ? C27C C28C 1.512(15) . ? C28C C30C 1.519(16) . ? C28C C29C 1.556(18) . ? C28C H28E 0.9800 . ? C29C H29J 0.9600 . ? C29C H29K 0.9600 . ? C29C H29L 0.9600 . ? C30C H30J 0.9600 . ? C30C H30K 0.9600 . ? C30C H30L 0.9600 . ? C31C C32C 1.487(18) . ? C31C H31J 0.9600 . ? C31C H31K 0.9600 . ? C31C H31L 0.9600 . ? C32C C33J 1.476(16) . ? C32C C34C 1.531(16) . ? C32C H32C 0.9800 . ? C33J H33J 0.9600 . ? C33J H33K 0.9600 . ? C33J H33L 0.9600 . ? C34C C35C 1.390(15) . ? C35C C36C 1.342(15) . ? C35C H35J 0.9300 . ? C36C C37C 1.514(16) . ? C38C C37C 1.501(18) . ? C38C H38J 0.9600 . ? C38C H38K 0.9600 . ? C38C H38L 0.9600 . ? C37C C39C 1.462(18) . ? C37C H37J 0.9800 . ? C39C H39J 0.9600 . ? C39C H39K 0.9600 . ? C39C H39L 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 O3A Er1 O5A 149.1(2) . . ? O3A Er1 O4A 76.3(2) . . ? O5A Er1 O4A 85.0(2) . . ? O3A Er1 O1A 116.3(2) . . ? O5A Er1 O1A 80.8(2) . . ? O4A Er1 O1A 73.9(2) . . ? O3A Er1 O6A 78.2(2) . . ? O5A Er1 O6A 74.7(2) . . ? O4A Er1 O6A 81.0(2) . . ? O1A Er1 O6A 146.1(2) . . ? O3A Er1 O2A 72.8(3) . . ? O5A Er1 O2A 138.1(2) . . ? O4A Er1 O2A 118.8(2) . . ? O1A Er1 O2A 74.7(2) . . ? O6A Er1 O2A 138.6(2) . . ? O3A Er1 N2A 78.0(2) . . ? O5A Er1 N2A 107.4(2) . . ? O4A Er1 N2A 146.5(2) . . ? O1A Er1 N2A 137.7(2) . . ? O6A Er1 N2A 73.0(2) . . ? O2A Er1 N2A 72.5(2) . . ? O3A Er1 N1A 131.7(2) . . ? O5A Er1 N1A 74.0(2) . . ? O4A Er1 N1A 149.1(2) . . ? O1A Er1 N1A 80.4(2) . . ? O6A Er1 N1A 113.8(2) . . ? O2A Er1 N1A 68.8(2) . . ? N2A Er1 N1A 63.4(2) . . ? C16A O1A Er1 135.0(7) . . ? C18A O2A Er1 136.3(8) . . ? C25A O3A Er1 134.8(8) . . ? C27A O4A Er1 132.6(7) . . ? C36A O5A Er1 136.2(6) . . ? C34A O6A Er1 131.0(6) . . ? O8AA N3AA O7AA 126(2) . . ? O8AA N3AA C6A 118.7(19) . . ? O7AA N3AA C6A 113.7(15) . . ? O8AB N3AB O7AB 110(3) . . ? O8AB N3AB C6A 121(3) . . ? O7AB N3AB C6A 92(2) . . ? C1A N1A C5A 119.4(8) . . ? C1A N1A Er1 120.4(6) . . ? C5A N1A Er1 118.9(6) . . ? C12A N2A C9A 115.7(8) . . ? C12A N2A Er1 123.0(6) . . ? C9A N2A Er1 120.1(6) . . ? N1A C1A C2A 122.1(10) . . ? N1A C1A H1A 119.0 . . ? C2A C1A H1A 119.0 . . ? C3A C2A C1A 118.6(10) . . ? C3A C2A H2A 120.7 . . ? C1A C2A H2A 120.7 . . ? C2A C3A C4A 120.8(10) . . ? C2A C3A H3A 119.6 . . ? C4A C3A H3A 119.6 . . ? C3A C4A C5A 118.8(10) . . ? C3A C4A C6A 127.1(10) . . ? C5A C4A C6A 114.0(10) . . ? N1A C5A C4A 120.3(9) . . ? N1A C5A C9A 116.6(8) . . ? C4A C5A C9A 123.1(9) . . ? C7A C6A C4A 123.7(10) . . ? C7A C6A N3AA 120.0(12) . . ? C4A C6A N3AA 116.3(11) . . ? C7A C6A N3AB 114.7(17) . . ? C4A C6A N3AB 117.5(17) . . ? N3AA C6A N3AB 23.7(14) . . ? C6A C7A C8A 120.6(11) . . ? C6A C7A H7A 119.7 . . ? C8A C7A H7A 119.7 . . ? C10A C8A C9A 118.6(10) . . ? C10A C8A C7A 122.0(10) . . ? C9A C8A C7A 119.4(11) . . ? N2A C9A C8A 123.0(10) . . ? N2A C9A C5A 117.9(9) . . ? C8A C9A C5A 119.1(9) . . ? C11A C10A C8A 117.8(10) . . ? C11A C10A H10A 121.1 . . ? C8A C10A H10A 121.1 . . ? C10A C11A C12A 120.5(11) . . ? C10A C11A H11A 119.8 . . ? C12A C11A H11A 119.8 . . ? N2A C12A C11A 124.2(10) . . ? N2A C12A H12A 117.9 . . ? C11A C12A H12A 117.9 . . ? C14A C13A H13A 109.5 . . ? C14A C13A H13B 109.5 . . ? H13A C13A H13B 109.5 . . ? C14A C13A H13C 109.5 . . ? H13A C13A H13C 109.5 . . ? H13B C13A H13C 109.5 . . ? C16A C14A C15A 115.7(11) . . ? C16A C14A C13A 106.0(10) . . ? C15A C14A C13A 113.9(11) . . ? C16A C14A H14A 106.9 . . ? C15A C14A H14A 106.9 . . ? C13A C14A H14A 106.9 . . ? C14A C15A H15A 109.5 . . ? C14A C15A H15B 109.5 . . ? H15A C15A H15B 109.5 . . ? C14A C15A H15C 109.5 . . ? H15A C15A H15C 109.5 . . ? H15B C15A H15C 109.5 . . ? O1A C16A C17A 121.1(11) . . ? O1A C16A C14A 116.4(10) . . ? C17A C16A C14A 122.3(11) . . ? C16A C17A C18A 127.6(12) . . ? C16A C17A H17A 116.2 . . ? C18A C17A H17A 116.2 . . ? O2A C18A C17A 122.6(11) . . ? O2A C18A C19A 118.5(11) . . ? C17A C18A C19A 118.9(11) . . ? C19A C20A H20A 109.5 . . ? C19A C20A H20B 109.5 . . ? H20A C20A H20B 109.5 . . ? C19A C20A H20C 109.5 . . ? H20A C20A H20C 109.5 . . ? H20B C20A H20C 109.5 . . ? C21A C19A C20A 105.6(13) . . ? C21A C19A C18A 111.9(12) . . ? C20A C19A C18A 110.8(11) . . ? C21A C19A H19A 109.5 . . ? C20A C19A H19A 109.5 . . ? C18A C19A H19A 109.5 . . ? C19A C21A H21A 109.5 . . ? C19A C21A H21B 109.5 . . ? H21A C21A H21B 109.5 . . ? C19A C21A H21C 109.5 . . ? H21A C21A H21C 109.5 . . ? H21B C21A H21C 109.5 . . ? C23A C22A H22A 109.5 . . ? C23A C22A H22B 109.5 . . ? H22A C22A H22B 109.5 . . ? C23A C22A H22C 109.5 . . ? H22A C22A H22C 109.5 . . ? H22B C22A H22C 109.5 . . ? C22A C23A C24A 115.8(13) . . ? C22A C23A C25A 110.1(11) . . ? C24A C23A C25A 108.9(11) . . ? C22A C23A H23A 107.2 . . ? C24A C23A H23A 107.2 . . ? C25A C23A H23A 107.2 . . ? C23A C24A H24A 109.5 . . ? C23A C24A H24B 109.5 . . ? H24A C24A H24B 109.5 . . ? C23A C24A H24C 109.5 . . ? H24A C24A H24C 109.5 . . ? H24B C24A H24C 109.5 . . ? O3A C25A C26A 125.7(12) . . ? O3A C25A C23A 117.8(10) . . ? C26A C25A C23A 116.5(11) . . ? C27A C26A C25A 123.9(11) . . ? C27A C26A H26A 118.1 . . ? C25A C26A H26A 118.1 . . ? O4A C27A C26A 126.2(11) . . ? O4A C27A C29A 112.8(11) . . ? C26A C27A C29A 121.0(10) . . ? C29A C28A H28A 109.5 . . ? C29A C28A H28B 109.5 . . ? H28A C28A H28B 109.5 . . ? C29A C28A H28C 109.5 . . ? H28A C28A H28C 109.5 . . ? H28B C28A H28C 109.5 . . ? C28A C29A C30A 112.9(11) . . ? C28A C29A C27A 114.7(11) . . ? C30A C29A C27A 104.9(10) . . ? C28A C29A H29A 108.0 . . ? C30A C29A H29A 108.0 . . ? C27A C29A H29A 108.0 . . ? C29A C30A H30A 109.5 . . ? C29A C30A H30B 109.5 . . ? H30A C30A H30B 109.5 . . ? C29A C30A H30C 109.5 . . ? H30A C30A H30C 109.5 . . ? H30B C30A H30C 109.5 . . ? C32A C31A H31A 109.5 . . ? C32A C31A H31B 109.5 . . ? H31A C31A H31B 109.5 . . ? C32A C31A H31C 109.5 . . ? H31A C31A H31C 109.5 . . ? H31B C31A H31C 109.5 . . ? C33A C32A C31A 107.8(12) . . ? C33A C32A C34A 113.2(10) . . ? C31A C32A C34A 110.8(10) . . ? C33A C32A H32A 108.3 . . ? C31A C32A H32A 108.3 . . ? C34A C32A H32A 108.3 . . ? C32A C33A H33A 109.5 . . ? C32A C33A H33B 109.5 . . ? H33A C33A H33B 109.5 . . ? C32A C33A H33C 109.5 . . ? H33A C33A H33C 109.5 . . ? H33B C33A H33C 109.5 . . ? O6A C34A C35A 127.1(9) . . ? O6A C34A C32A 113.5(9) . . ? C35A C34A C32A 119.3(10) . . ? C34A C35A C36A 124.7(10) . . ? C34A C35A H35A 117.7 . . ? C36A C35A H35A 117.7 . . ? O5A C36A C35A 122.2(9) . . ? O5A C36A C37A 118.1(8) . . ? C35A C36A C37A 119.7(9) . . ? C37A C38A H38A 109.5 . . ? C37A C38A H38B 109.5 . . ? H38A C38A H38B 109.5 . . ? C37A C38A H38C 109.5 . . ? H38A C38A H38C 109.5 . . ? H38B C38A H38C 109.5 . . ? C39A C37A C38A 109.0(9) . . ? C39A C37A C36A 106.3(9) . . ? C38A C37A C36A 118.7(9) . . ? C39A C37A H37A 107.5 . . ? C38A C37A H37A 107.5 . . ? C36A C37A H37A 107.5 . . ? C37A C39A H39A 109.5 . . ? C37A C39A H39B 109.5 . . ? H39A C39A H39B 109.5 . . ? C37A C39A H39C 109.5 . . ? H39A C39A H39C 109.5 . . ? H39B C39A H39C 109.5 . . ? O4B Er2 O5B 151.9(3) . . ? O4B Er2 O1B 86.2(3) . . ? O5B Er2 O1B 78.4(3) . . ? O4B Er2 O3B 74.3(2) . . ? O5B Er2 O3B 80.2(3) . . ? O1B Er2 O3B 81.2(2) . . ? O4B Er2 O2B 76.9(3) . . ? O5B Er2 O2B 119.9(3) . . ? O1B Er2 O2B 73.7(2) . . ? O3B Er2 O2B 142.7(2) . . ? O4B Er2 O6B 135.8(2) . . ? O5B Er2 O6B 72.3(2) . . ? O1B Er2 O6B 116.8(3) . . ? O3B Er2 O6B 142.3(2) . . ? O2B Er2 O6B 74.7(2) . . ? O4B Er2 N2B 104.1(3) . . ? O5B Er2 N2B 78.8(2) . . ? O1B Er2 N2B 148.0(2) . . ? O3B Er2 N2B 73.0(2) . . ? O2B Er2 N2B 137.8(3) . . ? O6B Er2 N2B 76.7(2) . . ? O4B Er2 N1B 71.7(3) . . ? O5B Er2 N1B 130.5(3) . . ? O1B Er2 N1B 148.5(2) . . ? O3B Er2 N1B 112.6(2) . . ? O2B Er2 N1B 79.5(2) . . ? O6B Er2 N1B 70.3(2) . . ? N2B Er2 N1B 61.9(2) . . ? C16B O1B Er2 135.7(8) . . ? C18B O2B Er2 134.3(7) . . ? C34B O3B Er2 136.7(7) . . ? C36B O4B Er2 132.9(7) . . ? C27B O5B Er2 139.3(7) . . ? C25B O6B Er2 133.7(6) . . ? C12B N1B C9B 119.1(9) . . ? C12B N1B Er2 119.2(7) . . ? C9B N1B Er2 121.2(6) . . ? C1B N2B C5B 114.6(8) . . ? C1B N2B Er2 123.0(7) . . ? C5B N2B Er2 122.1(6) . . ? O7B N3B O8B 121.6(14) . . ? O7B N3B C7B 122.1(12) . . ? O8B N3B C7B 115.4(13) . . ? N2B C1B C2B 125.8(10) . . ? N2B C1B H1B 117.1 . . ? C2B C1B H1B 117.1 . . ? C3B C2B C1B 120.6(10) . . ? C3B C2B H2B 119.7 . . ? C1B C2B H2B 119.7 . . ? C2B C3B C4B 119.4(10) . . ? C2B C3B H3B 120.3 . . ? C4B C3B H3B 120.3 . . ? C5B C4B C3B 115.5(10) . . ? C5B C4B C6B 116.7(9) . . ? C3B C4B C6B 127.8(10) . . ? N2B C5B C4B 123.9(9) . . ? N2B C5B C9B 114.4(9) . . ? C4B C5B C9B 121.6(10) . . ? C7B C6B C4B 121.2(10) . . ? C7B C6B H6B 119.4 . . ? C4B C6B H6B 119.4 . . ? C6B C7B C8B 123.8(11) . . ? C6B C7B N3B 112.8(10) . . ? C8B C7B N3B 123.4(10) . . ? C10B C8B C7B 125.1(10) . . ? C10B C8B C9B 118.5(10) . . ? C7B C8B C9B 116.4(9) . . ? N1B C9B C5B 118.5(9) . . ? N1B C9B C8B 121.4(9) . . ? C5B C9B C8B 120.1(9) . . ? C11B C10B C8B 117.7(10) . . ? C11B C10B H10B 121.2 . . ? C8B C10B H10B 121.2 . . ? C12B C11B C10B 120.4(10) . . ? C12B C11B H11B 119.8 . . ? C10B C11B H11B 119.8 . . ? N1B C12B C11B 122.9(10) . . ? N1B C12B H12B 118.5 . . ? C11B C12B H12B 118.5 . . ? C14B C13B H13D 109.5 . . ? C14B C13B H13E 109.5 . . ? H13D C13B H13E 109.5 . . ? C14B C13B H13F 109.5 . . ? H13D C13B H13F 109.5 . . ? H13E C13B H13F 109.5 . . ? C15B C14B C13B 117.7(16) . . ? C15B C14B C16B 113.8(15) . . ? C13B C14B C16B 116.4(13) . . ? C15B C14B H14B 101.7 . . ? C13B C14B H14B 101.7 . . ? C16B C14B H14B 101.7 . . ? C14B C15B H15D 109.5 . . ? C14B C15B H15E 109.5 . . ? H15D C15B H15E 109.5 . . ? C14B C15B H15F 109.5 . . ? H15D C15B H15F 109.5 . . ? H15E C15B H15F 109.5 . . ? O1B C16B C17B 119.8(11) . . ? O1B C16B C14B 115.4(11) . . ? C17B C16B C14B 124.8(11) . . ? C18B C17B C16B 127.2(11) . . ? C18B C17B H17B 116.4 . . ? C16B C17B H17B 116.4 . . ? O2B C18B C17B 123.2(10) . . ? O2B C18B C19B 120.3(10) . . ? C17B C18B C19B 115.1(11) . . ? C19B C20B H20G 109.5 . . ? C19B C20B H20H 109.5 . . ? H20G C20B H20H 109.5 . . ? C19B C20B H20I 109.5 . . ? H20G C20B H20I 109.5 . . ? H20H C20B H20I 109.5 . . ? C20B C19B C21B 115.5(13) . . ? C20B C19B C18B 105.2(11) . . ? C21B C19B C18B 113.6(10) . . ? C20B C19B H19G 107.4 . . ? C21B C19B H19G 107.4 . . ? C18B C19B H19G 107.4 . . ? C19B C21B H21D 109.5 . . ? C19B C21B H21E 109.5 . . ? H21D C21B H21E 109.5 . . ? C19B C21B H21F 109.5 . . ? H21D C21B H21F 109.5 . . ? H21E C21B H21F 109.5 . . ? C23B C22B H22G 109.5 . . ? C23B C22B H22H 109.5 . . ? H22G C22B H22H 109.5 . . ? C23B C22B H22I 109.5 . . ? H22G C22B H22I 109.5 . . ? H22H C22B H22I 109.5 . . ? C24B C23B C22B 112.2(14) . . ? C24B C23B C25B 111.8(11) . . ? C22B C23B C25B 109.5(11) . . ? C24B C23B H23B 107.7 . . ? C22B C23B H23B 107.7 . . ? C25B C23B H23B 107.7 . . ? C23B C24B H24G 109.5 . . ? C23B C24B H24H 109.5 . . ? H24G C24B H24H 109.5 . . ? C23B C24B H24I 109.5 . . ? H24G C24B H24I 109.5 . . ? H24H C24B H24I 109.5 . . ? O6B C25B C26B 128.6(11) . . ? O6B C25B C23B 114.2(10) . . ? C26B C25B C23B 117.2(10) . . ? C25B C26B C27B 119.9(10) . . ? C25B C26B H26B 120.1 . . ? C27B C26B H26B 120.1 . . ? O5B C27B C26B 123.6(8) . . ? O5B C27B C28B 121.5(11) . . ? C26B C27B C28B 114.9(11) . . ? C28B C29B H29B 109.5 . . ? C28B C29B H29C 109.4 . . ? H29B C29B H29C 109.5 . . ? C28B C29B H29D 109.5 . . ? H29B C29B H29D 109.5 . . ? H29C C29B H29D 109.5 . . ? C30B C28B C29B 120.1(11) . . ? C30B C28B C27B 123.0(12) . . ? C29B C28B C27B 116.4(11) . . ? C30B C28B H28D 92.3 . . ? C29B C28B H28D 92.3 . . ? C27B C28B H28D 92.3 . . ? C28B C30B H30D 109.5 . . ? C28B C30B H30E 109.5 . . ? H30D C30B H30E 109.5 . . ? C28B C30B H30F 109.5 . . ? H30D C30B H30F 109.5 . . ? H30E C30B H30F 109.5 . . ? C32B C31B H31D 109.5 . . ? C32B C31B H31E 109.5 . . ? H31D C31B H31E 109.5 . . ? C32B C31B H31F 109.5 . . ? H31D C31B H31F 109.5 . . ? H31E C31B H31F 109.5 . . ? C33B C32B C31B 120.5(17) . . ? C33B C32B C34B 112.8(14) . . ? C31B C32B C34B 116.6(13) . . ? C33B C32B H32B 100.7 . . ? C31B C32B H32B 100.7 . . ? C34B C32B H32B 100.7 . . ? C32B C33B H33D 109.5 . . ? C32B C33B H33E 109.5 . . ? H33D C33B H33E 109.5 . . ? C32B C33B H33F 109.5 . . ? H33D C33B H33F 109.5 . . ? H33E C33B H33F 109.5 . . ? O3B C34B C35B 123.5(12) . . ? O3B C34B C32B 116.2(11) . . ? C35B C34B C32B 120.3(12) . . ? C36B C35B C34B 124.2(12) . . ? C36B C35B H35B 117.9 . . ? C34B C35B H35B 117.9 . . ? O4B C36B C35B 126.3(12) . . ? O4B C36B C37B 117.3(10) . . ? C35B C36B C37B 116.4(12) . . ? C37B C38B H38G 109.5 . . ? C37B C38B H38H 109.5 . . ? H38G C38B H38H 109.5 . . ? C37B C38B H38I 109.5 . . ? H38G C38B H38I 109.5 . . ? H38H C38B H38I 109.5 . . ? C38B C37B C39B 112.3(13) . . ? C38B C37B C36B 111.1(12) . . ? C39B C37B C36B 108.6(11) . . ? C38B C37B H37B 108.3 . . ? C39B C37B H37B 108.3 . . ? C36B C37B H37B 108.3 . . ? C37B C39B H39D 109.5 . . ? C37B C39B H39E 109.5 . . ? H39D C39B H39E 109.5 . . ? C37B C39B H39F 109.5 . . ? H39D C39B H39F 109.5 . . ? H39E C39B H39F 109.5 . . ? O3C Er3 O2C 83.8(2) . . ? O3C Er3 O6C 137.4(2) . . ? O2C Er3 O6C 117.9(2) . . ? O3C Er3 O4C 74.6(2) . . ? O2C Er3 O4C 83.1(2) . . ? O6C Er3 O4C 139.6(2) . . ? O3C Er3 O5C 150.3(2) . . ? O2C Er3 O5C 78.0(2) . . ? O6C Er3 O5C 72.2(2) . . ? O4C Er3 O5C 80.0(2) . . ? O3C Er3 O1C 75.8(2) . . ? O2C Er3 O1C 74.7(2) . . ? O6C Er3 O1C 75.8(2) . . ? O4C Er3 O1C 144.6(2) . . ? O5C Er3 O1C 120.6(2) . . ? O3C Er3 N2C 108.5(2) . . ? O2C Er3 N2C 146.3(2) . . ? O6C Er3 N2C 74.5(2) . . ? O4C Er3 N2C 70.8(2) . . ? O5C Er3 N2C 76.6(2) . . ? O1C Er3 N2C 138.2(2) . . ? O3C Er3 N1C 72.4(2) . . ? O2C Er3 N1C 149.3(2) . . ? O6C Er3 N1C 72.3(2) . . ? O4C Er3 N1C 108.0(2) . . ? O5C Er3 N1C 131.3(2) . . ? O1C Er3 N1C 80.8(2) . . ? N2C Er3 N1C 62.5(2) . . ? C34C O1C Er3 130.4(7) . . ? C36C O2C Er3 133.7(7) . . ? C25C O3C Er3 136.3(7) . . ? C27C O4C Er3 134.5(7) . . ? C16C O5C Er3 138.2(6) . . ? C18C O6C Er3 138.3(7) . . ? C12C N1C C9C 118.4(9) . . ? C12C N1C Er3 120.5(7) . . ? C9C N1C Er3 120.5(6) . . ? C1C N2C C5C 117.5(8) . . ? C1C N2C Er3 121.9(6) . . ? C5C N2C Er3 120.0(6) . . ? O8C N3C O7C 115.3(11) . . ? O8C N3C C7C 124.1(12) . . ? O7C N3C C7C 120.4(11) . . ? N2C C1C C2C 123.1(10) . . ? N2C C1C H1C 118.4 . . ? C2C C1C H1C 118.4 . . ? C3C C2C C1C 119.7(10) . . ? C3C C2C H2C 120.2 . . ? C1C C2C H2C 120.2 . . ? C2C C3C C4C 119.3(10) . . ? C2C C3C H3C 120.3 . . ? C4C C3C H3C 120.3 . . ? C3C C4C C5C 117.1(9) . . ? C3C C4C C6C 121.6(10) . . ? C5C C4C C6C 121.0(9) . . ? N2C C5C C4C 123.1(9) . . ? N2C C5C C9C 118.7(9) . . ? C4C C5C C9C 118.2(9) . . ? C7C C6C C4C 120.4(10) . . ? C7C C6C H6C 119.8 . . ? C4C C6C H6C 119.8 . . ? C6C C7C N3C 119.5(10) . . ? C6C C7C C8C 122.0(10) . . ? N3C C7C C8C 118.5(10) . . ? C10C C8C C9C 117.1(10) . . ? C10C C8C C7C 125.6(10) . . ? C9C C8C C7C 117.3(9) . . ? N1C C9C C8C 122.6(9) . . ? N1C C9C C5C 116.4(8) . . ? C8C C9C C5C 120.9(9) . . ? C11C C10C C8C 120.5(11) . . ? C11C C10C H10C 119.7 . . ? C8C C10C H10C 119.7 . . ? C10C C11C C12C 118.7(11) . . ? C10C C11C H11C 120.7 . . ? C12C C11C H11C 120.7 . . ? N1C C12C C11C 122.6(11) . . ? N1C C12C H12C 118.7 . . ? C11C C12C H12C 118.7 . . ? C14C C13C H13J 109.5 . . ? C14C C13C H13K 109.5 . . ? H13J C13C H13K 109.5 . . ? C14C C13C H13L 109.5 . . ? H13J C13C H13L 109.5 . . ? H13K C13C H13L 109.5 . . ? C15C C14C C13C 113.1(11) . . ? C15C C14C C16C 112.8(10) . . ? C13C C14C C16C 113.2(9) . . ? C15C C14C H14J 105.6 . . ? C13C C14C H14J 105.6 . . ? C16C C14C H14J 105.6 . . ? C14C C15C H15J 109.5 . . ? C14C C15C H15K 109.5 . . ? H15J C15C H15K 109.5 . . ? C14C C15C H15L 109.5 . . ? H15J C15C H15L 109.5 . . ? H15K C15C H15L 109.5 . . ? O5C C16C C17C 121.1(9) . . ? O5C C16C C14C 117.7(9) . . ? C17C C16C C14C 121.2(9) . . ? C18C C17C C16C 124.1(10) . . ? C18C C17C H17J 117.9 . . ? C16C C17C H17J 117.9 . . ? O6C C18C C17C 123.4(10) . . ? O6C C18C C19C 120.1(9) . . ? C17C C18C C19C 116.4(9) . . ? C19C C20C H20J 109.5 . . ? C19C C20C H20K 109.5 . . ? H20J C20C H20K 109.5 . . ? C19C C20C H20L 109.5 . . ? H20J C20C H20L 109.5 . . ? H20K C20C H20L 109.5 . . ? C18C C19C C20C 107.8(10) . . ? C18C C19C C21C 111.3(9) . . ? C20C C19C C21C 107.0(11) . . ? C18C C19C H19C 110.2 . . ? C20C C19C H19C 110.2 . . ? C21C C19C H19C 110.2 . . ? C19C C21C H21J 109.5 . . ? C19C C21C H21K 109.5 . . ? H21J C21C H21K 109.5 . . ? C19C C21C H21L 109.5 . . ? H21J C21C H21L 109.5 . . ? H21K C21C H21L 109.5 . . ? C23C C22C H22J 109.5 . . ? C23C C22C H22K 109.5 . . ? H22J C22C H22K 109.5 . . ? C23C C22C H22L 109.5 . . ? H22J C22C H22L 109.5 . . ? H22K C22C H22L 109.5 . . ? C24C C23C C22C 111.2(12) . . ? C24C C23C C25C 111.3(11) . . ? C22C C23C C25C 110.2(9) . . ? C24C C23C H23J 108.0 . . ? C22C C23C H23J 108.0 . . ? C25C C23C H23J 108.0 . . ? C23C C24C H24J 109.5 . . ? C23C C24C H24K 109.5 . . ? H24J C24C H24K 109.5 . . ? C23C C24C H24L 109.5 . . ? H24J C24C H24L 109.5 . . ? H24K C24C H24L 109.5 . . ? O3C C25C C26C 123.0(11) . . ? O3C C25C C23C 119.8(10) . . ? C26C C25C C23C 117.1(11) . . ? C25C C26C C27C 126.8(11) . . ? C25C C26C H26J 116.6 . . ? C27C C26C H26J 116.6 . . ? O4C C27C C26C 122.6(11) . . ? O4C C27C C28C 115.5(10) . . ? C26C C27C C28C 121.8(10) . . ? C27C C28C C30C 109.6(10) . . ? C27C C28C C29C 110.5(11) . . ? C30C C28C C29C 108.2(11) . . ? C27C C28C H28E 109.5 . . ? C30C C28C H28E 109.5 . . ? C29C C28C H28E 109.5 . . ? C28C C29C H29J 109.5 . . ? C28C C29C H29K 109.5 . . ? H29J C29C H29K 109.5 . . ? C28C C29C H29L 109.5 . . ? H29J C29C H29L 109.5 . . ? H29K C29C H29L 109.5 . . ? C28C C30C H30J 109.5 . . ? C28C C30C H30K 109.5 . . ? H30J C30C H30K 109.5 . . ? C28C C30C H30L 109.5 . . ? H30J C30C H30L 109.5 . . ? H30K C30C H30L 109.5 . . ? C32C C31C H31J 109.5 . . ? C32C C31C H31K 109.5 . . ? H31J C31C H31K 109.5 . . ? C32C C31C H31L 109.5 . . ? H31J C31C H31L 109.5 . . ? H31K C31C H31L 109.5 . . ? C33J C32C C31C 110.6(13) . . ? C33J C32C C34C 113.6(10) . . ? C31C C32C C34C 111.6(11) . . ? C33J C32C H32C 106.9 . . ? C31C C32C H32C 106.9 . . ? C34C C32C H32C 106.9 . . ? C32C C33J H33J 109.5 . . ? C32C C33J H33K 109.5 . . ? H33J C33J H33K 109.5 . . ? C32C C33J H33L 109.5 . . ? H33J C33J H33L 109.5 . . ? H33K C33J H33L 109.5 . . ? O1C C34C C35C 124.7(10) . . ? O1C C34C C32C 113.4(10) . . ? C35C C34C C32C 121.4(10) . . ? C36C C35C C34C 126.3(10) . . ? C36C C35C H35J 116.8 . . ? C34C C35C H35J 116.8 . . ? O2C C36C C35C 124.0(11) . . ? O2C C36C C37C 116.5(11) . . ? C35C C36C C37C 119.3(11) . . ? C37C C38C H38J 109.5 . . ? C37C C38C H38K 109.5 . . ? H38J C38C H38K 109.5 . . ? C37C C38C H38L 109.5 . . ? H38J C38C H38L 109.5 . . ? H38K C38C H38L 109.5 . . ? C39C C37C C38C 111.9(13) . . ? C39C C37C C36C 109.3(11) . . ? C38C C37C C36C 112.8(11) . . ? C39C C37C H37J 107.5 . . ? C38C C37C H37J 107.5 . . ? C36C C37C H37J 107.5 . . ? C37C C39C H39J 109.5 . . ? C37C C39C H39K 109.5 . . ? H39J C39C H39K 109.5 . . ? C37C C39C H39L 109.5 . . ? H39J C39C H39L 109.5 . . ? H39K C39C H39L 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O3A Er1 O1A C16A -42.8(9) . . . . ? O5A Er1 O1A C16A 164.4(9) . . . . ? O4A Er1 O1A C16A -108.1(9) . . . . ? O6A Er1 O1A C16A -151.9(8) . . . . ? O2A Er1 O1A C16A 18.7(9) . . . . ? N2A Er1 O1A C16A 58.8(10) . . . . ? N1A Er1 O1A C16A 89.2(9) . . . . ? O3A Er1 O2A C18A 115.0(10) . . . . ? O5A Er1 O2A C18A -65.8(10) . . . . ? O4A Er1 O2A C18A 51.9(10) . . . . ? O1A Er1 O2A C18A -9.5(9) . . . . ? O6A Er1 O2A C18A 162.5(9) . . . . ? N2A Er1 O2A C18A -162.5(10) . . . . ? N1A Er1 O2A C18A -95.0(10) . . . . ? O5A Er1 O3A C25A 60.9(12) . . . . ? O4A Er1 O3A C25A 6.4(11) . . . . ? O1A Er1 O3A C25A -57.6(11) . . . . ? O6A Er1 O3A C25A 89.9(11) . . . . ? O2A Er1 O3A C25A -120.0(11) . . . . ? N2A Er1 O3A C25A 164.8(11) . . . . ? N1A Er1 O3A C25A -158.6(10) . . . . ? O3A Er1 O4A C27A -6.1(10) . . . . ? O5A Er1 O4A C27A -161.2(10) . . . . ? O1A Er1 O4A C27A 117.0(10) . . . . ? O6A Er1 O4A C27A -86.0(10) . . . . ? O2A Er1 O4A C27A 55.2(10) . . . . ? N2A Er1 O4A C27A -46.9(11) . . . . ? N1A Er1 O4A C27A 151.8(9) . . . . ? O3A Er1 O5A C36A 17.8(10) . . . . ? O4A Er1 O5A C36A 70.3(8) . . . . ? O1A Er1 O5A C36A 144.8(8) . . . . ? O6A Er1 O5A C36A -11.7(8) . . . . ? O2A Er1 O5A C36A -160.9(7) . . . . ? N2A Er1 O5A C36A -77.9(8) . . . . ? N1A Er1 O5A C36A -132.6(8) . . . . ? O3A Er1 O6A C34A -143.5(8) . . . . ? O5A Er1 O6A C34A 21.5(7) . . . . ? O4A Er1 O6A C34A -65.8(8) . . . . ? O1A Er1 O6A C34A -23.4(9) . . . . ? O2A Er1 O6A C34A 170.4(7) . . . . ? N2A Er1 O6A C34A 135.6(8) . . . . ? N1A Er1 O6A C34A 85.9(8) . . . . ? O3A Er1 N1A C1A 141.4(7) . . . . ? O5A Er1 N1A C1A -58.4(7) . . . . ? O4A Er1 N1A C1A -9.2(10) . . . . ? O1A Er1 N1A C1A 24.6(7) . . . . ? O6A Er1 N1A C1A -123.2(7) . . . . ? O2A Er1 N1A C1A 101.8(8) . . . . ? N2A Er1 N1A C1A -177.8(8) . . . . ? O3A Er1 N1A C5A -25.6(8) . . . . ? O5A Er1 N1A C5A 134.6(7) . . . . ? O4A Er1 N1A C5A -176.2(6) . . . . ? O1A Er1 N1A C5A -142.4(7) . . . . ? O6A Er1 N1A C5A 69.8(7) . . . . ? O2A Er1 N1A C5A -65.2(7) . . . . ? N2A Er1 N1A C5A 15.2(6) . . . . ? O3A Er1 N2A C12A -31.1(8) . . . . ? O5A Er1 N2A C12A 117.4(7) . . . . ? O4A Er1 N2A C12A 9.4(10) . . . . ? O1A Er1 N2A C12A -147.2(7) . . . . ? O6A Er1 N2A C12A 50.0(7) . . . . ? O2A Er1 N2A C12A -106.6(8) . . . . ? N1A Er1 N2A C12A 178.8(8) . . . . ? O3A Er1 N2A C9A 135.8(7) . . . . ? O5A Er1 N2A C9A -75.7(7) . . . . ? O4A Er1 N2A C9A 176.4(6) . . . . ? O1A Er1 N2A C9A 19.7(8) . . . . ? O6A Er1 N2A C9A -143.0(7) . . . . ? O2A Er1 N2A C9A 60.3(6) . . . . ? N1A Er1 N2A C9A -14.3(6) . . . . ? C5A N1A C1A C2A 2.7(14) . . . . ? Er1 N1A C1A C2A -164.2(7) . . . . ? N1A C1A C2A C3A -1.1(15) . . . . ? C1A C2A C3A C4A -1.0(15) . . . . ? C2A C3A C4A C5A 1.5(15) . . . . ? C2A C3A C4A C6A -176.6(10) . . . . ? C1A N1A C5A C4A -2.1(13) . . . . ? Er1 N1A C5A C4A 165.0(7) . . . . ? C1A N1A C5A C9A 177.6(9) . . . . ? Er1 N1A C5A C9A -15.2(11) . . . . ? C3A C4A C5A N1A 0.0(14) . . . . ? C6A C4A C5A N1A 178.4(9) . . . . ? C3A C4A C5A C9A -179.7(9) . . . . ? C6A C4A C5A C9A -1.4(14) . . . . ? C3A C4A C6A C7A 179.8(12) . . . . ? C5A C4A C6A C7A 1.6(16) . . . . ? C3A C4A C6A N3AA 2.2(17) . . . . ? C5A C4A C6A N3AA -176.0(10) . . . . ? C3A C4A C6A N3AB -24(2) . . . . ? C5A C4A C6A N3AB 157.5(16) . . . . ? O8AA N3AA C6A C7A -134(2) . . . . ? O7AA N3AA C6A C7A 32(2) . . . . ? O8AA N3AA C6A C4A 43(2) . . . . ? O7AA N3AA C6A C4A -150.1(15) . . . . ? O8AA N3AA C6A N3AB 142(5) . . . . ? O7AA N3AA C6A N3AB -51(4) . . . . ? O8AB N3AB C6A C7A 177(3) . . . . ? O7AB N3AB C6A C7A -69(2) . . . . ? O8AB N3AB C6A C4A 19(4) . . . . ? O7AB N3AB C6A C4A 133.4(18) . . . . ? O8AB N3AB C6A N3AA -75(4) . . . . ? O7AB N3AB C6A N3AA 40(3) . . . . ? C4A C6A C7A C8A -1.3(19) . . . . ? N3AA C6A C7A C8A 176.2(12) . . . . ? N3AB C6A C7A C8A -157.8(17) . . . . ? C6A C7A C8A C10A -178.2(11) . . . . ? C6A C7A C8A C9A 0.7(17) . . . . ? C12A N2A C9A C8A 1.5(14) . . . . ? Er1 N2A C9A C8A -166.4(7) . . . . ? C12A N2A C9A C5A -179.2(9) . . . . ? Er1 N2A C9A C5A 13.0(11) . . . . ? C10A C8A C9A N2A -2.2(15) . . . . ? C7A C8A C9A N2A 178.8(10) . . . . ? C10A C8A C9A C5A 178.5(9) . . . . ? C7A C8A C9A C5A -0.5(15) . . . . ? N1A C5A C9A N2A 1.8(13) . . . . ? C4A C5A C9A N2A -178.4(8) . . . . ? N1A C5A C9A C8A -178.9(9) . . . . ? C4A C5A C9A C8A 0.9(14) . . . . ? C9A C8A C10A C11A -0.6(16) . . . . ? C7A C8A C10A C11A 178.4(11) . . . . ? C8A C10A C11A C12A 3.9(17) . . . . ? C9A N2A C12A C11A 2.1(15) . . . . ? Er1 N2A C12A C11A 169.5(8) . . . . ? C10A C11A C12A N2A -4.9(18) . . . . ? Er1 O1A C16A C17A -18.4(15) . . . . ? Er1 O1A C16A C14A 155.8(7) . . . . ? C15A C14A C16A O1A 173.1(11) . . . . ? C13A C14A C16A O1A -59.8(13) . . . . ? C15A C14A C16A C17A -12.9(17) . . . . ? C13A C14A C16A C17A 114.3(13) . . . . ? O1A C16A C17A C18A 0.7(19) . . . . ? C14A C16A C17A C18A -173.1(11) . . . . ? Er1 O2A C18A C17A 0.8(17) . . . . ? Er1 O2A C18A C19A 178.9(7) . . . . ? C16A C17A C18A O2A 7.8(19) . . . . ? C16A C17A C18A C19A -170.3(11) . . . . ? O2A C18A C19A C21A 30.9(16) . . . . ? C17A C18A C19A C21A -150.9(12) . . . . ? O2A C18A C19A C20A -86.6(15) . . . . ? C17A C18A C19A C20A 91.6(14) . . . . ? Er1 O3A C25A C26A -3(2) . . . . ? Er1 O3A C25A C23A 175.4(7) . . . . ? C22A C23A C25A O3A -58.7(16) . . . . ? C24A C23A C25A O3A 69.4(15) . . . . ? C22A C23A C25A C26A 119.8(14) . . . . ? C24A C23A C25A C26A -112.2(13) . . . . ? O3A C25A C26A C27A -5(2) . . . . ? C23A C25A C26A C27A 176.9(11) . . . . ? Er1 O4A C27A C26A 2.3(19) . . . . ? Er1 O4A C27A C29A -174.2(7) . . . . ? C25A C26A C27A O4A 5(2) . . . . ? C25A C26A C27A C29A -178.7(11) . . . . ? O4A C27A C29A C28A 141.1(12) . . . . ? C26A C27A C29A C28A -35.7(18) . . . . ? O4A C27A C29A C30A -94.5(12) . . . . ? C26A C27A C29A C30A 88.8(14) . . . . ? Er1 O6A C34A C35A -21.5(15) . . . . ? Er1 O6A C34A C32A 161.6(6) . . . . ? C33A C32A C34A O6A 60.3(14) . . . . ? C31A C32A C34A O6A -60.9(13) . . . . ? C33A C32A C34A C35A -116.9(13) . . . . ? C31A C32A C34A C35A 122.0(12) . . . . ? O6A C34A C35A C36A 0.2(17) . . . . ? C32A C34A C35A C36A 177.0(10) . . . . ? Er1 O5A C36A C35A 0.2(14) . . . . ? Er1 O5A C36A C37A -178.3(6) . . . . ? C34A C35A C36A O5A 10.7(16) . . . . ? C34A C35A C36A C37A -170.8(9) . . . . ? O5A C36A C37A C39A -84.2(11) . . . . ? C35A C36A C37A C39A 97.3(11) . . . . ? O5A C36A C37A C38A 152.7(9) . . . . ? C35A C36A C37A C38A -25.8(14) . . . . ? O4B Er2 O1B C16B -53.6(11) . . . . ? O5B Er2 O1B C16B 150.1(11) . . . . ? O3B Er2 O1B C16B -128.3(11) . . . . ? O2B Er2 O1B C16B 23.9(11) . . . . ? O6B Er2 O1B C16B 86.8(11) . . . . ? N2B Er2 O1B C16B -164.4(10) . . . . ? N1B Er2 O1B C16B -8.9(14) . . . . ? O4B Er2 O2B C18B 64.4(10) . . . . ? O5B Er2 O2B C18B -91.3(10) . . . . ? O1B Er2 O2B C18B -25.5(10) . . . . ? O3B Er2 O2B C18B 24.1(12) . . . . ? O6B Er2 O2B C18B -149.9(11) . . . . ? N2B Er2 O2B C18B 161.1(9) . . . . ? N1B Er2 O2B C18B 137.8(11) . . . . ? O4B Er2 O3B C34B -15.7(12) . . . . ? O5B Er2 O3B C34B 152.5(12) . . . . ? O1B Er2 O3B C34B 72.9(12) . . . . ? O2B Er2 O3B C34B 25.1(14) . . . . ? O6B Er2 O3B C34B -164.2(11) . . . . ? N2B Er2 O3B C34B -126.2(12) . . . . ? N1B Er2 O3B C34B -77.6(12) . . . . ? O5B Er2 O4B C36B -11.1(13) . . . . ? O1B Er2 O4B C36B -67.7(10) . . . . ? O3B Er2 O4B C36B 14.2(9) . . . . ? O2B Er2 O4B C36B -141.8(10) . . . . ? O6B Er2 O4B C36B 167.0(9) . . . . ? N2B Er2 O4B C36B 81.6(10) . . . . ? N1B Er2 O4B C36B 135.1(10) . . . . ? O4B Er2 O5B C27B 160.7(10) . . . . ? O1B Er2 O5B C27B -141.1(11) . . . . ? O3B Er2 O5B C27B 136.0(11) . . . . ? O2B Er2 O5B C27B -77.7(11) . . . . ? O6B Er2 O5B C27B -17.9(10) . . . . ? N2B Er2 O5B C27B 61.6(11) . . . . ? N1B Er2 O5B C27B 24.7(12) . . . . ? O4B Er2 O6B C25B -164.0(8) . . . . ? O5B Er2 O6B C25B 15.1(9) . . . . ? O1B Er2 O6B C25B 81.7(9) . . . . ? O3B Er2 O6B C25B -30.0(11) . . . . ? O2B Er2 O6B C25B 144.1(10) . . . . ? N2B Er2 O6B C25B -67.2(9) . . . . ? N1B Er2 O6B C25B -131.8(10) . . . . ? O4B Er2 N1B C12B 58.8(8) . . . . ? O5B Er2 N1B C12B -141.3(7) . . . . ? O1B Er2 N1B C12B 11.2(11) . . . . ? O3B Er2 N1B C12B 122.3(8) . . . . ? O2B Er2 N1B C12B -20.7(8) . . . . ? O6B Er2 N1B C12B -98.1(8) . . . . ? N2B Er2 N1B C12B 176.8(9) . . . . ? O4B Er2 N1B C9B -129.1(8) . . . . ? O5B Er2 N1B C9B 30.8(9) . . . . ? O1B Er2 N1B C9B -176.7(7) . . . . ? O3B Er2 N1B C9B -65.6(8) . . . . ? O2B Er2 N1B C9B 151.4(8) . . . . ? O6B Er2 N1B C9B 73.9(7) . . . . ? N2B Er2 N1B C9B -11.1(7) . . . . ? O4B Er2 N2B C1B -115.4(8) . . . . ? O5B Er2 N2B C1B 35.9(8) . . . . ? O1B Er2 N2B C1B -9.5(11) . . . . ? O3B Er2 N2B C1B -47.1(8) . . . . ? O2B Er2 N2B C1B 158.6(7) . . . . ? O6B Er2 N2B C1B 110.2(8) . . . . ? N1B Er2 N2B C1B -175.3(9) . . . . ? O4B Er2 N2B C5B 71.6(8) . . . . ? O5B Er2 N2B C5B -137.0(8) . . . . ? O1B Er2 N2B C5B 177.5(7) . . . . ? O3B Er2 N2B C5B 140.0(8) . . . . ? O2B Er2 N2B C5B -14.4(9) . . . . ? O6B Er2 N2B C5B -62.8(7) . . . . ? N1B Er2 N2B C5B 11.8(7) . . . . ? C5B N2B C1B C2B -1.6(17) . . . . ? Er2 N2B C1B C2B -175.0(9) . . . . ? N2B C1B C2B C3B 3.9(19) . . . . ? C1B C2B C3B C4B -3.0(18) . . . . ? C2B C3B C4B C5B 0.3(17) . . . . ? C2B C3B C4B C6B -180.0(12) . . . . ? C1B N2B C5B C4B -1.4(15) . . . . ? Er2 N2B C5B C4B 172.1(8) . . . . ? C1B N2B C5B C9B 174.7(9) . . . . ? Er2 N2B C5B C9B -11.8(12) . . . . ? C3B C4B C5B N2B 1.9(16) . . . . ? C6B C4B C5B N2B -177.8(10) . . . . ? C3B C4B C5B C9B -173.9(10) . . . . ? C6B C4B C5B C9B 6.4(16) . . . . ? C5B C4B C6B C7B -5.5(17) . . . . ? C3B C4B C6B C7B 174.8(12) . . . . ? C4B C6B C7B C8B 1.6(19) . . . . ? C4B C6B C7B N3B -179.8(11) . . . . ? O7B N3B C7B C6B -7(2) . . . . ? O8B N3B C7B C6B 161.6(14) . . . . ? O7B N3B C7B C8B 171.1(15) . . . . ? O8B N3B C7B C8B -20(2) . . . . ? C6B C7B C8B C10B -178.5(11) . . . . ? N3B C7B C8B C10B 3.0(19) . . . . ? C6B C7B C8B C9B 1.6(18) . . . . ? N3B C7B C8B C9B -176.9(11) . . . . ? C12B N1B C9B C5B -177.8(10) . . . . ? Er2 N1B C9B C5B 10.1(12) . . . . ? C12B N1B C9B C8B 2.7(15) . . . . ? Er2 N1B C9B C8B -169.4(7) . . . . ? N2B C5B C9B N1B 0.9(14) . . . . ? C4B C5B C9B N1B 177.1(10) . . . . ? N2B C5B C9B C8B -179.6(9) . . . . ? C4B C5B C9B C8B -3.4(16) . . . . ? C10B C8B C9B N1B -1.1(16) . . . . ? C7B C8B C9B N1B 178.7(10) . . . . ? C10B C8B C9B C5B 179.4(10) . . . . ? C7B C8B C9B C5B -0.8(15) . . . . ? C7B C8B C10B C11B -179.9(11) . . . . ? C9B C8B C10B C11B -0.1(16) . . . . ? C8B C10B C11B C12B -0.3(18) . . . . ? C9B N1B C12B C11B -3.2(17) . . . . ? Er2 N1B C12B C11B 169.0(9) . . . . ? C10B C11B C12B N1B 2.0(19) . . . . ? Er2 O1B C16B C17B -20.0(19) . . . . ? Er2 O1B C16B C14B 158.1(10) . . . . ? C15B C14B C16B O1B -134.9(16) . . . . ? C13B C14B C16B O1B 7(2) . . . . ? C15B C14B C16B C17B 43(2) . . . . ? C13B C14B C16B C17B -175.0(16) . . . . ? O1B C16B C17B C18B 3(2) . . . . ? C14B C16B C17B C18B -174.5(14) . . . . ? Er2 O2B C18B C17B 23.3(18) . . . . ? Er2 O2B C18B C19B -170.9(8) . . . . ? C16B C17B C18B O2B -6(2) . . . . ? C16B C17B C18B C19B -172.0(12) . . . . ? O2B C18B C19B C20B 117.0(14) . . . . ? C17B C18B C19B C20B -76.1(15) . . . . ? O2B C18B C19B C21B -10.2(18) . . . . ? C17B C18B C19B C21B 156.7(12) . . . . ? Er2 O6B C25B C26B -11.3(18) . . . . ? Er2 O6B C25B C23B 167.8(7) . . . . ? C24B C23B C25B O6B 45.0(17) . . . . ? C22B C23B C25B O6B -80.1(13) . . . . ? C24B C23B C25B C26B -135.8(14) . . . . ? C22B C23B C25B C26B 99.2(13) . . . . ? O6B C25B C26B C27B -0.9(19) . . . . ? C23B C25B C26B C27B 180.0(10) . . . . ? Er2 O5B C27B C26B 14.9(18) . . . . ? Er2 O5B C27B C28B -165.3(9) . . . . ? C25B C26B C27B O5B 0.0(18) . . . . ? C25B C26B C27B C28B -179.8(12) . . . . ? O5B C27B C28B C30B 152.7(16) . . . . ? C26B C27B C28B C30B -27(2) . . . . ? O5B C27B C28B C29B -35(2) . . . . ? C26B C27B C28B C29B 144.6(17) . . . . ? Er2 O3B C34B C35B 12(2) . . . . ? Er2 O3B C34B C32B -170.2(9) . . . . ? C33B C32B C34B O3B -62(2) . . . . ? C31B C32B C34B O3B 151.8(15) . . . . ? C33B C32B C34B C35B 115.6(18) . . . . ? C31B C32B C34B C35B -30(2) . . . . ? O3B C34B C35B C36B 1(2) . . . . ? C32B C34B C35B C36B -176.5(13) . . . . ? Er2 O4B C36B C35B -10.6(19) . . . . ? Er2 O4B C36B C37B 170.1(7) . . . . ? C34B C35B C36B O4B -2(2) . . . . ? C34B C35B C36B C37B 177.6(12) . . . . ? O4B C36B C37B C38B -73.9(16) . . . . ? C35B C36B C37B C38B 106.8(15) . . . . ? O4B C36B C37B C39B 50.0(15) . . . . ? C35B C36B C37B C39B -129.3(13) . . . . ? O3C Er3 O1C C34C 63.9(8) . . . . ? O2C Er3 O1C C34C -23.5(8) . . . . ? O6C Er3 O1C C34C -148.2(8) . . . . ? O4C Er3 O1C C34C 29.7(10) . . . . ? O5C Er3 O1C C34C -89.2(8) . . . . ? N2C Er3 O1C C34C 165.9(7) . . . . ? N1C Er3 O1C C34C 137.9(8) . . . . ? O3C Er3 O2C C36C -51.5(10) . . . . ? O6C Er3 O2C C36C 89.8(10) . . . . ? O4C Er3 O2C C36C -126.7(10) . . . . ? O5C Er3 O2C C36C 152.1(10) . . . . ? O1C Er3 O2C C36C 25.4(9) . . . . ? N2C Er3 O2C C36C -165.9(9) . . . . ? N1C Er3 O2C C36C -12.7(12) . . . . ? O2C Er3 O3C C25C -70.2(10) . . . . ? O6C Er3 O3C C25C 164.6(9) . . . . ? O4C Er3 O3C C25C 14.4(10) . . . . ? O5C Er3 O3C C25C -17.9(12) . . . . ? O1C Er3 O3C C25C -145.9(10) . . . . ? N2C Er3 O3C C25C 77.6(10) . . . . ? N1C Er3 O3C C25C 129.4(10) . . . . ? O3C Er3 O4C C27C -14.2(9) . . . . ? O2C Er3 O4C C27C 71.2(9) . . . . ? O6C Er3 O4C C27C -162.9(8) . . . . ? O5C Er3 O4C C27C 150.3(9) . . . . ? O1C Er3 O4C C27C 20.2(11) . . . . ? N2C Er3 O4C C27C -130.5(9) . . . . ? N1C Er3 O4C C27C -79.4(9) . . . . ? O3C Er3 O5C C16C 166.0(8) . . . . ? O2C Er3 O5C C16C -140.5(9) . . . . ? O6C Er3 O5C C16C -15.7(9) . . . . ? O4C Er3 O5C C16C 134.5(9) . . . . ? O1C Er3 O5C C16C -76.5(9) . . . . ? N2C Er3 O5C C16C 62.0(9) . . . . ? N1C Er3 O5C C16C 29.3(10) . . . . ? O3C Er3 O6C C18C -167.7(8) . . . . ? O2C Er3 O6C C18C 79.0(9) . . . . ? O4C Er3 O6C C18C -35.4(10) . . . . ? O5C Er3 O6C C18C 13.6(9) . . . . ? O1C Er3 O6C C18C 142.8(9) . . . . ? N2C Er3 O6C C18C -67.0(9) . . . . ? N1C Er3 O6C C18C -132.5(9) . . . . ? O3C Er3 N1C C12C 54.7(8) . . . . ? O2C Er3 N1C C12C 13.9(10) . . . . ? O6C Er3 N1C C12C -101.1(8) . . . . ? O4C Er3 N1C C12C 121.4(8) . . . . ? O5C Er3 N1C C12C -146.1(7) . . . . ? O1C Er3 N1C C12C -23.2(8) . . . . ? N2C Er3 N1C C12C 177.5(9) . . . . ? O3C Er3 N1C C9C -134.3(7) . . . . ? O2C Er3 N1C C9C -175.1(6) . . . . ? O6C Er3 N1C C9C 69.9(7) . . . . ? O4C Er3 N1C C9C -67.6(7) . . . . ? O5C Er3 N1C C9C 24.9(8) . . . . ? O1C Er3 N1C C9C 147.8(7) . . . . ? N2C Er3 N1C C9C -11.5(6) . . . . ? O3C Er3 N2C C1C -119.8(7) . . . . ? O2C Er3 N2C C1C -12.6(9) . . . . ? O6C Er3 N2C C1C 104.7(7) . . . . ? O4C Er3 N2C C1C -54.2(7) . . . . ? O5C Er3 N2C C1C 29.8(7) . . . . ? O1C Er3 N2C C1C 151.0(6) . . . . ? N1C Er3 N2C C1C -177.5(8) . . . . ? O3C Er3 N2C C5C 69.6(7) . . . . ? O2C Er3 N2C C5C 176.9(6) . . . . ? O6C Er3 N2C C5C -65.8(7) . . . . ? O4C Er3 N2C C5C 135.3(7) . . . . ? O5C Er3 N2C C5C -140.8(7) . . . . ? O1C Er3 N2C C5C -19.5(8) . . . . ? N1C Er3 N2C C5C 11.9(6) . . . . ? C5C N2C C1C C2C 4.3(14) . . . . ? Er3 N2C C1C C2C -166.5(7) . . . . ? N2C C1C C2C C3C -2.1(15) . . . . ? C1C C2C C3C C4C 0.5(15) . . . . ? C2C C3C C4C C5C -1.2(14) . . . . ? C2C C3C C4C C6C -174.8(9) . . . . ? C1C N2C C5C C4C -5.0(13) . . . . ? Er3 N2C C5C C4C 165.9(7) . . . . ? C1C N2C C5C C9C 177.0(8) . . . . ? Er3 N2C C5C C9C -12.1(11) . . . . ? C3C C4C C5C N2C 3.6(14) . . . . ? C6C C4C C5C N2C 177.3(9) . . . . ? C3C C4C C5C C9C -178.5(8) . . . . ? C6C C4C C5C C9C -4.8(13) . . . . ? C3C C4C C6C C7C 175.5(10) . . . . ? C5C C4C C6C C7C 2.1(15) . . . . ? C4C C6C C7C N3C -176.9(10) . . . . ? C4C C6C C7C C8C 0.9(16) . . . . ? O8C N3C C7C C6C 151.0(13) . . . . ? O7C N3C C7C C6C -25.0(17) . . . . ? O8C N3C C7C C8C -26.9(18) . . . . ? O7C N3C C7C C8C 157.2(11) . . . . ? C6C C7C C8C C10C 178.4(11) . . . . ? N3C C7C C8C C10C -3.8(16) . . . . ? C6C C7C C8C C9C -1.0(15) . . . . ? N3C C7C C8C C9C 176.8(9) . . . . ? C12C N1C C9C C8C 0.0(14) . . . . ? Er3 N1C C9C C8C -171.2(7) . . . . ? C12C N1C C9C C5C -178.2(9) . . . . ? Er3 N1C C9C C5C 10.6(11) . . . . ? C10C C8C C9C N1C 0.5(15) . . . . ? C7C C8C C9C N1C 180.0(9) . . . . ? C10C C8C C9C C5C 178.7(9) . . . . ? C7C C8C C9C C5C -1.8(14) . . . . ? N2C C5C C9C N1C 1.0(13) . . . . ? C4C C5C C9C N1C -177.1(8) . . . . ? N2C C5C C9C C8C -177.3(9) . . . . ? C4C C5C C9C C8C 4.6(14) . . . . ? C9C C8C C10C C11C 0.7(16) . . . . ? C7C C8C C10C C11C -178.7(11) . . . . ? C8C C10C C11C C12C -2.4(18) . . . . ? C9C N1C C12C C11C -1.9(16) . . . . ? Er3 N1C C12C C11C 169.3(8) . . . . ? C10C C11C C12C N1C 3.1(18) . . . . ? Er3 O5C C16C C17C 9.6(15) . . . . ? Er3 O5C C16C C14C -170.6(7) . . . . ? C15C C14C C16C O5C 138.6(11) . . . . ? C13C C14C C16C O5C 8.5(15) . . . . ? C15C C14C C16C C17C -41.6(14) . . . . ? C13C C14C C16C C17C -171.7(11) . . . . ? O5C C16C C17C C18C 8.1(15) . . . . ? C14C C16C C17C C18C -171.7(9) . . . . ? Er3 O6C C18C C17C -5.5(15) . . . . ? Er3 O6C C18C C19C 171.9(7) . . . . ? C16C C17C C18C O6C -10.1(16) . . . . ? C16C C17C C18C C19C 172.4(10) . . . . ? O6C C18C C19C C20C 78.1(13) . . . . ? C17C C18C C19C C20C -104.3(12) . . . . ? O6C C18C C19C C21C -38.9(15) . . . . ? C17C C18C C19C C21C 138.7(11) . . . . ? Er3 O3C C25C C26C -8.6(17) . . . . ? Er3 O3C C25C C23C 167.1(7) . . . . ? C24C C23C C25C O3C 54.8(15) . . . . ? C22C C23C C25C O3C -69.0(14) . . . . ? C24C C23C C25C C26C -129.3(12) . . . . ? C22C C23C C25C C26C 106.9(13) . . . . ? O3C C25C C26C C27C -6.1(19) . . . . ? C23C C25C C26C C27C 178.1(11) . . . . ? Er3 O4C C27C C26C 8.8(16) . . . . ? Er3 O4C C27C C28C -176.0(7) . . . . ? C25C C26C C27C O4C 5.8(19) . . . . ? C25C C26C C27C C28C -169.1(11) . . . . ? O4C C27C C28C C30C 49.9(15) . . . . ? C26C C27C C28C C30C -134.9(12) . . . . ? O4C C27C C28C C29C -69.2(13) . . . . ? C26C C27C C28C C29C 106.0(13) . . . . ? Er3 O1C C34C C35C 17.6(15) . . . . ? Er3 O1C C34C C32C -170.1(6) . . . . ? C33J C32C C34C O1C 65.3(15) . . . . ? C31C C32C C34C O1C -60.6(13) . . . . ? C33J C32C C34C C35C -122.1(13) . . . . ? C31C C32C C34C C35C 112.0(13) . . . . ? O1C C34C C35C C36C 2.0(18) . . . . ? C32C C34C C35C C36C -169.8(11) . . . . ? Er3 O2C C36C C35C -19.6(17) . . . . ? Er3 O2C C36C C37C 155.3(8) . . . . ? C34C C35C C36C O2C -1.6(19) . . . . ? C34C C35C C36C C37C -176.4(11) . . . . ? O2C C36C C37C C39C 79.0(15) . . . . ? C35C C36C C37C C39C -105.8(14) . . . . ? O2C C36C C37C C38C -46.2(16) . . . . ? C35C C36C C37C C38C 129.0(14) . . . . ? _diffrn_measured_fraction_theta_max 0.970 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.795 _refine_diff_density_min -0.911 _refine_diff_density_rms 0.139 _database_code_depnum_ccdc_archive 'CCDC 933414' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_jmg153 #TrackingRef 'jmg153_boa.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; Tris(2,6-dimethyl-3,5-heptanedionate) mono(2,2-bipyridine)erbium(III) ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C37 H53 Er N2 O6' _chemical_formula_sum 'C37 H53 Er N2 O6' _chemical_formula_weight 789.07 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.2245(3) _cell_length_b 16.7752(4) _cell_length_c 18.0529(4) _cell_angle_alpha 92.3120(10) _cell_angle_beta 94.6010(10) _cell_angle_gamma 92.7510(10) _cell_volume 3983.48(16) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 9686 _cell_measurement_theta_min 2.23 _cell_measurement_theta_max 20.50 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.316 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1620 _exptl_absorpt_coefficient_mu 2.148 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 2000)' _exptl_absorpt_correction_T_min 0.862 _exptl_absorpt_correction_T_max 0.999 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX CCD area-detector' _diffrn_measurement_method '\f and \w' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 54617 _diffrn_reflns_av_R_equivalents 0.0509 _diffrn_reflns_av_sigmaI/netI 0.0617 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.55 _diffrn_reflns_theta_max 25.75 _reflns_number_total 15197 _reflns_number_gt 8924 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'APEX2 (Bruker, 2005)' _computing_cell_refinement 'SAINT (Bruker, 2003)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material SHELXL-97 _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^)+(0.0484P)^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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 15197 _refine_ls_number_parameters 853 _refine_ls_number_restraints 28 _refine_ls_R_factor_all 0.0914 _refine_ls_R_factor_gt 0.0409 _refine_ls_wR_factor_ref 0.1052 _refine_ls_wR_factor_gt 0.0869 _refine_ls_goodness_of_fit_ref 0.973 _refine_ls_restrained_S_all 0.987 _refine_ls_shift/su_max 0.065 _refine_ls_shift/su_mean 0.002 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 0.150126(7) 0.156934(6) 0.839735(5) 0.06270(3) Uani 1 1 d . . . O1A O 0.18262(11) 0.15554(9) 0.71676(8) 0.0819(6) Uani 1 1 d . . . O1B O 0.04200(12) 0.24654(9) 0.79026(9) 0.0918(6) Uani 1 1 d . . . O1C O 0.03208(10) 0.14428(9) 0.92514(8) 0.0777(5) Uani 1 1 d . . . O2A O 0.32441(10) 0.18317(8) 0.83489(8) 0.0735(5) Uani 1 1 d . . . O2B O 0.18187(11) 0.27383(8) 0.91038(8) 0.0789(5) Uani 1 1 d . . . O2C O 0.02560(10) 0.06940(9) 0.78595(8) 0.0799(5) Uani 1 1 d . . . N1A N 0.22647(12) 0.01985(10) 0.83162(9) 0.0653(6) Uani 1 1 d . . . N2A N 0.23869(12) 0.10562(10) 0.95870(9) 0.0677(6) Uani 1 1 d . . . C1A C 0.21293(17) -0.02404(13) 0.76978(13) 0.0809(9) Uani 1 1 d . . . H1A H 0.1687 -0.0073 0.7315 0.097 Uiso 1 1 calc R . . C2A C 0.26173(19) -0.09470(13) 0.75862(13) 0.0987(10) Uani 1 1 d . . . H2A H 0.2496 -0.1246 0.7140 0.118 Uiso 1 1 calc R . . C3A C 0.3265(2) -0.11905(14) 0.81312(15) 0.1017(10) Uani 1 1 d . . . H3A H 0.3609 -0.1655 0.8066 0.122 Uiso 1 1 calc R . . C4A C 0.34104(19) -0.07366(14) 0.87927(14) 0.0919(10) Uani 1 1 d . . . H4A H 0.3855 -0.0891 0.9180 0.110 Uiso 1 1 calc R . . C5A C 0.28844(15) -0.00516(12) 0.88672(12) 0.0675(7) Uani 1 1 d . . . C6A C 0.29567(15) 0.04319(12) 0.95688(12) 0.0662(7) Uani 1 1 d . . . C7A C 0.35433(18) 0.02241(14) 1.02028(13) 0.0902(9) Uani 1 1 d . . . H7A H 0.3945 -0.0215 1.0185 0.108 Uiso 1 1 calc R . . C8A C 0.35208(19) 0.06736(15) 1.08526(14) 0.1051(10) Uani 1 1 d . . . H8A H 0.3916 0.0549 1.1278 0.126 Uiso 1 1 calc R . . C9A C 0.29149(19) 0.13001(15) 1.08653(14) 0.0998(10) Uani 1 1 d . . . H9A H 0.2879 0.1608 1.1301 0.120 Uiso 1 1 calc R . . C10A C 0.23533(18) 0.14740(14) 1.02250(12) 0.0819(9) Uani 1 1 d . . . H10A H 0.1932 0.1902 1.0238 0.098 Uiso 1 1 calc R . . C11A C 0.1922(3) 0.20736(19) 0.56476(16) 0.1625(17) Uani 1 1 d . . . H11A H 0.1247 0.2093 0.5805 0.244 Uiso 1 1 calc R . . H11B H 0.1890 0.2025 0.5114 0.244 Uiso 1 1 calc R . . H11C H 0.2308 0.2555 0.5818 0.244 Uiso 1 1 calc R . . C11B C -0.1738(3) 0.2882(3) 0.7826(3) 0.338(3) Uani 1 1 d U . . H11D H -0.2044 0.2686 0.7349 0.507 Uiso 1 1 calc R . . H11E H -0.2216 0.3186 0.8076 0.507 Uiso 1 1 calc R . . H11F H -0.1548 0.2440 0.8118 0.507 Uiso 1 1 calc R . . C11C C -0.1273(3) 0.0323(3) 0.66835(18) 0.305(2) Uani 1 1 d . . . H11G H -0.1559 -0.0056 0.6302 0.458 Uiso 1 1 calc R . . H11H H -0.0588 0.0476 0.6588 0.458 Uiso 1 1 calc R . . H11I H -0.1671 0.0787 0.6686 0.458 Uiso 1 1 calc R . . C12A C 0.1809(4) 0.0644(2) 0.57532(18) 0.234(3) Uani 1 1 d . . . H12A H 0.1725 0.0573 0.5221 0.351 Uiso 1 1 calc R . . H12B H 0.1155 0.0670 0.5946 0.351 Uiso 1 1 calc R . . H12C H 0.2154 0.0203 0.5958 0.351 Uiso 1 1 calc R . . C12B C -0.0738(3) 0.3489(2) 0.69745(19) 0.1890(19) Uani 1 1 d U . . H12D H -0.1278 0.3789 0.6758 0.284 Uiso 1 1 calc R . . H12E H -0.0727 0.2984 0.6705 0.284 Uiso 1 1 calc R . . H12F H -0.0101 0.3782 0.6949 0.284 Uiso 1 1 calc R . . C12C C -0.0878(3) -0.08351(19) 0.7350(2) 0.2155(19) Uani 1 1 d . . . H12G H -0.0169 -0.0793 0.7270 0.323 Uiso 1 1 calc R . . H12H H -0.1241 -0.1142 0.6944 0.323 Uiso 1 1 calc R . . H12I H -0.0966 -0.1095 0.7806 0.323 Uiso 1 1 calc R . . C13A C 0.2410(2) 0.13876(16) 0.59587(14) 0.1063(11) Uani 1 1 d . . . H13A H 0.3068 0.1349 0.5749 0.128 Uiso 1 1 calc R . . C13B C -0.0898(2) 0.3357(2) 0.77317(18) 0.1398(14) Uani 1 1 d . . . H13B H -0.1019 0.3881 0.7958 0.168 Uiso 1 1 calc R . . C13C C -0.1273(2) -0.00340(17) 0.73956(15) 0.1244(12) Uani 1 1 d . . . H13C H -0.1974 -0.0083 0.7533 0.149 Uiso 1 1 calc R . . C14A C 0.26096(18) 0.15068(14) 0.68042(13) 0.0839(9) Uani 1 1 d . . . C14B C 0.00473(19) 0.30711(16) 0.81619(15) 0.0984(10) Uani 1 1 d . . . C14C C -0.06331(17) 0.04937(14) 0.80029(13) 0.0832(9) Uani 1 1 d . . . C15A C 0.35867(18) 0.15594(15) 0.71153(13) 0.0939(10) Uani 1 1 d . . . H15A H 0.4104 0.1482 0.6804 0.113 Uiso 1 1 calc R . . C15B C 0.0451(2) 0.35140(16) 0.87934(15) 0.1094(11) Uani 1 1 d . . . H15B H 0.0112 0.3961 0.8936 0.131 Uiso 1 1 calc R . . C15C C -0.10758(18) 0.07032(15) 0.86499(14) 0.0943(10) Uani 1 1 d . . . H15C H -0.1750 0.0535 0.8685 0.113 Uiso 1 1 calc R . . C16A C 0.38520(16) 0.17196(14) 0.78567(14) 0.0811(9) Uani 1 1 d . . . C16B C 0.13130(19) 0.33421(14) 0.92247(14) 0.0908(10) Uani 1 1 d . . . C16C C -0.05829(17) 0.11439(13) 0.92427(13) 0.0788(8) Uani 1 1 d . . . C17A C 0.4990(2) 0.17849(17) 0.81026(17) 0.1237(12) Uani 1 1 d . . . H17A H 0.5364 0.1644 0.7673 0.148 Uiso 1 1 calc R . . C17B C 0.1685(3) 0.38838(17) 0.98980(18) 0.1693(16) Uani 1 1 d D . . H17B H 0.1992 0.3440 1.0154 0.203 Uiso 1 1 calc R . . C17C C -0.11265(19) 0.12783(16) 0.99378(14) 0.1016(10) Uani 1 1 d . . . H17C H -0.1743 0.0925 0.9884 0.122 Uiso 1 1 calc R . . C18A C 0.5319(3) 0.2550(2) 0.8364(3) 0.288(3) Uani 1 1 d . . . H18A H 0.4741 0.2861 0.8436 0.431 Uiso 1 1 calc R . . H18B H 0.5722 0.2795 0.8008 0.431 Uiso 1 1 calc R . . H18C H 0.5720 0.2522 0.8828 0.431 Uiso 1 1 calc R . . C18B C 0.2533(3) 0.4254(3) 0.9890(2) 0.436(3) Uani 1 1 d DU . . H18D H 0.2434 0.4806 0.9802 0.655 Uiso 1 1 calc R . . H18E H 0.2898 0.4026 0.9501 0.655 Uiso 1 1 calc R . . H18F H 0.2916 0.4211 1.0360 0.655 Uiso 1 1 calc R . . C18C C -0.1462(3) 0.2102(2) 0.9977(2) 0.2091(18) Uani 1 1 d . . . H18G H -0.0880 0.2468 1.0067 0.314 Uiso 1 1 calc R . . H18H H -0.1897 0.2161 1.0374 0.314 Uiso 1 1 calc R . . H18I H -0.1827 0.2215 0.9515 0.314 Uiso 1 1 calc R . . C19A C 0.5236(2) 0.1259(2) 0.8665(3) 0.275(2) Uani 1 1 d . . . H19A H 0.4677 0.0880 0.8699 0.413 Uiso 1 1 calc R . . H19B H 0.5376 0.1556 0.9131 0.413 Uiso 1 1 calc R . . H19C H 0.5826 0.0982 0.8549 0.413 Uiso 1 1 calc R . . C19B C 0.1047(4) 0.3984(3) 1.0419(2) 0.357(3) Uani 1 1 d DU . . H19D H 0.0739 0.4487 1.0364 0.536 Uiso 1 1 calc R . . H19E H 0.1410 0.3978 1.0901 0.536 Uiso 1 1 calc R . . H19F H 0.0529 0.3560 1.0369 0.536 Uiso 1 1 calc R . . C19C C -0.0526(3) 0.1041(2) 1.05946(16) 0.1532(16) Uani 1 1 d . . . H19G H 0.0117 0.1337 1.0641 0.230 Uiso 1 1 calc R . . H19H H -0.0417 0.0480 1.0549 0.230 Uiso 1 1 calc R . . H19I H -0.0881 0.1149 1.1028 0.230 Uiso 1 1 calc R . . Er2 Er 0.632678(7) 0.344864(6) 0.335666(6) 0.06247(3) Uani 1 1 d . . . O1D O 0.59747(11) 0.31811(9) 0.20931(8) 0.0783(5) Uani 1 1 d . . . O1E O 0.46922(10) 0.37927(9) 0.31488(8) 0.0829(6) Uani 1 1 d . . . O1F O 0.55522(12) 0.22084(8) 0.33228(8) 0.0857(6) Uani 1 1 d . . . O2D O 0.78413(10) 0.35030(9) 0.28290(8) 0.0848(6) Uani 1 1 d . . . O2E O 0.57097(11) 0.35742(9) 0.44962(8) 0.0856(6) Uani 1 1 d . . . O2F O 0.73880(12) 0.26811(9) 0.40552(9) 0.0923(6) Uani 1 1 d . . . N1B N 0.64510(14) 0.48431(11) 0.28672(10) 0.0788(7) Uani 1 1 d . . . N2B N 0.74444(13) 0.45182(11) 0.41256(11) 0.0798(7) Uani 1 1 d . . . C1B C 0.5882(2) 0.50039(14) 0.22575(14) 0.0969(10) Uani 1 1 d . . . H1B H 0.5343 0.4647 0.2092 0.116 Uiso 1 1 calc R . . C2B C 0.6051(2) 0.56776(16) 0.18548(16) 0.1247(12) Uani 1 1 d . . . H2B H 0.5642 0.5773 0.1427 0.150 Uiso 1 1 calc R . . C3B C 0.6838(2) 0.61938(16) 0.21095(17) 0.1307(13) Uani 1 1 d . . . H3B H 0.6990 0.6642 0.1844 0.157 Uiso 1 1 calc R . . C4B C 0.7396(2) 0.60605(15) 0.27422(17) 0.1195(12) Uani 1 1 d . . . H4B H 0.7916 0.6425 0.2928 0.143 Uiso 1 1 calc R . . C5B C 0.71916(18) 0.53771(13) 0.31146(14) 0.0856(9) Uani 1 1 d . . . C6B C 0.77172(16) 0.52107(13) 0.38307(15) 0.0869(9) Uani 1 1 d . . . C7B C 0.84316(19) 0.57390(16) 0.42242(17) 0.1178(12) Uani 1 1 d . . . H7B H 0.8643 0.6210 0.4015 0.141 Uiso 1 1 calc R . . C8B C 0.8817(2) 0.55621(17) 0.49137(19) 0.1337(13) Uani 1 1 d . . . H8B H 0.9281 0.5921 0.5181 0.160 Uiso 1 1 calc R . . C9B C 0.85332(19) 0.48666(16) 0.52202(17) 0.1146(12) Uani 1 1 d . . . H9B H 0.8792 0.4742 0.5693 0.138 Uiso 1 1 calc R . . C10B C 0.78519(18) 0.43598(15) 0.48043(14) 0.0964(10) Uani 1 1 d . . . H10B H 0.7660 0.3878 0.5003 0.116 Uiso 1 1 calc R . . C11D C 0.5771(4) 0.3866(2) 0.0359(2) 0.337(3) Uani 1 1 d . . . H11J H 0.5654 0.3711 -0.0160 0.506 Uiso 1 1 calc R . . H11K H 0.6405 0.4172 0.0444 0.506 Uiso 1 1 calc R . . H11L H 0.5230 0.4185 0.0504 0.506 Uiso 1 1 calc R . . C11E C 0.2858(3) 0.4545(3) 0.2677(2) 0.214(2) Uani 1 1 d . . . H11M H 0.3446 0.4612 0.2402 0.322 Uiso 1 1 calc R . . H11N H 0.2848 0.4980 0.3038 0.322 Uiso 1 1 calc R . . H11O H 0.2256 0.4537 0.2342 0.322 Uiso 1 1 calc R . . C11F C 0.4429(3) 0.0753(3) 0.2945(2) 0.374(2) Uani 1 1 d . . . H11P H 0.4169 0.0208 0.2936 0.561 Uiso 1 1 calc R . . H11Q H 0.4987 0.0793 0.2638 0.561 Uiso 1 1 calc R . . H11R H 0.3902 0.1085 0.2761 0.561 Uiso 1 1 calc R . . C12D C 0.4974(3) 0.2650(2) 0.0764(2) 0.218(2) Uani 1 1 d . . . H12J H 0.5121 0.2222 0.1085 0.326 Uiso 1 1 calc R . . H12K H 0.4813 0.2438 0.0264 0.326 Uiso 1 1 calc R . . H12L H 0.4406 0.2924 0.0927 0.326 Uiso 1 1 calc R . . C12E C 0.2777(3) 0.3088(3) 0.2491(2) 0.242(2) Uani 1 1 d . . . H12M H 0.2228 0.3178 0.2129 0.364 Uiso 1 1 calc R . . H12N H 0.2636 0.2600 0.2732 0.364 Uiso 1 1 calc R . . H12O H 0.3395 0.3051 0.2249 0.364 Uiso 1 1 calc R . . C12F C 0.4072(3) 0.1078(3) 0.4123(3) 0.392(3) Uani 1 1 d . . . H12P H 0.3625 0.1487 0.3975 0.589 Uiso 1 1 calc R . . H12Q H 0.4419 0.1228 0.4599 0.589 Uiso 1 1 calc R . . H12R H 0.3685 0.0584 0.4156 0.589 Uiso 1 1 calc R . . C13D C 0.5804(2) 0.31738(19) 0.07835(15) 0.1353(14) Uani 1 1 d . . . H13D H 0.6251 0.2856 0.0495 0.162 Uiso 1 1 calc R . . C13E C 0.28937(19) 0.3775(2) 0.30641(19) 0.1500(15) Uani 1 1 d . . . H13E H 0.2344 0.3736 0.3396 0.180 Uiso 1 1 calc R . . C13F C 0.4741(2) 0.0989(2) 0.3629(2) 0.1689(15) Uani 1 1 d . . . H13F H 0.5074 0.0514 0.3804 0.203 Uiso 1 1 calc R . . C14D C 0.6452(2) 0.32760(14) 0.15178(13) 0.0881(9) Uani 1 1 d . . . C14E C 0.39200(18) 0.37120(17) 0.35119(15) 0.1018(10) Uani 1 1 d . . . C14F C 0.5629(2) 0.16188(14) 0.37306(14) 0.0946(9) Uani 1 1 d . . . C15D C 0.74925(19) 0.34565(16) 0.15426(15) 0.1038(10) Uani 1 1 d . . . H15D H 0.7778 0.3541 0.1096 0.125 Uiso 1 1 calc R . . C15E C 0.39550(19) 0.36036(18) 0.42524(16) 0.1218(12) Uani 1 1 d . . . H15E H 0.3339 0.3552 0.4466 0.146 Uiso 1 1 calc R . . C15F C 0.6462(2) 0.15042(16) 0.42358(14) 0.1125(12) Uani 1 1 d . . . H15F H 0.6447 0.1051 0.4516 0.135 Uiso 1 1 calc R . . C16D C 0.81221(17) 0.35174(15) 0.21859(15) 0.0903(9) Uani 1 1 d . . . C16E C 0.4835(2) 0.35630(16) 0.47183(14) 0.1016(10) Uani 1 1 d . . . C16F C 0.7297(2) 0.20224(16) 0.43410(14) 0.1065(11) Uani 1 1 d . . . C17D C 0.9264(2) 0.36315(19) 0.21276(19) 0.1336(13) Uani 1 1 d . . . H17D H 0.9388 0.3687 0.1604 0.160 Uiso 1 1 calc R . . C17E C 0.4774(2) 0.3497(2) 0.55633(16) 0.1463(15) Uani 1 1 d . . . H17E H 0.4064 0.3417 0.5674 0.176 Uiso 1 1 calc R . . C17F C 0.8239(3) 0.1753(2) 0.48271(18) 0.1715(17) Uani 1 1 d D . . H17F H 0.8067 0.1234 0.5028 0.206 Uiso 1 1 calc R . . C18D C 0.9725(2) 0.2915(2) 0.2386(3) 0.251(3) Uani 1 1 d . . . H18J H 1.0350 0.2851 0.2160 0.376 Uiso 1 1 calc R . . H18K H 0.9270 0.2459 0.2252 0.376 Uiso 1 1 calc R . . H18L H 0.9858 0.2959 0.2917 0.376 Uiso 1 1 calc R . . C18E C 0.5223(3) 0.42265(19) 0.59496(17) 0.1768(18) Uani 1 1 d . . . H18M H 0.5126 0.4208 0.6470 0.265 Uiso 1 1 calc R . . H18N H 0.4901 0.4681 0.5749 0.265 Uiso 1 1 calc R . . H18O H 0.5936 0.4270 0.5884 0.265 Uiso 1 1 calc R . . C18F C 0.8560(4) 0.2277(3) 0.5402(2) 0.357(3) Uani 1 1 d D . . H18P H 0.9084 0.2048 0.5712 0.535 Uiso 1 1 calc R . . H18Q H 0.7999 0.2389 0.5689 0.535 Uiso 1 1 calc R . . H18R H 0.8823 0.2763 0.5210 0.535 Uiso 1 1 calc R . . C19D C 0.9664(2) 0.4353(2) 0.2549(3) 0.246(2) Uani 1 1 d . . . H19J H 0.9712 0.4255 0.3070 0.368 Uiso 1 1 calc R . . H19K H 0.9218 0.4778 0.2453 0.368 Uiso 1 1 calc R . . H19L H 1.0326 0.4501 0.2401 0.368 Uiso 1 1 calc R . . C19E C 0.5372(4) 0.2807(2) 0.5826(2) 0.271(3) Uani 1 1 d . . . H19M H 0.6074 0.2905 0.5744 0.407 Uiso 1 1 calc R . . H19N H 0.5114 0.2326 0.5556 0.407 Uiso 1 1 calc R . . H19O H 0.5309 0.2749 0.6348 0.407 Uiso 1 1 calc R . . C19F C 0.9103(3) 0.1669(3) 0.4372(2) 0.272(3) Uani 1 1 d D . . H19P H 0.9463 0.2177 0.4353 0.407 Uiso 1 1 calc R . . H19Q H 0.8860 0.1481 0.3878 0.407 Uiso 1 1 calc R . . H19R H 0.9552 0.1293 0.4589 0.407 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 0.05887(6) 0.06430(6) 0.06517(6) 0.00285(5) 0.00725(5) 0.00200(5) O1A 0.0764(9) 0.1024(11) 0.0677(9) 0.0068(9) 0.0069(8) 0.0068(9) O1B 0.0906(11) 0.0951(11) 0.0913(11) 0.0095(10) -0.0004(9) 0.0309(9) O1C 0.0666(8) 0.0848(10) 0.0819(10) -0.0052(8) 0.0188(8) -0.0066(8) O2A 0.0581(8) 0.0808(10) 0.0820(10) 0.0098(8) 0.0078(8) -0.0004(7) O2B 0.0841(10) 0.0643(9) 0.0871(10) -0.0042(8) 0.0013(9) 0.0063(8) O2C 0.0637(8) 0.0897(10) 0.0840(10) -0.0130(9) 0.0092(8) -0.0100(8) N1A 0.0673(10) 0.0639(10) 0.0651(11) 0.0038(9) 0.0100(9) -0.0012(9) N2A 0.0710(11) 0.0706(11) 0.0616(11) 0.0027(9) 0.0070(9) 0.0010(9) C1A 0.0907(16) 0.0767(15) 0.0763(15) 0.0010(13) 0.0148(13) 0.0053(13) C2A 0.128(2) 0.0798(16) 0.0890(18) -0.0165(15) 0.0236(17) 0.0024(16) C3A 0.121(2) 0.0685(16) 0.122(2) 0.0117(16) 0.0320(18) 0.0255(15) C4A 0.1060(18) 0.0835(17) 0.0891(18) 0.0150(15) 0.0138(15) 0.0152(15) C5A 0.0664(13) 0.0595(13) 0.0788(15) 0.0080(12) 0.0165(12) 0.0057(11) C6A 0.0589(12) 0.0654(13) 0.0746(14) 0.0158(12) 0.0051(11) -0.0034(11) C7A 0.0851(16) 0.0858(17) 0.0984(18) 0.0188(15) -0.0068(15) 0.0041(14) C8A 0.1084(19) 0.109(2) 0.0925(18) 0.0144(16) -0.0255(16) -0.0032(17) C9A 0.117(2) 0.0979(18) 0.0794(17) -0.0101(15) -0.0053(16) -0.0095(16) C10A 0.0987(17) 0.0813(16) 0.0668(15) 0.0069(13) 0.0086(14) 0.0098(14) C11A 0.241(4) 0.145(3) 0.101(2) 0.021(2) -0.020(3) 0.047(3) C11B 0.092(3) 0.530(6) 0.404(5) 0.312(4) -0.033(3) -0.015(4) C11C 0.413(5) 0.329(5) 0.130(3) 0.065(3) -0.151(3) -0.180(4) C12A 0.467(7) 0.142(3) 0.082(2) 0.003(2) -0.010(4) -0.031(4) C12B 0.175(3) 0.214(4) 0.174(3) 0.068(3) -0.037(3) 0.010(3) C12C 0.215(4) 0.157(3) 0.250(4) -0.097(3) -0.068(3) -0.003(3) C13A 0.125(2) 0.110(2) 0.0868(18) 0.0085(17) 0.0145(17) 0.0179(18) C13B 0.115(2) 0.166(3) 0.147(3) 0.058(2) 0.008(2) 0.055(2) C13C 0.0968(18) 0.148(2) 0.119(2) -0.0342(19) -0.0012(17) -0.0375(17) C14A 0.0921(16) 0.0836(16) 0.0795(16) 0.0126(14) 0.0163(14) 0.0169(14) C14B 0.0858(17) 0.0996(18) 0.114(2) 0.0279(17) 0.0101(16) 0.0243(15) C14C 0.0757(14) 0.0785(15) 0.0930(17) 0.0063(14) -0.0066(14) -0.0009(13) C15A 0.0790(15) 0.120(2) 0.0860(17) 0.0069(16) 0.0241(14) 0.0125(15) C15B 0.124(2) 0.0903(18) 0.115(2) -0.0056(17) 0.0008(18) 0.0376(16) C15C 0.0702(14) 0.1106(19) 0.1021(19) -0.0030(16) 0.0215(14) -0.0129(14) C16A 0.0619(13) 0.0762(15) 0.1070(18) 0.0216(14) 0.0093(13) 0.0042(12) C16B 0.0991(17) 0.0771(16) 0.0986(18) 0.0028(15) 0.0177(15) 0.0127(14) C16C 0.0767(14) 0.0753(15) 0.0869(16) 0.0100(13) 0.0182(13) 0.0054(12) C17A 0.0857(18) 0.136(2) 0.148(3) 0.047(2) -0.0110(19) -0.0050(18) C17B 0.197(3) 0.113(2) 0.190(3) -0.0912(19) 0.021(3) -0.005(2) C17C 0.0924(16) 0.118(2) 0.0979(18) 0.0042(17) 0.0393(15) -0.0088(16) C18A 0.138(3) 0.167(4) 0.529(8) -0.009(5) -0.132(4) -0.002(3) C18B 0.523(6) 0.528(5) 0.223(4) -0.210(4) 0.182(4) -0.396(4) C18C 0.289(4) 0.180(3) 0.189(3) 0.025(3) 0.131(3) 0.126(3) C19A 0.096(2) 0.289(4) 0.434(6) 0.221(4) -0.092(3) -0.038(3) C19B 0.266(5) 0.540(7) 0.246(4) -0.254(4) 0.074(4) -0.045(5) C19C 0.168(3) 0.202(3) 0.100(2) 0.025(2) 0.051(2) 0.034(3) Er2 0.05392(5) 0.06675(6) 0.06778(6) 0.00108(5) 0.01432(5) -0.00028(5) O1D 0.0792(9) 0.0832(10) 0.0734(10) 0.0005(8) 0.0191(8) -0.0051(8) O1E 0.0584(8) 0.1040(11) 0.0876(10) -0.0054(9) 0.0174(8) 0.0078(8) O1F 0.0981(11) 0.0674(9) 0.0904(11) 0.0049(9) 0.0114(9) -0.0149(8) O2D 0.0639(8) 0.1029(11) 0.0909(11) -0.0038(9) 0.0288(8) 0.0071(8) O2E 0.0762(9) 0.1069(12) 0.0745(10) -0.0039(9) 0.0255(8) -0.0105(9) O2F 0.0992(11) 0.0780(10) 0.0978(12) 0.0083(9) -0.0108(10) 0.0111(9) N1B 0.0822(12) 0.0727(12) 0.0854(13) 0.0108(11) 0.0239(11) 0.0105(10) N2B 0.0691(11) 0.0774(12) 0.0940(13) -0.0064(11) 0.0181(10) 0.0048(10) C1B 0.132(2) 0.0765(16) 0.0885(18) 0.0161(15) 0.0289(16) 0.0224(16) C2B 0.191(3) 0.0965(19) 0.097(2) 0.0298(17) 0.036(2) 0.0548(19) C3B 0.180(3) 0.0749(18) 0.148(2) 0.0300(18) 0.074(2) -0.0063(19) C4B 0.144(2) 0.0752(18) 0.146(2) 0.0105(18) 0.053(2) 0.0100(18) C5B 0.0940(16) 0.0524(13) 0.1161(19) 0.0036(14) 0.0424(14) 0.0047(12) C6B 0.0669(13) 0.0667(14) 0.129(2) -0.0089(15) 0.0308(14) -0.0039(12) C7B 0.0840(17) 0.0879(18) 0.179(3) -0.0155(19) 0.0133(19) -0.0057(15) C8B 0.0781(17) 0.114(2) 0.199(3) -0.037(2) -0.015(2) -0.0092(16) C9B 0.0891(18) 0.116(2) 0.133(2) -0.0235(19) -0.0091(17) 0.0004(17) C10B 0.0824(16) 0.0949(18) 0.1081(19) -0.0096(16) -0.0061(15) 0.0014(14) C11D 0.527(6) 0.207(4) 0.229(3) 0.136(3) -0.231(4) -0.153(4) C11E 0.130(3) 0.273(5) 0.230(4) -0.015(4) -0.066(3) 0.062(3) C11F 0.262(3) 0.557(5) 0.266(4) -0.232(4) 0.098(3) -0.276(3) C12D 0.210(3) 0.231(4) 0.189(3) 0.056(3) -0.094(3) -0.082(3) C12E 0.109(3) 0.313(5) 0.284(5) -0.120(4) -0.045(3) 0.007(3) C12F 0.319(4) 0.502(6) 0.336(6) -0.177(5) 0.184(4) -0.293(3) C13D 0.172(3) 0.149(3) 0.0792(19) 0.0063(19) 0.001(2) -0.034(2) C13E 0.0541(15) 0.201(3) 0.188(3) -0.070(3) 0.0063(18) 0.0094(19) C13F 0.180(3) 0.150(2) 0.173(3) -0.016(2) 0.063(2) -0.090(2) C14D 0.1160(19) 0.0754(16) 0.0744(16) -0.0004(13) 0.0198(15) 0.0043(14) C14E 0.0623(14) 0.135(2) 0.1079(19) -0.0248(17) 0.0190(14) 0.0056(15) C14F 0.1174(19) 0.0775(16) 0.0892(17) -0.0124(14) 0.0330(15) -0.0182(15) C15D 0.1033(18) 0.118(2) 0.0949(18) -0.0030(17) 0.0456(15) -0.0058(16) C15E 0.0694(14) 0.170(3) 0.126(2) -0.035(2) 0.0460(15) -0.0220(17) C15F 0.165(3) 0.0874(18) 0.0839(18) 0.0163(16) 0.0037(19) -0.0027(19) C16D 0.0726(14) 0.0875(17) 0.1153(19) 0.0043(16) 0.0352(14) 0.0048(13) C16E 0.1046(17) 0.1137(19) 0.0866(16) -0.0238(15) 0.0431(14) -0.0290(15) C16F 0.152(2) 0.0867(18) 0.0790(17) -0.0039(15) -0.0072(18) 0.0244(18) C17D 0.0802(17) 0.164(3) 0.164(3) -0.001(2) 0.0559(17) 0.0129(19) C17E 0.121(2) 0.211(3) 0.109(2) -0.009(2) 0.0542(18) -0.031(2) C17F 0.232(4) 0.159(3) 0.119(3) -0.004(2) -0.041(3) 0.073(3) C18D 0.075(2) 0.196(4) 0.495(8) 0.044(5) 0.080(3) 0.035(2) C18E 0.261(4) 0.155(3) 0.114(2) -0.046(2) 0.051(3) -0.010(3) C18F 0.482(6) 0.351(6) 0.208(4) -0.105(4) -0.199(4) 0.216(5) C19D 0.096(2) 0.175(3) 0.463(7) -0.104(4) 0.101(3) -0.047(2) C19E 0.538(9) 0.177(4) 0.115(3) 0.033(3) 0.113(4) 0.018(5) C19F 0.205(4) 0.335(6) 0.258(5) -0.017(5) -0.113(3) 0.092(4) _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 O1B 2.2830(16) . ? Er1 O2C 2.2819(13) . ? Er1 O1C 2.2891(14) . ? Er1 O1A 2.2942(14) . ? Er1 O2B 2.2981(14) . ? Er1 O2A 2.3349(13) . ? Er1 N1A 2.5590(17) . ? Er1 N2A 2.5628(16) . ? O1A C14A 1.274(3) . ? O1B C14B 1.241(3) . ? O1C C16C 1.272(3) . ? O2A C16A 1.260(3) . ? O2B C16B 1.262(3) . ? O2C C14C 1.257(3) . ? N1A C1A 1.308(3) . ? N1A C5A 1.331(3) . ? N2A C6A 1.320(3) . ? N2A C10A 1.329(3) . ? C1A C2A 1.392(3) . ? C1A H1A 0.9300 . ? C2A C3A 1.341(3) . ? C2A H2A 0.9300 . ? C3A C4A 1.385(3) . ? C3A H3A 0.9300 . ? C4A C5A 1.379(3) . ? C4A H4A 0.9300 . ? C5A C6A 1.470(3) . ? C6A C7A 1.396(3) . ? C7A C8A 1.372(3) . ? C7A H7A 0.9300 . ? C8A C9A 1.352(4) . ? C8A H8A 0.9300 . ? C9A C10A 1.372(3) . ? C9A H9A 0.9300 . ? C10A H10A 0.9300 . ? C11A C13A 1.456(4) . ? C11A H11A 0.9600 . ? C11A H11B 0.9600 . ? C11A H11C 0.9600 . ? C11B C13B 1.361(5) . ? C11B H11D 0.9600 . ? C11B H11E 0.9600 . ? C11B H11F 0.9600 . ? C11C C13C 1.440(5) . ? C11C H11G 0.9600 . ? C11C H11H 0.9600 . ? C11C H11I 0.9600 . ? C12A C13A 1.464(4) . ? C12A H12A 0.9600 . ? C12A H12B 0.9600 . ? C12A H12C 0.9600 . ? C12B C13B 1.424(5) . ? C12B H12D 0.9600 . ? C12B H12E 0.9600 . ? C12B H12F 0.9600 . ? C12C C13C 1.466(4) . ? C12C H12G 0.9600 . ? C12C H12H 0.9600 . ? C12C H12I 0.9600 . ? C13A C14A 1.531(3) . ? C13A H13A 0.9800 . ? C13B C14B 1.526(4) . ? C13B H13B 0.9800 . ? C13C C14C 1.550(3) . ? C13C H13C 0.9800 . ? C14A C15A 1.364(3) . ? C14B C15B 1.390(4) . ? C14C C15C 1.388(3) . ? C15A C16A 1.369(3) . ? C15A H15A 0.9300 . ? C15B C16B 1.377(4) . ? C15B H15B 0.9300 . ? C15C C16C 1.376(3) . ? C15C H15C 0.9300 . ? C16A C17A 1.532(3) . ? C16B C17B 1.522(4) . ? C16C C17C 1.510(3) . ? C17A C18A 1.386(5) . ? C17A C19A 1.400(5) . ? C17A H17A 0.9800 . ? C17B C19B 1.324(6) . ? C17B C18B 1.257(5) . ? C17B H17B 0.9800 . ? C17C C19C 1.453(4) . ? C17C C18C 1.473(4) . ? C17C H17C 0.9800 . ? C18A H18A 0.9600 . ? C18A H18B 0.9600 . ? C18A H18C 0.9600 . ? C18B H18D 0.9600 . ? C18B H18E 0.9600 . ? C18B H18F 0.9600 . ? C18C H18G 0.9600 . ? C18C H18H 0.9600 . ? C18C H18I 0.9600 . ? C19A H19A 0.9600 . ? C19A H19B 0.9600 . ? C19A H19C 0.9600 . ? C19B H19D 0.9600 . ? C19B H19E 0.9600 . ? C19B H19F 0.9600 . ? C19C H19G 0.9600 . ? C19C H19H 0.9600 . ? C19C H19I 0.9600 . ? Er2 O1F 2.2708(14) . ? Er2 O1E 2.2701(14) . ? Er2 O2E 2.2789(15) . ? Er2 O2D 2.2853(14) . ? Er2 O2F 2.2887(16) . ? Er2 O1D 2.3127(14) . ? Er2 N1B 2.5364(18) . ? Er2 N2B 2.5584(17) . ? O1D C14D 1.270(3) . ? O1E C14E 1.262(3) . ? O1F C14F 1.260(3) . ? O2D C16D 1.248(3) . ? O2E C16E 1.254(3) . ? O2F C16F 1.243(3) . ? N1B C1B 1.327(3) . ? N1B C5B 1.332(3) . ? N2B C10B 1.340(3) . ? N2B C6B 1.343(3) . ? C1B C2B 1.387(4) . ? C1B H1B 0.9300 . ? C2B C3B 1.360(4) . ? C2B H2B 0.9300 . ? C3B C4B 1.342(4) . ? C3B H3B 0.9300 . ? C4B C5B 1.379(4) . ? C4B H4B 0.9300 . ? C5B C6B 1.461(4) . ? C6B C7B 1.394(3) . ? C7B C8B 1.356(4) . ? C7B H7B 0.9300 . ? C8B C9B 1.361(4) . ? C8B H8B 0.9300 . ? C9B C10B 1.366(3) . ? C9B H9B 0.9300 . ? C10B H10B 0.9300 . ? C11D C13D 1.418(5) . ? C11D H11J 0.9600 . ? C11D H11K 0.9600 . ? C11D H11L 0.9600 . ? C11E C13E 1.494(5) . ? C11E H11M 0.9600 . ? C11E H11N 0.9600 . ? C11E H11O 0.9600 . ? C11F C13F 1.308(5) . ? C11F H11P 0.9600 . ? C11F H11Q 0.9600 . ? C11F H11R 0.9600 . ? C12D C13D 1.370(5) . ? C12D H12J 0.9600 . ? C12D H12K 0.9600 . ? C12D H12L 0.9600 . ? C12E C13E 1.510(5) . ? C12E H12M 0.9600 . ? C12E H12N 0.9600 . ? C12E H12O 0.9600 . ? C12F C13F 1.315(6) . ? C12F H12P 0.9600 . ? C12F H12Q 0.9600 . ? C12F H12R 0.9600 . ? C13D C14D 1.519(4) . ? C13D H13D 0.9800 . ? C13E C14E 1.533(4) . ? C13E H13E 0.9800 . ? C13F C14F 1.537(4) . ? C13F H13F 0.9800 . ? C14D C15D 1.391(4) . ? C14E C15E 1.354(4) . ? C14F C15F 1.398(4) . ? C15D C16D 1.371(3) . ? C15D H15D 0.9300 . ? C15E C16E 1.386(4) . ? C15E H15E 0.9300 . ? C15F C16F 1.369(4) . ? C15F H15F 0.9300 . ? C16D C17D 1.526(3) . ? C16E C17E 1.542(4) . ? C16F C17F 1.560(4) . ? C17D C18D 1.451(5) . ? C17D C19D 1.457(5) . ? C17D H17D 0.9800 . ? C17E C18E 1.459(4) . ? C17E C19E 1.505(6) . ? C17E H17E 0.9800 . ? C17F C18F 1.360(5) . ? C17F C19F 1.469(6) . ? C17F H17F 0.9800 . ? C18D H18J 0.9600 . ? C18D H18K 0.9600 . ? C18D H18L 0.9600 . ? C18E H18M 0.9600 . ? C18E H18N 0.9600 . ? C18E H18O 0.9600 . ? C18F H18P 0.9600 . ? C18F H18Q 0.9600 . ? C18F H18R 0.9600 . ? C19D H19J 0.9600 . ? C19D H19K 0.9600 . ? C19D H19L 0.9600 . ? C19E H19M 0.9600 . ? C19E H19N 0.9600 . ? C19E H19O 0.9600 . ? C19F H19P 0.9600 . ? C19F H19Q 0.9600 . ? C19F H19R 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 O1B Er1 O2C 81.06(5) . . ? O1B Er1 O1C 83.43(5) . . ? O2C Er1 O1C 74.18(5) . . ? O1B Er1 O1A 76.64(6) . . ? O2C Er1 O1A 77.66(5) . . ? O1C Er1 O1A 147.61(5) . . ? O1B Er1 O2B 73.59(5) . . ? O2C Er1 O2B 144.53(5) . . ? O1C Er1 O2B 78.57(5) . . ? O1A Er1 O2B 118.67(5) . . ? O1B Er1 O2A 118.16(5) . . ? O2C Er1 O2A 138.33(5) . . ? O1C Er1 O2A 140.00(5) . . ? O1A Er1 O2A 72.39(5) . . ? O2B Er1 O2A 76.59(5) . . ? O1B Er1 N1A 149.21(5) . . ? O2C Er1 N1A 73.01(5) . . ? O1C Er1 N1A 104.61(5) . . ? O1A Er1 N1A 81.77(5) . . ? O2B Er1 N1A 136.84(5) . . ? O2A Er1 N1A 74.57(5) . . ? O1B Er1 N2A 146.19(6) . . ? O2C Er1 N2A 112.81(5) . . ? O1C Er1 N2A 72.04(5) . . ? O1A Er1 N2A 135.12(5) . . ? O2B Er1 N2A 78.92(5) . . ? O2A Er1 N2A 72.77(5) . . ? N1A Er1 N2A 62.26(5) . . ? C14A O1A Er1 136.09(14) . . ? C14B O1B Er1 133.36(16) . . ? C16C O1C Er1 135.44(14) . . ? C16A O2A Er1 133.83(13) . . ? C16B O2B Er1 134.11(14) . . ? C14C O2C Er1 134.59(14) . . ? C1A N1A C5A 118.27(18) . . ? C1A N1A Er1 119.98(14) . . ? C5A N1A Er1 121.42(13) . . ? C6A N2A C10A 119.10(18) . . ? C6A N2A Er1 121.48(13) . . ? C10A N2A Er1 119.09(14) . . ? N1A C1A C2A 123.0(2) . . ? N1A C1A H1A 118.5 . . ? C2A C1A H1A 118.5 . . ? C3A C2A C1A 119.1(2) . . ? C3A C2A H2A 120.5 . . ? C1A C2A H2A 120.5 . . ? C2A C3A C4A 118.7(2) . . ? C2A C3A H3A 120.6 . . ? C4A C3A H3A 120.6 . . ? C5A C4A C3A 118.8(2) . . ? C5A C4A H4A 120.6 . . ? C3A C4A H4A 120.6 . . ? N1A C5A C4A 122.1(2) . . ? N1A C5A C6A 116.25(18) . . ? C4A C5A C6A 121.7(2) . . ? N2A C6A C7A 120.8(2) . . ? N2A C6A C5A 116.47(18) . . ? C7A C6A C5A 122.6(2) . . ? C8A C7A C6A 119.4(2) . . ? C8A C7A H7A 120.3 . . ? C6A C7A H7A 120.3 . . ? C9A C8A C7A 119.0(2) . . ? C9A C8A H8A 120.5 . . ? C7A C8A H8A 120.5 . . ? C8A C9A C10A 119.0(2) . . ? C8A C9A H9A 120.5 . . ? C10A C9A H9A 120.5 . . ? N2A C10A C9A 122.7(2) . . ? N2A C10A H10A 118.7 . . ? C9A C10A H10A 118.7 . . ? C13A C11A H11A 109.5 . . ? C13A C11A H11B 109.5 . . ? H11A C11A H11B 109.5 . . ? C13A C11A H11C 109.5 . . ? H11A C11A H11C 109.5 . . ? H11B C11A H11C 109.5 . . ? C13B C11B H11D 109.5 . . ? C13B C11B H11E 109.5 . . ? H11D C11B H11E 109.5 . . ? C13B C11B H11F 109.5 . . ? H11D C11B H11F 109.5 . . ? H11E C11B H11F 109.5 . . ? C13C C11C H11G 109.5 . . ? C13C C11C H11H 109.5 . . ? H11G C11C H11H 109.5 . . ? C13C C11C H11I 109.5 . . ? H11G C11C H11I 109.5 . . ? H11H C11C H11I 109.5 . . ? C13A C12A H12A 109.5 . . ? C13A C12A H12B 109.5 . . ? H12A C12A H12B 109.5 . . ? C13A C12A H12C 109.5 . . ? H12A C12A H12C 109.5 . . ? H12B C12A H12C 109.5 . . ? C13B C12B H12D 109.5 . . ? C13B C12B H12E 109.5 . . ? H12D C12B H12E 109.5 . . ? C13B C12B H12F 109.5 . . ? H12D C12B H12F 109.5 . . ? H12E C12B H12F 109.5 . . ? C13C C12C H12G 109.5 . . ? C13C C12C H12H 109.5 . . ? H12G C12C H12H 109.5 . . ? C13C C12C H12I 109.5 . . ? H12G C12C H12I 109.5 . . ? H12H C12C H12I 109.5 . . ? C11A C13A C12A 111.3(3) . . ? C11A C13A C14A 110.5(2) . . ? C12A C13A C14A 111.4(2) . . ? C11A C13A H13A 107.8 . . ? C12A C13A H13A 107.8 . . ? C14A C13A H13A 107.8 . . ? C11B C13B C12B 114.1(3) . . ? C11B C13B C14B 111.9(3) . . ? C12B C13B C14B 112.2(3) . . ? C11B C13B H13B 106.0 . . ? C12B C13B H13B 106.0 . . ? C14B C13B H13B 106.0 . . ? C11C C13C C12C 110.2(3) . . ? C11C C13C C14C 110.9(3) . . ? C12C C13C C14C 110.2(2) . . ? C11C C13C H13C 108.5 . . ? C12C C13C H13C 108.5 . . ? C14C C13C H13C 108.5 . . ? O1A C14A C15A 124.7(2) . . ? O1A C14A C13A 116.0(2) . . ? C15A C14A C13A 119.3(2) . . ? O1B C14B C15B 124.7(2) . . ? O1B C14B C13B 116.7(2) . . ? C15B C14B C13B 118.6(2) . . ? O2C C14C C15C 125.7(2) . . ? O2C C14C C13C 116.0(2) . . ? C15C C14C C13C 118.4(2) . . ? C14A C15A C16A 124.0(2) . . ? C14A C15A H15A 118.0 . . ? C16A C15A H15A 118.0 . . ? C16B C15B C14B 125.1(2) . . ? C16B C15B H15B 117.5 . . ? C14B C15B H15B 117.5 . . ? C16C C15C C14C 124.3(2) . . ? C16C C15C H15C 117.8 . . ? C14C C15C H15C 117.8 . . ? O2A C16A C15A 125.7(2) . . ? O2A C16A C17A 117.5(2) . . ? C15A C16A C17A 116.8(2) . . ? O2B C16B C15B 123.4(2) . . ? O2B C16B C17B 116.6(2) . . ? C15B C16B C17B 119.9(2) . . ? O1C C16C C15C 124.1(2) . . ? O1C C16C C17C 116.8(2) . . ? C15C C16C C17C 119.0(2) . . ? C18A C17A C19A 107.9(3) . . ? C18A C17A C16A 112.5(3) . . ? C19A C17A C16A 111.4(2) . . ? C18A C17A H17A 108.3 . . ? C19A C17A H17A 108.3 . . ? C16A C17A H17A 108.3 . . ? C19B C17B C18B 124.8(4) . . ? C19B C17B C16B 117.0(3) . . ? C18B C17B C16B 117.9(3) . . ? C19B C17B H17B 91.8 . . ? C18B C17B H17B 91.8 . . ? C16B C17B H17B 91.8 . . ? C19C C17C C18C 115.1(3) . . ? C19C C17C C16C 111.5(2) . . ? C18C C17C C16C 109.7(2) . . ? C19C C17C H17C 106.7 . . ? C18C C17C H17C 106.7 . . ? C16C C17C H17C 106.7 . . ? C17A C18A H18A 109.5 . . ? C17A C18A H18B 109.5 . . ? H18A C18A H18B 109.5 . . ? C17A C18A H18C 109.5 . . ? H18A C18A H18C 109.5 . . ? H18B C18A H18C 109.5 . . ? C17B C18B H18D 109.5 . . ? C17B C18B H18E 109.5 . . ? H18D C18B H18E 109.5 . . ? C17B C18B H18F 109.5 . . ? H18D C18B H18F 109.5 . . ? H18E C18B H18F 109.5 . . ? C17C C18C H18G 109.5 . . ? C17C C18C H18H 109.5 . . ? H18G C18C H18H 109.5 . . ? C17C C18C H18I 109.5 . . ? H18G C18C H18I 109.5 . . ? H18H C18C H18I 109.5 . . ? C17A C19A H19A 109.5 . . ? C17A C19A H19B 109.5 . . ? H19A C19A H19B 109.5 . . ? C17A C19A H19C 109.5 . . ? H19A C19A H19C 109.5 . . ? H19B C19A H19C 109.5 . . ? C17B C19B H19D 109.5 . . ? C17B C19B H19E 109.5 . . ? H19D C19B H19E 109.5 . . ? C17B C19B H19F 109.5 . . ? H19D C19B H19F 109.5 . . ? H19E C19B H19F 109.5 . . ? C17C C19C H19G 109.5 . . ? C17C C19C H19H 109.5 . . ? H19G C19C H19H 109.5 . . ? C17C C19C H19I 109.5 . . ? H19G C19C H19I 109.5 . . ? H19H C19C H19I 109.5 . . ? O1F Er2 O1E 81.33(5) . . ? O1F Er2 O2E 84.02(5) . . ? O1E Er2 O2E 73.77(5) . . ? O1F Er2 O2D 114.19(6) . . ? O1E Er2 O2D 141.26(6) . . ? O2E Er2 O2D 139.91(5) . . ? O1F Er2 O2F 73.75(5) . . ? O1E Er2 O2F 144.13(6) . . ? O2E Er2 O2F 78.27(6) . . ? O2D Er2 O2F 73.79(6) . . ? O1F Er2 O1D 77.92(5) . . ? O1E Er2 O1D 76.72(5) . . ? O2E Er2 O1D 147.32(5) . . ? O2D Er2 O1D 72.75(5) . . ? O2F Er2 O1D 121.21(5) . . ? O1F Er2 N1B 150.04(5) . . ? O1E Er2 N1B 75.18(6) . . ? O2E Er2 N1B 106.49(6) . . ? O2D Er2 N1B 75.96(6) . . ? O2F Er2 N1B 135.28(6) . . ? O1D Er2 N1B 78.78(5) . . ? O1F Er2 N2B 146.66(6) . . ? O1E Er2 N2B 112.84(6) . . ? O2E Er2 N2B 72.34(6) . . ? O2D Er2 N2B 74.36(6) . . ? O2F Er2 N2B 78.57(6) . . ? O1D Er2 N2B 133.53(6) . . ? N1B Er2 N2B 61.94(6) . . ? C14D O1D Er2 135.47(14) . . ? C14E O1E Er2 133.27(16) . . ? C14F O1F Er2 134.09(14) . . ? C16D O2D Er2 136.49(14) . . ? C16E O2E Er2 134.17(15) . . ? C16F O2F Er2 134.94(17) . . ? C1B N1B C5B 117.6(2) . . ? C1B N1B Er2 119.10(14) . . ? C5B N1B Er2 122.15(15) . . ? C10B N2B C6B 118.81(19) . . ? C10B N2B Er2 119.99(15) . . ? C6B N2B Er2 120.84(15) . . ? N1B C1B C2B 123.2(2) . . ? N1B C1B H1B 118.4 . . ? C2B C1B H1B 118.4 . . ? C3B C2B C1B 117.4(3) . . ? C3B C2B H2B 121.3 . . ? C1B C2B H2B 121.3 . . ? C4B C3B C2B 120.3(3) . . ? C4B C3B H3B 119.8 . . ? C2B C3B H3B 119.8 . . ? C3B C4B C5B 119.3(3) . . ? C3B C4B H4B 120.3 . . ? C5B C4B H4B 120.3 . . ? N1B C5B C4B 122.0(2) . . ? N1B C5B C6B 115.0(2) . . ? C4B C5B C6B 122.9(2) . . ? N2B C6B C7B 119.8(2) . . ? N2B C6B C5B 116.31(19) . . ? C7B C6B C5B 123.9(2) . . ? C8B C7B C6B 119.6(3) . . ? C8B C7B H7B 120.2 . . ? C6B C7B H7B 120.2 . . ? C7B C8B C9B 120.9(3) . . ? C7B C8B H8B 119.6 . . ? C9B C8B H8B 119.6 . . ? C8B C9B C10B 117.2(3) . . ? C8B C9B H9B 121.4 . . ? C10B C9B H9B 121.4 . . ? N2B C10B C9B 123.6(2) . . ? N2B C10B H10B 118.2 . . ? C9B C10B H10B 118.2 . . ? C13D C11D H11J 109.5 . . ? C13D C11D H11K 109.5 . . ? H11J C11D H11K 109.5 . . ? C13D C11D H11L 109.5 . . ? H11J C11D H11L 109.5 . . ? H11K C11D H11L 109.5 . . ? C13E C11E H11M 109.5 . . ? C13E C11E H11N 109.5 . . ? H11M C11E H11N 109.5 . . ? C13E C11E H11O 109.5 . . ? H11M C11E H11O 109.5 . . ? H11N C11E H11O 109.5 . . ? C13F C11F H11P 109.5 . . ? C13F C11F H11Q 109.5 . . ? H11P C11F H11Q 109.5 . . ? C13F C11F H11R 109.5 . . ? H11P C11F H11R 109.5 . . ? H11Q C11F H11R 109.5 . . ? C13D C12D H12J 109.5 . . ? C13D C12D H12K 109.5 . . ? H12J C12D H12K 109.5 . . ? C13D C12D H12L 109.5 . . ? H12J C12D H12L 109.5 . . ? H12K C12D H12L 109.5 . . ? C13E C12E H12M 109.5 . . ? C13E C12E H12N 109.5 . . ? H12M C12E H12N 109.5 . . ? C13E C12E H12O 109.5 . . ? H12M C12E H12O 109.5 . . ? H12N C12E H12O 109.5 . . ? C13F C12F H12P 109.5 . . ? C13F C12F H12Q 109.5 . . ? H12P C12F H12Q 109.5 . . ? C13F C12F H12R 109.5 . . ? H12P C12F H12R 109.5 . . ? H12Q C12F H12R 109.5 . . ? C12D C13D C11D 120.2(3) . . ? C12D C13D C14D 116.5(3) . . ? C11D C13D C14D 114.8(3) . . ? C12D C13D H13D 99.8 . . ? C11D C13D H13D 99.8 . . ? C14D C13D H13D 99.8 . . ? C11E C13E C12E 109.2(3) . . ? C11E C13E C14E 110.9(2) . . ? C12E C13E C14E 107.4(3) . . ? C11E C13E H13E 109.8 . . ? C12E C13E H13E 109.8 . . ? C14E C13E H13E 109.8 . . ? C11F C13F C12F 119.4(4) . . ? C11F C13F C14F 116.9(3) . . ? C12F C13F C14F 113.0(3) . . ? C11F C13F H13F 101.0 . . ? C12F C13F H13F 101.0 . . ? C14F C13F H13F 101.0 . . ? O1D C14D C15D 123.5(2) . . ? O1D C14D C13D 115.1(2) . . ? C15D C14D C13D 121.4(2) . . ? O1E C14E C15E 124.4(2) . . ? O1E C14E C13E 115.6(2) . . ? C15E C14E C13E 120.0(2) . . ? O1F C14F C15F 124.5(2) . . ? O1F C14F C13F 115.6(2) . . ? C15F C14F C13F 120.0(2) . . ? C16D C15D C14D 123.9(2) . . ? C16D C15D H15D 118.0 . . ? C14D C15D H15D 118.0 . . ? C14E C15E C16E 125.2(2) . . ? C14E C15E H15E 117.4 . . ? C16E C15E H15E 117.4 . . ? C16F C15F C14F 123.6(3) . . ? C16F C15F H15F 118.2 . . ? C14F C15F H15F 118.2 . . ? O2D C16D C15D 125.5(2) . . ? O2D C16D C17D 116.0(2) . . ? C15D C16D C17D 118.5(3) . . ? O2E C16E C15E 123.8(2) . . ? O2E C16E C17E 116.0(2) . . ? C15E C16E C17E 120.2(2) . . ? O2F C16F C15F 125.4(3) . . ? O2F C16F C17F 116.7(3) . . ? C15F C16F C17F 117.9(3) . . ? C18D C17D C19D 113.0(3) . . ? C18D C17D C16D 107.4(3) . . ? C19D C17D C16D 110.3(3) . . ? C18D C17D H17D 108.7 . . ? C19D C17D H17D 108.7 . . ? C16D C17D H17D 108.7 . . ? C18E C17E C19E 108.3(3) . . ? C18E C17E C16E 109.5(3) . . ? C19E C17E C16E 109.3(3) . . ? C18E C17E H17E 109.9 . . ? C19E C17E H17E 109.9 . . ? C16E C17E H17E 109.9 . . ? C18F C17F C19F 106.6(4) . . ? C18F C17F C16F 113.7(3) . . ? C19F C17F C16F 110.2(3) . . ? C18F C17F H17F 108.7 . . ? C19F C17F H17F 108.7 . . ? C16F C17F H17F 108.7 . . ? C17D C18D H18J 109.5 . . ? C17D C18D H18K 109.5 . . ? H18J C18D H18K 109.5 . . ? C17D C18D H18L 109.5 . . ? H18J C18D H18L 109.5 . . ? H18K C18D H18L 109.5 . . ? C17E C18E H18M 109.5 . . ? C17E C18E H18N 109.5 . . ? H18M C18E H18N 109.5 . . ? C17E C18E H18O 109.5 . . ? H18M C18E H18O 109.5 . . ? H18N C18E H18O 109.5 . . ? C17F C18F H18P 109.5 . . ? C17F C18F H18Q 109.5 . . ? H18P C18F H18Q 109.5 . . ? C17F C18F H18R 109.5 . . ? H18P C18F H18R 109.5 . . ? H18Q C18F H18R 109.5 . . ? C17D C19D H19J 109.5 . . ? C17D C19D H19K 109.5 . . ? H19J C19D H19K 109.5 . . ? C17D C19D H19L 109.5 . . ? H19J C19D H19L 109.5 . . ? H19K C19D H19L 109.5 . . ? C17E C19E H19M 109.5 . . ? C17E C19E H19N 109.5 . . ? H19M C19E H19N 109.5 . . ? C17E C19E H19O 109.5 . . ? H19M C19E H19O 109.5 . . ? H19N C19E H19O 109.5 . . ? C17F C19F H19P 109.5 . . ? C17F C19F H19Q 109.5 . . ? H19P C19F H19Q 109.5 . . ? C17F C19F H19R 109.5 . . ? H19P C19F H19R 109.5 . . ? H19Q C19F H19R 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1B Er1 O1A C14A 142.0(2) . . . . ? O2C Er1 O1A C14A -134.4(2) . . . . ? O1C Er1 O1A C14A -164.45(19) . . . . ? O2B Er1 O1A C14A 79.4(2) . . . . ? O2A Er1 O1A C14A 16.2(2) . . . . ? N1A Er1 O1A C14A -60.1(2) . . . . ? N2A Er1 O1A C14A -24.4(2) . . . . ? O2C Er1 O1B C14B 129.7(2) . . . . ? O1C Er1 O1B C14B 54.8(2) . . . . ? O1A Er1 O1B C14B -150.9(2) . . . . ? O2B Er1 O1B C14B -25.2(2) . . . . ? O2A Er1 O1B C14B -89.6(2) . . . . ? N1A Er1 O1B C14B 162.4(2) . . . . ? N2A Er1 O1B C14B 11.7(3) . . . . ? O1B Er1 O1C C16C 70.4(2) . . . . ? O2C Er1 O1C C16C -12.2(2) . . . . ? O1A Er1 O1C C16C 18.4(3) . . . . ? O2B Er1 O1C C16C 144.9(2) . . . . ? O2A Er1 O1C C16C -162.62(18) . . . . ? N1A Er1 O1C C16C -79.3(2) . . . . ? N2A Er1 O1C C16C -133.2(2) . . . . ? O1B Er1 O2A C16A -82.7(2) . . . . ? O2C Er1 O2A C16A 27.0(2) . . . . ? O1C Er1 O2A C16A 161.46(18) . . . . ? O1A Er1 O2A C16A -19.11(19) . . . . ? O2B Er1 O2A C16A -145.5(2) . . . . ? N1A Er1 O2A C16A 67.0(2) . . . . ? N2A Er1 O2A C16A 132.2(2) . . . . ? O1B Er1 O2B C16B 22.3(2) . . . . ? O2C Er1 O2B C16B -23.9(3) . . . . ? O1C Er1 O2B C16B -64.2(2) . . . . ? O1A Er1 O2B C16B 86.4(2) . . . . ? O2A Er1 O2B C16B 147.4(2) . . . . ? N1A Er1 O2B C16B -163.4(2) . . . . ? N2A Er1 O2B C16B -137.9(2) . . . . ? O1B Er1 O2C C14C -72.4(2) . . . . ? O1C Er1 O2C C14C 13.3(2) . . . . ? O1A Er1 O2C C14C -150.5(2) . . . . ? O2B Er1 O2C C14C -27.9(2) . . . . ? O2A Er1 O2C C14C 164.81(19) . . . . ? N1A Er1 O2C C14C 124.4(2) . . . . ? N2A Er1 O2C C14C 75.4(2) . . . . ? O1B Er1 N1A C1A 12.7(2) . . . . ? O2C Er1 N1A C1A 46.63(16) . . . . ? O1C Er1 N1A C1A 114.66(16) . . . . ? O1A Er1 N1A C1A -32.91(16) . . . . ? O2B Er1 N1A C1A -156.57(15) . . . . ? O2A Er1 N1A C1A -106.82(16) . . . . ? N2A Er1 N1A C1A 174.85(17) . . . . ? O1B Er1 N1A C5A -173.88(14) . . . . ? O2C Er1 N1A C5A -140.00(16) . . . . ? O1C Er1 N1A C5A -71.97(16) . . . . ? O1A Er1 N1A C5A 140.46(16) . . . . ? O2B Er1 N1A C5A 16.80(19) . . . . ? O2A Er1 N1A C5A 66.55(15) . . . . ? N2A Er1 N1A C5A -11.78(14) . . . . ? O1B Er1 N2A C6A 176.11(13) . . . . ? O2C Er1 N2A C6A 67.14(16) . . . . ? O1C Er1 N2A C6A 130.57(16) . . . . ? O1A Er1 N2A C6A -28.24(18) . . . . ? O2B Er1 N2A C6A -147.98(16) . . . . ? O2A Er1 N2A C6A -68.75(15) . . . . ? N1A Er1 N2A C6A 12.54(14) . . . . ? O1B Er1 N2A C10A -10.6(2) . . . . ? O2C Er1 N2A C10A -119.59(16) . . . . ? O1C Er1 N2A C10A -56.16(16) . . . . ? O1A Er1 N2A C10A 145.02(15) . . . . ? O2B Er1 N2A C10A 25.28(16) . . . . ? O2A Er1 N2A C10A 104.52(16) . . . . ? N1A Er1 N2A C10A -174.20(17) . . . . ? C5A N1A C1A C2A -1.2(3) . . . . ? Er1 N1A C1A C2A 172.36(17) . . . . ? N1A C1A C2A C3A -0.7(4) . . . . ? C1A C2A C3A C4A 1.2(4) . . . . ? C2A C3A C4A C5A 0.1(4) . . . . ? C1A N1A C5A C4A 2.5(3) . . . . ? Er1 N1A C5A C4A -170.93(17) . . . . ? C1A N1A C5A C6A -175.85(19) . . . . ? Er1 N1A C5A C6A 10.7(2) . . . . ? C3A C4A C5A N1A -2.0(4) . . . . ? C3A C4A C5A C6A 176.3(2) . . . . ? C10A N2A C6A C7A -2.0(3) . . . . ? Er1 N2A C6A C7A 171.27(16) . . . . ? C10A N2A C6A C5A 174.18(19) . . . . ? Er1 N2A C6A C5A -12.6(2) . . . . ? N1A C5A C6A N2A 1.2(3) . . . . ? C4A C5A C6A N2A -177.2(2) . . . . ? N1A C5A C6A C7A 177.3(2) . . . . ? C4A C5A C6A C7A -1.1(3) . . . . ? N2A C6A C7A C8A 0.3(3) . . . . ? C5A C6A C7A C8A -175.6(2) . . . . ? C6A C7A C8A C9A 1.2(4) . . . . ? C7A C8A C9A C10A -1.0(4) . . . . ? C6A N2A C10A C9A 2.2(3) . . . . ? Er1 N2A C10A C9A -171.21(18) . . . . ? C8A C9A C10A N2A -0.7(4) . . . . ? Er1 O1A C14A C15A -10.0(4) . . . . ? Er1 O1A C14A C13A 170.49(15) . . . . ? C11A C13A C14A O1A 63.5(3) . . . . ? C12A C13A C14A O1A -60.8(3) . . . . ? C11A C13A C14A C15A -116.0(3) . . . . ? C12A C13A C14A C15A 119.7(3) . . . . ? Er1 O1B C14B C15B 21.6(4) . . . . ? Er1 O1B C14B C13B -160.78(18) . . . . ? C11B C13B C14B O1B 74.6(4) . . . . ? C12B C13B C14B O1B -55.2(4) . . . . ? C11B C13B C14B C15B -107.6(4) . . . . ? C12B C13B C14B C15B 122.6(3) . . . . ? Er1 O2C C14C C15C -10.1(4) . . . . ? Er1 O2C C14C C13C 170.03(16) . . . . ? C11C C13C C14C O2C -52.4(3) . . . . ? C12C C13C C14C O2C 69.9(3) . . . . ? C11C C13C C14C C15C 127.7(3) . . . . ? C12C C13C C14C C15C -110.0(3) . . . . ? O1A C14A C15A C16A -4.1(4) . . . . ? C13A C14A C15A C16A 175.4(2) . . . . ? O1B C14B C15B C16B -0.6(5) . . . . ? C13B C14B C15B C16B -178.2(3) . . . . ? O2C C14C C15C C16C -2.3(4) . . . . ? C13C C14C C15C C16C 177.6(2) . . . . ? Er1 O2A C16A C15A 16.3(4) . . . . ? Er1 O2A C16A C17A -165.09(16) . . . . ? C14A C15A C16A O2A 0.7(4) . . . . ? C14A C15A C16A C17A -177.9(2) . . . . ? Er1 O2B C16B C15B -15.4(4) . . . . ? Er1 O2B C16B C17B 163.11(18) . . . . ? C14B C15B C16B O2B -2.4(4) . . . . ? C14B C15B C16B C17B 179.1(3) . . . . ? Er1 O1C C16C C15C 7.6(4) . . . . ? Er1 O1C C16C C17C -173.45(15) . . . . ? C14C C15C C16C O1C 3.5(4) . . . . ? C14C C15C C16C C17C -175.4(2) . . . . ? O2A C16A C17A C18A -64.6(4) . . . . ? C15A C16A C17A C18A 114.1(4) . . . . ? O2A C16A C17A C19A 56.7(4) . . . . ? C15A C16A C17A C19A -124.6(3) . . . . ? O2B C16B C17B C19B -120.3(4) . . . . ? C15B C16B C17B C19B 58.3(4) . . . . ? O2B C16B C17B C18B 65.6(4) . . . . ? C15B C16B C17B C18B -115.8(4) . . . . ? O1C C16C C17C C19C -52.3(3) . . . . ? C15C C16C C17C C19C 126.7(3) . . . . ? O1C C16C C17C C18C 76.3(3) . . . . ? C15C C16C C17C C18C -104.6(3) . . . . ? O1F Er2 O1D C14D -136.9(2) . . . . ? O1E Er2 O1D C14D 139.3(2) . . . . ? O2E Er2 O1D C14D 165.19(19) . . . . ? O2D Er2 O1D C14D -16.5(2) . . . . ? O2F Er2 O1D C14D -74.5(2) . . . . ? N1B Er2 O1D C14D 62.1(2) . . . . ? N2B Er2 O1D C14D 30.3(2) . . . . ? O1F Er2 O1E C14E 61.4(2) . . . . ? O2E Er2 O1E C14E -24.8(2) . . . . ? O2D Er2 O1E C14E 179.61(19) . . . . ? O2F Er2 O1E C14E 15.4(3) . . . . ? O1D Er2 O1E C14E 141.0(2) . . . . ? N1B Er2 O1E C14E -137.3(2) . . . . ? N2B Er2 O1E C14E -87.1(2) . . . . ? O1E Er2 O1F C14F -132.6(2) . . . . ? O2E Er2 O1F C14F -58.1(2) . . . . ? O2D Er2 O1F C14F 84.6(2) . . . . ? O2F Er2 O1F C14F 21.4(2) . . . . ? O1D Er2 O1F C14F 149.3(2) . . . . ? N1B Er2 O1F C14F -171.1(2) . . . . ? N2B Er2 O1F C14F -13.7(3) . . . . ? O1F Er2 O2D C16D 79.3(2) . . . . ? O1E Er2 O2D C16D -27.9(3) . . . . ? O2E Er2 O2D C16D -169.8(2) . . . . ? O2F Er2 O2D C16D 142.6(2) . . . . ? O1D Er2 O2D C16D 11.6(2) . . . . ? N1B Er2 O2D C16D -70.8(2) . . . . ? N2B Er2 O2D C16D -135.1(2) . . . . ? O1F Er2 O2E C16E -62.5(2) . . . . ? O1E Er2 O2E C16E 20.2(2) . . . . ? O2D Er2 O2E C16E 176.5(2) . . . . ? O2F Er2 O2E C16E -137.1(2) . . . . ? O1D Er2 O2E C16E -6.1(3) . . . . ? N1B Er2 O2E C16E 88.8(2) . . . . ? N2B Er2 O2E C16E 141.3(2) . . . . ? O1F Er2 O2F C16F -15.5(2) . . . . ? O1E Er2 O2F C16F 32.4(3) . . . . ? O2E Er2 O2F C16F 71.6(2) . . . . ? O2D Er2 O2F C16F -137.5(2) . . . . ? O1D Er2 O2F C16F -79.9(2) . . . . ? N1B Er2 O2F C16F 173.3(2) . . . . ? N2B Er2 O2F C16F 145.7(2) . . . . ? O1F Er2 N1B C1B -9.0(2) . . . . ? O1E Er2 N1B C1B -48.52(18) . . . . ? O2E Er2 N1B C1B -116.21(18) . . . . ? O2D Er2 N1B C1B 105.35(18) . . . . ? O2F Er2 N1B C1B 153.92(17) . . . . ? O1D Er2 N1B C1B 30.53(18) . . . . ? N2B Er2 N1B C1B -175.1(2) . . . . ? O1F Er2 N1B C5B -176.43(16) . . . . ? O1E Er2 N1B C5B 144.03(19) . . . . ? O2E Er2 N1B C5B 76.35(18) . . . . ? O2D Er2 N1B C5B -62.09(18) . . . . ? O2F Er2 N1B C5B -13.5(2) . . . . ? O1D Er2 N1B C5B -136.91(18) . . . . ? N2B Er2 N1B C5B 17.44(17) . . . . ? O1F Er2 N2B C10B 5.2(2) . . . . ? O1E Er2 N2B C10B 115.20(17) . . . . ? O2E Er2 N2B C10B 52.10(17) . . . . ? O2D Er2 N2B C10B -105.25(18) . . . . ? O2F Er2 N2B C10B -29.09(17) . . . . ? O1D Er2 N2B C10B -151.57(16) . . . . ? N1B Er2 N2B C10B 172.58(19) . . . . ? O1F Er2 N2B C6B 178.24(15) . . . . ? O1E Er2 N2B C6B -71.73(17) . . . . ? O2E Er2 N2B C6B -134.83(17) . . . . ? O2D Er2 N2B C6B 67.82(17) . . . . ? O2F Er2 N2B C6B 143.98(17) . . . . ? O1D Er2 N2B C6B 21.5(2) . . . . ? N1B Er2 N2B C6B -14.35(16) . . . . ? C5B N1B C1B C2B 2.8(4) . . . . ? Er2 N1B C1B C2B -165.2(2) . . . . ? N1B C1B C2B C3B -0.4(4) . . . . ? C1B C2B C3B C4B -2.4(5) . . . . ? C2B C3B C4B C5B 2.8(5) . . . . ? C1B N1B C5B C4B -2.5(4) . . . . ? Er2 N1B C5B C4B 165.2(2) . . . . ? C1B N1B C5B C6B 173.5(2) . . . . ? Er2 N1B C5B C6B -18.9(3) . . . . ? C3B C4B C5B N1B -0.3(4) . . . . ? C3B C4B C5B C6B -175.9(3) . . . . ? C10B N2B C6B C7B 1.6(3) . . . . ? Er2 N2B C6B C7B -171.59(18) . . . . ? C10B N2B C6B C5B -175.5(2) . . . . ? Er2 N2B C6B C5B 11.3(3) . . . . ? N1B C5B C6B N2B 4.6(3) . . . . ? C4B C5B C6B N2B -179.5(2) . . . . ? N1B C5B C6B C7B -172.4(2) . . . . ? C4B C5B C6B C7B 3.5(4) . . . . ? N2B C6B C7B C8B -2.5(4) . . . . ? C5B C6B C7B C8B 174.4(3) . . . . ? C6B C7B C8B C9B 1.6(4) . . . . ? C7B C8B C9B C10B 0.2(4) . . . . ? C6B N2B C10B C9B 0.2(4) . . . . ? Er2 N2B C10B C9B 173.4(2) . . . . ? C8B C9B C10B N2B -1.1(4) . . . . ? Er2 O1D C14D C15D 13.7(4) . . . . ? Er2 O1D C14D C13D -166.64(17) . . . . ? C12D C13D C14D O1D -30.4(4) . . . . ? C11D C13D C14D O1D 117.7(3) . . . . ? C12D C13D C14D C15D 149.3(3) . . . . ? C11D C13D C14D C15D -62.6(4) . . . . ? Er2 O1E C14E C15E 21.7(4) . . . . ? Er2 O1E C14E C13E -160.51(18) . . . . ? C11E C13E C14E O1E -55.3(4) . . . . ? C12E C13E C14E O1E 63.9(4) . . . . ? C11E C13E C14E C15E 122.6(3) . . . . ? C12E C13E C14E C15E -118.2(3) . . . . ? Er2 O1F C14F C15F -19.1(4) . . . . ? Er2 O1F C14F C13F 162.65(18) . . . . ? C11F C13F C14F O1F 47.2(4) . . . . ? C12F C13F C14F O1F -97.2(4) . . . . ? C11F C13F C14F C15F -131.1(4) . . . . ? C12F C13F C14F C15F 84.5(4) . . . . ? O1D C14D C15D C16D 3.0(4) . . . . ? C13D C14D C15D C16D -176.7(3) . . . . ? O1E C14E C15E C16E -0.2(5) . . . . ? C13E C14E C15E C16E -177.9(3) . . . . ? O1F C14F C15F C16F -0.4(4) . . . . ? C13F C14F C15F C16F 177.7(3) . . . . ? Er2 O2D C16D C15D -3.9(4) . . . . ? Er2 O2D C16D C17D 174.69(17) . . . . ? C14D C15D C16D O2D -7.9(4) . . . . ? C14D C15D C16D C17D 173.6(3) . . . . ? Er2 O2E C16E C15E -12.2(4) . . . . ? Er2 O2E C16E C17E 167.65(18) . . . . ? C14E C15E C16E O2E -4.5(5) . . . . ? C14E C15E C16E C17E 175.6(3) . . . . ? Er2 O2F C16F C15F 7.1(4) . . . . ? Er2 O2F C16F C17F -176.07(18) . . . . ? C14F C15F C16F O2F 6.3(5) . . . . ? C14F C15F C16F C17F -170.5(3) . . . . ? O2D C16D C17D C18D 68.2(4) . . . . ? C15D C16D C17D C18D -113.1(3) . . . . ? O2D C16D C17D C19D -55.3(4) . . . . ? C15D C16D C17D C19D 123.4(3) . . . . ? O2E C16E C17E C18E 67.2(3) . . . . ? C15E C16E C17E C18E -113.0(3) . . . . ? O2E C16E C17E C19E -51.3(4) . . . . ? C15E C16E C17E C19E 128.6(3) . . . . ? O2F C16F C17F C18F 57.5(4) . . . . ? C15F C16F C17F C18F -125.5(4) . . . . ? O2F C16F C17F C19F -62.1(4) . . . . ? C15F C16F C17F C19F 115.0(4) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.750 _refine_diff_density_min -0.415 _refine_diff_density_rms 0.073 _database_code_depnum_ccdc_archive 'CCDC 933415' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_jmgdh1 #TrackingRef 'jmgdh1_boa.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; Tris(2,6-dimethyl-3,5-heptanedionate) mono(bathophenanthroline)erbium(III) ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C51 H61 Er N2 O6' _chemical_formula_sum 'C51 H61 Er N2 O6' _chemical_formula_weight 965.28 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' O O 0.0106 0.0060 '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' Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.3822(4) _cell_length_b 15.6172(5) _cell_length_c 23.5197(6) _cell_angle_alpha 90.00 _cell_angle_beta 105.3801(14) _cell_angle_gamma 90.00 _cell_volume 5093.6(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 9199 _cell_measurement_theta_min 2.76 _cell_measurement_theta_max 24.56 _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.259 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1988 _exptl_absorpt_coefficient_mu 1.693 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 2000)' _exptl_absorpt_correction_T_min 0.912 _exptl_absorpt_correction_T_max 0.999 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX CCD area-detector' _diffrn_measurement_method '\f and \w' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 151284 _diffrn_reflns_av_R_equivalents 0.0433 _diffrn_reflns_av_sigmaI/netI 0.0219 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 2.22 _diffrn_reflns_theta_max 29.51 _reflns_number_total 14160 _reflns_number_gt 10217 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'APEX2 (Bruker, 2005)' _computing_cell_refinement 'SAINT (Bruker, 2003)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material SHELXL-97 _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^)+(0.0919P)^2^+6.3956P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14160 _refine_ls_number_parameters 537 _refine_ls_number_restraints 208 _refine_ls_R_factor_all 0.0709 _refine_ls_R_factor_gt 0.0484 _refine_ls_wR_factor_ref 0.1659 _refine_ls_wR_factor_gt 0.1439 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_S_all 1.067 _refine_ls_shift/su_max 0.020 _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 0.214624(9) 0.684722(9) 0.249672(6) 0.04843(4) Uani 1 1 d . . . N1 N 0.09362(18) 0.69485(16) 0.31184(11) 0.0503(6) Uani 1 1 d . . . N2 N 0.03804(17) 0.69447(16) 0.19397(11) 0.0490(6) Uani 1 1 d . . . O1 O 0.14831(19) 0.55263(16) 0.25235(12) 0.0733(7) Uani 1 1 d . B . O2 O 0.30003(18) 0.62534(17) 0.33616(12) 0.0747(8) Uani 1 1 d . . . O3 O 0.2528(2) 0.80370(15) 0.30710(11) 0.0646(7) Uani 1 1 d . . . O4 O 0.1991(2) 0.79808(16) 0.18608(10) 0.0649(7) Uani 1 1 d . . . O5 O 0.36949(19) 0.6941(2) 0.24797(15) 0.0860(10) Uani 1 1 d . A . O6 O 0.2181(2) 0.6197(2) 0.16355(13) 0.0916(9) Uani 1 1 d . A . C1 C 0.1211(3) 0.6989(3) 0.36932(15) 0.0639(10) Uani 1 1 d . . . H1 H 0.1864 0.7070 0.3874 0.077 Uiso 1 1 calc R . . C2 C 0.0587(3) 0.6917(3) 0.40509(15) 0.0677(11) Uani 1 1 d . . . H2 H 0.0827 0.6957 0.4458 0.081 Uiso 1 1 calc R . . C3 C -0.0387(3) 0.6787(2) 0.38081(14) 0.0588(9) Uani 1 1 d . . . C4 C -0.0703(2) 0.6735(2) 0.31848(13) 0.0499(7) Uani 1 1 d . . . C5 C -0.1687(2) 0.6575(3) 0.28652(15) 0.0606(9) Uani 1 1 d . . . H5 H -0.2141 0.6470 0.3074 0.073 Uiso 1 1 calc R . . C6 C -0.1968(2) 0.6574(2) 0.22763(15) 0.0572(8) Uani 1 1 d . . . H6 H -0.2609 0.6455 0.2086 0.069 Uiso 1 1 calc R . . C7 C -0.1300(2) 0.67526(19) 0.19282(13) 0.0501(7) Uani 1 1 d . . . C8 C -0.1584(2) 0.6834(2) 0.13052(14) 0.0562(8) Uani 1 1 d . . . C9 C -0.0852(3) 0.6928(2) 0.10312(15) 0.0650(10) Uani 1 1 d . . . H9 H -0.1000 0.6954 0.0622 0.078 Uiso 1 1 calc R . . C10 C 0.0102(2) 0.6985(2) 0.13606(15) 0.0605(9) Uani 1 1 d . . . H10 H 0.0573 0.7056 0.1159 0.073 Uiso 1 1 calc R . . C11 C -0.0330(2) 0.68382(18) 0.22273(13) 0.0462(7) Uani 1 1 d . . . C12 C -0.0022(2) 0.68329(17) 0.28599(12) 0.0425(6) Uani 1 1 d . . . C13 C -0.1054(3) 0.6714(3) 0.41896(17) 0.0728(11) Uani 1 1 d . . . C14 C -0.0835(4) 0.6157(3) 0.46642(17) 0.0922(14) Uani 1 1 d . . . H14 H -0.0270 0.5836 0.4753 0.111 Uiso 1 1 calc R . . C15 C -0.1505(4) 0.6094(4) 0.5010(2) 0.1283(19) Uani 1 1 d . . . H15 H -0.1380 0.5708 0.5322 0.154 Uiso 1 1 calc R . . C16 C -0.2309(4) 0.6566(5) 0.4905(2) 0.1318(19) Uani 1 1 d . . . H16 H -0.2726 0.6516 0.5145 0.158 Uiso 1 1 calc R . . C17 C -0.2505(4) 0.7112(5) 0.4449(3) 0.136(2) Uani 1 1 d . . . H17 H -0.3074 0.7428 0.4369 0.163 Uiso 1 1 calc R . . C18 C -0.1872(3) 0.7221(4) 0.4090(2) 0.0943(14) Uani 1 1 d . . . H18 H -0.2002 0.7627 0.3790 0.113 Uiso 1 1 calc R . . C19 C -0.2604(3) 0.6830(3) 0.09670(17) 0.0675(11) Uani 1 1 d . . . C20 C -0.3250(3) 0.7383(3) 0.10885(19) 0.0824(13) Uani 1 1 d . . . H20 H -0.3057 0.7765 0.1401 0.099 Uiso 1 1 calc R . . C21 C -0.4205(3) 0.7382(4) 0.0748(2) 0.1091(19) Uani 1 1 d . . . H21 H -0.4645 0.7754 0.0844 0.131 Uiso 1 1 calc R . . C22 C -0.4497(4) 0.6858(4) 0.0288(3) 0.119(2) Uani 1 1 d . . . H22 H -0.5133 0.6874 0.0060 0.142 Uiso 1 1 calc R . . C23 C -0.3864(4) 0.6303(5) 0.0154(2) 0.126(2) Uani 1 1 d . . . H23 H -0.4075 0.5931 -0.0162 0.152 Uiso 1 1 calc R . . C24 C -0.2888(3) 0.6278(4) 0.0486(2) 0.0929(16) Uani 1 1 d . . . H24 H -0.2451 0.5906 0.0387 0.111 Uiso 1 1 calc R . . C25 C 0.2960(5) 0.9008(4) 0.4056(2) 0.167(3) Uani 1 1 d DU . . H25A H 0.3092 0.8406 0.4103 0.251 Uiso 1 1 calc R . . H25B H 0.2285 0.9107 0.4011 0.251 Uiso 1 1 calc R . . H25C H 0.3330 0.9309 0.4397 0.251 Uiso 1 1 calc R . . C26 C 0.4265(3) 0.9206(7) 0.3669(4) 0.227(5) Uani 1 1 d DU . . H26A H 0.4489 0.8884 0.4027 0.340 Uiso 1 1 calc R . . H26B H 0.4569 0.9758 0.3715 0.340 Uiso 1 1 calc R . . H26C H 0.4423 0.8904 0.3351 0.340 Uiso 1 1 calc R . . C27 C 0.3220(3) 0.9313(3) 0.35371(16) 0.1080(18) Uani 1 1 d DU . . H27 H 0.3042 0.9917 0.3463 0.130 Uiso 1 1 calc R . . C28 C 0.2781(3) 0.8776(2) 0.29976(11) 0.0721(11) Uani 1 1 d DU . . C29 C 0.2706(3) 0.9162(2) 0.24441(10) 0.0822(13) Uani 1 1 d DU . . H29 H 0.2917 0.9723 0.2433 0.099 Uiso 1 1 calc R . . C30 C 0.2322(3) 0.8727(2) 0.19081(12) 0.0733(11) Uani 1 1 d DU . . C31 C 0.2237(3) 0.9234(3) 0.13509(15) 0.1074(17) Uani 1 1 d DU . . H31 H 0.2042 0.9814 0.1430 0.129 Uiso 1 1 calc R . . C32 C 0.1511(5) 0.8930(5) 0.0845(2) 0.166(3) Uani 1 1 d DU . . H32A H 0.1511 0.8315 0.0843 0.250 Uiso 1 1 calc R . . H32B H 0.1648 0.9138 0.0492 0.250 Uiso 1 1 calc R . . H32C H 0.0890 0.9134 0.0863 0.250 Uiso 1 1 calc R . . C33 C 0.3152(4) 0.9318(8) 0.1214(4) 0.247(5) Uani 1 1 d DU . . H33A H 0.3329 0.8778 0.1078 0.371 Uiso 1 1 calc R . . H33B H 0.3635 0.9490 0.1562 0.371 Uiso 1 1 calc R . . H33C H 0.3101 0.9742 0.0912 0.371 Uiso 1 1 calc R . . C38 C 0.2299(3) 0.4900(3) 0.3382(2) 0.169(3) Uani 1 1 d DU B . H38 H 0.2325 0.4413 0.3613 0.203 Uiso 1 1 calc R . . C39 C 0.2986(3) 0.5563(3) 0.3590(2) 0.142(3) Uani 1 1 d D . . C40 C 0.3625(6) 0.6026(4) 0.4592(3) 0.199(4) Uani 1 1 d DU . . H40A H 0.3695 0.5770 0.4972 0.298 Uiso 1 1 calc R . . H40B H 0.3000 0.6285 0.4460 0.298 Uiso 1 1 calc R . . H40C H 0.4113 0.6455 0.4620 0.298 Uiso 1 1 calc R . . C41 C 0.3729(3) 0.5375(5) 0.4176(2) 0.184(3) Uani 1 1 d DU . . H41 H 0.3656 0.4796 0.4320 0.221 Uiso 1 1 calc R . . C42 C 0.4659(4) 0.5503(8) 0.4079(4) 0.282(6) Uani 1 1 d DU . . H42A H 0.4814 0.5025 0.3863 0.338 Uiso 1 1 calc R . . H42B H 0.5134 0.5550 0.4451 0.338 Uiso 1 1 calc R . . H42C H 0.4655 0.6018 0.3856 0.338 Uiso 1 1 calc R . . C46 C 0.4167(3) 0.6797(4) 0.2085(2) 0.157(3) Uani 1 1 d DU . . C47 C 0.3766(3) 0.6400(4) 0.1531(2) 0.169(3) Uani 1 1 d DU A . H47 H 0.4170 0.6316 0.1286 0.203 Uiso 1 1 calc R . . C48 C 0.2794(3) 0.6120(5) 0.1321(2) 0.165(3) Uani 1 1 d DU . . C49 C 0.2499(4) 0.5696(3) 0.0720(2) 0.178(3) Uani 1 1 d DU A . H49 H 0.3034 0.5605 0.0541 0.214 Uiso 1 1 calc R . . C50 C 0.2011(7) 0.4928(5) 0.0802(4) 0.247(5) Uani 1 1 d DU . . H50A H 0.1756 0.4653 0.0428 0.371 Uiso 1 1 calc R A . H50B H 0.1492 0.5066 0.0973 0.371 Uiso 1 1 calc R . . H50C H 0.2455 0.4550 0.1061 0.371 Uiso 1 1 calc R . . C51 C 0.1650(6) 0.6063(7) 0.0323(4) 0.240(5) Uiso 1 1 d D . . H51A H 0.1797 0.6626 0.0208 0.360 Uiso 1 1 calc R A . H51B H 0.1143 0.6100 0.0518 0.360 Uiso 1 1 calc R . . H51C H 0.1444 0.5708 -0.0020 0.360 Uiso 1 1 calc R . . C37 C 0.1576(4) 0.4949(5) 0.2836(2) 0.147(3) Uani 1 1 d DU . . C43A C 0.5390(11) 0.7565(5) 0.2330(6) 0.098(4) Uiso 0.359(7) 1 d PD A 1 H43A H 0.6062 0.7697 0.2399 0.147 Uiso 0.359(7) 1 calc PR A 1 H43B H 0.5203 0.7632 0.2690 0.147 Uiso 0.359(7) 1 calc PR A 1 H43C H 0.5017 0.7945 0.2037 0.147 Uiso 0.359(7) 1 calc PR A 1 C44A C 0.5214(6) 0.6661(6) 0.2120(4) 0.137(7) Uiso 0.359(7) 1 d PD A 1 H44A H 0.5420 0.6456 0.1779 0.165 Uiso 0.359(7) 1 calc PR A 1 C45A C 0.5625(15) 0.6285(12) 0.2725(5) 0.166(9) Uiso 0.359(7) 1 d PD A 1 H45A H 0.5592 0.5672 0.2702 0.249 Uiso 0.359(7) 1 calc PR A 1 H45B H 0.5260 0.6485 0.2986 0.249 Uiso 0.359(7) 1 calc PR A 1 H45C H 0.6286 0.6460 0.2873 0.249 Uiso 0.359(7) 1 calc PR A 1 C35A C 0.0880(7) 0.4172(6) 0.2767(4) 0.092(3) Uiso 0.539(6) 1 d PD B 1 H35A H 0.1214 0.3644 0.2930 0.111 Uiso 0.539(6) 1 calc PR B 1 C34A C 0.0400(15) 0.4112(13) 0.2048(7) 0.204(8) Uiso 0.539(6) 1 d PD B 1 H34A H 0.0890 0.3964 0.1857 0.306 Uiso 0.539(6) 1 calc PR B 1 H34B H 0.0123 0.4655 0.1904 0.306 Uiso 0.539(6) 1 calc PR B 1 H34C H -0.0094 0.3681 0.1966 0.306 Uiso 0.539(6) 1 calc PR B 1 C36A C 0.0076(11) 0.4373(10) 0.3016(7) 0.164(6) Uiso 0.539(6) 1 d PD B 1 H36A H -0.0334 0.3881 0.2986 0.246 Uiso 0.539(6) 1 calc PR B 1 H36B H -0.0288 0.4842 0.2803 0.246 Uiso 0.539(6) 1 calc PR B 1 H36C H 0.0322 0.4529 0.3423 0.246 Uiso 0.539(6) 1 calc PR B 1 C43B C 0.5614(15) 0.7761(9) 0.2692(8) 0.246(9) Uiso 0.641(7) 1 d PD A 2 H43D H 0.5807 0.8097 0.2401 0.369 Uiso 0.641(7) 1 calc PR A 2 H43E H 0.6161 0.7662 0.3022 0.369 Uiso 0.641(7) 1 calc PR A 2 H43F H 0.5126 0.8061 0.2821 0.369 Uiso 0.641(7) 1 calc PR A 2 C44B C 0.5228(6) 0.6933(7) 0.2432(5) 0.155(5) Uiso 0.641(7) 1 d PD A 2 H44B H 0.5695 0.6552 0.2325 0.186 Uiso 0.641(7) 1 calc PR A 2 C45B C 0.4959(18) 0.6697(16) 0.3029(7) 0.40(2) Uiso 0.641(7) 1 d PD A 2 H45D H 0.4734 0.6117 0.3010 0.602 Uiso 0.641(7) 1 calc PR A 2 H45E H 0.4461 0.7075 0.3081 0.602 Uiso 0.641(7) 1 calc PR A 2 H45F H 0.5519 0.6759 0.3356 0.602 Uiso 0.641(7) 1 calc PR A 2 C35B C 0.0792(6) 0.4150(6) 0.2485(3) 0.073(2) Uiso 0.461(6) 1 d PD B 2 H35B H 0.0995 0.3558 0.2585 0.087 Uiso 0.461(6) 1 calc PR B 2 C34B C -0.0234(13) 0.4352(13) 0.2428(9) 0.184(9) Uiso 0.461(6) 1 d PD B 2 H34D H -0.0404 0.4166 0.2777 0.277 Uiso 0.461(6) 1 calc PR B 2 H34E H -0.0630 0.4063 0.2090 0.277 Uiso 0.461(6) 1 calc PR B 2 H34F H -0.0331 0.4959 0.2382 0.277 Uiso 0.461(6) 1 calc PR B 2 C36B C 0.1100(15) 0.4555(16) 0.1972(6) 0.35(2) Uiso 0.461(6) 1 d PD B 2 H36D H 0.1771 0.4442 0.2016 0.527 Uiso 0.461(6) 1 calc PR B 2 H36E H 0.0997 0.5163 0.1971 0.527 Uiso 0.461(6) 1 calc PR B 2 H36F H 0.0726 0.4316 0.1607 0.527 Uiso 0.461(6) 1 calc PR B 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 Er1 0.03677(6) 0.05591(8) 0.05513(7) 0.00461(5) 0.01657(5) 0.00328(5) N1 0.0358(11) 0.0642(15) 0.0499(12) -0.0010(10) 0.0098(9) -0.0023(10) N2 0.0369(10) 0.0649(15) 0.0487(11) 0.0029(10) 0.0174(9) 0.0017(10) O1 0.0720(14) 0.0539(12) 0.0958(17) 0.0122(12) 0.0251(13) -0.0003(12) O2 0.0564(13) 0.0817(15) 0.0828(15) 0.0359(13) 0.0131(12) 0.0108(12) O3 0.0693(15) 0.0661(14) 0.0550(12) 0.0052(10) 0.0108(11) -0.0104(11) O4 0.0682(14) 0.0714(14) 0.0529(11) 0.0122(10) 0.0121(10) -0.0094(12) O5 0.0444(12) 0.117(2) 0.107(2) 0.0109(16) 0.0371(12) 0.0130(13) O6 0.0842(16) 0.119(2) 0.0820(15) -0.0195(16) 0.0397(13) 0.0183(17) C1 0.0430(15) 0.093(3) 0.0532(16) -0.0021(16) 0.0093(13) -0.0034(16) C2 0.0587(19) 0.097(3) 0.0465(15) -0.0020(16) 0.0130(14) -0.0068(18) C3 0.0510(15) 0.078(2) 0.0515(15) -0.0058(14) 0.0203(12) -0.0028(15) C4 0.0423(13) 0.0601(17) 0.0496(13) -0.0043(12) 0.0164(11) -0.0016(12) C5 0.0393(13) 0.086(2) 0.0611(16) -0.0029(16) 0.0210(12) -0.0026(15) C6 0.0367(13) 0.0753(19) 0.0596(16) -0.0023(15) 0.0125(12) -0.0058(14) C7 0.0441(14) 0.0568(16) 0.0483(14) -0.0014(12) 0.0102(11) 0.0002(12) C8 0.0447(15) 0.070(2) 0.0505(15) 0.0026(13) 0.0059(12) 0.0030(14) C9 0.0548(18) 0.090(3) 0.0482(15) 0.0032(15) 0.0107(14) 0.0012(17) C10 0.0459(15) 0.083(2) 0.0569(16) 0.0046(15) 0.0205(12) 0.0022(15) C11 0.0339(12) 0.0553(15) 0.0505(13) 0.0021(11) 0.0130(10) 0.0026(11) C12 0.0367(12) 0.0447(13) 0.0473(12) -0.0004(10) 0.0134(10) 0.0013(10) C13 0.0636(19) 0.101(3) 0.0611(17) -0.0224(17) 0.0289(15) -0.0221(18) C14 0.107(3) 0.117(4) 0.0616(19) -0.005(2) 0.0394(19) -0.021(3) C15 0.176(4) 0.154(5) 0.077(2) -0.029(3) 0.073(2) -0.068(4) C16 0.133(3) 0.184(5) 0.111(3) -0.064(3) 0.090(2) -0.060(4) C17 0.089(3) 0.209(6) 0.134(3) -0.087(4) 0.072(2) -0.040(3) C18 0.074(2) 0.125(4) 0.096(3) -0.029(3) 0.045(2) -0.005(3) C19 0.0471(17) 0.093(3) 0.0558(17) 0.0103(16) 0.0014(14) -0.0058(17) C20 0.053(2) 0.111(3) 0.078(2) 0.008(2) 0.0095(18) 0.007(2) C21 0.052(2) 0.160(5) 0.108(3) 0.028(4) 0.008(2) 0.014(3) C22 0.054(2) 0.171(6) 0.108(4) 0.027(3) -0.017(3) -0.005(3) C23 0.094(3) 0.170(6) 0.086(3) 0.001(4) -0.027(3) -0.030(4) C24 0.070(3) 0.118(4) 0.077(3) -0.004(3) -0.004(2) -0.007(3) C25 0.258(8) 0.146(5) 0.094(4) -0.035(4) 0.039(5) -0.061(6) C26 0.192(8) 0.280(10) 0.158(6) -0.038(7) -0.043(6) -0.045(7) C27 0.138(4) 0.091(3) 0.080(3) -0.008(2) 0.002(3) -0.027(3) C28 0.073(2) 0.070(2) 0.0649(19) 0.0030(17) 0.0028(17) -0.0138(18) C29 0.097(3) 0.067(2) 0.072(2) 0.0147(17) 0.004(2) -0.020(2) C30 0.072(2) 0.082(2) 0.0616(18) 0.0203(17) 0.0097(16) -0.0108(19) C31 0.136(4) 0.105(3) 0.076(2) 0.025(2) 0.018(3) -0.033(3) C32 0.196(7) 0.182(6) 0.091(3) 0.056(4) -0.016(4) -0.054(5) C33 0.239(8) 0.356(11) 0.165(6) 0.070(7) 0.087(6) -0.053(8) C38 0.178(7) 0.152(6) 0.167(6) 0.047(5) 0.026(5) 0.024(6) C39 0.092(4) 0.192(7) 0.132(5) 0.030(5) 0.012(4) 0.016(5) C40 0.216(8) 0.195(7) 0.135(5) 0.028(5) -0.041(6) 0.039(7) C41 0.182(6) 0.226(6) 0.130(5) 0.044(5) 0.016(4) 0.049(5) C42 0.241(10) 0.375(12) 0.187(8) 0.101(8) -0.015(8) 0.028(10) C46 0.093(4) 0.219(7) 0.165(6) 0.032(5) 0.047(4) 0.026(4) C47 0.129(4) 0.231(6) 0.173(5) 0.003(5) 0.083(4) 0.022(5) C48 0.161(5) 0.205(7) 0.149(5) -0.001(5) 0.077(4) 0.045(5) C49 0.215(6) 0.198(6) 0.140(4) -0.059(4) 0.078(4) 0.013(5) C50 0.315(10) 0.269(10) 0.203(7) -0.070(7) 0.147(7) -0.073(9) C37 0.121(4) 0.138(5) 0.187(5) 0.005(4) 0.050(4) 0.011(4) _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 O5 2.243(3) . ? Er1 O2 2.276(2) . ? Er1 O3 2.277(2) . ? Er1 O6 2.278(3) . ? Er1 O1 2.281(3) . ? Er1 O4 2.290(2) . ? Er1 N2 2.535(2) . ? Er1 N1 2.558(3) . ? N1 C1 1.306(4) . ? N1 C12 1.363(4) . ? N2 C10 1.315(4) . ? N2 C11 1.377(4) . ? O1 C37 1.149(7) . ? O2 C39 1.208(6) . ? O3 C28 1.237(4) . ? O4 C30 1.253(4) . ? O5 C46 1.307(6) . ? O6 C48 1.298(6) . ? C1 C2 1.389(6) . ? C1 H1 0.9300 . ? C2 C3 1.380(5) . ? C2 H2 0.9300 . ? C3 C4 1.417(4) . ? C3 C13 1.481(5) . ? C4 C12 1.402(4) . ? C4 C5 1.437(4) . ? C5 C6 1.336(5) . ? C5 H5 0.9300 . ? C6 C7 1.445(5) . ? C6 H6 0.9300 . ? C7 C11 1.392(4) . ? C7 C8 1.418(4) . ? C8 C9 1.380(6) . ? C8 C19 1.471(5) . ? C9 C10 1.388(5) . ? C9 H9 0.9300 . ? C10 H10 0.9300 . ? C11 C12 1.435(4) . ? C13 C14 1.384(6) . ? C13 C18 1.386(6) . ? C14 C15 1.420(7) . ? C14 H14 0.9300 . ? C15 C16 1.338(9) . ? C15 H15 0.9300 . ? C16 C17 1.340(9) . ? C16 H16 0.9300 . ? C17 C18 1.406(7) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 C20 1.355(6) . ? C19 C24 1.393(6) . ? C20 C21 1.394(6) . ? C20 H20 0.9300 . ? C21 C22 1.332(8) . ? C21 H21 0.9300 . ? C22 C23 1.353(9) . ? C22 H22 0.9300 . ? C23 C24 1.414(7) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 C27 1.448(5) . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 C27 1.462(5) . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 C28 1.512(4) . ? C27 H27 0.9800 . ? C28 C29 1.412(3) . ? C29 C30 1.409(3) . ? C29 H29 0.9300 . ? C30 C31 1.508(4) . ? C31 C32 1.439(5) . ? C31 C33 1.441(5) . ? C31 H31 0.9800 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C38 C39 1.425(4) . ? C38 C37 1.425(4) . ? C38 H38 0.9300 . ? C39 C41 1.531(5) . ? C40 C41 1.447(6) . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C41 C42 1.430(6) . ? C41 H41 0.9800 . ? C42 H42A 0.9600 . ? C42 H42B 0.9600 . ? C42 H42C 0.9600 . ? C46 C47 1.420(4) . ? C46 C44A 1.501(8) . ? C46 C44B 1.542(7) . ? C47 C48 1.422(4) . ? C47 H47 0.9300 . ? C48 C49 1.516(6) . ? C49 C50 1.429(6) . ? C49 C51 1.444(6) . ? C49 H49 0.9800 . ? C50 H50A 0.9600 . ? C50 H50B 0.9600 . ? C50 H50C 0.9600 . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C37 C35A 1.553(12) . ? C37 C35B 1.736(11) . ? C43A C44A 1.495(8) . ? C43A H43A 0.9600 . ? C43A H43B 0.9600 . ? C43A H43C 0.9600 . ? C44A C45A 1.508(9) . ? C44A H44A 0.9800 . ? C45A H45A 0.9600 . ? C45A H45B 0.9600 . ? C45A H45C 0.9600 . ? C35A C36A 1.464(17) . ? C35A C34A 1.650(18) . ? C35A H35A 0.9800 . ? C34A H34A 0.9600 . ? C34A H34B 0.9600 . ? C34A H34C 0.9600 . ? C36A H36A 0.9600 . ? C36A H36B 0.9600 . ? C36A H36C 0.9600 . ? C43B C44B 1.473(14) . ? C43B H43D 0.9600 . ? C43B H43E 0.9600 . ? C43B H43F 0.9600 . ? C44B C45B 1.596(16) . ? C44B H44B 0.9800 . ? C45B H45D 0.9600 . ? C45B H45E 0.9600 . ? C45B H45F 0.9600 . ? C35B C34B 1.480(19) . ? C35B C36B 1.528(10) . ? C35B H35B 0.9800 . ? C34B H34D 0.9600 . ? C34B H34E 0.9600 . ? C34B H34F 0.9600 . ? C36B H36D 0.9600 . ? C36B H36E 0.9600 . ? C36B H36F 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 O5 Er1 O2 74.91(11) . . ? O5 Er1 O3 82.69(11) . . ? O2 Er1 O3 79.30(9) . . ? O5 Er1 O6 75.94(12) . . ? O2 Er1 O6 118.62(11) . . ? O3 Er1 O6 146.33(11) . . ? O5 Er1 O1 118.96(11) . . ? O2 Er1 O1 74.77(9) . . ? O3 Er1 O1 139.34(10) . . ? O6 Er1 O1 74.31(12) . . ? O5 Er1 O4 82.11(11) . . ? O2 Er1 O4 146.57(9) . . ? O3 Er1 O4 73.91(9) . . ? O6 Er1 O4 77.59(11) . . ? O1 Er1 O4 138.45(9) . . ? O5 Er1 N2 148.26(11) . . ? O2 Er1 N2 135.69(9) . . ? O3 Er1 N2 107.97(9) . . ? O6 Er1 N2 79.79(9) . . ? O1 Er1 N2 72.51(9) . . ? O4 Er1 N2 72.87(9) . . ? O5 Er1 N1 146.68(10) . . ? O2 Er1 N1 78.58(9) . . ? O3 Er1 N1 72.78(9) . . ? O6 Er1 N1 135.62(10) . . ? O1 Er1 N1 71.77(9) . . ? O4 Er1 N1 111.26(9) . . ? N2 Er1 N1 63.34(8) . . ? C1 N1 C12 117.5(3) . . ? C1 N1 Er1 122.0(2) . . ? C12 N1 Er1 119.85(19) . . ? C10 N2 C11 116.9(3) . . ? C10 N2 Er1 121.8(2) . . ? C11 N2 Er1 120.75(18) . . ? C37 O1 Er1 138.6(4) . . ? C39 O2 Er1 133.8(3) . . ? C28 O3 Er1 135.5(2) . . ? C30 O4 Er1 133.84(19) . . ? C46 O5 Er1 135.0(3) . . ? C48 O6 Er1 136.7(3) . . ? N1 C1 C2 123.8(3) . . ? N1 C1 H1 118.1 . . ? C2 C1 H1 118.1 . . ? C3 C2 C1 120.7(3) . . ? C3 C2 H2 119.7 . . ? C1 C2 H2 119.7 . . ? C2 C3 C4 116.6(3) . . ? C2 C3 C13 120.6(3) . . ? C4 C3 C13 122.7(3) . . ? C12 C4 C3 118.6(3) . . ? C12 C4 C5 117.9(3) . . ? C3 C4 C5 123.5(3) . . ? C6 C5 C4 121.9(3) . . ? C6 C5 H5 119.1 . . ? C4 C5 H5 119.1 . . ? C5 C6 C7 121.5(3) . . ? C5 C6 H6 119.2 . . ? C7 C6 H6 119.2 . . ? C11 C7 C8 119.3(3) . . ? C11 C7 C6 117.4(3) . . ? C8 C7 C6 123.3(3) . . ? C9 C8 C7 116.4(3) . . ? C9 C8 C19 121.5(3) . . ? C7 C8 C19 122.1(3) . . ? C8 C9 C10 120.6(3) . . ? C8 C9 H9 119.7 . . ? C10 C9 H9 119.7 . . ? N2 C10 C9 124.0(3) . . ? N2 C10 H10 118.0 . . ? C9 C10 H10 118.0 . . ? N2 C11 C7 122.6(3) . . ? N2 C11 C12 116.4(2) . . ? C7 C11 C12 121.0(3) . . ? N1 C12 C4 122.8(3) . . ? N1 C12 C11 117.3(3) . . ? C4 C12 C11 119.8(3) . . ? C14 C13 C18 119.7(4) . . ? C14 C13 C3 119.4(4) . . ? C18 C13 C3 120.8(4) . . ? C13 C14 C15 117.5(5) . . ? C13 C14 H14 121.2 . . ? C15 C14 H14 121.2 . . ? C16 C15 C14 122.8(5) . . ? C16 C15 H15 118.6 . . ? C14 C15 H15 118.6 . . ? C15 C16 C17 119.1(5) . . ? C15 C16 H16 120.5 . . ? C17 C16 H16 120.5 . . ? C16 C17 C18 121.7(6) . . ? C16 C17 H17 119.2 . . ? C18 C17 H17 119.2 . . ? C13 C18 C17 119.1(5) . . ? C13 C18 H18 120.5 . . ? C17 C18 H18 120.5 . . ? C20 C19 C24 119.7(4) . . ? C20 C19 C8 121.7(4) . . ? C24 C19 C8 118.5(4) . . ? C19 C20 C21 120.3(5) . . ? C19 C20 H20 119.8 . . ? C21 C20 H20 119.8 . . ? C22 C21 C20 121.2(5) . . ? C22 C21 H21 119.4 . . ? C20 C21 H21 119.4 . . ? C21 C22 C23 119.7(5) . . ? C21 C22 H22 120.2 . . ? C23 C22 H22 120.2 . . ? C22 C23 C24 121.3(6) . . ? C22 C23 H23 119.3 . . ? C24 C23 H23 119.3 . . ? C19 C24 C23 117.7(5) . . ? C19 C24 H24 121.1 . . ? C23 C24 H24 121.1 . . ? C27 C25 H25A 109.5 . . ? C27 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C27 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C27 C26 H26A 109.5 . . ? C27 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C27 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 C26 105.3(5) . . ? C25 C27 C28 112.4(4) . . ? C26 C27 C28 106.9(5) . . ? C25 C27 H27 110.7 . . ? C26 C27 H27 110.7 . . ? C28 C27 H27 110.7 . . ? O3 C28 C29 125.0(3) . . ? O3 C28 C27 118.3(3) . . ? C29 C28 C27 116.8(3) . . ? C30 C29 C28 122.4(3) . . ? C30 C29 H29 118.8 . . ? C28 C29 H29 118.8 . . ? O4 C30 C29 125.3(3) . . ? O4 C30 C31 118.0(3) . . ? C29 C30 C31 116.5(3) . . ? C32 C31 C33 110.5(5) . . ? C32 C31 C30 114.7(4) . . ? C33 C31 C30 111.9(5) . . ? C32 C31 H31 106.4 . . ? C33 C31 H31 106.4 . . ? C30 C31 H31 106.4 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C39 C38 C37 123.0(5) . . ? C39 C38 H38 118.5 . . ? C37 C38 H38 118.5 . . ? O2 C39 C38 126.0(4) . . ? O2 C39 C41 118.8(4) . . ? C38 C39 C41 115.1(5) . . ? C41 C40 H40A 109.5 . . ? C41 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C41 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C42 C41 C40 106.2(8) . . ? C42 C41 C39 106.8(5) . . ? C40 C41 C39 107.5(5) . . ? C42 C41 H41 112.0 . . ? C40 C41 H41 112.0 . . ? C39 C41 H41 112.0 . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? O5 C46 C47 124.4(4) . . ? O5 C46 C44A 133.5(5) . . ? C47 C46 C44A 98.4(5) . . ? O5 C46 C44B 103.2(5) . . ? C47 C46 C44B 130.6(6) . . ? C44A C46 C44B 32.2(6) . . ? C46 C47 C48 125.2(5) . . ? C46 C47 H47 117.4 . . ? C48 C47 H47 117.4 . . ? O6 C48 C47 121.7(5) . . ? O6 C48 C49 120.6(4) . . ? C47 C48 C49 117.7(5) . . ? C50 C49 C51 93.3(7) . . ? C50 C49 C48 105.4(6) . . ? C51 C49 C48 114.1(6) . . ? C50 C49 H49 114.0 . . ? C51 C49 H49 114.0 . . ? C48 C49 H49 114.0 . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? O1 C37 C38 123.5(6) . . ? O1 C37 C35A 125.8(5) . . ? C38 C37 C35A 110.4(6) . . ? O1 C37 C35B 108.1(4) . . ? C38 C37 C35B 128.1(6) . . ? C35A C37 C35B 21.6(4) . . ? C44A C43A H43A 109.5 . . ? C44A C43A H43B 109.5 . . ? H43A C43A H43B 109.5 . . ? C44A C43A H43C 109.5 . . ? H43A C43A H43C 109.5 . . ? H43B C43A H43C 109.5 . . ? C43A C44A C46 87.9(8) . . ? C43A C44A C45A 93.7(10) . . ? C46 C44A C45A 104.1(11) . . ? C43A C44A H44A 121.2 . . ? C46 C44A H44A 121.2 . . ? C45A C44A H44A 121.2 . . ? C44A C45A H45A 109.5 . . ? C44A C45A H45B 109.5 . . ? H45A C45A H45B 109.5 . . ? C44A C45A H45C 109.5 . . ? H45A C45A H45C 109.5 . . ? H45B C45A H45C 109.5 . . ? C36A C35A C37 110.2(9) . . ? C36A C35A C34A 105.2(11) . . ? C37 C35A C34A 103.6(9) . . ? C36A C35A H35A 112.4 . . ? C37 C35A H35A 112.4 . . ? C34A C35A H35A 112.4 . . ? C35A C34A H34A 109.5 . . ? C35A C34A H34B 109.5 . . ? H34A C34A H34B 109.5 . . ? C35A C34A H34C 109.5 . . ? H34A C34A H34C 109.5 . . ? H34B C34A H34C 109.5 . . ? C35A C36A H36A 109.5 . . ? C35A C36A H36B 109.5 . . ? H36A C36A H36B 109.5 . . ? C35A C36A H36C 109.5 . . ? H36A C36A H36C 109.5 . . ? H36B C36A H36C 109.5 . . ? C44B C43B H43D 109.5 . . ? C44B C43B H43E 109.5 . . ? H43D C43B H43E 109.5 . . ? C44B C43B H43F 109.5 . . ? H43D C43B H43F 109.5 . . ? H43E C43B H43F 109.5 . . ? C43B C44B C45B 89.5(12) . . ? C43B C44B C46 123.5(11) . . ? C45B C44B C46 89.8(10) . . ? C43B C44B H44B 115.5 . . ? C45B C44B H44B 115.5 . . ? C46 C44B H44B 115.5 . . ? C44B C45B H45D 109.5 . . ? C44B C45B H45E 109.5 . . ? H45D C45B H45E 109.5 . . ? C44B C45B H45F 109.5 . . ? H45D C45B H45F 109.5 . . ? H45E C45B H45F 109.5 . . ? C34B C35B C36B 109.4(13) . . ? C34B C35B C37 113.3(10) . . ? C36B C35B C37 77.9(9) . . ? C34B C35B H35B 116.7 . . ? C36B C35B H35B 116.7 . . ? C37 C35B H35B 116.7 . . ? C35B C34B H34D 109.5 . . ? C35B C34B H34E 109.5 . . ? H34D C34B H34E 109.5 . . ? C35B C34B H34F 109.5 . . ? H34D C34B H34F 109.5 . . ? H34E C34B H34F 109.5 . . ? C35B C36B H36D 109.5 . . ? C35B C36B H36E 109.5 . . ? H36D C36B H36E 109.5 . . ? C35B C36B H36F 109.5 . . ? H36D C36B H36F 109.5 . . ? H36E C36B H36F 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O5 Er1 N1 C1 -11.3(4) . . . . ? O2 Er1 N1 C1 26.4(3) . . . . ? O3 Er1 N1 C1 -55.8(3) . . . . ? O6 Er1 N1 C1 145.9(3) . . . . ? O1 Er1 N1 C1 104.0(3) . . . . ? O4 Er1 N1 C1 -120.2(3) . . . . ? N2 Er1 N1 C1 -176.9(3) . . . . ? O5 Er1 N1 C12 178.5(2) . . . . ? O2 Er1 N1 C12 -143.7(2) . . . . ? O3 Er1 N1 C12 134.1(2) . . . . ? O6 Er1 N1 C12 -24.2(3) . . . . ? O1 Er1 N1 C12 -66.2(2) . . . . ? O4 Er1 N1 C12 69.7(2) . . . . ? N2 Er1 N1 C12 12.95(19) . . . . ? O5 Er1 N2 C10 11.7(4) . . . . ? O2 Er1 N2 C10 -149.6(2) . . . . ? O3 Er1 N2 C10 117.4(3) . . . . ? O6 Er1 N2 C10 -28.8(3) . . . . ? O1 Er1 N2 C10 -105.4(3) . . . . ? O4 Er1 N2 C10 51.3(3) . . . . ? N1 Er1 N2 C10 176.7(3) . . . . ? O5 Er1 N2 C11 -177.3(2) . . . . ? O2 Er1 N2 C11 21.3(3) . . . . ? O3 Er1 N2 C11 -71.7(2) . . . . ? O6 Er1 N2 C11 142.2(2) . . . . ? O1 Er1 N2 C11 65.5(2) . . . . ? O4 Er1 N2 C11 -137.8(2) . . . . ? N1 Er1 N2 C11 -12.4(2) . . . . ? O5 Er1 O1 C37 64.7(7) . . . . ? O2 Er1 O1 C37 2.0(6) . . . . ? O3 Er1 O1 C37 -50.2(7) . . . . ? O6 Er1 O1 C37 128.3(6) . . . . ? O4 Er1 O1 C37 177.5(6) . . . . ? N2 Er1 O1 C37 -147.7(7) . . . . ? N1 Er1 O1 C37 -80.7(6) . . . . ? O5 Er1 O2 C39 -123.2(5) . . . . ? O3 Er1 O2 C39 151.5(5) . . . . ? O6 Er1 O2 C39 -58.9(5) . . . . ? O1 Er1 O2 C39 3.2(5) . . . . ? O4 Er1 O2 C39 -171.4(5) . . . . ? N2 Er1 O2 C39 46.7(5) . . . . ? N1 Er1 O2 C39 77.2(5) . . . . ? O5 Er1 O3 C28 64.1(4) . . . . ? O2 Er1 O3 C28 140.1(4) . . . . ? O6 Er1 O3 C28 13.5(5) . . . . ? O1 Er1 O3 C28 -169.0(3) . . . . ? O4 Er1 O3 C28 -19.7(4) . . . . ? N2 Er1 O3 C28 -85.2(4) . . . . ? N1 Er1 O3 C28 -138.7(4) . . . . ? O5 Er1 O4 C30 -63.5(4) . . . . ? O2 Er1 O4 C30 -16.9(5) . . . . ? O3 Er1 O4 C30 21.2(4) . . . . ? O6 Er1 O4 C30 -140.7(4) . . . . ? O1 Er1 O4 C30 171.0(3) . . . . ? N2 Er1 O4 C30 136.3(4) . . . . ? N1 Er1 O4 C30 84.9(4) . . . . ? O2 Er1 O5 C46 135.8(5) . . . . ? O3 Er1 O5 C46 -143.4(5) . . . . ? O6 Er1 O5 C46 10.4(5) . . . . ? O1 Er1 O5 C46 73.2(5) . . . . ? O4 Er1 O5 C46 -68.7(5) . . . . ? N2 Er1 O5 C46 -30.8(6) . . . . ? N1 Er1 O5 C46 174.2(4) . . . . ? O5 Er1 O6 C48 -10.5(6) . . . . ? O2 Er1 O6 C48 -74.3(6) . . . . ? O3 Er1 O6 C48 41.7(6) . . . . ? O1 Er1 O6 C48 -136.6(6) . . . . ? O4 Er1 O6 C48 74.3(6) . . . . ? N2 Er1 O6 C48 148.9(6) . . . . ? N1 Er1 O6 C48 -177.9(5) . . . . ? C12 N1 C1 C2 0.3(5) . . . . ? Er1 N1 C1 C2 -170.1(3) . . . . ? N1 C1 C2 C3 0.7(6) . . . . ? C1 C2 C3 C4 -0.2(5) . . . . ? C1 C2 C3 C13 -179.8(4) . . . . ? C2 C3 C4 C12 -1.2(5) . . . . ? C13 C3 C4 C12 178.4(3) . . . . ? C2 C3 C4 C5 178.0(3) . . . . ? C13 C3 C4 C5 -2.4(5) . . . . ? C12 C4 C5 C6 -4.3(5) . . . . ? C3 C4 C5 C6 176.5(4) . . . . ? C4 C5 C6 C7 -1.4(6) . . . . ? C5 C6 C7 C11 6.6(5) . . . . ? C5 C6 C7 C8 -174.1(3) . . . . ? C11 C7 C8 C9 4.9(5) . . . . ? C6 C7 C8 C9 -174.3(3) . . . . ? C11 C7 C8 C19 -174.3(3) . . . . ? C6 C7 C8 C19 6.5(5) . . . . ? C7 C8 C9 C10 -3.3(5) . . . . ? C19 C8 C9 C10 175.9(3) . . . . ? C11 N2 C10 C9 0.1(5) . . . . ? Er1 N2 C10 C9 171.4(3) . . . . ? C8 C9 C10 N2 0.8(6) . . . . ? C10 N2 C11 C7 1.7(4) . . . . ? Er1 N2 C11 C7 -169.7(2) . . . . ? C10 N2 C11 C12 -177.4(3) . . . . ? Er1 N2 C11 C12 11.3(3) . . . . ? C8 C7 C11 N2 -4.3(5) . . . . ? C6 C7 C11 N2 175.0(3) . . . . ? C8 C7 C11 C12 174.7(3) . . . . ? C6 C7 C11 C12 -6.0(4) . . . . ? C1 N1 C12 C4 -1.7(4) . . . . ? Er1 N1 C12 C4 168.9(2) . . . . ? C1 N1 C12 C11 176.5(3) . . . . ? Er1 N1 C12 C11 -12.9(3) . . . . ? C3 C4 C12 N1 2.2(4) . . . . ? C5 C4 C12 N1 -177.0(3) . . . . ? C3 C4 C12 C11 -176.0(3) . . . . ? C5 C4 C12 C11 4.8(4) . . . . ? N2 C11 C12 N1 1.2(4) . . . . ? C7 C11 C12 N1 -177.9(3) . . . . ? N2 C11 C12 C4 179.5(3) . . . . ? C7 C11 C12 C4 0.4(4) . . . . ? C2 C3 C13 C14 -50.2(5) . . . . ? C4 C3 C13 C14 130.3(4) . . . . ? C2 C3 C13 C18 127.3(4) . . . . ? C4 C3 C13 C18 -52.2(6) . . . . ? C18 C13 C14 C15 3.8(7) . . . . ? C3 C13 C14 C15 -178.6(4) . . . . ? C13 C14 C15 C16 -2.2(8) . . . . ? C14 C15 C16 C17 1.3(9) . . . . ? C15 C16 C17 C18 -2.1(9) . . . . ? C14 C13 C18 C17 -4.7(7) . . . . ? C3 C13 C18 C17 177.8(4) . . . . ? C16 C17 C18 C13 3.8(8) . . . . ? C9 C8 C19 C20 -124.2(5) . . . . ? C7 C8 C19 C20 55.0(5) . . . . ? C9 C8 C19 C24 51.6(5) . . . . ? C7 C8 C19 C24 -129.3(4) . . . . ? C24 C19 C20 C21 2.2(7) . . . . ? C8 C19 C20 C21 177.9(4) . . . . ? C19 C20 C21 C22 -1.9(9) . . . . ? C20 C21 C22 C23 1.4(10) . . . . ? C21 C22 C23 C24 -1.3(10) . . . . ? C20 C19 C24 C23 -2.1(7) . . . . ? C8 C19 C24 C23 -177.9(5) . . . . ? C22 C23 C24 C19 1.6(9) . . . . ? Er1 O3 C28 C29 15.0(7) . . . . ? Er1 O3 C28 C27 -164.1(3) . . . . ? C25 C27 C28 O3 -21.7(6) . . . . ? C26 C27 C28 O3 93.4(6) . . . . ? C25 C27 C28 C29 159.2(5) . . . . ? C26 C27 C28 C29 -85.8(6) . . . . ? O3 C28 C29 C30 0.1(7) . . . . ? C27 C28 C29 C30 179.2(4) . . . . ? Er1 O4 C30 C29 -18.4(7) . . . . ? Er1 O4 C30 C31 166.6(3) . . . . ? C28 C29 C30 O4 1.8(7) . . . . ? C28 C29 C30 C31 176.8(4) . . . . ? O4 C30 C31 C32 20.2(7) . . . . ? C29 C30 C31 C32 -155.2(5) . . . . ? O4 C30 C31 C33 -106.8(7) . . . . ? C29 C30 C31 C33 77.8(7) . . . . ? Er1 O2 C39 C38 -6.9(9) . . . . ? Er1 O2 C39 C41 176.5(3) . . . . ? C37 C38 C39 O2 5.6(10) . . . . ? C37 C38 C39 C41 -177.7(6) . . . . ? O2 C39 C41 C42 -56.5(9) . . . . ? C38 C39 C41 C42 126.6(8) . . . . ? O2 C39 C41 C40 57.1(8) . . . . ? C38 C39 C41 C40 -119.8(7) . . . . ? Er1 O5 C46 C47 -9.1(9) . . . . ? Er1 O5 C46 C44A -162.5(6) . . . . ? Er1 O5 C46 C44B -175.1(5) . . . . ? O5 C46 C47 C48 1.4(11) . . . . ? C44A C46 C47 C48 162.3(7) . . . . ? C44B C46 C47 C48 163.3(8) . . . . ? Er1 O6 C48 C47 8.7(10) . . . . ? Er1 O6 C48 C49 -173.4(3) . . . . ? C46 C47 C48 O6 -1.2(11) . . . . ? C46 C47 C48 C49 -179.1(6) . . . . ? O6 C48 C49 C50 -47.0(8) . . . . ? C47 C48 C49 C50 131.0(7) . . . . ? O6 C48 C49 C51 54.0(9) . . . . ? C47 C48 C49 C51 -128.0(8) . . . . ? Er1 O1 C37 C38 -3.0(11) . . . . ? Er1 O1 C37 C35A 169.5(5) . . . . ? Er1 O1 C37 C35B -176.6(4) . . . . ? C39 C38 C37 O1 -0.7(10) . . . . ? C39 C38 C37 C35A -174.2(6) . . . . ? C39 C38 C37 C35B 171.5(6) . . . . ? O5 C46 C44A C43A -65.7(10) . . . . ? C47 C46 C44A C43A 136.2(7) . . . . ? C44B C46 C44A C43A -42.4(10) . . . . ? O5 C46 C44A C45A 27.6(12) . . . . ? C47 C46 C44A C45A -130.5(9) . . . . ? C44B C46 C44A C45A 50.9(12) . . . . ? O1 C37 C35A C36A -83.6(11) . . . . ? C38 C37 C35A C36A 89.7(10) . . . . ? C35B C37 C35A C36A -122.2(17) . . . . ? O1 C37 C35A C34A 28.5(13) . . . . ? C38 C37 C35A C34A -158.2(9) . . . . ? C35B C37 C35A C34A -10.1(13) . . . . ? O5 C46 C44B C43B -63.6(13) . . . . ? C47 C46 C44B C43B 131.7(12) . . . . ? C44A C46 C44B C43B 133.5(18) . . . . ? O5 C46 C44B C45B 25.7(12) . . . . ? C47 C46 C44B C45B -139.1(12) . . . . ? C44A C46 C44B C45B -137.2(16) . . . . ? O1 C37 C35B C34B -70.5(11) . . . . ? C38 C37 C35B C34B 116.3(11) . . . . ? C35A C37 C35B C34B 77.4(16) . . . . ? O1 C37 C35B C36B 35.6(11) . . . . ? C38 C37 C35B C36B -137.6(12) . . . . ? C35A C37 C35B C36B -176.5(18) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.736 _refine_diff_density_min -0.786 _refine_diff_density_rms 0.111 _database_code_depnum_ccdc_archive 'CCDC 933416'