#------------------------------------------------------------------------------ #$Date: 2024-11-13 01:17:25 +0200 (Wed, 13 Nov 2024) $ #$Revision: 295890 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/30/1573096.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1573096 loop_ _publ_author_name 'Wu, weikang' 'Rajeshkumar, Thayalan' 'Zhu, Shan' 'Chai, Fuxiang' 'Hong, Dongjing' 'Huang, ZeMing' 'Yuan, Qingbing' 'Maron, Laurent' 'Wang, Shaowu' _publ_section_title ; Rare-earth metal complexes bearing electrophilic and nucleophilic carbon centres and their unique reactivity patterns towards pyridine derivatives ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC04197F _journal_year 2024 _chemical_formula_moiety 'C39 H52 Er N5 O' _chemical_formula_sum 'C39 H52 Er N5 O' _chemical_formula_weight 774.11 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2024-04-16 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2024-05-29 deposited with the CCDC. 2024-11-12 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.3400(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 13.6472(7) _cell_length_b 20.2383(10) _cell_length_c 26.8628(14) _cell_measurement_reflns_used 7036 _cell_measurement_temperature 300 _cell_measurement_theta_max 22.06 _cell_measurement_theta_min 2.33 _cell_volume 7417.4(7) _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _diffrn_ambient_temperature 300 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0887 _diffrn_reflns_av_unetI/netI 0.0665 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 36004 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 1.517 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.299 _exptl_absorpt_correction_T_max 0.814 _exptl_absorpt_correction_T_min 0.417 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.386 _exptl_crystal_description block _exptl_crystal_F_000 3176 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.19 _refine_diff_density_max 1.417 _refine_diff_density_min -0.553 _refine_diff_density_rms 0.096 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 625 _refine_ls_number_reflns 6538 _refine_ls_number_restraints 781 _refine_ls_restrained_S_all 1.020 _refine_ls_R_factor_all 0.0878 _refine_ls_R_factor_gt 0.0485 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+18.2561P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0888 _refine_ls_wR_factor_ref 0.1015 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4473 _reflns_number_total 6538 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc04197f4.cif _cod_data_source_block 4c _cod_database_code 1573096 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.669 _shelx_estimated_absorpt_t_min 0.644 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances O1-C36 \\sim O1-C36A \\sim O1-C39A \\sim O1-C39 with sigma of 0.02 C11-C10 \\sim C11A-C10 with sigma of 0.02 N2-C11 \\sim N2A-C11A \\sim N2-C16 \\sim N2A-C16A \\sim N2A-C12A \\sim N2-C12 with sigma of 0.02 N3-C18 \\sim N3-C18A with sigma of 0.02 3. Restrained planarity C21, C18, C20, C22, C19, C24, C23, C27, N3 with sigma of 0.1 C20A, C18A, C23A, C21A, C19A, C22A, C24A, N3, C27A with sigma of 0.1 4. Uiso/Uaniso restraints and constraints O1 \\sim C37 \\sim C36 \\sim C38 \\sim C39 \\sim C36A \\sim C38A \\sim C39A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C10 \\sim N2 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim N2A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim C16A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim N3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A 5. Same fragment restrains {C10, N2A, C11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04 as in {C10, N2, C11, C12, C13, C14, C15, C16} {N3, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A, C27A, C28A, C29A} sigma for 1-2: 0.02, 1-3: 0.04 as in {N3, C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29} {O1, C37, C36A, C38A, C39A} sigma for 1-2: 0.02, 1-3: 0.04 as in {O1, C37, C36, C38, C39} 6. Others Sof(H37C)=Sof(H37D)=Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C38A)=Sof(H38C)= Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=1-FVAR(1) Sof(H37A)=Sof(H37B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C38)=Sof(H38A)=Sof(H38B)= Sof(C39)=Sof(H39A)=Sof(H39B)=FVAR(1) Sof(H10C)=Sof(H10D)=Sof(N2A)=Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)= Sof(H12C)=Sof(H12D)=Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)= Sof(H14D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16C)=Sof(H16D)=1-FVAR(2) Sof(H10A)=Sof(H10B)=Sof(N2)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)= Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)= Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=FVAR(2) Sof(C18A)=Sof(C19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)= Sof(H22A)=Sof(C23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25D)=Sof(H25E)= Sof(H25F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27A)= Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=Sof(H29E)= Sof(H29F)=1-FVAR(3) Sof(C18)=Sof(C19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)= Sof(C23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)= Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28A)=Sof(H28B)= Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(3) 7.a Ternary CH refined with riding coordinates: C24(H24), C27(H27), C1(H1), C24A(H24A), C27A(H27A) 7.b Secondary CH2 refined with riding coordinates: C37(H37A,H37B), C37(H37C,H37D), C36(H36A,H36B), C38(H38A,H38B), C39(H39A, H39B), C10(H10A,H10B), C10(H10C,H10D), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C11A(H11C, H11D), C12A(H12C,H12D), C13A(H13C,H13D), C14A(H14C,H14D), C15A(H15C,H15D), C16A(H16C,H16D), C36A(H36C,H36D), C38A(H38C,H38D), C39A(H39C,H39D) 7.c Aromatic/amide H refined with riding coordinates: C20(H20), C21(H21), C22(H22), C5(H5), C6(H6), C7(H7), C8(H8), C17(H17), C30(H30), C31(H31), C32(H32), C33(H33), C20A(H20A), C21A(H21A), C22A(H22A) 7.d Idealised Me refined as rotating group: C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B, H29C), C35(H35A,H35B,H35C), C25A(H25D,H25E,H25F), C26A(H26D,H26E,H26F), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F) ; _shelx_res_file ; TITL 210819b_0m_a.res in C2/c 4c.res created by SHELXL-2018/3 at 20:36:28 on 16-Apr-2024 REM Old TITL 210819b_0m in C2/c REM SHELXT solution in C2/c REM R1 0.137, Rweak 0.031, Alpha 0.069, Orientation as input REM Formula found by SHELXT: C37 Er N8 CELL 0.71073 13.6472 20.2383 26.8628 90 91.34 90 ZERR 8 0.0007 0.001 0.0014 0 0.001 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Er N O UNIT 312 416 8 40 8 SADI O1 C36 O1 C36A O1 C39A O1 C39 SIMU 0.01 0.02 2 O1 > C39 C36A > C39A SIMU 0.01 0.02 2 C10 > C16 N2A > C16A SADI C11 C10 C11A C10 SADI N2 C11 N2A C11A N2 C16 N2A C16A N2A C12A N2 C12 SIMU 0.01 0.02 2 C18 C19 C20 C21 C22 C23 C24 C25 C26 C27 C28 C29 C18A C19A = C20A C21A C22A C23A C24A C25A C26A C27A C28A C29A N3 SADI N3 C18 N3 C18A FLAT C21 C18 C20 C22 C19 C24 C23 C27 N3 FLAT C20A C18A C23A C21A C19A C22A C24A N3 C27A L.S. 10 PLAN 2 SIZE 0.19 0.2 0.21 TEMP 26.85 CONF LIST 4 MORE -1 BOND $H fmap 2 acta OMIT -3 50 REM REM REM WGHT 0.039500 18.256100 FVAR 0.11709 0.42186 0.27853 0.55321 ER1 3 0.729117 0.696265 0.448920 11.00000 0.03995 0.04512 = 0.03749 -0.00377 0.00490 -0.00035 SAME 0.02 0.04 O1 C37 C36A > C39A O1 5 0.694295 0.580126 0.450690 11.00000 0.09368 0.04764 = 0.06609 -0.01044 0.02273 -0.01028 C37 1 0.670065 0.472157 0.423502 11.00000 0.12388 0.06554 = 0.10914 -0.01767 0.02885 -0.01503 PART 1 AFIX 23 H37A 2 0.638570 0.462630 0.391560 21.00000 -1.20000 H37B 2 0.708278 0.433847 0.433662 21.00000 -1.20000 AFIX 23 PART 2 H37C 2 0.606574 0.470619 0.406540 -21.00000 -1.20000 H37D 2 0.708168 0.434243 0.413302 -21.00000 -1.20000 AFIX 0 PART 1 C36 1 0.734971 0.530449 0.419069 21.00000 0.10628 0.05541 = 0.09001 -0.01471 0.02486 -0.00764 AFIX 23 H36A 2 0.801352 0.519626 0.429895 21.00000 -1.20000 H36B 2 0.736039 0.545714 0.384857 21.00000 -1.20000 AFIX 0 C38 1 0.598577 0.485745 0.459177 21.00000 0.10835 0.06032 = 0.09227 -0.01347 0.02859 -0.01901 AFIX 23 H38A 2 0.601699 0.452962 0.485508 21.00000 -1.20000 H38B 2 0.533656 0.484306 0.443726 21.00000 -1.20000 AFIX 0 C39 1 0.617935 0.552016 0.479890 21.00000 0.10359 0.05651 = 0.07925 -0.00774 0.02771 -0.01372 AFIX 23 H39A 2 0.559330 0.579071 0.477624 21.00000 -1.20000 H39B 2 0.638801 0.548913 0.514578 21.00000 -1.20000 AFIX 0 PART 0 N1 4 0.584530 0.667010 0.604355 11.00000 0.04870 0.05447 = 0.03242 0.00737 0.00333 -0.00433 SAME 0.02 0.04 N3 C18A > C29A N3 4 0.564114 0.729842 0.446025 11.00000 0.03676 0.05557 = 0.03681 0.00221 0.00120 -0.00085 PART 1 C18 1 0.518794 0.758870 0.401818 41.00000 0.04260 0.05742 = 0.04013 0.00679 0.00271 -0.00194 C19 1 0.489174 0.717935 0.362317 41.00000 0.05559 0.05946 = 0.04362 0.00606 -0.00512 0.00122 C20 1 0.456009 0.748319 0.318913 41.00000 0.06378 0.06050 = 0.04773 0.00312 -0.00524 0.00599 AFIX 43 H20 2 0.437906 0.722002 0.291849 41.00000 -1.20000 AFIX 0 C21 1 0.448987 0.813583 0.314349 41.00000 0.06394 0.05741 = 0.04832 0.00738 -0.00509 0.00772 AFIX 43 H21 2 0.425044 0.831823 0.284707 41.00000 -1.20000 AFIX 0 C22 1 0.477277 0.854897 0.353706 41.00000 0.05988 0.05763 = 0.05439 0.00708 -0.00457 0.00345 AFIX 43 H22 2 0.472877 0.900527 0.350223 41.00000 -1.20000 AFIX 0 C23 1 0.512001 0.827540 0.398055 41.00000 0.05083 0.05765 = 0.04795 0.00539 -0.00208 0.00320 C24 1 0.487206 0.643683 0.368713 41.00000 0.06139 0.06705 = 0.05159 0.00206 -0.02039 0.00417 AFIX 13 H24 2 0.539428 0.631361 0.392598 41.00000 -1.20000 AFIX 0 C25 1 0.387393 0.624417 0.391201 41.00000 0.09875 0.06896 = 0.06662 0.01262 -0.01728 -0.00019 AFIX 137 H25A 2 0.382437 0.643641 0.423716 41.00000 -1.50000 H25B 2 0.383078 0.577196 0.393729 41.00000 -1.50000 H25C 2 0.334954 0.640504 0.370062 41.00000 -1.50000 AFIX 0 C26 1 0.501701 0.604851 0.321137 41.00000 0.05678 0.06276 = 0.06987 -0.01159 -0.02163 0.00907 AFIX 137 H26A 2 0.444741 0.609483 0.299771 41.00000 -1.50000 H26B 2 0.511463 0.559037 0.329075 41.00000 -1.50000 H26C 2 0.558070 0.621464 0.304462 41.00000 -1.50000 AFIX 0 C27 1 0.527815 0.873144 0.442171 41.00000 0.05926 0.06136 = 0.04980 0.00572 -0.00290 0.00540 AFIX 13 H27 2 0.563538 0.848093 0.468003 41.00000 -1.20000 AFIX 0 C28 1 0.587819 0.935620 0.431576 41.00000 0.08734 0.06817 = 0.07249 0.00172 0.00112 0.00507 AFIX 137 H28A 2 0.648250 0.923411 0.416467 41.00000 -1.50000 H28B 2 0.601655 0.958522 0.462237 41.00000 -1.50000 H28C 2 0.551040 0.963958 0.409405 41.00000 -1.50000 AFIX 0 C29 1 0.428049 0.892628 0.463499 41.00000 0.08364 0.08062 = 0.05274 0.02128 -0.00219 0.02173 AFIX 137 H29A 2 0.387973 0.912550 0.437774 41.00000 -1.50000 H29B 2 0.438072 0.923561 0.490229 41.00000 -1.50000 H29C 2 0.395943 0.853912 0.475784 41.00000 -1.50000 AFIX 0 PART 0 N4 4 0.748349 0.700928 0.357794 11.00000 0.05316 0.06758 = 0.04737 -0.00294 0.00878 -0.00479 N5 4 0.865409 0.657303 0.407776 11.00000 0.05323 0.05771 = 0.05862 -0.01023 0.00290 0.00249 C1 1 0.703485 0.692867 0.537137 11.00000 0.03444 0.04615 = 0.04879 0.00209 -0.00072 0.00420 AFIX 13 H1 2 0.746981 0.659862 0.552640 11.00000 -1.20000 AFIX 0 C2 1 0.611538 0.687964 0.556678 11.00000 0.04605 0.03116 = 0.04027 0.00006 0.00054 -0.00743 C3 1 0.518889 0.707533 0.532218 11.00000 0.03410 0.05034 = 0.04001 -0.00421 0.00870 -0.00060 C4 1 0.441796 0.702977 0.568933 11.00000 0.04880 0.04249 = 0.04978 -0.00695 0.00327 -0.00316 C5 1 0.343109 0.718763 0.568818 11.00000 0.04019 0.08427 = 0.05998 0.00377 0.00737 0.00183 AFIX 43 H5 2 0.312529 0.735004 0.540036 11.00000 -1.20000 AFIX 0 C6 1 0.290389 0.710378 0.611354 11.00000 0.04659 0.08500 = 0.07737 -0.00351 0.02060 0.00384 AFIX 43 H6 2 0.224197 0.721287 0.611470 11.00000 -1.20000 AFIX 0 C7 1 0.335016 0.686193 0.653113 11.00000 0.06435 0.09230 = 0.06191 -0.01554 0.03264 -0.01654 AFIX 43 H7 2 0.297881 0.680504 0.681385 11.00000 -1.20000 AFIX 0 C8 1 0.433014 0.669647 0.655547 11.00000 0.06750 0.07550 = 0.03886 -0.00186 0.01175 -0.01203 AFIX 43 H8 2 0.462547 0.653764 0.684714 11.00000 -1.20000 AFIX 0 C9 1 0.485101 0.677817 0.612575 11.00000 0.04848 0.04694 = 0.04372 -0.00311 0.00807 -0.00648 SAME 0.02 0.04 C10 N2A > C16A C10 1 0.651924 0.645298 0.643363 11.00000 0.06474 0.05098 = 0.04283 0.00613 0.00206 -0.00613 PART 1 AFIX 23 H10A 2 0.633648 0.664234 0.674992 31.00000 -1.20000 H10B 2 0.717919 0.659636 0.636166 31.00000 -1.20000 AFIX 23 PART 2 H10C 2 0.633232 0.665673 0.674415 -31.00000 -1.20000 H10D 2 0.717032 0.661040 0.635786 -31.00000 -1.20000 AFIX 0 PART 1 N2 4 0.697756 0.543462 0.689180 31.00000 0.10274 0.07785 = 0.06405 0.01565 -0.00915 0.00824 C11 1 0.647968 0.570489 0.646058 31.00000 0.08889 0.06733 = 0.05534 0.01111 -0.00527 0.00039 AFIX 23 H11A 2 0.579906 0.556690 0.646166 31.00000 -1.20000 H11B 2 0.677058 0.552359 0.616420 31.00000 -1.20000 AFIX 0 C12 1 0.648320 0.555403 0.734776 31.00000 0.10741 0.08507 = 0.06495 0.01716 -0.01382 0.00683 AFIX 23 H12A 2 0.578991 0.546134 0.730045 31.00000 -1.20000 H12B 2 0.655338 0.601564 0.743899 31.00000 -1.20000 AFIX 0 C13 1 0.691728 0.510555 0.778250 31.00000 0.11650 0.09631 = 0.07416 0.01988 -0.01922 0.00873 AFIX 23 H13A 2 0.695503 0.537212 0.808243 31.00000 -1.20000 H13B 2 0.645111 0.475394 0.784147 31.00000 -1.20000 AFIX 0 C14 1 0.779209 0.482938 0.772134 31.00000 0.11984 0.09926 = 0.08193 0.02240 -0.02152 0.00899 AFIX 23 H14A 2 0.769027 0.438647 0.759219 31.00000 -1.20000 H14B 2 0.811078 0.478682 0.804631 31.00000 -1.20000 AFIX 0 C15 1 0.849392 0.518864 0.737840 31.00000 0.11590 0.09763 = 0.08172 0.02104 -0.01752 0.00948 AFIX 23 H15A 2 0.885051 0.551906 0.757137 31.00000 -1.20000 H15B 2 0.896786 0.487288 0.725812 31.00000 -1.20000 AFIX 0 C16 1 0.801487 0.551495 0.694623 31.00000 0.10989 0.08726 = 0.07543 0.01945 -0.01172 0.01019 AFIX 23 H16A 2 0.815524 0.598417 0.696642 31.00000 -1.20000 H16B 2 0.831396 0.534971 0.664678 31.00000 -1.20000 AFIX 0 PART 0 C17 1 0.501947 0.726090 0.483611 11.00000 0.03668 0.04696 = 0.04845 0.00226 -0.00183 -0.00470 AFIX 43 H17 2 0.437567 0.737799 0.475663 11.00000 -1.20000 AFIX 0 C30 1 0.714319 0.722464 0.313088 11.00000 0.06228 0.08674 = 0.04742 0.00422 0.00329 -0.01600 AFIX 43 H30 2 0.650865 0.739137 0.310878 11.00000 -1.20000 AFIX 0 C31 1 0.767640 0.721040 0.271460 11.00000 0.10324 0.10497 = 0.04938 0.00614 -0.00282 -0.02217 AFIX 43 H31 2 0.740567 0.734656 0.241068 11.00000 -1.20000 AFIX 0 C32 1 0.864431 0.698671 0.274962 11.00000 0.08677 0.13387 = 0.06801 -0.01865 0.03213 -0.02584 AFIX 43 H32 2 0.903182 0.699210 0.246944 11.00000 -1.20000 AFIX 0 C33 1 0.902751 0.675903 0.319457 11.00000 0.07167 0.09453 = 0.06253 -0.01334 0.01826 -0.00481 AFIX 43 H33 2 0.966910 0.660538 0.321868 11.00000 -1.20000 AFIX 0 C34 1 0.842478 0.676359 0.361468 11.00000 0.05884 0.05225 = 0.05049 -0.01390 0.01696 -0.01514 C35 1 0.962891 0.629168 0.415762 11.00000 0.07357 0.08265 = 0.10065 -0.01451 -0.00352 0.02172 AFIX 137 H35A 2 1.011465 0.662406 0.409903 11.00000 -1.50000 H35B 2 0.971774 0.592974 0.393213 11.00000 -1.50000 H35C 2 0.969604 0.613603 0.449428 11.00000 -1.50000 AFIX 0 PART 2 C18A 1 0.519982 0.751278 0.398830 -41.00000 0.04355 0.05732 = 0.04074 0.00704 0.00252 -0.00033 C19A 1 0.491644 0.703380 0.363484 -41.00000 0.05532 0.06045 = 0.04319 0.00597 -0.00593 0.00130 C20A 1 0.449409 0.724092 0.318794 -41.00000 0.06293 0.05650 = 0.04698 0.00410 -0.00218 0.00050 AFIX 43 H20A 2 0.429335 0.692703 0.295417 -41.00000 -1.20000 AFIX 0 C21A 1 0.436823 0.788253 0.308484 -41.00000 0.06294 0.05792 = 0.04774 0.00242 -0.00467 0.00253 AFIX 43 H21A 2 0.408432 0.800608 0.278080 -41.00000 -1.20000 AFIX 0 C22A 1 0.465379 0.836614 0.342347 -41.00000 0.05991 0.05580 = 0.04880 0.00360 -0.00720 0.00206 AFIX 43 H22A 2 0.457856 0.881018 0.334207 -41.00000 -1.20000 AFIX 0 C23A 1 0.505554 0.818584 0.388811 -41.00000 0.05171 0.05919 = 0.04629 0.00463 -0.00298 0.00062 C24A 1 0.504427 0.630236 0.373574 -41.00000 0.06583 0.06439 = 0.05257 0.00346 -0.01783 0.00053 AFIX 13 H24A 2 0.560250 0.626335 0.397006 -41.00000 -1.20000 AFIX 0 C25A 1 0.415496 0.604168 0.400883 -41.00000 0.08155 0.07102 = 0.05596 0.00687 -0.01968 -0.00347 AFIX 137 H25D 2 0.407232 0.629019 0.430934 -41.00000 -1.50000 H25E 2 0.425365 0.558413 0.408985 -41.00000 -1.50000 H25F 2 0.357972 0.608680 0.379901 -41.00000 -1.50000 AFIX 0 C26A 1 0.529153 0.588450 0.329147 -41.00000 0.07730 0.07270 = 0.07293 -0.00392 -0.02661 0.01238 AFIX 137 H26D 2 0.470634 0.579940 0.309672 -41.00000 -1.50000 H26E 2 0.557033 0.547339 0.340310 -41.00000 -1.50000 H26F 2 0.575538 0.611458 0.309164 -41.00000 -1.50000 AFIX 0 C27A 1 0.528001 0.872791 0.425868 -41.00000 0.05798 0.06303 = 0.05157 0.00962 -0.00693 0.00784 AFIX 13 H27A 2 0.565560 0.852823 0.453530 -41.00000 -1.20000 AFIX 0 C28A 1 0.589082 0.930970 0.406378 -41.00000 0.08169 0.06156 = 0.06414 0.00645 0.00708 -0.00611 AFIX 137 H28D 2 0.642954 0.914205 0.387809 -41.00000 -1.50000 H28E 2 0.613775 0.956613 0.433995 -41.00000 -1.50000 H28F 2 0.548559 0.958326 0.385189 -41.00000 -1.50000 AFIX 0 C29A 1 0.433853 0.901736 0.447639 -41.00000 0.08418 0.07864 = 0.05014 0.00794 -0.00012 0.01325 AFIX 137 H29D 2 0.395070 0.921788 0.421470 -41.00000 -1.50000 H29E 2 0.450859 0.934425 0.472255 -41.00000 -1.50000 H29F 2 0.396934 0.867041 0.462766 -41.00000 -1.50000 AFIX 0 N2A 4 0.728059 0.552405 0.689310 -31.00000 0.10248 0.07492 = 0.06339 0.02021 -0.01280 0.00571 C11A 1 0.656466 0.570911 0.650832 -31.00000 0.08739 0.06610 = 0.05386 0.00741 -0.00323 -0.00326 AFIX 23 H11C 2 0.592334 0.554936 0.659973 -31.00000 -1.20000 H11D 2 0.673458 0.549950 0.619728 -31.00000 -1.20000 AFIX 0 C12A 1 0.689435 0.558899 0.738365 -31.00000 0.11382 0.08865 = 0.06946 0.01319 -0.01307 0.01406 AFIX 23 H12C 2 0.636455 0.527569 0.742499 -31.00000 -1.20000 H12D 2 0.663263 0.603053 0.742594 -31.00000 -1.20000 AFIX 0 C13A 1 0.773147 0.545597 0.779286 -31.00000 0.12538 0.09914 = 0.07577 0.01515 -0.02395 0.00935 AFIX 23 H13C 2 0.817906 0.582834 0.779550 -31.00000 -1.20000 H13D 2 0.743251 0.543832 0.811665 -31.00000 -1.20000 AFIX 0 C14A 1 0.825672 0.489661 0.773038 -31.00000 0.11929 0.10426 = 0.08565 0.02299 -0.02828 0.00555 AFIX 23 H14C 2 0.790249 0.453188 0.787622 -31.00000 -1.20000 H14D 2 0.887402 0.494086 0.791373 -31.00000 -1.20000 AFIX 0 C15A 1 0.847278 0.472319 0.719780 -31.00000 0.11246 0.09235 = 0.08781 0.02016 -0.01103 0.01072 AFIX 23 H15C 2 0.905200 0.496386 0.709995 -31.00000 -1.20000 H15D 2 0.862378 0.425552 0.718056 -31.00000 -1.20000 AFIX 0 C16A 1 0.767837 0.486729 0.684044 -31.00000 0.10937 0.08443 = 0.07911 0.01344 -0.00908 0.01218 AFIX 23 H16C 2 0.792030 0.481691 0.650590 -31.00000 -1.20000 H16D 2 0.715747 0.454752 0.688280 -31.00000 -1.20000 AFIX 0 C36A 1 0.722089 0.534826 0.411618 -21.00000 0.10658 0.05398 = 0.08500 -0.01112 0.02422 -0.00818 AFIX 23 H36C 2 0.792492 0.528179 0.411969 -21.00000 -1.20000 H36D 2 0.701398 0.551395 0.379160 -21.00000 -1.20000 AFIX 0 C38A 1 0.658967 0.472220 0.475962 -21.00000 0.11523 0.05941 = 0.09081 -0.00603 0.02070 -0.01503 AFIX 23 H38C 2 0.715445 0.452226 0.492575 -21.00000 -1.20000 H38D 2 0.600639 0.448024 0.484964 -21.00000 -1.20000 AFIX 0 C39A 1 0.650355 0.542742 0.489764 -21.00000 0.10694 0.05871 = 0.07967 -0.00730 0.02668 -0.01637 AFIX 23 H39C 2 0.582017 0.554891 0.492880 -21.00000 -1.20000 H39D 2 0.684155 0.551107 0.521302 -21.00000 -1.20000 AFIX 0 HKLF 4 REM 210819b_0m_a.res in C2/c REM wR2 = 0.1015, GooF = S = 1.053, Restrained GooF = 1.020 for all data REM R1 = 0.0485 for 4473 Fo > 4sig(Fo) and 0.0878 for all 6538 data REM 625 parameters refined using 781 restraints END WGHT 0.0395 18.2729 REM Highest difference peak 1.417, deepest hole -0.553, 1-sigma level 0.096 Q1 1 0.6635 0.6972 0.4564 11.00000 0.05 1.42 Q2 1 0.7981 0.6965 0.4431 11.00000 0.05 1.04 ; _shelx_res_checksum 50170 _shelx_hkl_file ; 2 0 0 1916.51 62.89 2 0 0 1874.71 63.39 -2 0 0 1886.21 64.79 4 0 0 4267.57 139.19 4 0 0 4198.88 140.29 4 0 0 4164.18 136.69 -4 0 0 4122.59 143.19 6 0 0 411.96 21.20 6 0 0 369.66 14.00 -6 0 0 355.66 27.30 6 0 0 396.16 18.60 -8 0 0 402.26 38.10 8 0 0 406.46 22.20 8 0 0 409.16 25.00 -10 0 0 64.99 30.80 10 0 0 83.69 18.80 10 0 0 43.20 14.00 12 0 0 19.10 16.40 -12 0 0 24.10 36.50 12 0 0 2.20 17.60 -14 0 0 74.09 42.40 14 0 0 81.69 24.40 -14 0 0 51.19 19.70 -16 0 0 76.79 39.60 16 0 0 44.70 27.50 -16 0 0 19.80 22.40 -1 -1 0 299.47 10.90 1 -1 0 288.17 10.60 -1 -1 0 279.17 10.40 -1 1 0 285.37 11.10 -1 1 0 302.77 10.50 1 1 0 292.67 10.50 3 -1 0 792.32 31.20 -3 -1 0 834.42 34.30 3 -1 0 839.52 30.40 3 1 0 827.02 30.20 -3 1 0 826.12 27.90 -3 1 0 817.52 34.90 3 1 0 801.12 30.70 3 1 0 848.82 28.70 5 -1 0 451.15 23.50 5 -1 0 466.65 20.40 -5 -1 0 465.35 29.40 -5 1 0 459.75 16.10 5 1 0 451.05 21.80 5 1 0 465.85 17.90 5 1 0 478.85 20.40 -5 1 0 489.85 28.70 7 -1 0 129.39 15.10 -7 -1 0 133.19 22.00 7 -1 0 137.39 13.80 -7 1 0 138.39 24.70 7 1 0 115.59 8.90 7 1 0 156.78 13.60 7 1 0 126.79 15.60 -9 -1 0 132.59 28.10 9 -1 0 132.09 20.30 9 -1 0 133.09 16.50 9 1 0 152.48 16.90 -9 1 0 106.69 30.50 9 1 0 158.08 19.90 11 -1 0 34.40 20.00 11 -1 0 68.59 17.90 -11 -1 0 62.79 36.70 11 1 0 41.10 17.40 -11 1 0 -0.30 32.90 11 1 0 40.70 17.80 -13 -1 0 12.40 36.40 13 -1 0 78.29 22.00 -13 -1 0 37.00 17.00 13 -1 0 106.99 19.10 13 1 0 81.99 19.70 -13 1 0 79.69 35.20 -15 -1 0 5.00 19.40 15 -1 0 -6.40 18.20 -15 -1 0 -17.80 39.60 15 -1 0 38.30 26.70 15 1 0 21.40 22.50 -15 1 0 2.40 37.20 -15 1 0 -34.10 17.40 -17 -1 0 130.59 43.20 17 -1 0 15.20 37.10 -17 1 0 111.89 49.40 17 1 0 50.69 36.90 0 -2 0 7338.57 234.88 0 -2 0 7159.08 235.38 0 2 0 7011.50 234.28 0 2 0 7164.48 234.38 -2 -2 0 19.00 3.70 2 -2 0 17.50 4.40 -2 -2 0 14.90 5.40 -2 2 0 16.70 5.90 -2 2 0 16.60 4.10 2 2 0 20.20 4.10 2 2 0 11.50 4.00 4 -2 0 3168.68 106.79 -4 -2 0 3213.18 106.89 -4 -2 0 3158.18 109.59 4 -2 0 3128.59 108.09 -4 2 0 3202.18 104.89 -4 2 0 3179.58 110.79 4 2 0 3180.88 107.39 4 2 0 3206.18 105.89 6 -2 0 563.34 26.20 6 -2 0 576.64 24.40 -6 -2 0 521.55 23.50 -6 -2 0 578.64 33.10 6 2 0 525.05 24.80 -6 2 0 523.05 34.30 6 2 0 520.05 22.20 -6 2 0 524.25 18.90 -8 -2 0 306.87 20.20 -8 -2 0 333.57 35.80 8 -2 0 341.97 25.70 8 -2 0 326.97 21.10 -8 2 0 340.57 34.80 8 2 0 300.47 22.10 -10 -2 0 36.50 31.00 10 -2 0 47.70 18.70 10 -2 0 54.19 16.20 -10 -2 0 15.80 16.00 10 2 0 46.20 15.60 -10 2 0 56.09 33.10 12 -2 0 -16.30 14.90 12 -2 0 18.20 18.00 -12 -2 0 -4.40 14.00 -12 -2 0 -21.00 31.00 -12 2 0 -29.50 35.40 12 2 0 -15.10 15.20 14 -2 0 36.60 18.40 -14 -2 0 24.60 38.50 -14 -2 0 16.10 18.40 14 -2 0 72.79 24.80 14 2 0 42.90 22.60 -14 2 0 46.80 36.90 -16 -2 0 131.49 42.30 16 -2 0 44.20 20.70 16 -2 0 60.69 29.30 -16 -2 0 11.20 23.00 16 2 0 33.30 29.30 -16 2 0 57.09 45.20 1 -3 0 247.38 11.60 1 -3 0 243.28 10.50 -1 -3 0 254.07 9.60 -1 -3 0 234.58 10.80 1 3 0 233.28 12.10 -1 3 0 253.17 12.10 -1 3 0 239.08 11.80 1 3 0 251.37 9.70 3 -3 0 241.88 16.80 3 -3 0 264.97 21.30 -3 -3 0 262.07 14.90 -3 -3 0 265.17 18.80 3 3 0 300.87 17.50 3 3 0 266.47 14.80 -3 3 0 268.17 23.20 -3 3 0 258.87 16.50 5 -3 0 921.31 36.80 5 -3 0 886.11 35.10 -5 -3 0 888.31 34.50 -5 -3 0 973.10 40.20 5 3 0 909.51 34.50 -5 3 0 870.61 40.40 -5 3 0 898.51 32.40 5 3 0 944.11 36.00 7 -3 0 1056.69 41.20 -7 -3 0 1045.60 47.70 7 -3 0 1103.29 43.80 -7 -3 0 1031.00 41.10 -7 3 0 1021.20 35.50 -7 3 0 969.10 49.50 7 3 0 961.80 39.70 7 3 0 1053.79 41.90 -9 -3 0 678.53 34.40 9 -3 0 620.44 31.80 9 -3 0 634.94 36.40 -9 -3 0 725.53 45.60 -9 3 0 717.83 48.40 9 3 0 681.73 35.90 -11 -3 0 319.27 42.40 -11 -3 0 275.77 28.60 11 -3 0 274.17 32.80 11 -3 0 246.08 27.40 11 3 0 253.27 26.30 -11 3 0 315.47 40.80 13 -3 0 255.47 30.90 13 -3 0 286.47 27.70 -13 -3 0 317.27 43.20 -13 -3 0 289.77 30.10 -13 3 0 292.57 43.10 13 3 0 262.27 28.00 -15 -3 0 131.39 37.20 15 -3 0 39.70 19.50 15 -3 0 100.59 30.10 -15 -3 0 90.09 22.60 -15 3 0 11.40 38.50 15 3 0 86.29 24.90 -17 -3 0 133.59 42.90 17 -3 0 43.20 35.50 17 3 0 62.39 33.20 -17 3 0 117.29 52.19 0 -4 0 917.11 34.60 0 -4 0 926.01 32.50 0 4 0 938.61 31.90 0 4 0 969.20 35.20 2 -4 0 2137.19 74.99 2 -4 0 2205.88 74.99 -2 -4 0 2130.49 74.09 -2 -4 0 2178.08 72.99 -2 4 0 2165.58 74.59 2 4 0 2217.18 75.69 2 4 0 2144.99 73.09 -2 4 0 2160.38 74.99 4 -4 0 351.76 20.50 -4 -4 0 345.77 20.10 4 -4 0 371.86 19.10 -4 -4 0 346.57 17.40 4 4 0 361.86 17.50 4 4 0 356.56 19.00 -4 4 0 362.36 18.20 -4 4 0 353.36 22.50 -6 -4 0 107.09 17.10 6 -4 0 89.09 11.80 -6 -4 0 76.99 11.50 6 -4 0 82.99 14.30 6 4 0 71.09 11.00 6 4 0 64.49 10.90 -6 4 0 72.19 8.20 -6 4 0 80.39 18.50 8 -4 0 -8.20 15.10 8 -4 0 10.80 11.60 -8 -4 0 17.00 20.60 -8 -4 0 6.90 11.20 -8 4 0 5.40 5.40 8 4 0 -25.00 10.90 -8 4 0 67.49 24.10 8 4 0 4.80 11.20 -10 -4 0 13.90 26.00 10 -4 0 37.10 16.20 -10 -4 0 -9.90 13.40 10 -4 0 23.10 18.70 -10 4 0 14.60 31.20 10 4 0 28.60 17.80 12 -4 0 0.60 19.40 -12 -4 0 17.50 28.20 -12 -4 0 2.30 16.70 12 -4 0 12.30 15.80 -12 4 0 64.79 34.80 12 4 0 -14.90 15.30 14 -4 0 17.20 17.30 14 -4 0 16.50 24.60 -14 -4 0 7.90 30.50 -14 -4 0 18.80 18.40 14 4 0 41.30 21.40 -14 4 0 -57.59 34.40 -16 -4 0 -6.00 23.80 16 -4 0 67.99 34.30 16 -4 0 4.00 18.60 -16 -4 0 80.09 33.80 16 4 0 10.90 28.50 -16 4 0 -10.10 39.70 -1 -5 0 879.21 31.20 1 -5 0 853.81 35.70 -1 -5 0 868.31 34.60 1 -5 0 865.81 31.60 1 5 0 897.11 31.20 1 5 0 907.61 37.40 -1 5 0 901.81 36.20 -3 -5 0 94.49 10.50 3 -5 0 76.59 12.50 -3 -5 0 87.29 8.90 3 -5 0 98.19 11.30 -3 5 0 88.79 11.60 3 5 0 71.99 11.40 3 5 0 77.89 8.20 -3 5 0 85.39 12.40 5 -5 0 987.00 41.10 -5 -5 0 1026.30 40.10 5 -5 0 1013.50 39.40 -5 -5 0 997.40 38.50 -5 5 0 1005.70 38.00 5 5 0 991.10 38.30 5 5 0 1025.30 39.70 -5 5 0 956.30 42.90 -7 -5 0 1249.28 48.00 7 -5 0 1265.07 48.70 -7 -5 0 1299.07 52.89 7 -5 0 1273.27 51.89 -7 5 0 1210.18 55.79 7 5 0 1165.38 49.10 7 5 0 1238.58 48.50 -7 5 0 1237.28 44.80 9 -5 0 636.34 41.10 -9 -5 0 800.32 46.70 -9 -5 0 733.73 37.10 9 -5 0 630.14 35.40 9 5 0 729.83 35.90 -9 5 0 705.13 49.50 -11 -5 0 495.15 49.60 11 -5 0 437.36 32.00 11 -5 0 414.96 37.70 -11 -5 0 486.55 34.40 -11 5 0 461.55 52.59 11 5 0 502.55 33.50 13 -5 0 291.17 26.50 -13 -5 0 288.07 28.60 -13 -5 0 362.16 41.80 13 -5 0 324.17 35.60 13 5 0 306.07 32.00 -13 5 0 297.97 41.80 15 -5 0 166.18 31.10 -15 -5 0 85.49 24.50 -15 -5 0 177.58 38.30 15 -5 0 117.19 22.20 15 5 0 119.79 24.10 -15 5 0 137.09 47.20 17 -5 0 57.09 41.30 17 5 0 46.70 33.50 -17 5 0 7.30 43.80 0 -6 0 1777.92 62.29 0 -6 0 1710.13 58.79 0 6 0 1648.64 62.79 0 6 0 1755.02 58.19 -2 -6 0 402.56 17.40 2 -6 0 429.66 22.50 2 -6 0 429.16 21.00 -2 -6 0 417.66 20.70 2 6 0 427.86 17.70 2 6 0 450.45 23.30 -2 6 0 432.76 21.50 -2 6 0 440.76 23.80 -4 -6 0 66.99 9.00 -4 -6 0 67.69 10.40 4 -6 0 58.39 11.10 4 -6 0 73.39 12.80 -4 6 0 53.09 10.70 4 6 0 69.69 9.00 4 6 0 35.30 10.80 -4 6 0 81.29 14.60 -6 -6 0 121.89 15.70 6 -6 0 121.49 14.50 -6 -6 0 94.79 12.50 6 -6 0 79.89 15.70 6 6 0 99.39 15.40 -6 6 0 102.49 19.30 6 6 0 124.89 15.10 -6 6 0 98.99 12.00 8 -6 0 163.38 18.60 8 -6 0 184.98 22.40 -8 -6 0 161.28 18.50 -8 -6 0 162.98 23.20 8 6 0 104.39 18.30 -8 6 0 188.88 30.50 8 6 0 163.28 17.50 -8 6 0 140.39 15.10 10 -6 0 36.60 18.20 -10 -6 0 13.20 25.70 -10 -6 0 -19.00 16.50 10 -6 0 20.30 16.70 10 6 0 11.30 15.80 -10 6 0 -14.20 31.50 12 -6 0 2.80 15.50 -12 -6 0 29.70 26.10 -12 -6 0 -4.70 14.80 12 -6 0 39.10 18.60 -12 6 0 -26.20 29.70 12 6 0 14.10 15.60 -14 -6 0 -1.40 20.10 14 -6 0 3.60 17.90 -14 -6 0 28.20 29.80 14 -6 0 10.20 23.70 -14 6 0 -49.80 33.90 14 6 0 -22.00 16.60 16 -6 0 41.60 20.80 -16 -6 0 21.70 26.40 16 -6 0 21.50 30.00 -16 6 0 5.50 46.50 16 6 0 20.10 21.20 1 -7 0 812.92 29.70 1 -7 0 802.22 34.30 -1 -7 0 798.12 33.50 -1 -7 0 834.32 29.90 1 7 0 800.22 35.50 1 7 0 841.62 29.80 -1 7 0 826.42 35.20 3 -7 0 207.98 17.20 3 -7 0 215.18 18.10 -3 -7 0 219.18 12.30 -3 -7 0 216.08 15.70 -3 7 0 225.48 19.20 3 7 0 218.08 12.70 3 7 0 235.08 20.30 -3 7 0 200.68 18.20 5 -7 0 1129.19 49.40 5 -7 0 1199.88 48.20 -5 -7 0 1257.17 46.30 -5 -7 0 1240.08 47.50 -5 7 0 1213.58 47.80 5 7 0 1250.67 46.20 -5 7 0 1244.58 52.49 7 -7 0 280.97 26.90 -7 -7 0 325.37 22.50 7 -7 0 347.37 24.10 -7 -7 0 326.87 24.50 7 7 0 352.36 22.90 -7 7 0 351.26 21.90 7 7 0 324.87 27.90 -7 7 0 314.47 35.40 9 -7 0 393.36 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22 47.00 17.90 9 1 22 2.20 15.60 -9 1 -22 58.39 25.60 -11 -1 -22 2.60 16.50 11 -1 22 9.80 20.50 11 -1 22 -19.20 19.70 11 1 22 0.80 21.30 -13 -1 -22 -45.70 21.10 13 1 22 -29.30 27.60 -13 1 -22 10.30 22.40 -12 -2 22 67.49 41.10 12 -2 -22 54.69 28.00 12 2 -22 87.69 29.50 -12 2 22 72.29 37.80 -10 -2 22 175.78 35.90 10 -2 -22 147.09 31.30 -10 2 22 226.98 37.20 10 2 -22 139.29 23.90 10 2 -22 162.68 33.70 -10 2 22 105.69 23.80 8 -2 -22 236.48 36.40 -8 -2 22 218.68 31.20 -8 2 22 259.47 35.40 8 2 -22 180.68 24.90 8 2 -22 186.08 31.00 -8 2 22 224.38 27.50 -6 -2 22 449.36 34.50 -6 -2 22 416.06 37.00 6 -2 -22 350.26 40.60 6 2 -22 421.46 44.00 -6 2 22 480.15 36.40 -6 2 22 395.36 33.30 4 -2 -22 325.27 35.30 -4 -2 22 229.48 27.60 -4 -2 22 295.47 35.20 -4 2 22 337.37 32.70 -4 2 22 289.07 28.60 4 2 -22 325.87 36.10 2 -2 -22 357.76 34.90 -2 -2 22 278.37 32.90 -2 -2 22 296.07 27.80 2 2 -22 354.06 32.80 -2 2 22 363.26 35.30 -2 2 22 315.17 28.10 0 -2 -22 172.68 23.60 0 -2 22 125.59 22.00 0 -2 22 190.68 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105.29 30.80 -9 3 22 44.70 26.60 9 3 -22 48.90 19.80 -7 -3 22 44.20 20.20 7 -3 -22 4.10 25.00 7 3 -22 -5.80 25.70 7 3 -22 19.20 18.20 -7 3 22 18.90 19.80 -7 3 22 22.50 23.30 -5 -3 22 13.80 17.80 -5 -3 22 25.50 16.60 5 -3 -22 12.40 23.70 -5 3 22 -4.90 20.20 -5 3 22 7.30 18.80 5 3 -22 -9.00 25.70 5 3 -22 2.10 15.50 -3 -3 22 147.39 21.90 3 -3 -22 141.79 29.20 -3 -3 22 186.18 27.00 -3 3 22 187.18 25.60 -3 3 22 207.78 26.00 3 3 -22 190.48 29.30 -1 -3 22 328.87 30.40 1 -3 -22 374.76 33.80 -1 -3 22 320.67 30.80 1 3 -22 361.46 33.40 -1 3 22 340.27 31.80 1 -3 22 184.18 23.80 -1 -3 -22 250.87 28.60 1 -3 22 262.77 30.90 1 3 22 244.68 23.80 -1 3 -22 285.27 27.80 1 3 22 189.58 24.10 3 -3 22 326.07 30.30 -3 -3 -22 355.56 26.50 3 -3 22 363.56 26.20 -3 -3 -22 398.86 32.50 3 -3 22 357.06 30.20 -3 3 -22 387.66 27.30 3 3 22 281.57 31.80 3 3 22 405.66 38.70 -3 3 -22 357.16 33.90 -5 -3 -22 441.36 28.40 5 -3 22 397.66 27.40 5 -3 22 381.56 31.30 5 3 22 397.36 30.70 5 3 22 397.96 28.80 -5 3 -22 431.66 31.40 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22.70 3 1 33 22.70 29.80 -4 -2 33 59.09 34.30 4 -2 -33 26.00 31.70 -4 2 33 -19.30 27.10 4 2 -33 36.00 28.60 -2 -2 33 38.10 29.50 2 -2 -33 38.20 31.60 2 2 -33 41.60 25.90 -2 2 33 51.79 30.70 0 -2 -33 -31.30 27.80 0 -2 33 51.39 28.90 0 2 -33 41.40 26.00 0 2 33 39.50 32.60 -2 -2 -33 68.99 28.50 2 2 33 27.10 30.40 -2 2 -33 20.70 22.10 -4 2 -33 38.10 24.90 4 2 33 57.59 31.60 5 -3 -33 49.30 36.70 -5 -3 33 31.40 37.30 5 3 -33 20.70 33.40 -5 3 33 -15.20 29.40 3 -3 -33 -25.40 31.00 -3 -3 33 7.30 28.70 -3 3 33 41.90 32.10 3 3 -33 -15.10 20.00 -1 -3 33 -12.60 27.90 1 -3 -33 1.00 29.50 1 3 -33 5.80 21.80 -1 3 33 13.80 33.00 1 -3 33 -20.00 24.90 -1 -3 -33 -12.40 24.00 1 3 33 -1.40 31.50 -1 3 -33 11.00 21.40 -3 -3 -33 -13.20 26.20 -3 3 -33 13.70 24.20 3 3 33 14.80 31.00 4 -4 -33 37.70 33.30 -4 -4 33 26.60 35.20 4 4 -33 50.19 34.80 -4 4 33 5.20 25.60 2 -4 -33 11.50 29.10 -2 -4 33 66.99 32.30 2 4 -33 76.89 24.70 -2 4 33 97.99 37.00 0 -4 33 104.09 30.30 0 -4 -33 75.39 32.10 0 4 33 119.09 33.20 0 4 -33 64.49 26.20 -2 -4 -33 45.90 29.20 2 -4 33 31.80 29.10 -2 4 -33 80.29 24.90 2 4 33 100.99 33.90 -4 -4 -33 82.19 27.30 4 4 33 99.29 34.30 -4 4 -33 69.49 27.10 -5 -5 33 7.00 38.30 5 -5 -33 -31.50 32.40 -3 -5 33 23.90 30.00 3 -5 -33 1.00 34.50 -3 5 33 17.70 31.40 3 5 -33 3.80 24.40 -1 -5 33 -26.50 29.00 1 -5 -33 -8.90 31.20 1 5 -33 8.30 21.70 -1 5 33 -10.70 30.60 -1 -5 -33 -4.40 28.80 1 -5 33 18.10 29.30 1 5 33 17.40 29.90 -1 5 -33 -1.70 20.30 3 -5 33 -30.10 29.10 -3 -5 -33 -25.40 24.20 3 5 33 17.80 33.20 -3 5 -33 13.10 24.60 4 -6 -33 -12.60 32.30 -4 -6 33 24.20 37.30 2 -6 -33 48.10 31.30 -2 -6 33 59.29 30.30 -2 6 33 104.49 39.60 2 6 -33 70.09 26.20 0 -6 33 79.49 29.80 0 -6 -33 100.49 30.70 0 6 -33 84.89 27.30 0 6 33 119.29 38.70 -2 -6 -33 34.50 26.60 2 -6 33 42.90 29.20 2 6 33 49.50 36.10 -2 6 -33 70.69 27.10 3 -7 -33 14.90 32.40 -3 -7 33 34.00 37.50 1 -7 -33 -33.10 31.30 -1 -7 33 -2.30 32.40 -1 7 33 8.30 38.80 1 7 -33 8.40 23.60 -1 -7 -33 -25.00 30.10 1 -7 33 6.80 31.80 1 7 33 29.20 34.60 -1 7 -33 -32.50 21.30 2 -8 -33 -35.20 50.99 -2 -8 33 13.70 35.50 0 -8 33 49.80 34.70 0 -8 -33 5.50 32.00 0 8 -33 17.60 26.40 0 8 33 65.59 57.19 4 0 -34 54.59 57.89 -2 0 34 -1.90 31.80 0 0 34 7.30 33.80 2 0 34 3.50 29.30 3 -1 -34 0.50 33.90 -3 -1 34 14.40 35.90 -3 -1 34 -0.70 38.00 3 1 -34 9.00 23.40 -3 1 34 21.60 36.50 1 -1 -34 -52.29 29.00 -1 -1 34 25.70 31.30 1 1 -34 33.80 23.20 -1 1 34 19.50 31.00 1 -1 34 13.10 32.90 -1 1 -34 37.70 25.60 1 1 34 -6.90 33.20 3 1 34 52.19 34.30 -3 1 -34 8.60 22.40 4 -2 -34 -52.09 34.70 -4 -2 34 75.39 37.60 2 -2 -34 3.20 33.30 -2 -2 34 20.30 32.00 2 2 -34 -16.80 21.20 -2 2 34 12.30 32.20 0 -2 -34 25.50 30.50 0 2 -34 9.40 22.30 0 2 34 2.70 34.00 -2 -2 -34 1.30 31.30 2 2 34 -15.40 32.20 -2 2 -34 19.40 25.50 3 -3 -34 37.10 36.20 -3 -3 34 83.99 37.80 -1 -3 34 12.60 31.50 1 -3 -34 -11.70 32.00 1 3 -34 51.19 27.10 -1 3 34 89.19 38.90 -1 -3 -34 -10.20 30.30 1 3 34 66.69 36.80 -1 3 -34 97.79 27.10 2 -4 -34 -87.69 31.00 -2 -4 34 -4.00 33.30 0 -4 34 -22.20 29.20 0 -4 -34 -21.20 31.70 0 4 -34 32.00 26.30 0 4 34 21.20 32.60 -2 -4 -34 -32.20 28.50 2 -4 34 -16.10 31.10 -2 4 -34 14.60 24.20 2 4 34 29.90 31.70 1 -5 -34 48.30 34.50 -1 -5 34 103.39 36.60 1 5 -34 93.29 30.60 -1 -5 -34 17.50 31.50 1 -5 34 50.09 29.50 -1 5 -34 78.79 25.90 1 5 34 75.59 39.00 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 59712 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Er1 Er 0.72912(2) 0.69626(2) 0.44892(2) 0.04079(11) Uani 1 1 d . . . . . O1 O 0.6943(4) 0.5801(2) 0.45069(18) 0.0688(14) Uani 1 1 d D U . . . C37 C 0.6701(8) 0.4722(4) 0.4235(4) 0.099(2) Uani 1 1 d D U . . . H37A H 0.638570 0.462630 0.391560 0.119 Uiso 0.42(2) 1 calc R U P A 1 H37B H 0.708278 0.433847 0.433662 0.119 Uiso 0.42(2) 1 calc R U P A 1 H37C H 0.606574 0.470619 0.406540 0.119 Uiso 0.58(2) 1 calc R U P A 2 H37D H 0.708168 0.434243 0.413302 0.119 Uiso 0.58(2) 1 calc R U P A 2 C36 C 0.735(2) 0.5304(9) 0.4191(13) 0.084(4) Uani 0.42(2) 1 d D U P A 1 H36A H 0.801352 0.519626 0.429895 0.100 Uiso 0.42(2) 1 calc R U P A 1 H36B H 0.736039 0.545714 0.384857 0.100 Uiso 0.42(2) 1 calc R U P A 1 C38 C 0.599(2) 0.4857(10) 0.4592(10) 0.087(3) Uani 0.42(2) 1 d D U P A 1 H38A H 0.601699 0.452962 0.485508 0.104 Uiso 0.42(2) 1 calc R U P A 1 H38B H 0.533656 0.484306 0.443726 0.104 Uiso 0.42(2) 1 calc R U P A 1 C39 C 0.6179(18) 0.5520(9) 0.4799(9) 0.079(3) Uani 0.42(2) 1 d D U P A 1 H39A H 0.559330 0.579071 0.477624 0.095 Uiso 0.42(2) 1 calc R U P A 1 H39B H 0.638801 0.548913 0.514578 0.095 Uiso 0.42(2) 1 calc R U P A 1 N1 N 0.5845(4) 0.6670(3) 0.60435(18) 0.0452(14) Uani 1 1 d . . . . . N3 N 0.5641(4) 0.7298(3) 0.44602(18) 0.0430(13) Uani 1 1 d D U . . . C18 C 0.5188(9) 0.7589(7) 0.4018(4) 0.047(2) Uani 0.55(2) 1 d D U P B 1 C19 C 0.4892(14) 0.7179(8) 0.3623(5) 0.053(2) Uani 0.55(2) 1 d D U P B 1 C20 C 0.4560(11) 0.7483(9) 0.3189(5) 0.057(3) Uani 0.55(2) 1 d D U P B 1 H20 H 0.437906 0.722002 0.291849 0.069 Uiso 0.55(2) 1 calc R U P B 1 C21 C 0.4490(13) 0.8136(10) 0.3143(6) 0.057(3) Uani 0.55(2) 1 d D U P B 1 H21 H 0.425044 0.831823 0.284707 0.068 Uiso 0.55(2) 1 calc R U P B 1 C22 C 0.4773(13) 0.8549(9) 0.3537(6) 0.057(3) Uani 0.55(2) 1 d D U P B 1 H22 H 0.472877 0.900527 0.350223 0.069 Uiso 0.55(2) 1 calc R U P B 1 C23 C 0.5120(13) 0.8275(7) 0.3981(6) 0.052(2) Uani 0.55(2) 1 d D U P B 1 C24 C 0.4872(13) 0.6437(8) 0.3687(7) 0.060(3) Uani 0.55(2) 1 d D U P B 1 H24 H 0.539428 0.631361 0.392598 0.072 Uiso 0.55(2) 1 calc R U P B 1 C25 C 0.3874(15) 0.6244(11) 0.3912(8) 0.078(5) Uani 0.55(2) 1 d D U P B 1 H25A H 0.382437 0.643641 0.423716 0.118 Uiso 0.55(2) 1 calc R U P B 1 H25B H 0.383078 0.577196 0.393729 0.118 Uiso 0.55(2) 1 calc R U P B 1 H25C H 0.334954 0.640504 0.370062 0.118 Uiso 0.55(2) 1 calc R U P B 1 C26 C 0.5017(15) 0.6049(10) 0.3211(7) 0.063(5) Uani 0.55(2) 1 d D U P B 1 H26A H 0.444741 0.609483 0.299771 0.095 Uiso 0.55(2) 1 calc R U P B 1 H26B H 0.511463 0.559037 0.329075 0.095 Uiso 0.55(2) 1 calc R U P B 1 H26C H 0.558070 0.621464 0.304462 0.095 Uiso 0.55(2) 1 calc R U P B 1 C27 C 0.5278(13) 0.8731(8) 0.4422(6) 0.057(3) Uani 0.55(2) 1 d D U P B 1 H27 H 0.563538 0.848093 0.468003 0.068 Uiso 0.55(2) 1 calc R U P B 1 C28 C 0.5878(16) 0.9356(9) 0.4316(8) 0.076(5) Uani 0.55(2) 1 d D U P B 1 H28A H 0.648250 0.923411 0.416467 0.114 Uiso 0.55(2) 1 calc R U P B 1 H28B H 0.601655 0.958522 0.462237 0.114 Uiso 0.55(2) 1 calc R U P B 1 H28C H 0.551040 0.963958 0.409405 0.114 Uiso 0.55(2) 1 calc R U P B 1 C29 C 0.4280(16) 0.8926(12) 0.4635(8) 0.072(5) Uani 0.55(2) 1 d D U P B 1 H29A H 0.387973 0.912550 0.437774 0.109 Uiso 0.55(2) 1 calc R U P B 1 H29B H 0.438072 0.923561 0.490229 0.109 Uiso 0.55(2) 1 calc R U P B 1 H29C H 0.395943 0.853912 0.475784 0.109 Uiso 0.55(2) 1 calc R U P B 1 N4 N 0.7483(4) 0.7009(3) 0.3578(2) 0.0559(15) Uani 1 1 d . . . . . N5 N 0.8654(4) 0.6573(3) 0.4078(2) 0.0565(16) Uani 1 1 d . . . . . C1 C 0.7035(4) 0.6929(3) 0.5371(2) 0.0432(15) Uani 1 1 d . . . . . H1 H 0.746981 0.659862 0.552640 0.052 Uiso 1 1 calc R U . . . C2 C 0.6115(5) 0.6880(3) 0.5567(2) 0.0392(15) Uani 1 1 d . . . . . C3 C 0.5189(4) 0.7075(3) 0.5322(2) 0.0414(16) Uani 1 1 d . . . . . C4 C 0.4418(5) 0.7030(3) 0.5689(2) 0.0470(16) Uani 1 1 d . . . . . C5 C 0.3431(5) 0.7188(4) 0.5688(3) 0.061(2) Uani 1 1 d . . . . . H5 H 0.312529 0.735004 0.540036 0.074 Uiso 1 1 calc R U . . . C6 C 0.2904(6) 0.7104(4) 0.6114(3) 0.069(2) Uani 1 1 d . . . . . H6 H 0.224197 0.721287 0.611470 0.083 Uiso 1 1 calc R U . . . C7 C 0.3350(6) 0.6862(4) 0.6531(3) 0.072(2) Uani 1 1 d . . . . . H7 H 0.297881 0.680504 0.681385 0.087 Uiso 1 1 calc R U . . . C8 C 0.4330(6) 0.6696(4) 0.6555(3) 0.060(2) Uani 1 1 d . . . . . H8 H 0.462547 0.653764 0.684714 0.073 Uiso 1 1 calc R U . . . C9 C 0.4851(5) 0.6778(3) 0.6126(2) 0.0463(17) Uani 1 1 d . . . . . C10 C 0.6519(5) 0.6453(3) 0.6434(2) 0.0528(17) Uani 1 1 d D U . . . H10A H 0.633648 0.664234 0.674992 0.063 Uiso 0.279(7) 1 calc R U P C 1 H10B H 0.717919 0.659636 0.636166 0.063 Uiso 0.279(7) 1 calc R U P C 1 H10C H 0.633232 0.665673 0.674415 0.063 Uiso 0.721(7) 1 calc R U P C 2 H10D H 0.717032 0.661040 0.635786 0.063 Uiso 0.721(7) 1 calc R U P C 2 N2 N 0.6978(18) 0.5435(14) 0.6892(9) 0.082(3) Uani 0.279(7) 1 d D U P C 1 C11 C 0.648(4) 0.5705(9) 0.6461(13) 0.071(3) Uani 0.279(7) 1 d D U P C 1 H11A H 0.579906 0.556690 0.646166 0.085 Uiso 0.279(7) 1 calc R U P C 1 H11B H 0.677058 0.552359 0.616420 0.085 Uiso 0.279(7) 1 calc R U P C 1 C12 C 0.648(2) 0.555(2) 0.7348(11) 0.086(3) Uani 0.279(7) 1 d D U P C 1 H12A H 0.578991 0.546134 0.730045 0.103 Uiso 0.279(7) 1 calc R U P C 1 H12B H 0.655338 0.601564 0.743899 0.103 Uiso 0.279(7) 1 calc R U P C 1 C13 C 0.692(2) 0.5106(17) 0.7783(10) 0.096(3) Uani 0.279(7) 1 d D U P C 1 H13A H 0.695503 0.537212 0.808243 0.115 Uiso 0.279(7) 1 calc R U P C 1 H13B H 0.645111 0.475394 0.784147 0.115 Uiso 0.279(7) 1 calc R U P C 1 C14 C 0.779(2) 0.4829(19) 0.7721(13) 0.101(3) Uani 0.279(7) 1 d D U P C 1 H14A H 0.769027 0.438647 0.759219 0.121 Uiso 0.279(7) 1 calc R U P C 1 H14B H 0.811078 0.478682 0.804631 0.121 Uiso 0.279(7) 1 calc R U P C 1 C15 C 0.8494(19) 0.5189(19) 0.7378(12) 0.099(3) Uani 0.279(7) 1 d D U P C 1 H15A H 0.885051 0.551906 0.757137 0.118 Uiso 0.279(7) 1 calc R U P C 1 H15B H 0.896786 0.487288 0.725812 0.118 Uiso 0.279(7) 1 calc R U P C 1 C16 C 0.8015(19) 0.5515(17) 0.6946(10) 0.091(3) Uani 0.279(7) 1 d D U P C 1 H16A H 0.815524 0.598417 0.696642 0.109 Uiso 0.279(7) 1 calc R U P C 1 H16B H 0.831396 0.534971 0.664678 0.109 Uiso 0.279(7) 1 calc R U P C 1 C17 C 0.5019(5) 0.7261(3) 0.4836(2) 0.0441(16) Uani 1 1 d . . . . . H17 H 0.437567 0.737799 0.475663 0.053 Uiso 1 1 calc R U . . . C30 C 0.7143(6) 0.7225(4) 0.3131(3) 0.065(2) Uani 1 1 d . . . . . H30 H 0.650865 0.739137 0.310878 0.079 Uiso 1 1 calc R U . . . C31 C 0.7676(8) 0.7210(5) 0.2715(3) 0.086(3) Uani 1 1 d . . . . . H31 H 0.740567 0.734656 0.241068 0.103 Uiso 1 1 calc R U . . . C32 C 0.8644(7) 0.6987(5) 0.2750(3) 0.096(3) Uani 1 1 d . . . . . H32 H 0.903182 0.699210 0.246944 0.115 Uiso 1 1 calc R U . . . C33 C 0.9028(6) 0.6759(4) 0.3195(3) 0.076(3) Uani 1 1 d . . . . . H33 H 0.966910 0.660538 0.321868 0.091 Uiso 1 1 calc R U . . . C34 C 0.8425(6) 0.6764(3) 0.3615(3) 0.054(2) Uani 1 1 d . . . . . C35 C 0.9629(6) 0.6292(4) 0.4158(3) 0.086(3) Uani 1 1 d . . . . . H35A H 1.011465 0.662406 0.409903 0.129 Uiso 1 1 calc R U . . . H35B H 0.971774 0.592974 0.393213 0.129 Uiso 1 1 calc R U . . . H35C H 0.969604 0.613603 0.449428 0.129 Uiso 1 1 calc R U . . . C18A C 0.5200(10) 0.7513(8) 0.3988(5) 0.047(2) Uani 0.45(2) 1 d D U P B 2 C19A C 0.4916(17) 0.7034(9) 0.3635(6) 0.053(2) Uani 0.45(2) 1 d D U P B 2 C20A C 0.4494(15) 0.7241(12) 0.3188(6) 0.056(3) Uani 0.45(2) 1 d D U P B 2 H20A H 0.429335 0.692703 0.295417 0.067 Uiso 0.45(2) 1 calc R U P B 2 C21A C 0.4368(17) 0.7883(12) 0.3085(7) 0.056(3) Uani 0.45(2) 1 d D U P B 2 H21A H 0.408432 0.800608 0.278080 0.068 Uiso 0.45(2) 1 calc R U P B 2 C22A C 0.4654(16) 0.8366(10) 0.3423(7) 0.055(3) Uani 0.45(2) 1 d D U P B 2 H22A H 0.457856 0.881018 0.334207 0.066 Uiso 0.45(2) 1 calc R U P B 2 C23A C 0.5056(13) 0.8186(8) 0.3888(6) 0.052(2) Uani 0.45(2) 1 d D U P B 2 C24A C 0.5044(17) 0.6302(10) 0.3736(9) 0.061(3) Uani 0.45(2) 1 d D U P B 2 H24A H 0.560250 0.626335 0.397006 0.073 Uiso 0.45(2) 1 calc R U P B 2 C25A C 0.4155(17) 0.6042(13) 0.4009(9) 0.070(5) Uani 0.45(2) 1 d D U P B 2 H25D H 0.407232 0.629019 0.430934 0.105 Uiso 0.45(2) 1 calc R U P B 2 H25E H 0.425365 0.558413 0.408985 0.105 Uiso 0.45(2) 1 calc R U P B 2 H25F H 0.357972 0.608680 0.379901 0.105 Uiso 0.45(2) 1 calc R U P B 2 C26A C 0.529(2) 0.5884(13) 0.3291(9) 0.075(6) Uani 0.45(2) 1 d D U P B 2 H26D H 0.470634 0.579940 0.309672 0.112 Uiso 0.45(2) 1 calc R U P B 2 H26E H 0.557033 0.547339 0.340310 0.112 Uiso 0.45(2) 1 calc R U P B 2 H26F H 0.575538 0.611458 0.309164 0.112 Uiso 0.45(2) 1 calc R U P B 2 C27A C 0.5280(16) 0.8728(10) 0.4259(8) 0.058(3) Uani 0.45(2) 1 d D U P B 2 H27A H 0.565560 0.852823 0.453530 0.069 Uiso 0.45(2) 1 calc R U P B 2 C28A C 0.5891(19) 0.9310(11) 0.4064(10) 0.069(5) Uani 0.45(2) 1 d D U P B 2 H28D H 0.642954 0.914205 0.387809 0.104 Uiso 0.45(2) 1 calc R U P B 2 H28E H 0.613775 0.956613 0.433995 0.104 Uiso 0.45(2) 1 calc R U P B 2 H28F H 0.548559 0.958326 0.385189 0.104 Uiso 0.45(2) 1 calc R U P B 2 C29A C 0.434(2) 0.9017(15) 0.4476(10) 0.071(6) Uani 0.45(2) 1 d D U P B 2 H29D H 0.395070 0.921788 0.421470 0.107 Uiso 0.45(2) 1 calc R U P B 2 H29E H 0.450859 0.934425 0.472255 0.107 Uiso 0.45(2) 1 calc R U P B 2 H29F H 0.396934 0.867041 0.462766 0.107 Uiso 0.45(2) 1 calc R U P B 2 N2A N 0.7281(8) 0.5524(6) 0.6893(4) 0.080(2) Uani 0.721(7) 1 d D U P C 2 C11A C 0.6565(14) 0.5709(5) 0.6508(6) 0.069(2) Uani 0.721(7) 1 d D U P C 2 H11C H 0.592334 0.554936 0.659973 0.083 Uiso 0.721(7) 1 calc R U P C 2 H11D H 0.673458 0.549950 0.619728 0.083 Uiso 0.721(7) 1 calc R U P C 2 C12A C 0.6894(10) 0.5589(8) 0.7384(4) 0.091(3) Uani 0.721(7) 1 d D U P C 2 H12C H 0.636455 0.527569 0.742499 0.109 Uiso 0.721(7) 1 calc R U P C 2 H12D H 0.663263 0.603053 0.742594 0.109 Uiso 0.721(7) 1 calc R U P C 2 C13A C 0.7731(12) 0.5456(7) 0.7793(5) 0.101(3) Uani 0.721(7) 1 d D U P C 2 H13C H 0.817906 0.582834 0.779550 0.121 Uiso 0.721(7) 1 calc R U P C 2 H13D H 0.743251 0.543832 0.811665 0.121 Uiso 0.721(7) 1 calc R U P C 2 C14A C 0.8257(11) 0.4897(8) 0.7730(5) 0.104(3) Uani 0.721(7) 1 d D U P C 2 H14C H 0.790249 0.453188 0.787622 0.124 Uiso 0.721(7) 1 calc R U P C 2 H14D H 0.887402 0.494086 0.791373 0.124 Uiso 0.721(7) 1 calc R U P C 2 C15A C 0.8473(10) 0.4723(7) 0.7198(4) 0.098(3) Uani 0.721(7) 1 d D U P C 2 H15C H 0.905200 0.496386 0.709995 0.117 Uiso 0.721(7) 1 calc R U P C 2 H15D H 0.862378 0.425552 0.718056 0.117 Uiso 0.721(7) 1 calc R U P C 2 C16A C 0.7678(10) 0.4867(6) 0.6840(4) 0.091(3) Uani 0.721(7) 1 d D U P C 2 H16C H 0.792030 0.481691 0.650590 0.109 Uiso 0.721(7) 1 calc R U P C 2 H16D H 0.715747 0.454752 0.688280 0.109 Uiso 0.721(7) 1 calc R U P C 2 C36A C 0.7221(18) 0.5348(7) 0.4116(8) 0.082(3) Uani 0.58(2) 1 d D U P A 2 H36C H 0.792492 0.528179 0.411969 0.098 Uiso 0.58(2) 1 calc R U P A 2 H36D H 0.701398 0.551395 0.379160 0.098 Uiso 0.58(2) 1 calc R U P A 2 C38A C 0.6590(19) 0.4722(7) 0.4760(5) 0.088(3) Uani 0.58(2) 1 d D U P A 2 H38C H 0.715445 0.452226 0.492575 0.106 Uiso 0.58(2) 1 calc R U P A 2 H38D H 0.600639 0.448024 0.484964 0.106 Uiso 0.58(2) 1 calc R U P A 2 C39A C 0.6504(15) 0.5427(7) 0.4898(5) 0.081(3) Uani 0.58(2) 1 d D U P A 2 H39C H 0.582017 0.554891 0.492880 0.098 Uiso 0.58(2) 1 calc R U P A 2 H39D H 0.684155 0.551107 0.521302 0.098 Uiso 0.58(2) 1 calc R U P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Er1 0.03995(17) 0.04512(18) 0.03749(16) -0.00377(17) 0.00490(11) -0.00035(18) O1 0.094(4) 0.048(3) 0.066(3) -0.010(2) 0.023(3) -0.010(3) C37 0.124(6) 0.066(4) 0.109(5) -0.018(4) 0.029(5) -0.015(4) C36 0.106(7) 0.055(6) 0.090(7) -0.015(6) 0.025(6) -0.008(6) C38 0.108(7) 0.060(6) 0.092(6) -0.013(6) 0.029(6) -0.019(6) C39 0.104(7) 0.057(6) 0.079(6) -0.008(5) 0.028(6) -0.014(6) N1 0.049(4) 0.054(3) 0.032(3) 0.007(3) 0.003(3) -0.004(3) N3 0.037(3) 0.056(3) 0.037(3) 0.002(3) 0.001(2) -0.001(3) C18 0.043(4) 0.057(5) 0.040(4) 0.007(4) 0.003(4) -0.002(4) C19 0.056(4) 0.059(5) 0.044(4) 0.006(4) -0.005(4) 0.001(4) C20 0.064(4) 0.060(6) 0.048(4) 0.003(5) -0.005(4) 0.006(5) C21 0.064(5) 0.057(6) 0.048(5) 0.007(5) -0.005(4) 0.008(5) C22 0.060(5) 0.058(6) 0.054(5) 0.007(5) -0.005(4) 0.003(5) C23 0.051(4) 0.058(5) 0.048(5) 0.005(4) -0.002(4) 0.003(4) C24 0.061(6) 0.067(6) 0.052(5) 0.002(5) -0.020(5) 0.004(5) C25 0.099(11) 0.069(10) 0.067(9) 0.013(8) -0.017(8) 0.000(9) C26 0.057(9) 0.063(10) 0.070(9) -0.012(8) -0.022(7) 0.009(8) C27 0.059(5) 0.061(5) 0.050(6) 0.006(5) -0.003(6) 0.005(4) C28 0.087(9) 0.068(8) 0.072(10) 0.002(9) 0.001(10) 0.005(7) C29 0.084(8) 0.081(9) 0.053(10) 0.021(9) -0.002(8) 0.022(8) N4 0.053(4) 0.068(4) 0.047(3) -0.003(3) 0.009(3) -0.005(3) N5 0.053(4) 0.058(4) 0.059(4) -0.010(3) 0.003(3) 0.002(3) C1 0.034(3) 0.046(4) 0.049(4) 0.002(3) -0.001(3) 0.004(3) C2 0.046(4) 0.031(4) 0.040(3) 0.000(3) 0.001(3) -0.007(3) C3 0.034(3) 0.050(4) 0.040(4) -0.004(3) 0.009(3) -0.001(3) C4 0.049(4) 0.042(4) 0.050(4) -0.007(3) 0.003(3) -0.003(4) C5 0.040(4) 0.084(6) 0.060(5) 0.004(4) 0.007(4) 0.002(4) C6 0.047(5) 0.085(7) 0.077(6) -0.004(5) 0.021(4) 0.004(4) C7 0.064(6) 0.092(7) 0.062(5) -0.016(5) 0.033(4) -0.017(5) C8 0.067(5) 0.075(5) 0.039(4) -0.002(4) 0.012(4) -0.012(4) C9 0.048(4) 0.047(4) 0.044(4) -0.003(3) 0.008(3) -0.006(3) C10 0.065(4) 0.051(4) 0.043(4) 0.006(3) 0.002(3) -0.006(3) N2 0.103(6) 0.078(5) 0.064(4) 0.016(4) -0.009(5) 0.008(5) C11 0.089(6) 0.067(5) 0.055(5) 0.011(5) -0.005(5) 0.000(5) C12 0.107(7) 0.085(6) 0.065(6) 0.017(6) -0.014(6) 0.007(6) C13 0.117(7) 0.096(6) 0.074(5) 0.020(6) -0.019(6) 0.009(6) C14 0.120(7) 0.099(6) 0.082(6) 0.022(6) -0.022(6) 0.009(6) C15 0.116(6) 0.098(6) 0.082(5) 0.021(5) -0.018(5) 0.009(6) C16 0.110(6) 0.087(5) 0.075(5) 0.019(5) -0.012(5) 0.010(5) C17 0.037(4) 0.047(4) 0.048(4) 0.002(3) -0.002(3) -0.005(3) C30 0.062(5) 0.087(6) 0.047(5) 0.004(4) 0.003(4) -0.016(4) C31 0.103(8) 0.105(8) 0.049(5) 0.006(5) -0.003(5) -0.022(6) C32 0.087(7) 0.134(9) 0.068(6) -0.019(7) 0.032(5) -0.026(7) C33 0.072(6) 0.095(7) 0.063(6) -0.013(5) 0.018(5) -0.005(5) C34 0.059(5) 0.052(5) 0.050(5) -0.014(4) 0.017(4) -0.015(4) C35 0.074(6) 0.083(7) 0.101(7) -0.015(5) -0.004(5) 0.022(5) C18A 0.044(4) 0.057(5) 0.041(4) 0.007(4) 0.003(4) 0.000(4) C19A 0.055(4) 0.060(5) 0.043(4) 0.006(4) -0.006(4) 0.001(5) C20A 0.063(5) 0.057(6) 0.047(4) 0.004(5) -0.002(4) 0.001(5) C21A 0.063(5) 0.058(7) 0.048(5) 0.002(5) -0.005(4) 0.003(6) C22A 0.060(5) 0.056(6) 0.049(5) 0.004(5) -0.007(4) 0.002(5) C23A 0.052(4) 0.059(5) 0.046(5) 0.005(4) -0.003(4) 0.001(4) C24A 0.066(6) 0.064(6) 0.053(5) 0.003(5) -0.018(5) 0.001(5) C25A 0.082(11) 0.071(11) 0.056(10) 0.007(9) -0.020(9) -0.003(9) C26A 0.077(12) 0.073(11) 0.073(10) -0.004(9) -0.027(9) 0.012(10) C27A 0.058(5) 0.063(5) 0.052(7) 0.010(6) -0.007(6) 0.008(5) C28A 0.082(9) 0.062(9) 0.064(11) 0.006(10) 0.007(10) -0.006(8) C29A 0.084(9) 0.079(10) 0.050(11) 0.008(10) 0.000(9) 0.013(9) N2A 0.102(5) 0.075(4) 0.063(4) 0.020(4) -0.013(4) 0.006(4) C11A 0.087(5) 0.066(5) 0.054(4) 0.007(4) -0.003(4) -0.003(4) C12A 0.114(6) 0.089(5) 0.069(4) 0.013(4) -0.013(5) 0.014(5) C13A 0.125(7) 0.099(6) 0.076(5) 0.015(5) -0.024(5) 0.009(5) C14A 0.119(7) 0.104(6) 0.086(5) 0.023(5) -0.028(6) 0.006(6) C15A 0.112(6) 0.092(5) 0.088(5) 0.020(5) -0.011(5) 0.011(5) C16A 0.109(6) 0.084(5) 0.079(5) 0.013(5) -0.009(5) 0.012(5) C36A 0.107(6) 0.054(5) 0.085(6) -0.011(5) 0.024(6) -0.008(5) C38A 0.115(7) 0.059(5) 0.091(6) -0.006(5) 0.021(6) -0.015(6) C39A 0.107(7) 0.059(5) 0.080(6) -0.007(5) 0.027(5) -0.016(5) 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Er1 Er1 127.99(11) . 7_666 ? O1 Er1 N4 94.75(18) . . ? O1 Er1 C1 85.35(19) . . ? O1 Er1 C1 165.48(19) . 7_666 ? O1 Er1 C34 89.40(17) . . ? N3 Er1 Er1 89.13(13) . 7_666 ? N3 Er1 O1 95.38(18) . . ? N3 Er1 N4 94.59(18) . . ? N3 Er1 C1 83.08(19) . . ? N3 Er1 C1 95.52(19) . 7_666 ? N3 Er1 C34 123.2(2) . . ? N4 Er1 Er1 136.59(14) . 7_666 ? N4 Er1 C34 28.68(19) . . ? N5 Er1 Er1 117.48(14) . 7_666 ? N5 Er1 O1 80.68(19) . . ? N5 Er1 N3 149.19(19) . . ? N5 Er1 N4 55.7(2) . . ? N5 Er1 C1 126.6(2) . . ? N5 Er1 C1 94.7(2) . 7_666 ? N5 Er1 C34 27.2(2) . . ? C1 Er1 Er1 43.74(16) . 7_666 ? C1 Er1 Er1 42.72(14) 7_666 7_666 ? C1 Er1 N4 93.9(2) 7_666 . ? C1 Er1 N4 177.7(2) . . ? C1 Er1 C1 86.5(2) . 7_666 ? C1 Er1 C34 92.64(19) 7_666 . ? C1 Er1 C34 153.6(2) . . ? C34 Er1 Er1 129.86(14) . 7_666 ? C36 O1 Er1 126.5(7) . . ? C36 O1 C39 109.9(9) . . ? C39 O1 Er1 123.1(8) . . ? C36A O1 Er1 123.3(6) . . ? C39A O1 Er1 128.1(6) . . ? C39A O1 C36A 108.5(9) . . ? H37A C37 H37B 108.3 . . ? H37C C37 H37D 108.7 . . ? C36 C37 H37A 109.9 . . ? C36 C37 H37B 109.9 . . ? C38 C37 H37A 109.9 . . ? C38 C37 H37B 109.9 . . ? C38 C37 C36 108.9(10) . . ? C36A C37 H37C 110.6 . . ? C36A C37 H37D 110.6 . . ? C38A C37 H37C 110.6 . . ? C38A C37 H37D 110.6 . . ? C38A C37 C36A 105.9(11) . . ? O1 C36 C37 105.7(11) . . ? O1 C36 H36A 110.6 . . ? O1 C36 H36B 110.6 . . ? C37 C36 H36A 110.6 . . ? C37 C36 H36B 110.6 . . ? H36A C36 H36B 108.7 . . ? C37 C38 H38A 110.0 . . ? C37 C38 H38B 110.0 . . ? C37 C38 C39 108.3(12) . . ? H38A C38 H38B 108.4 . . ? C39 C38 H38A 110.0 . . ? C39 C38 H38B 110.0 . . ? O1 C39 C38 106.3(11) . . ? O1 C39 H39A 110.5 . . ? O1 C39 H39B 110.5 . . ? C38 C39 H39A 110.5 . . ? C38 C39 H39B 110.5 . . ? H39A C39 H39B 108.7 . . ? C2 N1 C10 125.1(5) . . ? C9 N1 C2 111.9(5) . . ? C9 N1 C10 122.4(5) . . ? C18 N3 Er1 122.3(6) . . ? C17 N3 Er1 125.7(4) . . ? C17 N3 C18 112.1(7) . . ? C17 N3 C18A 114.7(7) . . ? C18A N3 Er1 119.4(6) . . ? C19 C18 N3 119.4(10) . . ? C23 C18 N3 119.3(10) . . ? C23 C18 C19 121.1(10) . . ? C18 C19 C24 120.5(11) . . ? C20 C19 C18 117.3(11) . . ? C20 C19 C24 122.0(11) . . ? C19 C20 H20 118.7 . . ? C21 C20 C19 122.7(13) . . ? C21 C20 H20 118.7 . . ? C20 C21 H21 119.8 . . ? C20 C21 C22 120.5(12) . . ? C22 C21 H21 119.8 . . ? C21 C22 H22 120.2 . . ? C23 C22 C21 119.6(12) . . ? C23 C22 H22 120.2 . . ? C18 C23 C27 122.8(11) . . ? C22 C23 C18 118.7(11) . . ? C22 C23 C27 117.9(11) . . ? C19 C24 H24 108.2 . . ? C19 C24 C25 108.2(11) . . ? C19 C24 C26 114.6(11) . . ? C25 C24 H24 108.2 . . ? C26 C24 H24 108.2 . . ? C26 C24 C25 109.3(12) . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C23 C27 H27 107.4 . . ? C23 C27 C28 115.1(11) . . ? C23 C27 C29 109.6(12) . . ? C28 C27 H27 107.4 . . ? C28 C27 C29 109.7(13) . . ? C29 C27 H27 107.4 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C30 N4 Er1 148.4(5) . . ? C30 N4 C34 118.7(6) . . ? C34 N4 Er1 92.0(4) . . ? C34 N5 Er1 99.9(5) . . ? C34 N5 C35 116.3(7) . . ? C35 N5 Er1 143.1(5) . . ? Er1 C1 Er1 93.5(2) . 7_666 ? Er1 C1 H1 109.7 7_666 . ? Er1 C1 H1 109.7 . . ? C2 C1 Er1 122.2(4) . . ? C2 C1 Er1 110.5(4) . 7_666 ? C2 C1 H1 109.7 . . ? N1 C2 C3 104.4(5) . . ? C1 C2 N1 129.1(6) . . ? C1 C2 C3 126.5(6) . . ? C4 C3 C2 107.9(5) . . ? C17 C3 C2 128.6(6) . . ? C17 C3 C4 123.4(6) . . ? C5 C4 C3 134.4(6) . . ? C5 C4 C9 118.6(6) . . ? C9 C4 C3 107.0(6) . . ? C4 C5 H5 120.1 . . ? C6 C5 C4 119.8(7) . . ? C6 C5 H5 120.1 . . ? C5 C6 H6 120.0 . . ? C7 C6 C5 119.9(7) . . ? C7 C6 H6 120.0 . . ? C6 C7 H7 118.5 . . ? C6 C7 C8 122.9(7) . . ? C8 C7 H7 118.5 . . ? C7 C8 H8 121.6 . . ? C7 C8 C9 116.7(7) . . ? C9 C8 H8 121.6 . . ? C4 C9 N1 108.5(6) . . ? C8 C9 N1 129.4(6) . . ? C8 C9 C4 122.0(7) . . ? N1 C10 H10A 110.0 . . ? N1 C10 H10B 110.0 . . ? N1 C10 H10C 108.6 . . ? N1 C10 H10D 108.6 . . ? N1 C10 C11 108.4(11) . . ? N1 C10 C11A 114.8(7) . . ? H10A C10 H10B 108.4 . . ? H10C C10 H10D 107.5 . . ? C11 C10 H10A 110.0 . . ? C11 C10 H10B 110.0 . . ? C11A C10 H10C 108.6 . . ? C11A C10 H10D 108.6 . . ? C12 N2 C11 114(2) . . ? C16 N2 C11 119(2) . . ? C16 N2 C12 112(2) . . ? C10 C11 H11A 108.8 . . ? C10 C11 H11B 108.8 . . ? N2 C11 C10 113.7(18) . . ? N2 C11 H11A 108.8 . . ? N2 C11 H11B 108.8 . . ? H11A C11 H11B 107.7 . . ? N2 C12 H12A 109.4 . . ? N2 C12 H12B 109.4 . . ? N2 C12 C13 111.0(18) . . ? H12A C12 H12B 108.0 . . ? C13 C12 H12A 109.4 . . ? C13 C12 H12B 109.4 . . ? C12 C13 H13A 107.8 . . ? C12 C13 H13B 107.8 . . ? H13A C13 H13B 107.1 . . ? C14 C13 C12 118(2) . . ? C14 C13 H13A 107.8 . . ? C14 C13 H13B 107.8 . . ? C13 C14 H14A 108.1 . . ? C13 C14 H14B 108.1 . . ? C13 C14 C15 117(2) . . ? H14A C14 H14B 107.3 . . ? C15 C14 H14A 108.1 . . ? C15 C14 H14B 108.1 . . ? C14 C15 H15A 108.6 . . ? C14 C15 H15B 108.6 . . ? H15A C15 H15B 107.6 . . ? C16 C15 C14 115(2) . . ? C16 C15 H15A 108.6 . . ? C16 C15 H15B 108.6 . . ? N2 C16 C15 116.7(19) . . ? N2 C16 H16A 108.1 . . ? N2 C16 H16B 108.1 . . ? C15 C16 H16A 108.1 . . ? C15 C16 H16B 108.1 . . ? H16A C16 H16B 107.3 . . ? N3 C17 C3 129.7(6) . . ? N3 C17 H17 115.2 . . ? C3 C17 H17 115.2 . . ? N4 C30 H30 118.3 . . ? C31 C30 N4 123.3(8) . . ? C31 C30 H30 118.3 . . ? C30 C31 H31 120.7 . . ? C30 C31 C32 118.6(8) . . ? C32 C31 H31 120.7 . . ? C31 C32 H32 119.8 . . ? C33 C32 C31 120.5(8) . . ? C33 C32 H32 119.8 . . ? C32 C33 H33 120.8 . . ? C32 C33 C34 118.5(8) . . ? C34 C33 H33 120.8 . . ? N4 C34 Er1 59.3(3) . . ? N4 C34 C33 120.3(7) . . ? N5 C34 Er1 52.9(4) . . ? N5 C34 N4 111.7(6) . . ? N5 C34 C33 128.0(8) . . ? C33 C34 Er1 171.9(5) . . ? N5 C35 H35A 109.5 . . ? N5 C35 H35B 109.5 . . ? N5 C35 H35C 109.5 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C19A C18A N3 119.0(12) . . ? C23A C18A N3 120.7(12) . . ? C23A C18A C19A 120.4(11) . . ? C18A C19A C24A 121.7(13) . . ? C20A C19A C18A 118.7(13) . . ? C20A C19A C24A 119.7(13) . . ? C19A C20A H20A 119.3 . . ? C21A C20A C19A 121.5(15) . . ? C21A C20A H20A 119.3 . . ? C20A C21A H21A 119.4 . . ? C20A C21A C22A 121.1(15) . . ? C22A C21A H21A 119.4 . . ? C21A C22A H22A 120.0 . . ? C21A C22A C23A 120.0(14) . . ? C23A C22A H22A 120.0 . . ? C18A C23A C27A 123.7(13) . . ? C22A C23A C18A 118.4(13) . . ? C22A C23A C27A 117.9(13) . . ? C19A C24A H24A 106.2 . . ? C19A C24A C25A 109.5(14) . . ? C25A C24A H24A 106.2 . . ? C26A C24A C19A 115.7(14) . . ? C26A C24A H24A 106.2 . . ? C26A C24A C25A 112.4(15) . . ? C24A C25A H25D 109.5 . . ? C24A C25A H25E 109.5 . . ? C24A C25A H25F 109.5 . . ? H25D C25A H25E 109.5 . . ? H25D C25A H25F 109.5 . . ? H25E C25A H25F 109.5 . . ? C24A C26A H26D 109.5 . . ? C24A C26A H26E 109.5 . . ? C24A C26A H26F 109.5 . . ? H26D C26A H26E 109.5 . . ? H26D C26A H26F 109.5 . . ? H26E C26A H26F 109.5 . . ? C23A C27A H27A 107.2 . . ? C23A C27A C28A 115.8(13) . . ? C23A C27A C29A 111.7(14) . . ? C28A C27A H27A 107.2 . . ? C29A C27A H27A 107.2 . . ? C29A C27A C28A 107.5(15) . . ? C27A C28A H28D 109.5 . . ? C27A C28A H28E 109.5 . . ? C27A C28A H28F 109.5 . . ? H28D C28A H28E 109.5 . . ? H28D C28A H28F 109.5 . . ? H28E C28A H28F 109.5 . . ? C27A C29A H29D 109.5 . . ? C27A C29A H29E 109.5 . . ? C27A C29A H29F 109.5 . . ? H29D C29A H29E 109.5 . . ? H29D C29A H29F 109.5 . . ? H29E C29A H29F 109.5 . . ? C12A N2A C11A 111.9(11) . . ? C12A N2A C16A 108.7(10) . . ? C16A N2A C11A 114.5(10) . . ? C10 C11A H11C 109.2 . . ? C10 C11A H11D 109.2 . . ? N2A C11A C10 111.9(9) . . ? N2A C11A H11C 109.2 . . ? N2A C11A H11D 109.2 . . ? H11C C11A H11D 107.9 . . ? N2A C12A H12C 109.6 . . ? N2A C12A H12D 109.6 . . ? N2A C12A C13A 110.2(11) . . ? H12C C12A H12D 108.1 . . ? C13A C12A H12C 109.6 . . ? C13A C12A H12D 109.6 . . ? C12A C13A H13C 108.4 . . ? C12A C13A H13D 108.4 . . ? H13C C13A H13D 107.5 . . ? C14A C13A C12A 115.5(12) . . ? C14A C13A H13C 108.4 . . ? C14A C13A H13D 108.4 . . ? C13A C14A H14C 108.4 . . ? C13A C14A H14D 108.4 . . ? C13A C14A C15A 115.4(11) . . ? H14C C14A H14D 107.5 . . ? C15A C14A H14C 108.4 . . ? C15A C14A H14D 108.4 . . ? C14A C15A H15C 108.6 . . ? C14A C15A H15D 108.6 . . ? H15C C15A H15D 107.6 . . ? C16A C15A C14A 114.7(11) . . ? C16A C15A H15C 108.6 . . ? C16A C15A H15D 108.6 . . ? N2A C16A C15A 113.2(11) . . ? N2A C16A H16C 108.9 . . ? N2A C16A H16D 108.9 . . ? C15A C16A H16C 108.9 . . ? C15A C16A H16D 108.9 . . ? H16C C16A H16D 107.7 . . ? O1 C36A C37 104.4(9) . . ? O1 C36A H36C 110.9 . . ? O1 C36A H36D 110.9 . . ? C37 C36A H36C 110.9 . . ? C37 C36A H36D 110.9 . . ? H36C C36A H36D 108.9 . . ? C37 C38A H38C 110.7 . . ? C37 C38A H38D 110.7 . . ? C37 C38A C39A 105.1(11) . . ? H38C C38A H38D 108.8 . . ? C39A C38A H38C 110.7 . . ? C39A C38A H38D 110.7 . . ? O1 C39A C38A 106.7(10) . . ? O1 C39A H39C 110.4 . . ? O1 C39A H39D 110.4 . . ? C38A C39A H39C 110.4 . . ? C38A C39A H39D 110.4 . . ? H39C C39A H39D 108.6 . . ? 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 Er1 3.5374(6) 7_666 ? Er1 O1 2.399(5) . ? Er1 N3 2.352(5) . ? Er1 N4 2.470(5) . ? Er1 N5 2.324(6) . ? Er1 C1 2.404(6) . ? Er1 C1 2.450(7) 7_666 ? Er1 C34 2.871(7) . ? O1 C36 1.436(14) . ? O1 C39 1.436(13) . ? O1 C36A 1.451(11) . ? O1 C39A 1.436(11) . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C37 H37C 0.9700 . ? C37 H37D 0.9700 . ? C37 C36 1.482(16) . ? C37 C38 1.411(16) . ? C37 C36A 1.492(13) . ? C37 C38A 1.421(14) . ? C36 H36A 0.9700 . ? C36 H36B 0.9700 . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C38 C39 1.474(16) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? N1 C2 1.406(7) . ? N1 C9 1.397(8) . ? N1 C10 1.446(8) . ? N3 C18 1.450(11) . ? N3 C17 1.336(7) . ? N3 C18A 1.457(13) . ? C18 C19 1.398(12) . ? C18 C23 1.396(13) . ? C19 C20 1.385(13) . ? C19 C24 1.513(13) . ? C20 H20 0.9300 . ? C20 C21 1.330(14) . ? C21 H21 0.9300 . ? C21 C22 1.395(15) . ? C22 H22 0.9300 . ? C22 C23 1.387(13) . ? C23 C27 1.514(13) . ? C24 H24 0.9800 . ? C24 C25 1.553(14) . ? C24 C26 1.517(13) . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 H27 0.9800 . ? C27 C28 1.537(14) . ? C27 C29 1.541(14) . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? N4 C30 1.350(8) . ? N4 C34 1.379(9) . ? N5 C34 1.333(8) . ? N5 C35 1.458(9) . ? C1 H1 0.9800 . ? C1 C2 1.375(8) . ? C2 C3 1.466(8) . ? C3 C4 1.462(8) . ? C3 C17 1.373(8) . ? C4 C5 1.384(9) . ? C4 C9 1.397(9) . ? C5 H5 0.9300 . ? C5 C6 1.375(9) . ? C6 H6 0.9300 . ? C6 C7 1.355(11) . ? C7 H7 0.9300 . ? C7 C8 1.379(10) . ? C8 H8 0.9300 . ? C8 C9 1.380(9) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C10 H10C 0.9700 . ? C10 H10D 0.9700 . ? C10 C11 1.517(18) . ? C10 C11A 1.520(11) . ? N2 C11 1.437(14) . ? N2 C12 1.433(15) . ? N2 C16 1.429(15) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 C13 1.58(2) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 C14 1.33(2) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 C15 1.53(2) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C15 C16 1.48(2) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 H17 0.9300 . ? C30 H30 0.9300 . ? C30 C31 1.349(10) . ? C31 H31 0.9300 . ? C31 C32 1.397(12) . ? C32 H32 0.9300 . ? C32 C33 1.373(12) . ? C33 H33 0.9300 . ? C33 C34 1.412(10) . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C18A C19A 1.405(13) . ? C18A C23A 1.401(14) . ? C19A C20A 1.384(14) . ? C19A C24A 1.514(15) . ? C20A H20A 0.9300 . ? C20A C21A 1.338(16) . ? C21A H21A 0.9300 . ? C21A C22A 1.386(16) . ? C22A H22A 0.9300 . ? C22A C23A 1.400(15) . ? C23A C27A 1.508(15) . ? C24A H24A 0.9800 . ? C24A C25A 1.527(16) . ? C24A C26A 1.507(15) . ? C25A H25D 0.9600 . ? C25A H25E 0.9600 . ? C25A H25F 0.9600 . ? C26A H26D 0.9600 . ? C26A H26E 0.9600 . ? C26A H26F 0.9600 . ? C27A H27A 0.9800 . ? C27A C28A 1.541(15) . ? C27A C29A 1.540(16) . ? C28A H28D 0.9600 . ? C28A H28E 0.9600 . ? C28A H28F 0.9600 . ? C29A H29D 0.9600 . ? C29A H29E 0.9600 . ? C29A H29F 0.9600 . ? N2A C11A 1.455(11) . ? N2A C12A 1.437(11) . ? N2A C16A 1.444(12) . ? C11A H11C 0.9700 . ? C11A H11D 0.9700 . ? C12A H12C 0.9700 . ? C12A H12D 0.9700 . ? C12A C13A 1.590(14) . ? C13A H13C 0.9700 . ? C13A H13D 0.9700 . ? C13A C14A 1.352(17) . ? C14A H14C 0.9700 . ? C14A H14D 0.9700 . ? C14A C15A 1.509(16) . ? C15A H15C 0.9700 . ? C15A H15D 0.9700 . ? C15A C16A 1.461(14) . ? C16A H16C 0.9700 . ? C16A H16D 0.9700 . ? C36A H36C 0.9700 . ? C36A H36D 0.9700 . ? C38A H38C 0.9700 . ? C38A H38D 0.9700 . ? C38A C39A 1.480(14) . ? C39A H39C 0.9700 . ? C39A H39D 0.9700 . ? 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 Er1 O1 C36 C37 -163.0(12) . . . . ? Er1 O1 C39 C38 162.1(15) . . . . ? Er1 O1 C36A C37 -169.7(9) . . . . ? Er1 O1 C39A C38A -171.5(10) . . . . ? Er1 N3 C18 C19 78.3(12) . . . . ? Er1 N3 C18 C23 -97.1(10) . . . . ? Er1 N3 C17 C3 5.4(10) . . . . ? Er1 N3 C18A C19A 77.4(13) . . . . ? Er1 N3 C18A C23A -102.9(9) . . . . ? Er1 N4 C30 C31 166.0(7) . . . . ? Er1 N4 C34 N5 7.2(6) . . . . ? Er1 N4 C34 C33 -170.6(6) . . . . ? Er1 N5 C34 N4 -7.8(6) . . . . ? Er1 N5 C34 C33 169.8(7) . . . . ? Er1 C1 C2 N1 -91.7(7) 7_666 . . . ? Er1 C1 C2 N1 160.0(5) . . . . ? Er1 C1 C2 C3 -23.7(9) . . . . ? Er1 C1 C2 C3 84.6(7) 7_666 . . . ? C37 C38 C39 O1 8(3) . . . . ? C37 C38A C39A O1 -22.3(19) . . . . ? C36 O1 C39 C38 -10(3) . . . . ? C36 C37 C38 C39 -2(3) . . . . ? C38 C37 C36 O1 -4(3) . . . . ? C39 O1 C36 C37 9(3) . . . . ? N1 C2 C3 C4 5.4(7) . . . . ? N1 C2 C3 C17 -173.4(6) . . . . ? N1 C10 C11 N2 -169(2) . . . . ? N1 C10 C11A N2A 177.9(10) . . . . ? N3 C18 C19 C20 -173.3(12) . . . . ? N3 C18 C19 C24 10.9(19) . . . . ? N3 C18 C23 C22 173.8(12) . . . . ? N3 C18 C23 C27 -14.6(17) . . . . ? N3 C18A C19A C20A 179.8(14) . . . . ? N3 C18A C19A C24A 1(2) . . . . ? N3 C18A C23A C22A 178.2(14) . . . . ? N3 C18A C23A C27A -3.7(13) . . . . ? C18 N3 C17 C3 -173.5(9) . . . . ? C18 C19 C20 C21 -2.0(18) . . . . ? C18 C19 C24 C25 85.5(17) . . . . ? C18 C19 C24 C26 -152.3(15) . . . . ? C18 C23 C27 C28 138.3(15) . . . . ? C18 C23 C27 C29 -97.5(16) . . . . ? C19 C18 C23 C22 -1.5(18) . . . . ? C19 C18 C23 C27 170.0(13) . . . . ? C19 C20 C21 C22 1.3(14) . . . . ? C20 C19 C24 C25 -90.1(16) . . . . ? C20 C19 C24 C26 32(2) . . . . ? C20 C21 C22 C23 -0.7(17) . . . . ? C21 C22 C23 C18 1(2) . . . . ? C21 C22 C23 C27 -171.2(12) . . . . ? C22 C23 C27 C28 -50.1(18) . . . . ? C22 C23 C27 C29 74.1(16) . . . . ? C23 C18 C19 C20 2.1(19) . . . . ? C23 C18 C19 C24 -173.7(12) . . . . ? C24 C19 C20 C21 173.8(11) . . . . ? N4 C30 C31 C32 -2.7(13) . . . . ? C1 C2 C3 C4 -171.7(6) . . . . ? C1 C2 C3 C17 9.5(11) . . . . ? C2 N1 C9 C4 3.5(7) . . . . ? C2 N1 C9 C8 -173.6(7) . . . . ? C2 N1 C10 C11 -103(2) . . . . ? C2 N1 C10 C11A -103.0(11) . . . . ? C2 C3 C4 C5 175.1(7) . . . . ? C2 C3 C4 C9 -3.5(7) . . . . ? C2 C3 C17 N3 1.6(12) . . . . ? C3 C4 C5 C6 -177.6(7) . . . . ? C3 C4 C9 N1 0.2(7) . . . . ? C3 C4 C9 C8 177.5(6) . . . . ? C4 C3 C17 N3 -177.1(6) . . . . ? C4 C5 C6 C7 -0.5(12) . . . . ? C5 C4 C9 N1 -178.7(6) . . . . ? C5 C4 C9 C8 -1.4(10) . . . . ? C5 C6 C7 C8 0.6(13) . . . . ? C6 C7 C8 C9 -1.0(12) . . . . ? C7 C8 C9 N1 178.1(7) . . . . ? C7 C8 C9 C4 1.4(11) . . . . ? C9 N1 C2 C1 171.5(7) . . . . ? C9 N1 C2 C3 -5.5(7) . . . . ? C9 N1 C10 C11 86(2) . . . . ? C9 N1 C10 C11A 85.9(12) . . . . ? C9 C4 C5 C6 0.9(11) . . . . ? C10 N1 C2 C1 -0.5(10) . . . . ? C10 N1 C2 C3 -177.4(6) . . . . ? C10 N1 C9 C4 175.6(6) . . . . ? C10 N1 C9 C8 -1.4(11) . . . . ? N2 C12 C13 C14 17(5) . . . . ? C11 N2 C12 C13 166(3) . . . . ? C11 N2 C16 C15 -176(3) . . . . ? C12 N2 C11 C10 71(4) . . . . ? C12 N2 C16 C15 48(4) . . . . ? C12 C13 C14 C15 27(6) . . . . ? C13 C14 C15 C16 -36(6) . . . . ? C14 C15 C16 N2 -2(5) . . . . ? C16 N2 C11 C10 -65(4) . . . . ? C16 N2 C12 C13 -55(4) . . . . ? C17 N3 C18 C19 -102.7(12) . . . . ? C17 N3 C18 C23 81.9(11) . . . . ? C17 N3 C18A C19A -97.2(13) . . . . ? C17 N3 C18A C23A 82.5(10) . . . . ? C17 C3 C4 C5 -6.0(12) . . . . ? C17 C3 C4 C9 175.4(6) . . . . ? C30 N4 C34 Er1 172.6(7) . . . . ? C30 N4 C34 N5 179.8(6) . . . . ? C30 N4 C34 C33 2.0(10) . . . . ? C30 C31 C32 C33 2.9(14) . . . . ? C31 C32 C33 C34 -0.7(14) . . . . ? C32 C33 C34 N4 -1.8(12) . . . . ? C32 C33 C34 N5 -179.2(8) . . . . ? C34 N4 C30 C31 0.2(12) . . . . ? C35 N5 C34 Er1 -173.4(7) . . . . ? C35 N5 C34 N4 178.8(6) . . . . ? C35 N5 C34 C33 -3.6(11) . . . . ? C18A N3 C17 C3 179.6(10) . . . . ? C18A C19A C20A C21A 1(2) . . . . ? C18A C19A C24A C25A 86(2) . . . . ? C18A C19A C24A C26A -145.4(19) . . . . ? C18A C23A C27A C28A 131.0(17) . . . . ? C18A C23A C27A C29A -105.5(16) . . . . ? C19A C18A C23A C22A -2.0(14) . . . . ? C19A C18A C23A C27A 176.0(14) . . . . ? C19A C20A C21A C22A 0(2) . . . . ? C20A C19A C24A C25A -92.5(19) . . . . ? C20A C19A C24A C26A 36(2) . . . . ? C20A C21A C22A C23A -2(2) . . . . ? C21A C22A C23A C18A 3(2) . . . . ? C21A C22A C23A C27A -175.2(15) . . . . ? C22A C23A C27A C28A -50.9(19) . . . . ? C22A C23A C27A C29A 72.6(17) . . . . ? C23A C18A C19A C20A 0(2) . . . . ? C23A C18A C19A C24A -178.8(12) . . . . ? C24A C19A C20A C21A 180.0(15) . . . . ? N2A C12A C13A C14A -49.9(19) . . . . ? C11A N2A C12A C13A -174.0(11) . . . . ? C11A N2A C16A C15A 173.5(13) . . . . ? C12A N2A C11A C10 81.7(17) . . . . ? C12A N2A C16A C15A -60.5(15) . . . . ? C12A C13A C14A C15A 37(2) . . . . ? C13A C14A C15A C16A -37(2) . . . . ? C14A C15A C16A N2A 48.4(18) . . . . ? C16A N2A C11A C10 -153.9(13) . . . . ? C16A N2A C12A C13A 58.5(15) . . . . ? C36A O1 C39A C38A 5(2) . . . . ? C36A C37 C38A C39A 31(2) . . . . ? C38A C37 C36A O1 -28(2) . . . . ? C39A O1 C36A C37 14(2) . . . . ?