#------------------------------------------------------------------------------ #$Date: 2026-06-24 00:19:06 +0100 (Wed, 24 Jun 2026) $ #$Revision: 306629 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721157.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_7721157 loop_ _publ_author_name 'Trifonov, Alexander A.' 'F\'elix, Gautier' 'Lyubov, Dmitry' 'Kallio, Max' 'Vieru, Veacheslav' 'Zakaria, Hamza' 'Vologzhanina, Anna V.' 'Aysin, Rinat R.' 'Larionova, Joulia' 'Guari, Yannick' _publ_section_title ; Stepwise C−H bond activations and assembly of binuclear Ln3+ species coordinated by hexaanionic anti-\h5:\h5-dibenzopentalene-bridged bis(carbazolyl) framework ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT01110A _journal_year 2026 _chemical_formula_moiety 'C88 H92 Er2 N2 O4, 2(C7 H8)' _chemical_formula_sum 'C102 H108 Er2 N2 O4' _chemical_formula_weight 1760.42 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-09-05 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2025-10-31 deposited with the CCDC. 2026-06-17 downloaded from the CCDC. ; _cell_angle_alpha 106.310(11) _cell_angle_beta 102.439(11) _cell_angle_gamma 96.912(12) _cell_formula_units_Z 1 _cell_length_a 11.769(5) _cell_length_b 13.406(6) _cell_length_c 15.990(7) _cell_measurement_reflns_used 1222 _cell_measurement_temperature 140 _cell_measurement_theta_max 28.79 _cell_measurement_theta_min 2.43 _cell_volume 2320.0(18) _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 140 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.972 _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 0.1715 _diffrn_reflns_av_unetI/netI 0.2747 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.972 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 31353 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.972 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.686 _diffrn_reflns_theta_min 1.806 _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.845 _exptl_absorpt_correction_T_max 0.3813 _exptl_absorpt_correction_T_min 0.2845 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1166 before and 0.0838 after correction. The Ratio of minimum to maximum transmission is 0.7461. The \l/2 correction factor is Not present. ; _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.260 _exptl_crystal_description needle _exptl_crystal_F_000 902 _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.07 _refine_diff_density_max 2.600 _refine_diff_density_min -3.250 _refine_diff_density_rms 0.198 _refine_ls_extinction_coef 0.0084(9) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 0.803 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 499 _refine_ls_number_reflns 13966 _refine_ls_number_restraints 48 _refine_ls_restrained_S_all 0.802 _refine_ls_R_factor_all 0.2440 _refine_ls_R_factor_gt 0.0975 _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^)] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2035 _refine_ls_wR_factor_ref 0.2713 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4366 _reflns_number_total 13966 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt01110a2.cif _cod_data_source_block at23472 _cod_original_cell_volume 2320.0(17) _cod_database_code 7721157 _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 0.882 _shelx_estimated_absorpt_t_min 0.782 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C13-C14 \\sim C13-C14A with sigma of 0.02 C13-C15 \\sim C13-C15A with sigma of 0.02 C13-C16 \\sim C13-C16A with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uiso(C15) = Uiso(C16) = Uiso(C16A) = Uiso(C14) = Uiso(C14A) = Uiso(C15A) 4. Rigid body (RIGU) restrains C45, C46, C50, C51, C47, C49, C48 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Others Fixed Sof: C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) C15A(0.5) H15D(0.5) H15E(0.5) H15F(0.5) C16A(0.5) H16D(0.5) H16E(0.5) H16F(0.5) C14A(0.5) H14D(0.5) H14E(0.5) H14F(0.5) 6.a Secondary CH2 refined with riding coordinates: C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A, H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B) 6.b Aromatic/amide H refined with riding coordinates: C3(H3), C5(H5), C8(H8), C10(H10), C25(H25), C26(H26), C27(H27), C28(H28), C32(H32), C33(H33), C34(H34), C35(H35), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50) 6.c Idealised Me refined as rotating group: C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B, H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C51(H51A,H51B,H51C), C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F), C14A(H14D,H14E,H14F) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL at23472_a.res in P-1 at23472.res created by SHELXL-2018/3 at 13:11:53 on 05-Sep-2024 REM Old TITL at23472_a.res in P1 REM SHELXT solution in P-1: R1 0.233, Rweak 0.029, Alpha 0.171 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C49 O4 Er N7 CELL 0.71073 11.7687 13.406 15.9903 106.31 102.439 96.912 ZERR 1 0.0049 0.0058 0.0065 0.011 0.011 0.012 LATT 1 SFAC C H Er N O UNIT 102 108 2 2 4 SADI C13 C14 C13 C14A SADI C13 C15 C13 C15A SADI C13 C16 C13 C16A EADP C15 C16 C16A C14 C14A C15A RIGU C45 C46 C50 C51 C47 C49 C48 L.S. 10 PLAN 16 SIZE 0.07 0.09 0.14 TEMP -133.15 CONF BOND list 4 fmap 2 MORE -1 BOND $H ABIN ACTA OMIT 0 -1 1 OMIT 0 1 0 REM REM REM WGHT 0.000000 EXTI 0.008416 FVAR 0.37415 ER1 3 0.816747 0.455776 0.869440 11.00000 0.03899 0.04588 = 0.03877 0.01967 0.02064 0.00088 O1 5 0.893922 0.312029 0.798447 11.00000 0.07846 0.03329 = 0.04461 0.01805 0.03056 0.00539 N1 4 0.879493 0.540575 0.776695 11.00000 0.04466 0.02801 = 0.02791 0.00928 0.01266 0.00394 C1 1 0.974853 0.626137 0.812393 11.00000 0.02615 0.03104 = 0.03717 0.01347 0.01449 0.00237 O2 5 0.665479 0.554859 0.861513 11.00000 0.04221 0.05631 = 0.04471 0.02732 0.03107 0.01379 C2 1 1.036398 0.674061 0.901217 11.00000 0.03878 0.02849 = 0.04029 0.01297 0.02284 -0.00264 C3 1 1.123357 0.760363 0.920978 11.00000 0.04763 0.04361 = 0.03458 0.01343 0.00584 -0.00241 AFIX 43 H3 2 1.168230 0.792706 0.981926 11.00000 -1.20000 AFIX 0 C4 1 1.149570 0.803465 0.855804 11.00000 0.03471 0.06328 = 0.04385 0.03126 0.01618 0.00965 C5 1 1.090137 0.755221 0.768259 11.00000 0.04410 0.05085 = 0.03841 0.02361 0.02065 -0.00043 AFIX 43 H5 2 1.109462 0.781841 0.722884 11.00000 -1.20000 AFIX 0 C6 1 1.000415 0.666349 0.744453 11.00000 0.03841 0.03117 = 0.04217 0.01052 0.02568 0.01209 C7 1 0.915347 0.602099 0.660755 11.00000 0.03441 0.04486 = 0.04385 0.02725 0.02326 0.01198 C8 1 0.886906 0.598295 0.571700 11.00000 0.04660 0.05222 = 0.05636 0.03324 0.02696 0.00988 AFIX 43 H8 2 0.935902 0.644792 0.553021 11.00000 -1.20000 AFIX 0 C9 1 0.790439 0.529858 0.508915 11.00000 0.03391 0.06650 = 0.04778 0.03346 0.02277 0.01146 C10 1 0.720724 0.460625 0.537984 11.00000 0.02065 0.05515 = 0.05036 0.02438 0.01524 0.00593 AFIX 43 H10 2 0.653363 0.413164 0.495132 11.00000 -1.20000 AFIX 0 C11 1 0.745216 0.458095 0.625793 11.00000 0.04963 0.04247 = 0.03039 0.01879 0.01409 -0.00270 C12 1 0.844076 0.527647 0.686922 11.00000 0.03962 0.04620 = 0.02813 0.02016 0.01317 0.00536 C13 1 1.249402 0.905724 0.882398 11.00000 0.04097 0.05880 = 0.04851 0.02462 0.01264 0.00521 PART 1 C14 1 1.274522 0.970073 0.980447 10.50000 0.06714 AFIX 137 H14A 2 1.300103 0.926432 1.018225 10.50000 -1.50000 H14B 2 1.202426 0.993837 0.992592 10.50000 -1.50000 H14C 2 1.337379 1.031817 0.994316 10.50000 -1.50000 AFIX 0 PART 2 C15 1 1.328852 0.884590 0.819180 10.50000 0.06714 AFIX 137 H15A 2 1.402213 0.938060 0.844051 10.50000 -1.50000 H15B 2 1.287934 0.887964 0.760073 10.50000 -1.50000 H15C 2 1.347901 0.814047 0.812444 10.50000 -1.50000 AFIX 0 PART 1 C16 1 1.207986 0.975379 0.827118 10.50000 0.06714 AFIX 137 H16A 2 1.269878 1.038240 0.842391 10.50000 -1.50000 H16B 2 1.135528 0.997237 0.840306 10.50000 -1.50000 H16C 2 1.191663 0.935883 0.762768 10.50000 -1.50000 AFIX 0 PART 0 C17 1 0.754959 0.527640 0.411150 11.00000 0.04871 0.07704 = 0.04614 0.03234 0.02278 0.01455 C18 1 0.845410 0.596150 0.387534 11.00000 0.10386 0.13788 = 0.03163 0.04383 0.02042 0.00754 AFIX 137 H18A 2 0.824539 0.582814 0.322111 11.00000 -1.50000 H18B 2 0.923788 0.579535 0.406704 11.00000 -1.50000 H18C 2 0.846971 0.670840 0.418366 11.00000 -1.50000 AFIX 0 C19 1 0.638197 0.562068 0.389423 11.00000 0.06549 0.11808 = 0.05141 0.04226 0.01836 0.06727 AFIX 137 H19A 2 0.637855 0.626336 0.437318 11.00000 -1.50000 H19B 2 0.573825 0.505622 0.384998 11.00000 -1.50000 H19C 2 0.626779 0.576696 0.331787 11.00000 -1.50000 AFIX 0 C20 1 0.744341 0.415490 0.347597 11.00000 0.07888 0.10432 = 0.06047 0.04664 0.03400 0.03421 AFIX 137 H20A 2 0.713607 0.413475 0.284984 11.00000 -1.50000 H20B 2 0.690008 0.365413 0.362048 11.00000 -1.50000 H20C 2 0.822620 0.395897 0.355137 11.00000 -1.50000 AFIX 0 C21 1 0.912150 0.634404 1.011080 11.00000 0.04671 0.03843 = 0.04187 0.02678 0.02233 -0.00320 C22 1 1.002356 0.618387 0.965576 11.00000 0.03934 0.04420 = 0.01736 0.01088 0.01116 0.00311 C23 1 1.038847 0.522624 0.977685 11.00000 0.03474 0.03970 = 0.03940 0.02054 0.01155 0.00194 C24 1 1.114185 0.451824 0.952846 11.00000 0.04423 0.04065 = 0.04508 0.02442 0.03068 0.01337 C25 1 1.204057 0.450821 0.906406 11.00000 0.04637 0.04722 = 0.03606 0.00708 0.01887 0.00351 AFIX 43 H25 2 1.222796 0.508665 0.885262 11.00000 -1.20000 AFIX 0 C26 1 1.263986 0.370755 0.891114 11.00000 0.05231 0.04818 = 0.05393 0.01802 0.03261 0.01026 AFIX 43 H26 2 1.322221 0.370928 0.858195 11.00000 -1.20000 AFIX 0 C27 1 1.237746 0.285292 0.925721 11.00000 0.06137 0.03622 = 0.06587 0.01203 0.03293 0.00180 AFIX 43 H27 2 1.281462 0.229840 0.916338 11.00000 -1.20000 AFIX 0 C28 1 1.151766 0.279790 0.972128 11.00000 0.04872 0.04776 = 0.05053 0.03061 0.02645 0.01974 AFIX 43 H28 2 1.135205 0.220857 0.992466 11.00000 -1.20000 AFIX 0 C29 1 0.677285 0.386690 0.657758 11.00000 0.04115 0.05671 = 0.02788 0.01790 0.00254 0.01390 C30 1 0.631056 0.338472 0.698428 11.00000 0.03999 0.05090 = 0.04585 0.02139 0.02336 -0.00240 C31 1 0.583361 0.284890 0.752759 11.00000 0.04389 0.05589 = 0.04494 0.02891 0.01594 0.02045 C32 1 0.481915 0.208710 0.719979 11.00000 0.04028 0.06031 = 0.03106 0.01827 0.00839 -0.00104 AFIX 43 H32 2 0.440232 0.190368 0.658209 11.00000 -1.20000 AFIX 0 C33 1 0.438728 0.158208 0.773366 11.00000 0.04369 0.07106 = 0.06438 0.03758 0.02672 0.01604 AFIX 43 H33 2 0.367205 0.106881 0.749041 11.00000 -1.20000 AFIX 0 C34 1 0.499845 0.182360 0.862922 11.00000 0.03691 0.05281 = 0.06653 0.03839 0.02263 -0.00492 AFIX 43 H34 2 0.471910 0.145283 0.899439 11.00000 -1.20000 AFIX 0 C35 1 0.603252 0.261574 0.900375 11.00000 0.05060 0.05693 = 0.03778 0.02690 0.02586 0.01000 AFIX 43 H35 2 0.642952 0.279219 0.962498 11.00000 -1.20000 AFIX 0 C36 1 0.649129 0.315847 0.845443 11.00000 0.02782 0.06947 = 0.04927 0.03768 0.01739 0.01541 C37 1 0.864767 0.202897 0.792702 11.00000 0.10422 0.03138 = 0.07772 0.01461 0.05574 0.00986 AFIX 23 H37A 2 0.778210 0.177167 0.767306 11.00000 -1.20000 H37B 2 0.886239 0.196269 0.854000 11.00000 -1.20000 AFIX 0 C38 1 0.926557 0.138692 0.736725 11.00000 0.12471 0.06472 = 0.09889 0.04322 0.06228 0.03657 AFIX 23 H38A 2 0.869226 0.084121 0.684697 11.00000 -1.20000 H38B 2 0.977235 0.102676 0.771766 11.00000 -1.20000 AFIX 0 C39 1 1.001126 0.210954 0.704516 11.00000 0.05821 0.06658 = 0.05128 0.01345 0.02536 0.02586 AFIX 23 H39A 2 0.993337 0.181014 0.639018 11.00000 -1.20000 H39B 2 1.085741 0.224833 0.737696 11.00000 -1.20000 AFIX 0 C40 1 0.949857 0.310014 0.725240 11.00000 0.07567 0.05151 = 0.03356 0.01620 0.02787 0.00645 AFIX 23 H40A 2 1.013441 0.373339 0.743369 11.00000 -1.20000 H40B 2 0.890579 0.310329 0.671041 11.00000 -1.20000 AFIX 0 C41 1 0.657544 0.633414 0.817081 11.00000 0.05726 0.05851 = 0.05779 0.02626 0.02836 0.00714 AFIX 23 H41A 2 0.628920 0.599376 0.750889 11.00000 -1.20000 H41B 2 0.736358 0.678827 0.830883 11.00000 -1.20000 AFIX 0 C42 1 0.572596 0.697977 0.850769 11.00000 0.06755 0.08338 = 0.08991 0.03725 0.04223 0.02752 AFIX 23 H42A 2 0.519177 0.712641 0.800530 11.00000 -1.20000 H42B 2 0.615516 0.766184 0.896499 11.00000 -1.20000 AFIX 0 C43 1 0.502938 0.631596 0.892211 11.00000 0.05068 0.07910 = 0.04606 0.03036 0.01769 0.01607 AFIX 23 H43A 2 0.513449 0.669339 0.957007 11.00000 -1.20000 H43B 2 0.417397 0.615479 0.860966 11.00000 -1.20000 AFIX 0 C44 1 0.551689 0.532448 0.880544 11.00000 0.04286 0.07037 = 0.05144 0.02615 0.01690 0.01028 AFIX 23 H44A 2 0.561785 0.512106 0.936234 11.00000 -1.20000 H44B 2 0.497514 0.473717 0.829950 11.00000 -1.20000 AFIX 0 C45 1 0.740133 0.888267 0.762924 11.00000 0.07880 0.05974 = 0.09516 0.05184 0.04537 0.01551 C46 1 0.725089 0.793062 0.696756 11.00000 0.14532 0.07684 = 0.11333 0.04603 0.08328 0.05056 AFIX 43 H46 2 0.788249 0.755089 0.698275 11.00000 -1.20000 AFIX 0 C47 1 0.623580 0.750668 0.629030 11.00000 0.20376 0.06731 = 0.09358 0.01690 0.05879 0.03467 AFIX 43 H47 2 0.615483 0.685310 0.583234 11.00000 -1.20000 AFIX 0 C48 1 0.532465 0.807635 0.630170 11.00000 0.13882 0.08462 = 0.08196 0.02990 0.02504 0.00115 AFIX 43 H48 2 0.458316 0.779144 0.586497 11.00000 -1.20000 AFIX 0 C49 1 0.548918 0.904604 0.693872 11.00000 0.09214 0.07139 = 0.08037 0.03745 0.03306 0.01235 AFIX 43 H49 2 0.488499 0.945501 0.690799 11.00000 -1.20000 AFIX 0 C50 1 0.649909 0.942763 0.760950 11.00000 0.08798 0.06166 = 0.08105 0.04109 0.03827 0.02396 AFIX 43 H50 2 0.657971 1.007940 0.806951 11.00000 -1.20000 AFIX 0 C51 1 0.855839 0.928020 0.834826 11.00000 0.08768 0.11279 = 0.17040 0.07224 0.00483 -0.00034 AFIX 137 H51A 2 0.851292 0.900333 0.884834 11.00000 -1.50000 H51B 2 0.871387 1.005613 0.857097 11.00000 -1.50000 H51C 2 0.920150 0.903989 0.809349 11.00000 -1.50000 AFIX 0 PART 1 C15A 1 1.360780 0.869501 0.866811 10.50000 0.06714 AFIX 137 H15D 2 1.345731 0.824756 0.803959 10.50000 -1.50000 H15E 2 1.386545 0.828790 0.907202 10.50000 -1.50000 H15F 2 1.422958 0.931249 0.879071 10.50000 -1.50000 AFIX 0 PART 2 C16A 1 1.194947 0.999182 0.870698 10.50000 0.06714 AFIX 137 H16D 2 1.258068 1.059980 0.882323 10.50000 -1.50000 H16E 2 1.146314 1.017393 0.913342 10.50000 -1.50000 H16F 2 1.145182 0.980713 0.808851 10.50000 -1.50000 AFIX 0 C14A 1 1.336225 0.927378 0.973063 10.50000 0.06714 AFIX 137 H14D 2 1.372218 0.865239 0.973509 10.50000 -1.50000 H14E 2 1.294420 0.942294 1.020645 10.50000 -1.50000 H14F 2 1.398336 0.988643 0.983826 10.50000 -1.50000 AFIX 0 HKLF 4 REM at23472_a.res in P-1 REM wR2 = 0.271287, GooF = S = 0.80321, Restrained GooF = 0.80231 for all data REM R1 = 0.097490 for 4366 Fo > 4sig(Fo) and 0.243979 for all 13966 data REM 499 parameters refined using 48 restraints END WGHT 0.0000 0.0000 REM Highest difference peak 2.600, deepest hole -3.250, 1-sigma 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0.0908 12 2 7 -2.6648 0.0384 12 2 8 -1.6165 -0.2140 12 2 9 4.0602 0.3115 12 3 0 3.4732 -0.0077 12 3 1 -3.5271 0.0170 12 3 2 2.7136 -0.0203 12 3 3 -1.4235 0.0121 12 3 4 0.8262 0.0148 12 3 5 -1.4984 -0.0335 12 3 6 2.2124 -0.0165 12 3 7 -1.2231 0.1526 12 3 8 -1.1132 -0.2951 12 4 0 -0.9106 -0.0101 12 4 1 0.8785 -0.0306 12 4 2 -0.4924 0.0258 12 4 3 1.1475 0.0172 12 4 4 -2.4366 -0.0447 12 4 5 2.5271 0.0365 12 4 6 -0.8550 -0.0362 12 4 7 -0.8623 0.0778 12 5 0 4.1329 0.0007 12 5 1 -5.9802 -0.0115 12 5 2 5.9768 -0.0105 12 5 3 -3.2819 0.0426 12 5 4 -0.2345 -0.0355 12 5 5 1.4772 -0.0226 12 5 6 0.3620 0.0871 12 5 7 -2.7551 -0.1121 12 6 0 10.2288 -0.0133 12 6 1 -12.6992 0.0288 12 6 2 11.1182 0.0090 12 6 3 -6.0696 -0.0809 12 6 4 0.8755 0.1396 12 6 5 1.1375 -0.1582 12 7 0 7.3773 -0.0645 12 7 1 -9.2275 0.0577 12 7 2 7.0479 0.0859 12 7 3 -1.9657 -0.2706 12 7 4 -2.7083 0.3407 12 8 0 3.3220 -0.1308 12 8 1 -4.9734 0.1367 12 8 2 3.7527 0.0190 12 8 3 -0.8672 -0.2323 12 9 0 2.5565 -0.1131 12 9 1 -2.5073 0.1620 13 -13 0 -4.4661 -0.0387 13 -13 1 4.2138 0.0466 13 -13 2 -4.4857 -0.0321 13 -13 3 6.0600 -0.0055 13 -13 4 -5.9332 0.0586 13 -13 5 1.5184 -0.1083 13 -12 0 0.8040 -0.0231 13 -12 1 -4.7940 0.0139 13 -12 2 6.3451 0.0116 13 -12 3 -3.6723 -0.0253 13 -12 4 0.3995 0.0339 13 -12 5 -0.5454 -0.0699 13 -12 6 2.6664 0.1340 13 -12 7 -2.2068 -0.1844 13 -11 0 7.0395 -0.0136 13 -11 1 -15.0395 0.0177 13 -11 2 18.6663 -0.0009 13 -11 3 -14.9727 0.0103 13 -11 4 7.7030 -0.0428 13 -11 5 -2.0805 0.0415 13 -11 6 -1.3381 0.0241 13 -11 7 5.0095 -0.1172 13 -11 8 -8.5973 0.1784 13 -10 0 6.5974 -0.0106 13 -10 1 -13.1670 0.0118 13 -10 2 16.3700 0.0149 13 -10 3 -14.6651 -0.0213 13 -10 4 10.9882 -0.0106 13 -10 5 -8.1308 0.0477 13 -10 6 5.2413 -0.0522 13 -10 7 -0.4785 0.0196 13 -10 8 -4.7409 0.0280 13 -10 9 6.6792 -0.0645 13 -9 0 0.4917 -0.0116 13 -9 1 -1.4763 0.0136 13 -9 2 1.4866 0.0065 13 -9 3 -2.3607 -0.0339 13 -9 4 5.8562 0.0447 13 -9 5 -10.6072 -0.0264 13 -9 6 12.9860 -0.0059 13 -9 7 -10.9692 0.0197 13 -9 8 6.1475 0.0035 13 -9 9 -1.7823 -0.0479 13 -8 0 -1.2219 -0.0043 13 -8 1 3.5923 0.0209 13 -8 2 -6.1560 -0.0407 13 -8 3 5.0158 0.0270 13 -8 4 0.3464 0.0110 13 -8 5 -6.4370 -0.0314 13 -8 6 9.9841 0.0198 13 -8 7 -10.7913 -0.0045 13 -8 8 10.0751 0.0114 13 -8 9 -8.1274 -0.0321 13 -8 10 4.9106 0.0421 13 -7 0 2.9736 0.0309 13 -7 1 -0.7457 -0.0129 13 -7 2 -1.1406 -0.0166 13 -7 3 -0.3836 0.0125 13 -7 4 3.6067 0.0168 13 -7 5 -4.5206 -0.0291 13 -7 6 2.9745 0.0109 13 -7 7 -2.8085 0.0138 13 -7 8 5.7638 -0.0254 13 -7 9 -8.5973 0.0279 13 -7 10 7.5550 -0.0290 13 -6 0 1.4112 0.0006 13 -6 1 0.7108 0.0074 13 -6 2 -0.0392 -0.0054 13 -6 3 -4.2607 -0.0105 13 -6 4 7.8001 0.0205 13 -6 5 -5.9848 -0.0078 13 -6 6 0.7572 -0.0161 13 -6 7 1.3064 0.0282 13 -6 8 2.4730 -0.0226 13 -6 9 -7.5984 0.0100 13 -6 10 8.4557 0.0005 13 -5 0 -2.3697 -0.0084 13 -5 1 4.4415 0.0072 13 -5 2 -2.3827 -0.0038 13 -5 3 -3.1025 0.0106 13 -5 4 7.2632 -0.0277 13 -5 5 -6.0104 0.0419 13 -5 6 1.1493 -0.0372 13 -5 7 1.5821 0.0115 13 -5 8 0.4486 0.0224 13 -5 9 -4.1284 -0.0490 13 -5 10 5.2851 0.0584 13 -4 0 -0.5987 0.0268 13 -4 1 1.2652 -0.0301 13 -4 2 0.0003 0.0144 13 -4 3 -2.1972 0.0064 13 -4 4 3.0108 -0.0121 13 -4 5 -0.7156 -0.0040 13 -4 6 -3.4703 0.0283 13 -4 7 6.2501 -0.0406 13 -4 8 -5.8425 0.0362 13 -4 9 3.5657 -0.0295 13 -4 10 -1.5841 0.0312 13 -3 0 -0.8099 0.0025 13 -3 1 0.0290 0.0092 13 -3 2 0.5173 -0.0143 13 -3 3 0.5438 0.0008 13 -3 4 -3.6740 0.0261 13 -3 5 8.3301 -0.0463 13 -3 6 -12.7441 0.0313 13 -3 7 14.5444 0.0333 13 -3 8 -12.6682 -0.1210 13 -3 9 8.4709 0.1737 13 -3 10 -4.3462 -0.1555 13 -2 0 -4.3564 -0.0217 13 -2 1 2.6697 0.0350 13 -2 2 -0.7844 -0.0151 13 -2 3 1.4744 -0.0081 13 -2 4 -5.7936 0.0170 13 -2 5 12.2885 -0.0167 13 -2 6 -17.7108 0.0009 13 -2 7 18.8352 0.0509 13 -2 8 -14.8373 -0.1305 13 -2 9 8.2481 0.1868 13 -1 0 -4.4610 -0.0333 13 -1 1 2.2931 0.0053 13 -1 2 1.2575 0.0246 13 -1 3 -2.6446 -0.0096 13 -1 4 -0.0702 -0.0216 13 -1 5 5.7215 0.0005 13 -1 6 -11.0913 0.0824 13 -1 7 13.0310 -0.1628 13 -1 8 -10.5370 0.1836 13 -1 9 5.6163 -0.1504 13 0 0 -2.3276 -0.0190 13 0 1 1.5541 -0.0226 13 0 2 0.6929 0.0359 13 0 3 -2.7700 0.0093 13 0 4 3.7093 -0.0593 13 0 5 -3.4308 0.0393 13 0 6 2.0418 0.0520 13 0 7 -0.0803 -0.1477 13 0 8 -1.2017 0.1941 13 1 0 -1.2316 -0.0147 13 1 1 2.0560 0.0084 13 1 2 -2.9547 0.0086 13 1 3 2.6598 -0.0043 13 1 4 0.1381 -0.0203 13 1 5 -4.7905 0.0537 13 1 6 8.2714 -0.0992 13 1 7 -8.0769 0.1510 13 1 8 5.0772 -0.1721 13 2 0 -0.5796 -0.0512 13 2 1 -1.5039 0.0485 13 2 2 0.9642 -0.0116 13 2 3 0.6614 -0.0253 13 2 4 -0.3177 0.0297 13 2 5 -3.0529 0.0275 13 2 6 6.8371 -0.1497 13 2 7 -7.5902 0.2790 13 3 0 -1.3204 0.0103 13 3 1 -5.1973 -0.0265 13 3 2 7.6740 0.0175 13 3 3 -5.8825 -0.0021 13 3 4 3.2262 -0.0046 13 3 5 -2.8106 0.0254 13 3 6 4.1704 -0.0849 13 4 0 -1.6497 0.0728 13 4 1 -2.7208 -0.0533 13 4 2 3.8971 0.0067 13 4 3 -1.9252 0.0068 13 4 4 -0.4256 0.0292 13 4 5 0.8381 -0.0701 13 4 6 0.2575 0.0711 13 5 0 4.2754 -0.0326 13 5 1 -1.9014 0.0893 13 5 2 -2.1581 -0.0417 13 5 3 5.0996 -0.0896 13 5 4 -5.0926 0.2038 13 6 0 10.9265 -0.1519 13 6 1 -5.4597 0.1511 13 6 2 -1.2712 0.0420 13 6 3 4.5316 -0.2699 13 7 0 8.2838 -0.0638 13 7 1 -4.9595 -0.0022 13 7 2 -0.1050 0.2070 13 8 0 2.9139 0.1086 14 -12 0 -9.4421 -0.0824 14 -12 1 10.2865 0.0532 14 -12 2 -10.0888 -0.0546 14 -12 3 9.4616 0.1031 14 -11 0 -11.3088 -0.0256 14 -11 1 11.4153 0.0227 14 -11 2 -11.8133 -0.0258 14 -11 3 12.4526 0.0698 14 -11 4 -11.3417 -0.1260 14 -11 5 7.6961 0.1382 14 -10 0 -7.8229 -0.0209 14 -10 1 7.2395 0.0088 14 -10 2 -6.6572 0.0254 14 -10 3 5.2792 -0.0279 14 -10 4 -2.7071 -0.0310 14 -10 5 0.1242 0.1235 14 -10 6 0.9491 -0.1874 14 -9 0 -4.0707 -0.0073 14 -9 1 6.7737 -0.0016 14 -9 2 -7.7129 0.0370 14 -9 3 4.3740 -0.0731 14 -9 4 1.5497 0.0567 14 -9 5 -5.6691 0.0231 14 -9 6 5.5906 -0.1061 14 -9 7 -2.6499 0.1239 14 -8 0 -1.1506 0.0134 14 -8 1 9.3460 0.0239 14 -8 2 -15.9557 -0.0437 14 -8 3 15.7401 0.0226 14 -8 4 -9.9266 0.0054 14 -8 5 3.8618 -0.0050 14 -8 6 -0.8118 -0.0123 14 -8 7 0.2614 0.0173 14 -7 0 3.6777 0.0548 14 -7 1 4.6956 -0.0207 14 -7 2 -13.8044 -0.0172 14 -7 3 17.7226 0.0325 14 -7 4 -15.9876 -0.0258 14 -7 5 11.9923 0.0115 14 -7 6 -7.9934 -0.0013 14 -7 7 4.2822 0.0037 14 -7 8 -1.5486 -0.0202 14 -6 0 2.9113 0.0105 14 -6 1 -0.0656 -0.0359 14 -6 2 -4.4280 0.0388 14 -6 3 7.1164 -0.0177 14 -6 4 -7.1612 -0.0026 14 -6 5 5.7762 0.0031 14 -6 6 -3.6166 0.0091 14 -6 7 0.8529 -0.0131 14 -6 8 1.2952 0.0039 14 -5 0 -2.2035 -0.0470 14 -5 1 1.2924 0.0154 14 -5 2 -1.0936 -0.0069 14 -5 3 0.5352 0.0161 14 -5 4 1.0355 -0.0157 14 -5 5 -3.1247 -0.0038 14 -5 6 4.9729 0.0232 14 -5 7 -6.0400 -0.0227 14 -5 8 5.8027 0.0087 14 -4 0 -1.2931 0.0053 14 -4 1 1.0486 0.0017 14 -4 2 -1.3024 -0.0132 14 -4 3 1.4014 0.0078 14 -4 4 -0.1100 0.0198 14 -4 5 -2.4303 -0.0478 14 -4 6 4.7046 0.0453 14 -4 7 -5.4232 -0.0091 14 -4 8 4.4991 -0.0273 14 -3 0 1.9453 0.0116 14 -3 1 -1.8529 -0.0119 14 -3 2 0.7794 0.0131 14 -3 3 1.1282 -0.0125 14 -3 4 -2.1646 0.0092 14 -3 5 1.4607 0.0038 14 -3 6 0.0246 -0.0411 14 -3 7 -0.9633 0.0966 14 -3 8 1.0229 -0.1298 14 -2 0 2.2861 -0.0109 14 -2 1 -4.6451 -0.0178 14 -2 2 5.7570 0.0153 14 -2 3 -4.4327 0.0316 14 -2 4 2.1532 -0.0808 14 -2 5 -0.7185 0.0960 14 -2 6 0.2676 -0.0939 14 -2 7 -0.0883 0.1072 14 -1 0 3.6250 0.0256 14 -1 1 -7.6163 -0.0476 14 -1 2 10.3810 0.0211 14 -1 3 -10.4713 0.0313 14 -1 4 8.7909 -0.0364 14 -1 5 -6.4981 -0.0366 14 -1 6 3.5809 0.1322 14 -1 7 -0.2252 -0.1727 14 0 0 5.4350 0.0526 14 0 1 -7.1437 -0.0477 14 0 2 8.8724 0.0231 14 0 3 -10.1855 -0.0070 14 0 4 10.8863 0.0343 14 0 5 -9.9500 -0.1022 14 0 6 6.1399 0.1683 14 1 0 2.2472 0.0136 14 1 1 -0.1958 -0.0089 14 1 2 -0.3105 0.0112 14 1 3 -1.1107 -0.0011 14 1 4 3.6478 -0.0397 14 1 5 -5.2075 0.1073 14 1 6 3.8958 -0.1648 14 2 0 -1.7781 -0.0478 14 2 1 4.0402 0.0350 14 2 2 -5.7882 -0.0185 14 2 3 6.4326 0.0328 14 2 4 -5.4825 -0.1021 14 2 5 3.3253 0.2068 14 3 0 -0.5677 -0.0040 14 3 1 -0.3765 0.0165 14 3 2 -0.4473 -0.0183 14 3 3 2.7059 0.0157 14 3 4 -4.3964 -0.0316 14 4 0 -0.4790 0.0140 14 4 1 -1.1210 0.0082 14 4 2 1.6469 0.0340 14 4 3 -0.8421 -0.0982 14 5 0 -2.7996 -0.1300 14 5 1 4.4482 0.0866 14 5 2 -4.1911 0.0717 14 6 0 -0.3893 -0.2232 15 -10 0 5.0909 -0.0362 15 -10 1 -1.3344 -0.0158 15 -10 2 -0.2931 0.0775 15 -9 0 3.9744 0.0115 15 -9 1 -1.6731 -0.0448 15 -9 2 3.5806 0.1110 15 -9 3 -8.7145 -0.1981 15 -9 4 11.0865 0.2393 15 -8 0 -2.0383 -0.0387 15 -8 1 3.6593 0.0619 15 -8 2 -0.1635 -0.0275 15 -8 3 -6.4818 -0.0617 15 -8 4 9.7430 0.1423 15 -8 5 -6.8162 -0.1569 15 -7 0 0.1097 -0.0400 15 -7 1 -0.6189 0.0656 15 -7 2 2.9603 -0.0727 15 -7 3 -5.9317 0.0516 15 -7 4 6.1468 -0.0156 15 -7 5 -2.9579 -0.0071 15 -6 0 8.0021 0.0479 15 -6 1 -13.2144 -0.0590 15 -6 2 14.6136 0.0331 15 -6 3 -12.2448 0.0033 15 -6 4 7.3272 -0.0194 15 -6 5 -2.0715 0.0134 15 -5 0 7.3367 0.0197 15 -5 1 -14.1330 -0.0217 15 -5 2 15.0312 0.0058 15 -5 3 -10.9160 0.0088 15 -5 4 5.4271 -0.0079 15 -5 5 -1.4011 -0.0016 15 -4 0 0.1526 -0.0314 15 -4 1 -3.9474 0.0395 15 -4 2 3.8181 -0.0281 15 -4 3 -0.7557 0.0105 15 -4 4 -1.8516 0.0036 15 -4 5 2.2879 -0.0083 15 -3 0 -1.9641 -0.0044 15 -3 1 -0.1108 -0.0265 15 -3 2 -0.0938 0.0439 15 -3 3 2.0709 -0.0277 15 -3 4 -3.2450 0.0000 15 -3 5 2.4639 0.0128 15 -2 0 3.1095 0.0171 15 -2 1 -5.5318 -0.0517 15 -2 2 5.7137 0.0332 15 -2 3 -4.1601 0.0278 15 -2 4 3.0766 -0.0789 15 -2 5 -3.2417 0.0925 15 -1 0 5.3820 -0.0290 15 -1 1 -6.3562 0.0260 15 -1 2 5.5305 -0.0342 15 -1 3 -4.1414 0.0351 15 -1 4 3.8706 -0.0184 15 0 0 1.7946 -0.0326 15 0 1 -1.9716 0.0392 15 0 2 1.2029 -0.0147 15 0 3 -0.6268 -0.0421 15 0 4 1.1831 0.0966 15 1 0 -0.0107 0.0804 15 1 1 -2.9030 -0.0310 15 1 2 4.1007 -0.0098 15 1 3 -3.8730 0.0171 15 2 0 2.6259 0.0269 15 2 1 -6.9278 0.0934 15 2 2 7.6606 -0.1769 15 3 0 6.5393 -0.2590 15 3 1 -8.0435 0.3676 15 4 0 5.7872 -0.4356 16 -7 0 -0.6421 -0.1273 16 -7 1 2.1314 0.1529 16 -6 0 -1.3350 -0.0271 16 -6 1 2.2753 0.0636 16 -6 2 -2.2648 -0.0888 16 -5 0 -2.7742 0.0113 16 -5 1 1.9766 0.0063 16 -5 2 -0.9816 -0.0042 16 -4 0 -4.2587 -0.0261 16 -4 1 2.4600 0.0079 16 -4 2 -0.2037 0.0079 16 -3 0 -7.8246 0.0157 16 -3 1 5.3845 -0.0312 16 -3 2 -2.4314 0.0225 16 -2 0 -9.7871 -0.0209 16 -2 1 6.7476 0.0695 16 -2 2 -3.3473 -0.0901 16 -1 0 -6.5743 -0.2347 16 -1 1 4.8241 0.3042 16 0 0 -1.4699 -0.3216 0 0 0 0.0 0.0 ; _shelx_fab_checksum 35612 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 0.81675(5) 0.45578(4) 0.86944(3) 0.0388(2) Uani 1 1 d . . . . . O1 O 0.8939(7) 0.3120(5) 0.7984(5) 0.049(2) Uani 1 1 d . . . . . N1 N 0.8795(7) 0.5406(6) 0.7767(5) 0.033(2) Uani 1 1 d . . . . . C1 C 0.9749(8) 0.6261(8) 0.8124(7) 0.030(2) Uani 1 1 d . . . . . O2 O 0.6655(6) 0.5549(6) 0.8615(5) 0.0417(19) Uani 1 1 d . . . . . C2 C 1.0364(9) 0.6741(8) 0.9012(7) 0.034(3) Uani 1 1 d . . . . . C3 C 1.1234(10) 0.7604(9) 0.9210(8) 0.044(3) Uani 1 1 d . . . . . H3 H 1.168230 0.792706 0.981926 0.052 Uiso 1 1 calc R U . . . C4 C 1.1496(10) 0.8035(9) 0.8558(8) 0.043(3) Uani 1 1 d . . . . . C5 C 1.0901(10) 0.7552(8) 0.7683(7) 0.042(3) Uani 1 1 d . . . . . H5 H 1.109462 0.781841 0.722884 0.050 Uiso 1 1 calc R U . . . C6 C 1.0004(9) 0.6663(8) 0.7445(7) 0.035(3) Uani 1 1 d . . . . . C7 C 0.9153(9) 0.6021(8) 0.6608(7) 0.036(3) Uani 1 1 d . . . . . C8 C 0.8869(10) 0.5983(9) 0.5717(8) 0.046(3) Uani 1 1 d . . . . . H8 H 0.935902 0.644792 0.553021 0.055 Uiso 1 1 calc R U . . . C9 C 0.7904(10) 0.5299(10) 0.5089(8) 0.044(3) Uani 1 1 d . . . . . C10 C 0.7207(9) 0.4606(9) 0.5380(8) 0.040(3) Uani 1 1 d . . . . . H10 H 0.653363 0.413164 0.495132 0.047 Uiso 1 1 calc R U . . . C11 C 0.7452(10) 0.4581(9) 0.6258(7) 0.040(3) Uani 1 1 d . . . . . C12 C 0.8441(9) 0.5276(8) 0.6869(7) 0.036(3) Uani 1 1 d . . . . . C13 C 1.2494(10) 0.9057(10) 0.8824(8) 0.048(3) Uani 1 1 d D . . . . C14 C 1.275(3) 0.970(2) 0.9804(13) 0.067(3) Uiso 0.5 1 d D . P A 1 H14A H 1.300103 0.926432 1.018225 0.101 Uiso 0.5 1 calc R U P A 1 H14B H 1.202426 0.993837 0.992592 0.101 Uiso 0.5 1 calc R U P A 1 H14C H 1.337379 1.031817 0.994316 0.101 Uiso 0.5 1 calc R U P A 1 C15 C 1.329(2) 0.885(2) 0.8192(17) 0.067(3) Uiso 0.5 1 d D . P A 2 H15A H 1.402213 0.938060 0.844051 0.101 Uiso 0.5 1 calc R U P A 2 H15B H 1.287934 0.887964 0.760073 0.101 Uiso 0.5 1 calc R U P A 2 H15C H 1.347901 0.814047 0.812444 0.101 Uiso 0.5 1 calc R U P A 2 C16 C 1.208(3) 0.975(2) 0.8271(17) 0.067(3) Uiso 0.5 1 d D . P A 1 H16A H 1.269878 1.038240 0.842391 0.101 Uiso 0.5 1 calc R U P A 1 H16B H 1.135528 0.997237 0.840306 0.101 Uiso 0.5 1 calc R U P A 1 H16C H 1.191663 0.935883 0.762768 0.101 Uiso 0.5 1 calc R U P A 1 C17 C 0.7550(11) 0.5276(11) 0.4112(8) 0.053(3) Uani 1 1 d . . . . . C18 C 0.8454(14) 0.5961(13) 0.3875(8) 0.088(5) Uani 1 1 d . . . . . H18A H 0.824539 0.582814 0.322111 0.133 Uiso 1 1 calc R U . . . H18B H 0.923788 0.579535 0.406704 0.133 Uiso 1 1 calc R U . . . H18C H 0.846971 0.670840 0.418366 0.133 Uiso 1 1 calc R U . . . C19 C 0.6382(11) 0.5621(12) 0.3894(8) 0.070(4) Uani 1 1 d . . . . . H19A H 0.637855 0.626336 0.437318 0.105 Uiso 1 1 calc R U . . . H19B H 0.573825 0.505622 0.384998 0.105 Uiso 1 1 calc R U . . . H19C H 0.626779 0.576696 0.331787 0.105 Uiso 1 1 calc R U . . . C20 C 0.7443(13) 0.4155(12) 0.3476(9) 0.073(4) Uani 1 1 d . . . . . H20A H 0.713607 0.413475 0.284984 0.109 Uiso 1 1 calc R U . . . H20B H 0.690008 0.365413 0.362048 0.109 Uiso 1 1 calc R U . . . H20C H 0.822620 0.395897 0.355137 0.109 Uiso 1 1 calc R U . . . C21 C 0.9122(10) 0.6344(8) 1.0111(7) 0.039(3) Uani 1 1 d . . . . . C22 C 1.0024(9) 0.6184(8) 0.9656(6) 0.033(2) Uani 1 1 d . . . . . C23 C 1.0388(9) 0.5226(9) 0.9777(7) 0.036(3) Uani 1 1 d . . . . . C24 C 1.1142(9) 0.4518(8) 0.9528(7) 0.037(3) Uani 1 1 d . . . . . C25 C 1.2041(10) 0.4508(9) 0.9064(7) 0.044(3) Uani 1 1 d . . . . . H25 H 1.222796 0.508665 0.885262 0.052 Uiso 1 1 calc R U . . . C26 C 1.2640(11) 0.3708(9) 0.8911(8) 0.048(3) Uani 1 1 d . . . . . H26 H 1.322221 0.370928 0.858195 0.058 Uiso 1 1 calc R U . . . C27 C 1.2377(11) 0.2853(9) 0.9257(8) 0.053(3) Uani 1 1 d . . . . . H27 H 1.281462 0.229840 0.916338 0.064 Uiso 1 1 calc R U . . . C28 C 1.1518(10) 0.2798(9) 0.9721(7) 0.043(3) Uani 1 1 d . . . . . H28 H 1.135205 0.220857 0.992466 0.051 Uiso 1 1 calc R U . . . C29 C 0.6773(10) 0.3867(9) 0.6578(7) 0.042(3) Uani 1 1 d . . . . . C30 C 0.6311(10) 0.3385(9) 0.6984(8) 0.043(3) Uani 1 1 d . . . . . C31 C 0.5834(10) 0.2849(9) 0.7528(8) 0.044(3) Uani 1 1 d . . . . . C32 C 0.4819(10) 0.2087(9) 0.7200(7) 0.044(3) Uani 1 1 d . . . . . H32 H 0.440232 0.190368 0.658209 0.053 Uiso 1 1 calc R U . . . C33 C 0.4387(11) 0.1582(10) 0.7734(9) 0.054(3) Uani 1 1 d . . . . . H33 H 0.367205 0.106881 0.749041 0.065 Uiso 1 1 calc R U . . . C34 C 0.4998(9) 0.1824(9) 0.8629(8) 0.048(3) Uani 1 1 d . . . . . H34 H 0.471910 0.145283 0.899439 0.057 Uiso 1 1 calc R U . . . C35 C 0.6033(10) 0.2616(9) 0.9004(8) 0.044(3) Uani 1 1 d . . . . . H35 H 0.642952 0.279219 0.962498 0.052 Uiso 1 1 calc R U . . . C36 C 0.6491(9) 0.3158(9) 0.8454(8) 0.043(3) Uani 1 1 d . . . . . C37 C 0.8648(13) 0.2029(9) 0.7927(9) 0.067(4) Uani 1 1 d . . . . . H37A H 0.778210 0.177167 0.767306 0.080 Uiso 1 1 calc R U . . . H37B H 0.886239 0.196269 0.854000 0.080 Uiso 1 1 calc R U . . . C38 C 0.9266(15) 0.1387(11) 0.7367(11) 0.085(5) Uani 1 1 d . . . . . H38A H 0.869226 0.084121 0.684697 0.102 Uiso 1 1 calc R U . . . H38B H 0.977235 0.102676 0.771766 0.102 Uiso 1 1 calc R U . . . C39 C 1.0011(11) 0.2110(10) 0.7045(8) 0.057(4) Uani 1 1 d . . . . . H39A H 0.993337 0.181014 0.639018 0.068 Uiso 1 1 calc R U . . . H39B H 1.085741 0.224833 0.737696 0.068 Uiso 1 1 calc R U . . . C40 C 0.9499(12) 0.3100(9) 0.7252(7) 0.051(3) Uani 1 1 d . . . . . H40A H 1.013441 0.373339 0.743369 0.062 Uiso 1 1 calc R U . . . H40B H 0.890579 0.310329 0.671041 0.062 Uiso 1 1 calc R U . . . C41 C 0.6575(11) 0.6334(10) 0.8171(9) 0.054(3) Uani 1 1 d . . . . . H41A H 0.628920 0.599376 0.750889 0.065 Uiso 1 1 calc R U . . . H41B H 0.736358 0.678827 0.830883 0.065 Uiso 1 1 calc R U . . . C42 C 0.5726(12) 0.6980(11) 0.8508(10) 0.074(4) Uani 1 1 d . . . . . H42A H 0.519177 0.712641 0.800530 0.088 Uiso 1 1 calc R U . . . H42B H 0.615516 0.766184 0.896499 0.088 Uiso 1 1 calc R U . . . C43 C 0.5029(11) 0.6316(10) 0.8922(8) 0.055(3) Uani 1 1 d . . . . . H43A H 0.513449 0.669339 0.957007 0.066 Uiso 1 1 calc R U . . . H43B H 0.417397 0.615479 0.860966 0.066 Uiso 1 1 calc R U . . . C44 C 0.5517(10) 0.5324(10) 0.8805(8) 0.053(3) Uani 1 1 d . . . . . H44A H 0.561785 0.512106 0.936234 0.063 Uiso 1 1 calc R U . . . H44B H 0.497514 0.473717 0.829950 0.063 Uiso 1 1 calc R U . . . C45 C 0.7401(13) 0.8883(11) 0.7629(11) 0.068(4) Uani 1 1 d . . . . . C46 C 0.7251(18) 0.7931(13) 0.6968(13) 0.098(5) Uani 1 1 d . . . . . H46 H 0.788249 0.755089 0.698275 0.117 Uiso 1 1 calc R U . . . C47 C 0.624(2) 0.7507(15) 0.6290(13) 0.119(7) Uani 1 1 d . . . . . H47 H 0.615483 0.685310 0.583234 0.143 Uiso 1 1 calc R U . . . C48 C 0.5325(19) 0.8076(14) 0.6302(12) 0.103(5) Uani 1 1 d . . . . . H48 H 0.458316 0.779144 0.586497 0.124 Uiso 1 1 calc R U . . . C49 C 0.5489(15) 0.9046(12) 0.6939(10) 0.077(4) Uani 1 1 d . . . . . H49 H 0.488499 0.945501 0.690799 0.092 Uiso 1 1 calc R U . . . C50 C 0.6499(14) 0.9428(11) 0.7610(10) 0.069(4) Uani 1 1 d . . . . . H50 H 0.657971 1.007940 0.806951 0.083 Uiso 1 1 calc R U . . . C51 C 0.8558(15) 0.9280(14) 0.8348(14) 0.124(7) Uani 1 1 d . . . . . H51A H 0.851292 0.900333 0.884834 0.186 Uiso 1 1 calc R U . . . H51B H 0.871387 1.005613 0.857097 0.186 Uiso 1 1 calc R U . . . H51C H 0.920150 0.903989 0.809349 0.186 Uiso 1 1 calc R U . . . C15A C 1.361(2) 0.870(2) 0.8668(19) 0.067(3) Uiso 0.5 1 d D . P A 1 H15D H 1.345731 0.824756 0.803959 0.101 Uiso 0.5 1 calc R U P A 1 H15E H 1.386545 0.828790 0.907202 0.101 Uiso 0.5 1 calc R U P A 1 H15F H 1.422958 0.931249 0.879071 0.101 Uiso 0.5 1 calc R U P A 1 C16A C 1.195(3) 0.9992(18) 0.8707(18) 0.067(3) Uiso 0.5 1 d D . P A 2 H16D H 1.258068 1.059980 0.882323 0.101 Uiso 0.5 1 calc R U P A 2 H16E H 1.146314 1.017393 0.913342 0.101 Uiso 0.5 1 calc R U P A 2 H16F H 1.145182 0.980713 0.808851 0.101 Uiso 0.5 1 calc R U P A 2 C14A C 1.336(2) 0.927(2) 0.9731(14) 0.067(3) Uiso 0.5 1 d D . P A 2 H14D H 1.372218 0.865239 0.973509 0.101 Uiso 0.5 1 calc R U P A 2 H14E H 1.294420 0.942294 1.020645 0.101 Uiso 0.5 1 calc R U P A 2 H14F H 1.398336 0.988643 0.983826 0.101 Uiso 0.5 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 0.0390(3) 0.0459(4) 0.0388(3) 0.0197(3) 0.0206(2) 0.0009(2) O1 0.078(6) 0.033(5) 0.045(5) 0.018(4) 0.031(4) 0.005(4) N1 0.045(5) 0.028(5) 0.028(5) 0.009(4) 0.013(4) 0.004(4) C1 0.026(5) 0.031(6) 0.037(6) 0.013(5) 0.014(5) 0.002(4) O2 0.042(5) 0.056(5) 0.045(5) 0.027(4) 0.031(4) 0.014(4) C2 0.039(6) 0.028(6) 0.040(7) 0.013(5) 0.023(5) -0.003(5) C3 0.048(7) 0.044(7) 0.035(7) 0.013(5) 0.006(6) -0.002(6) C4 0.035(6) 0.063(8) 0.044(7) 0.031(6) 0.016(5) 0.010(6) C5 0.044(7) 0.051(7) 0.038(7) 0.024(6) 0.021(6) 0.000(6) C6 0.038(6) 0.031(6) 0.042(7) 0.011(5) 0.026(5) 0.012(5) C7 0.034(6) 0.045(7) 0.044(7) 0.027(6) 0.023(5) 0.012(5) C8 0.047(7) 0.052(8) 0.056(8) 0.033(6) 0.027(6) 0.010(6) C9 0.034(6) 0.067(8) 0.048(7) 0.033(6) 0.023(6) 0.011(6) C10 0.021(5) 0.055(7) 0.050(7) 0.024(6) 0.015(5) 0.006(5) C11 0.050(7) 0.042(7) 0.030(6) 0.019(5) 0.014(5) -0.003(6) C12 0.040(6) 0.046(7) 0.028(6) 0.020(5) 0.013(5) 0.005(5) C13 0.041(7) 0.059(8) 0.049(8) 0.025(6) 0.013(6) 0.005(6) C17 0.049(8) 0.077(10) 0.046(8) 0.032(7) 0.023(6) 0.015(7) C18 0.104(13) 0.138(15) 0.032(8) 0.044(9) 0.020(8) 0.008(11) C19 0.065(9) 0.118(12) 0.051(8) 0.042(8) 0.018(7) 0.067(9) C20 0.079(11) 0.104(12) 0.060(9) 0.047(9) 0.034(8) 0.034(9) C21 0.047(7) 0.038(7) 0.042(7) 0.027(5) 0.022(6) -0.003(5) C22 0.039(6) 0.044(7) 0.017(5) 0.011(5) 0.011(5) 0.003(5) C23 0.035(6) 0.040(6) 0.039(7) 0.021(5) 0.012(5) 0.002(5) C24 0.044(7) 0.041(7) 0.045(7) 0.024(5) 0.031(6) 0.013(5) C25 0.046(7) 0.047(7) 0.036(7) 0.007(6) 0.019(6) 0.004(6) C26 0.052(8) 0.048(8) 0.054(8) 0.018(6) 0.033(6) 0.010(6) C27 0.061(8) 0.036(7) 0.066(9) 0.012(6) 0.033(7) 0.002(6) C28 0.049(7) 0.048(7) 0.051(7) 0.031(6) 0.026(6) 0.020(6) C29 0.041(7) 0.057(8) 0.028(6) 0.018(6) 0.003(5) 0.014(6) C30 0.040(7) 0.051(8) 0.046(7) 0.021(6) 0.023(6) -0.002(6) C31 0.044(7) 0.056(8) 0.045(7) 0.029(6) 0.016(6) 0.020(6) C32 0.040(7) 0.060(8) 0.031(6) 0.018(6) 0.008(5) -0.001(6) C33 0.044(7) 0.071(9) 0.064(9) 0.038(7) 0.027(7) 0.016(7) C34 0.037(6) 0.053(8) 0.067(9) 0.038(7) 0.023(6) -0.005(6) C35 0.051(7) 0.057(8) 0.038(7) 0.027(6) 0.026(6) 0.010(6) C36 0.028(6) 0.069(8) 0.049(7) 0.038(6) 0.017(5) 0.015(6) C37 0.104(12) 0.031(7) 0.078(10) 0.015(7) 0.056(9) 0.010(7) C38 0.125(15) 0.065(10) 0.099(13) 0.043(9) 0.062(11) 0.037(10) C39 0.058(8) 0.067(9) 0.051(8) 0.013(7) 0.025(7) 0.026(7) C40 0.076(9) 0.052(8) 0.034(7) 0.016(6) 0.028(6) 0.006(7) C41 0.057(8) 0.059(8) 0.058(8) 0.026(7) 0.028(7) 0.007(7) C42 0.068(10) 0.083(11) 0.090(11) 0.037(9) 0.042(9) 0.028(8) C43 0.051(8) 0.079(10) 0.046(8) 0.030(7) 0.018(6) 0.016(7) C44 0.043(7) 0.070(9) 0.051(8) 0.026(7) 0.017(6) 0.010(7) C45 0.079(8) 0.060(8) 0.095(10) 0.052(7) 0.045(7) 0.016(6) C46 0.145(14) 0.077(10) 0.113(12) 0.046(8) 0.083(9) 0.051(10) C47 0.204(18) 0.067(12) 0.094(13) 0.017(10) 0.059(10) 0.035(11) C48 0.139(14) 0.085(11) 0.082(11) 0.030(8) 0.025(10) 0.001(10) C49 0.092(9) 0.071(9) 0.080(10) 0.037(7) 0.033(7) 0.012(8) C50 0.088(9) 0.062(9) 0.081(9) 0.041(7) 0.038(6) 0.024(7) C51 0.088(11) 0.113(14) 0.170(17) 0.072(12) 0.005(10) 0.000(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' 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 O2 147.8(3) . . ? O1 Er1 C21 133.4(3) . . ? O1 Er1 C22 107.7(3) . . ? O1 Er1 C23 83.5(3) . . ? O1 Er1 C23 90.7(3) . 2_767 ? O1 Er1 C24 121.5(3) . 2_767 ? O1 Er1 C30 74.8(3) . . ? O1 Er1 C36 82.0(3) . . ? N1 Er1 O1 87.4(3) . . ? N1 Er1 O2 84.1(3) . . ? N1 Er1 C21 89.1(3) . . ? N1 Er1 C22 69.5(3) . . ? N1 Er1 C23 87.0(3) . . ? N1 Er1 C23 118.3(3) . 2_767 ? N1 Er1 C24 119.6(3) . 2_767 ? N1 Er1 C30 81.2(3) . . ? N1 Er1 C36 133.0(3) . . ? O2 Er1 C21 77.6(3) . . ? O2 Er1 C22 98.2(3) . . ? O2 Er1 C23 126.8(3) . . ? O2 Er1 C23 120.6(3) . 2_767 ? O2 Er1 C24 89.4(3) . 2_767 ? O2 Er1 C30 73.3(3) . . ? O2 Er1 C36 81.4(3) . . ? C21 Er1 C22 30.2(3) . . ? C21 Er1 C30 150.0(3) . . ? C22 Er1 C30 150.3(3) . . ? C23 Er1 C21 49.9(3) . . ? C23 Er1 C21 51.3(3) 2_767 . ? C23 Er1 C22 52.8(3) 2_767 . ? C23 Er1 C22 31.1(3) . . ? C23 Er1 C23 31.9(4) 2_767 . ? C23 Er1 C24 31.2(3) 2_767 2_767 ? C23 Er1 C30 155.5(3) 2_767 . ? C23 Er1 C30 155.6(3) . . ? C24 Er1 C21 31.6(3) 2_767 . ? C24 Er1 C22 52.3(3) 2_767 . ? C24 Er1 C23 51.5(3) 2_767 . ? C24 Er1 C30 151.9(3) 2_767 . ? C36 Er1 C21 130.1(3) . . ? C36 Er1 C22 156.8(3) . . ? C36 Er1 C23 136.3(3) . . ? C36 Er1 C23 107.5(3) . 2_767 ? C36 Er1 C24 104.6(3) . 2_767 ? C36 Er1 C30 51.9(3) . . ? C37 O1 Er1 129.0(7) . . ? C37 O1 C40 104.4(8) . . ? C40 O1 Er1 123.6(6) . . ? C1 N1 Er1 119.9(6) . . ? C12 N1 Er1 134.3(7) . . ? C12 N1 C1 105.8(8) . . ? N1 C1 C6 111.2(9) . . ? C2 C1 N1 128.0(9) . . ? C2 C1 C6 120.7(9) . . ? C41 O2 Er1 125.0(6) . . ? C41 O2 C44 106.5(9) . . ? C44 O2 Er1 127.0(7) . . ? C1 C2 C22 114.4(9) . . ? C3 C2 C1 117.8(10) . . ? C3 C2 C22 127.7(10) . . ? C2 C3 H3 118.5 . . ? C2 C3 C4 123.0(11) . . ? C4 C3 H3 118.5 . . ? C3 C4 C13 121.2(10) . . ? C5 C4 C3 119.0(11) . . ? C5 C4 C13 119.7(10) . . ? C4 C5 H5 120.0 . . ? C4 C5 C6 120.1(10) . . ? C6 C5 H5 120.0 . . ? C1 C6 C7 106.4(9) . . ? C5 C6 C1 119.3(10) . . ? C5 C6 C7 134.3(10) . . ? C8 C7 C6 137.8(10) . . ? C8 C7 C12 118.1(10) . . ? C12 C7 C6 104.1(9) . . ? C7 C8 H8 118.8 . . ? C9 C8 C7 122.4(10) . . ? C9 C8 H8 118.8 . . ? C8 C9 C10 117.6(10) . . ? C8 C9 C17 123.1(10) . . ? C10 C9 C17 119.3(11) . . ? C9 C10 H10 118.3 . . ? C11 C10 C9 123.3(10) . . ? C11 C10 H10 118.4 . . ? C10 C11 C12 117.3(10) . . ? C10 C11 C29 124.9(10) . . ? C12 C11 C29 117.8(9) . . ? N1 C12 C7 112.6(9) . . ? N1 C12 C11 126.0(10) . . ? C11 C12 C7 121.2(9) . . ? C14 C13 C4 112.0(14) . . ? C14 C13 C16 107.5(17) . . ? C15 C13 C4 108.5(14) . . ? C15 C13 C16A 107.5(17) . . ? C15 C13 C14A 101.7(17) . . ? C16 C13 C4 109.0(14) . . ? C15A C13 C4 107.6(14) . . ? C15A C13 C14 107.9(17) . . ? C15A C13 C16 112.9(18) . . ? C16A C13 C4 110.6(14) . . ? C14A C13 C4 113.4(14) . . ? C14A C13 C16A 114.5(17) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C13 C16 H16A 109.5 . . ? C13 C16 H16B 109.5 . . ? C13 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C9 C17 C20 110.3(10) . . ? C18 C17 C9 113.1(10) . . ? C18 C17 C19 108.3(12) . . ? C18 C17 C20 105.1(11) . . ? C19 C17 C9 111.2(10) . . ? C19 C17 C20 108.6(11) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 Er1 75.4(6) . . ? C22 C21 C24 111.1(10) . 2_767 ? C22 C21 C28 130.8(9) . 2_767 ? C24 C21 Er1 72.3(6) 2_767 . ? C28 C21 Er1 120.3(7) 2_767 . ? C28 C21 C24 118.1(9) 2_767 2_767 ? C2 C22 Er1 108.0(6) . . ? C21 C22 Er1 74.3(6) . . ? C21 C22 C2 127.7(10) . . ? C21 C22 C23 105.2(9) . . ? C23 C22 Er1 73.3(6) . . ? C23 C22 C2 125.9(9) . . ? Er1 C23 Er1 148.1(4) 2_767 . ? C22 C23 Er1 75.6(6) . . ? C22 C23 Er1 116.1(7) . 2_767 ? C23 C23 Er1 69.7(8) 2_767 . ? C23 C23 Er1 78.4(8) 2_767 2_767 ? C23 C23 C22 108.7(12) 2_767 . ? C24 C23 Er1 112.2(8) . . ? C24 C23 Er1 77.5(6) . 2_767 ? C24 C23 C22 142.2(10) . . ? C24 C23 C23 108.5(12) . 2_767 ? C21 C24 Er1 76.2(6) 2_767 2_767 ? C23 C24 Er1 71.3(6) . 2_767 ? C23 C24 C21 106.1(9) . 2_767 ? C23 C24 C25 134.5(10) . . ? C25 C24 Er1 116.4(7) . 2_767 ? C25 C24 C21 119.4(10) . 2_767 ? C24 C25 H25 118.8 . . ? C26 C25 C24 122.4(11) . . ? C26 C25 H25 118.8 . . ? C25 C26 H26 120.8 . . ? C25 C26 C27 118.5(11) . . ? C27 C26 H26 120.8 . . ? C26 C27 H27 118.4 . . ? C28 C27 C26 123.1(12) . . ? C28 C27 H27 118.4 . . ? C21 C28 H28 120.7 2_767 . ? C27 C28 C21 118.5(10) . 2_767 ? C27 C28 H28 120.7 . . ? C30 C29 C11 169.0(12) . . ? C29 C30 Er1 91.1(8) . . ? C29 C30 C31 175.7(13) . . ? C31 C30 Er1 84.6(7) . . ? C32 C31 C30 123.4(11) . . ? C32 C31 C36 121.1(11) . . ? C36 C31 C30 115.5(11) . . ? C31 C32 H32 118.9 . . ? C31 C32 C33 122.1(11) . . ? C33 C32 H32 118.9 . . ? C32 C33 H33 120.2 . . ? C32 C33 C34 119.6(11) . . ? C34 C33 H33 120.2 . . ? C33 C34 H34 119.8 . . ? C33 C34 C35 120.5(11) . . ? C35 C34 H34 119.8 . . ? C34 C35 H35 119.7 . . ? C34 C35 C36 120.6(11) . . ? C36 C35 H35 119.7 . . ? C31 C36 Er1 108.1(7) . . ? C31 C36 C35 116.1(10) . . ? C35 C36 Er1 135.9(8) . . ? O1 C37 H37A 109.4 . . ? O1 C37 H37B 109.4 . . ? O1 C37 C38 111.1(11) . . ? H37A C37 H37B 108.0 . . ? C38 C37 H37A 109.4 . . ? C38 C37 H37B 109.4 . . ? C37 C38 H38A 110.3 . . ? C37 C38 H38B 110.3 . . ? C37 C38 C39 107.3(11) . . ? H38A C38 H38B 108.5 . . ? C39 C38 H38A 110.3 . . ? C39 C38 H38B 110.3 . . ? C38 C39 H39A 111.3 . . ? C38 C39 H39B 111.3 . . ? C38 C39 C40 102.5(10) . . ? H39A C39 H39B 109.2 . . ? C40 C39 H39A 111.3 . . ? C40 C39 H39B 111.3 . . ? O1 C40 C39 108.3(9) . . ? O1 C40 H40A 110.0 . . ? O1 C40 H40B 110.0 . . ? C39 C40 H40A 110.0 . . ? C39 C40 H40B 110.0 . . ? H40A C40 H40B 108.4 . . ? O2 C41 H41A 110.3 . . ? O2 C41 H41B 110.3 . . ? O2 C41 C42 107.2(10) . . ? H41A C41 H41B 108.5 . . ? C42 C41 H41A 110.3 . . ? C42 C41 H41B 110.3 . . ? C41 C42 H42A 110.7 . . ? C41 C42 H42B 110.7 . . ? C41 C42 C43 105.3(11) . . ? H42A C42 H42B 108.8 . . ? C43 C42 H42A 110.7 . . ? C43 C42 H42B 110.7 . . ? C42 C43 H43A 110.6 . . ? C42 C43 H43B 110.6 . . ? H43A C43 H43B 108.8 . . ? C44 C43 C42 105.6(10) . . ? C44 C43 H43A 110.6 . . ? C44 C43 H43B 110.6 . . ? O2 C44 C43 106.5(10) . . ? O2 C44 H44A 110.4 . . ? O2 C44 H44B 110.4 . . ? C43 C44 H44A 110.4 . . ? C43 C44 H44B 110.4 . . ? H44A C44 H44B 108.6 . . ? C46 C45 C51 118.7(17) . . ? C50 C45 C46 118.7(17) . . ? C50 C45 C51 122.6(16) . . ? C45 C46 H46 118.5 . . ? C47 C46 C45 122.9(19) . . ? C47 C46 H46 118.5 . . ? C46 C47 H47 121.6 . . ? C46 C47 C48 116.8(19) . . ? C48 C47 H47 121.6 . . ? C47 C48 H48 119.8 . . ? C49 C48 C47 120(2) . . ? C49 C48 H48 119.8 . . ? C48 C49 H49 119.6 . . ? C50 C49 C48 120.8(18) . . ? C50 C49 H49 119.6 . . ? C45 C50 H50 119.9 . . ? C49 C50 C45 120.2(16) . . ? C49 C50 H50 119.9 . . ? C45 C51 H51A 109.5 . . ? C45 C51 H51B 109.5 . . ? C45 C51 H51C 109.5 . . ? H51A C51 H51B 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C13 C15A H15D 109.5 . . ? C13 C15A H15E 109.5 . . ? C13 C15A H15F 109.5 . . ? H15D C15A H15E 109.5 . . ? H15D C15A H15F 109.5 . . ? H15E C15A H15F 109.5 . . ? C13 C16A H16D 109.5 . . ? C13 C16A H16E 109.5 . . ? C13 C16A H16F 109.5 . . ? H16D C16A H16E 109.5 . . ? H16D C16A H16F 109.5 . . ? H16E C16A H16F 109.5 . . ? C13 C14A H14D 109.5 . . ? C13 C14A H14E 109.5 . . ? C13 C14A H14F 109.5 . . ? H14D C14A H14E 109.5 . . ? H14D C14A H14F 109.5 . . ? H14E C14A H14F 109.5 . . ? 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 O1 2.338(7) . ? Er1 N1 2.292(8) . ? Er1 O2 2.349(7) . ? Er1 C21 2.708(11) . ? Er1 C22 2.722(10) . ? Er1 C23 2.577(11) 2_767 ? Er1 C23 2.692(11) . ? Er1 C24 2.656(11) 2_767 ? Er1 C30 2.985(11) . ? Er1 C36 2.436(11) . ? O1 C37 1.434(13) . ? O1 C40 1.457(12) . ? N1 C1 1.396(12) . ? N1 C12 1.360(12) . ? C1 C2 1.374(14) . ? C1 C6 1.411(14) . ? O2 C41 1.428(13) . ? O2 C44 1.451(13) . ? C2 C3 1.362(14) . ? C2 C22 1.521(13) . ? C3 H3 0.9500 . ? C3 C4 1.396(14) . ? C4 C5 1.352(14) . ? C4 C13 1.584(16) . ? C5 H5 0.9500 . ? C5 C6 1.396(14) . ? C6 C7 1.450(14) . ? C7 C8 1.376(14) . ? C7 C12 1.435(13) . ? C8 H8 0.9500 . ? C8 C9 1.371(15) . ? C9 C10 1.405(14) . ? C9 C17 1.519(15) . ? C10 H10 0.9500 . ? C10 C11 1.382(14) . ? C11 C12 1.384(14) . ? C11 C29 1.443(15) . ? C13 C14 1.51(2) . ? C13 C15 1.51(2) . ? C13 C16 1.509(19) . ? C13 C15A 1.50(2) . ? C13 C16A 1.513(19) . ? C13 C14A 1.51(2) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C18 1.501(18) . ? C17 C19 1.503(16) . ? C17 C20 1.533(17) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.415(14) . ? C21 C24 1.460(13) 2_767 ? C21 C28 1.443(14) 2_767 ? C22 C23 1.451(14) . ? C23 C23 1.45(2) 2_767 ? C23 C24 1.410(14) . ? C24 C25 1.416(14) . ? C25 H25 0.9500 . ? C25 C26 1.348(15) . ? C26 H26 0.9500 . ? C26 C27 1.435(15) . ? C27 H27 0.9500 . ? C27 C28 1.384(15) . ? C28 H28 0.9500 . ? C29 C30 1.200(15) . ? C30 C31 1.432(15) . ? C31 C32 1.371(15) . ? C31 C36 1.432(15) . ? C32 H32 0.9500 . ? C32 C33 1.369(15) . ? C33 H33 0.9500 . ? C33 C34 1.383(15) . ? C34 H34 0.9500 . ? C34 C35 1.409(15) . ? C35 H35 0.9500 . ? C35 C36 1.436(14) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C37 C38 1.438(17) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C38 C39 1.498(18) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C39 C40 1.506(15) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C41 C42 1.489(16) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C42 C43 1.514(17) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C43 C44 1.490(16) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 C46 1.37(2) . ? C45 C50 1.359(18) . ? C45 C51 1.51(2) . ? C46 H46 0.9500 . ? C46 C47 1.36(2) . ? C47 H47 0.9500 . ? C47 C48 1.39(2) . ? C48 H48 0.9500 . ? C48 C49 1.37(2) . ? C49 H49 0.9500 . ? C49 C50 1.349(19) . ? C50 H50 0.9500 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C15A H15D 0.9800 . ? C15A H15E 0.9800 . ? C15A H15F 0.9800 . ? C16A H16D 0.9800 . ? C16A H16E 0.9800 . ? C16A H16F 0.9800 . ? C14A H14D 0.9800 . ? C14A H14E 0.9800 . ? C14A H14F 0.9800 . ? 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 C37 C38 175.5(9) . . . . ? Er1 O1 C40 C39 173.4(7) . . . . ? Er1 N1 C1 C2 -4.3(14) . . . . ? Er1 N1 C1 C6 179.3(6) . . . . ? Er1 N1 C12 C7 -179.0(7) . . . . ? Er1 N1 C12 C11 6.2(17) . . . . ? Er1 O2 C41 C42 -163.3(8) . . . . ? Er1 O2 C44 C43 164.0(7) . . . . ? Er1 C21 C22 C2 100.9(10) . . . . ? Er1 C21 C22 C23 -67.3(7) . . . . ? Er1 C22 C23 Er1 -148.3(6) . . . 2_767 ? Er1 C22 C23 C23 -62.3(10) . . . 2_767 ? Er1 C22 C23 C24 107.9(16) . . . . ? Er1 C23 C24 Er1 -148.1(5) . . . 2_767 ? Er1 C23 C24 C21 -79.2(9) . . . 2_767 ? Er1 C23 C24 C21 68.9(8) 2_767 . . 2_767 ? Er1 C23 C24 C25 102.9(13) . . . . ? Er1 C23 C24 C25 -109.0(14) 2_767 . . . ? Er1 C24 C25 C26 91.0(12) 2_767 . . . ? Er1 C30 C31 C32 178.8(11) . . . . ? Er1 C30 C31 C36 -1.3(9) . . . . ? O1 C37 C38 C39 0.3(18) . . . . ? N1 C1 C2 C3 -176.9(10) . . . . ? N1 C1 C2 C22 6.6(16) . . . . ? N1 C1 C6 C5 177.3(9) . . . . ? N1 C1 C6 C7 0.2(12) . . . . ? C1 N1 C12 C7 1.0(12) . . . . ? C1 N1 C12 C11 -173.7(11) . . . . ? C1 C2 C3 C4 2.0(18) . . . . ? C1 C2 C22 Er1 -4.9(11) . . . . ? C1 C2 C22 C21 -88.7(13) . . . . ? C1 C2 C22 C23 77.2(13) . . . . ? C1 C6 C7 C8 177.7(12) . . . . ? C1 C6 C7 C12 0.4(11) . . . . ? O2 C41 C42 C43 -18.1(14) . . . . ? C2 C1 C6 C5 0.6(16) . . . . ? C2 C1 C6 C7 -176.5(9) . . . . ? C2 C3 C4 C5 -3.1(18) . . . . ? C2 C3 C4 C13 178.4(10) . . . . ? C2 C22 C23 Er1 -100.4(10) . . . . ? C2 C22 C23 Er1 111.3(10) . . . 2_767 ? C2 C22 C23 C23 -162.7(11) . . . 2_767 ? C2 C22 C23 C24 7(2) . . . . ? C3 C2 C22 Er1 179.0(10) . . . . ? C3 C2 C22 C21 95.1(15) . . . . ? C3 C2 C22 C23 -99.0(14) . . . . ? C3 C4 C5 C6 2.8(17) . . . . ? C3 C4 C13 C14 -22.0(19) . . . . ? C3 C4 C13 C15 131.5(16) . . . . ? C3 C4 C13 C16 -140.8(16) . . . . ? C3 C4 C13 C15A 96.5(17) . . . . ? C3 C4 C13 C16A -110.8(16) . . . . ? C3 C4 C13 C14A 19(2) . . . . ? C4 C5 C6 C1 -1.6(16) . . . . ? C4 C5 C6 C7 174.5(11) . . . . ? C5 C4 C13 C14 159.5(15) . . . . ? C5 C4 C13 C15 -47.0(18) . . . . ? C5 C4 C13 C16 40.7(18) . . . . ? C5 C4 C13 C15A -82.0(17) . . . . ? C5 C4 C13 C16A 70.7(17) . . . . ? C5 C4 C13 C14A -159.1(15) . . . . ? C5 C6 C7 C8 1(2) . . . . ? C5 C6 C7 C12 -176.1(12) . . . . ? C6 C1 C2 C3 -0.8(16) . . . . ? C6 C1 C2 C22 -177.3(9) . . . . ? C6 C7 C8 C9 -173.9(12) . . . . ? C6 C7 C12 N1 -0.9(12) . . . . ? C6 C7 C12 C11 174.1(10) . . . . ? C7 C8 C9 C10 -1.1(17) . . . . ? C7 C8 C9 C17 177.5(11) . . . . ? C8 C7 C12 N1 -178.8(9) . . . . ? C8 C7 C12 C11 -3.8(16) . . . . ? C8 C9 C10 C11 -0.4(17) . . . . ? C8 C9 C17 C18 8.4(18) . . . . ? C8 C9 C17 C19 -113.7(13) . . . . ? C8 C9 C17 C20 125.7(13) . . . . ? C9 C10 C11 C12 -0.3(17) . . . . ? C9 C10 C11 C29 -178.6(11) . . . . ? C10 C9 C17 C18 -173.0(12) . . . . ? C10 C9 C17 C19 64.9(15) . . . . ? C10 C9 C17 C20 -55.7(14) . . . . ? C10 C11 C12 N1 176.7(10) . . . . ? C10 C11 C12 C7 2.4(16) . . . . ? C10 C11 C29 C30 -166(6) . . . . ? C11 C29 C30 Er1 -15(7) . . . . ? C12 N1 C1 C2 175.6(10) . . . . ? C12 N1 C1 C6 -0.7(12) . . . . ? C12 C7 C8 C9 3.2(17) . . . . ? C12 C11 C29 C30 16(7) . . . . ? C13 C4 C5 C6 -178.7(10) . . . . ? C17 C9 C10 C11 -179.1(11) . . . . ? C21 C22 C23 Er1 -80.2(9) . . . 2_767 ? C21 C22 C23 Er1 68.1(7) . . . . ? C21 C22 C23 C23 5.8(14) . . . 2_767 ? C21 C22 C23 C24 176.0(15) . . . . ? C21 C24 C25 C26 2.5(17) 2_767 . . . ? C22 C2 C3 C4 178.0(10) . . . . ? C22 C23 C24 Er1 116.8(16) . . . 2_767 ? C22 C23 C24 C21 -174.3(14) . . . 2_767 ? C22 C23 C24 C25 8(3) . . . . ? C23 C23 C24 Er1 -73.1(10) 2_767 . . 2_767 ? C23 C23 C24 C21 -4.2(15) 2_767 . . 2_767 ? C23 C23 C24 C25 177.9(12) 2_767 . . . ? C23 C24 C25 C26 -179.8(12) . . . . ? C24 C21 C22 Er1 64.0(8) 2_767 . . . ? C24 C21 C22 C2 164.9(10) 2_767 . . . ? C24 C21 C22 C23 -3.3(12) 2_767 . . . ? C24 C25 C26 C27 -1.9(18) . . . . ? C25 C26 C27 C28 1.7(19) . . . . ? C26 C27 C28 C21 -1.9(18) . . . 2_767 ? C28 C21 C22 Er1 -117.6(12) 2_767 . . . ? C28 C21 C22 C2 -16.7(19) 2_767 . . . ? C28 C21 C22 C23 175.0(11) 2_767 . . . ? C29 C11 C12 N1 -4.8(18) . . . . ? C29 C11 C12 C7 -179.2(10) . . . . ? C30 C31 C32 C33 179.5(11) . . . . ? C30 C31 C36 Er1 1.7(12) . . . . ? C30 C31 C36 C35 -179.1(10) . . . . ? C31 C32 C33 C34 -1.4(19) . . . . ? C32 C31 C36 Er1 -178.4(9) . . . . ? C32 C31 C36 C35 0.8(17) . . . . ? C32 C33 C34 C35 2.7(18) . . . . ? C33 C34 C35 C36 -2.2(18) . . . . ? C34 C35 C36 Er1 179.4(8) . . . . ? C34 C35 C36 C31 0.4(16) . . . . ? C36 C31 C32 C33 -0.3(19) . . . . ? C37 O1 C40 C39 -24.9(13) . . . . ? C37 C38 C39 C40 -15.0(16) . . . . ? C38 C39 C40 O1 24.7(14) . . . . ? C40 O1 C37 C38 15.1(16) . . . . ? C41 O2 C44 C43 -29.3(12) . . . . ? C41 C42 C43 C44 0.2(14) . . . . ? C42 C43 C44 O2 17.4(13) . . . . ? C44 O2 C41 C42 29.6(13) . . . . ? C45 C46 C47 C48 -1(3) . . . . ? C46 C45 C50 C49 -1(2) . . . . ? C46 C47 C48 C49 4(3) . . . . ? C47 C48 C49 C50 -5(3) . . . . ? C48 C49 C50 C45 4(2) . . . . ? C50 C45 C46 C47 0(3) . . . . ? C51 C45 C46 C47 179.9(18) . . . . ? C51 C45 C50 C49 178.6(14) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.999 0.000 0.500 406.7 145.3 ?