#------------------------------------------------------------------------------ #$Date: 2024-10-06 11:00:42 +0300 (Sun, 06 Oct 2024) $ #$Revision: 295251 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/71/66/7716654.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_7716654 loop_ _publ_author_name 'da Silveira, Cleverton O. C.' 'Oliveira, Willian X. C.' 'da Silva Júnior, Eufrânio N' 'Alvarenga, Meiry E.' 'Martins, Felipe T.' 'Gatto, Claudia C.' 'Pinheiro, Carlos B.' 'Pedroso, Emerson F.' 'Silva, Júlia P O' 'Marques, Lippy F.' 'Santos, Moliria V.' 'Torres, Francisco R.' 'Euclides, Rividy' 'Freire, Ricardo O.' 'Nunes, Wallace C.' 'de Almeida, Adriele A.' 'Knobel, Marcelo' 'Pereira, Cynthia L. M.' _publ_section_title ; Photoluminescence and magnetic properties of isostructural europium(III), gadolinium(III) and terbium(III) oxamate-based coordination polymers. ; _journal_issue 36 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 14995 _journal_page_last 15009 _journal_paper_doi 10.1039/d4dt01290a _journal_volume 53 _journal_year 2024 _chemical_formula_moiety 'C28 H30 N3 O11 S2 Tb, H2 O' _chemical_formula_sum 'C28 H32 N3 O12 S2 Tb' _chemical_formula_weight 825.60 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _audit_creation_date 2024-03-19 _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _audit_update_record ; 2024-03-20 deposited with the CCDC. 2024-07-17 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 107.014(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.6620(9) _cell_length_b 9.4363(5) _cell_length_c 21.8972(13) _cell_measurement_reflns_used 3745 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 21.52 _cell_measurement_theta_min 2.55 _cell_volume 3292.2(3) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _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 296.15 _diffrn_detector 'CCD area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'Bruker SMART CCD 1K area detector' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker SMART CCD 1K area detector' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1263 _diffrn_reflns_av_unetI/netI 0.0798 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 74553 _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 25.039 _diffrn_reflns_theta_min 1.819 _diffrn_source 'sealed X-ray tube' _diffrn_source_current 0.6 _diffrn_source_power 0.03 _diffrn_source_target Mo _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.339 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.8275 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1265 before and 0.0828 after correction. The Ratio of minimum to maximum transmission is 0.8275. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.666 _exptl_crystal_description block _exptl_crystal_F_000 1656 _exptl_crystal_preparation 'Magnetic properties' _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.12 _refine_diff_density_max 1.472 _refine_diff_density_min -0.977 _refine_diff_density_rms 0.129 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.087 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 414 _refine_ls_number_reflns 5814 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.087 _refine_ls_R_factor_all 0.0720 _refine_ls_R_factor_gt 0.0408 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+1.1074P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0856 _refine_ls_wR_factor_ref 0.0921 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4127 _reflns_number_total 5814 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL mo_CintiaTbanisidina_0m_a.res in P2(1)/n mo_cintiatbanisidina_0m_a.res created by SHELXL-2018/3 at 15:01:44 on 19-Mar-2024 CELL 0.71073 16.662 9.4363 21.8972 90 107.014 90 ZERR 4 0.0009 0.0005 0.0013 0 0.002 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N O S Tb UNIT 112 128 12 48 8 4 EQIV $1 0.5-X,-0.5+Y,0.5-Z EQIV $2 1-X,1-Y,1-Z EQIV $3 1.5-X,0.5+Y,0.5-Z L.S. 15 PLAN 5 TEMP 23 HTAB N3 O1 HTAB C8 O3_$2 HTAB C28 O9_$1 HTAB N1 O3_$2 HTAB N2 O6 HTAB N2 O12_$3 HTAB N1 O3 CONF ABIN MORE -1 BOND BOND $H LIST 6 fmap 2 acta 50.0 MERG 2 REM REM REM WGHT 0.033900 1.107400 FVAR 0.24346 TB01 6 0.396879 0.220507 0.260008 11.00000 0.02326 0.01855 = 0.01886 -0.00102 0.00375 -0.00027 S2 5 0.414826 -0.156715 0.288667 11.00000 0.05020 0.02504 = 0.04016 -0.00219 -0.00136 0.00269 S1 5 0.299578 0.022350 0.116662 11.00000 0.06721 0.04024 = 0.03340 -0.00778 0.00009 -0.00787 O9 4 0.172023 -0.053183 0.224014 11.00000 0.03326 0.01997 = 0.01698 -0.00116 0.00057 -0.00800 O1 4 0.399294 0.240566 0.372085 11.00000 0.02584 0.02005 = 0.01673 0.00029 0.00198 -0.00500 O2 4 0.509315 0.375181 0.327816 11.00000 0.03259 0.03500 = 0.01723 -0.00793 0.00954 -0.01005 O8 4 0.205545 -0.175852 0.337132 11.00000 0.02665 0.01654 = 0.01681 0.00197 0.00052 -0.00229 O7 4 0.261998 0.122210 0.263704 11.00000 0.02394 0.02049 = 0.02394 0.00499 0.00208 -0.00514 O4 4 0.535020 0.146160 0.258500 11.00000 0.02921 0.02808 = 0.04310 0.00069 0.01565 0.00363 N3 3 0.286353 0.010496 0.383891 11.00000 0.02348 0.01991 = 0.01251 0.00259 0.00045 -0.00386 AFIX 43 H3 2 0.307405 0.089468 0.376343 11.00000 -1.20000 AFIX 0 O10 4 0.371278 0.050718 0.176103 11.00000 0.03980 0.02772 = 0.02476 -0.01508 -0.00497 0.00255 O11 4 0.428304 -0.008187 0.313263 11.00000 0.03360 0.01940 = 0.03114 0.00115 0.00573 0.00548 O5 4 0.462715 0.370720 0.191666 11.00000 0.02532 0.03818 = 0.02833 0.00356 0.00752 -0.00212 N1 3 0.568863 0.477311 0.423589 11.00000 0.02838 0.03006 = 0.02059 -0.00486 0.01285 -0.00839 O3 4 0.441334 0.365083 0.462767 11.00000 0.06236 0.06167 = 0.03410 -0.02867 0.03229 -0.03528 O6 4 0.659132 0.215438 0.248857 11.00000 0.02616 0.05912 = 0.07715 0.01858 0.02570 0.01537 N2 3 0.587161 0.442688 0.180837 11.00000 0.02723 0.03900 = 0.04658 0.00616 0.01566 -0.00085 AFIX 43 H2 2 0.640325 0.427348 0.194214 11.00000 -1.20000 AFIX 0 C18 1 0.239158 -0.059340 0.334175 11.00000 0.01663 0.01586 = 0.01244 -0.00068 0.00132 0.00391 C17 1 0.224011 0.011331 0.267582 11.00000 0.01971 0.01622 = 0.01639 -0.00125 0.00543 0.00455 C3 1 0.636906 0.547277 0.410357 11.00000 0.02422 0.02225 = 0.01820 0.00306 0.00222 -0.00105 C19 1 0.305849 -0.032639 0.449168 11.00000 0.03498 0.01175 = 0.02051 -0.00438 0.00683 -0.00087 C1 1 0.444264 0.329079 0.409558 11.00000 0.02632 0.02365 = 0.02302 -0.00143 0.00897 -0.00141 C2 1 0.511354 0.397593 0.383739 11.00000 0.02337 0.01206 = 0.02685 -0.00320 0.00644 0.00207 AFIX 6 O12 4 0.729985 -0.042005 0.291277 11.00000 0.06142 0.09074 = 0.09964 0.04770 0.04619 0.04415 H12A 2 0.703783 0.031809 0.273945 11.00000 -1.50000 H12B 2 0.730431 -0.036597 0.330123 11.00000 -1.50000 AFIX 0 C24 1 0.384023 -0.006269 0.489671 11.00000 0.03292 0.03431 = 0.02686 -0.00223 0.00655 0.00096 AFIX 43 H24 2 0.424070 0.037830 0.474224 11.00000 -1.20000 AFIX 0 C8 1 0.665354 0.674124 0.441489 11.00000 0.03380 0.02430 = 0.03045 -0.00293 0.00924 -0.00403 AFIX 43 H8 2 0.638812 0.712263 0.469648 11.00000 -1.20000 AFIX 0 C9 1 0.583678 0.227012 0.240587 11.00000 0.02352 0.03757 = 0.03363 -0.00437 0.00985 0.00810 C7 1 0.732749 0.743549 0.430767 11.00000 0.03518 0.02884 = 0.04961 0.00402 0.00897 -0.01215 AFIX 43 H7 2 0.752254 0.827202 0.452512 11.00000 -1.20000 AFIX 0 C4 1 0.677303 0.491538 0.368279 11.00000 0.03556 0.04140 = 0.03543 -0.01694 0.01069 -0.00277 AFIX 43 H4 2 0.660309 0.405484 0.347890 11.00000 -1.20000 AFIX 0 C10 1 0.538318 0.355927 0.201792 11.00000 0.02501 0.03361 = 0.02043 -0.00665 0.01037 -0.00615 C20 1 0.245303 -0.098208 0.471702 11.00000 0.04189 0.04559 = 0.03265 0.00034 0.01318 -0.01034 AFIX 43 H20 2 0.191837 -0.116858 0.444772 11.00000 -1.20000 AFIX 0 C6 1 0.771211 0.690255 0.388325 11.00000 0.03146 0.04213 = 0.05095 0.00767 0.01227 -0.01316 AFIX 43 H6 2 0.816122 0.737845 0.380567 11.00000 -1.20000 AFIX 0 C23 1 0.404098 -0.044170 0.552929 11.00000 0.05859 0.04375 = 0.02356 0.00150 0.00303 0.00994 AFIX 43 H23 2 0.457410 -0.025053 0.580005 11.00000 -1.20000 AFIX 66 C11 1 0.560046 0.557715 0.138677 11.00000 0.04541 0.04260 = 0.04976 0.00438 0.03551 -0.00022 C16 1 0.488355 0.545400 0.086933 11.00000 0.07141 0.08096 = 0.07709 0.03470 0.02424 -0.00076 AFIX 43 H16 2 0.455876 0.463643 0.081706 11.00000 -1.20000 AFIX 65 C15 1 0.465208 0.655280 0.043003 11.00000 0.08856 0.12719 = 0.09330 0.06558 0.04185 0.02085 AFIX 43 H15 2 0.417242 0.647040 0.008383 11.00000 -1.20000 AFIX 65 C14 1 0.513751 0.777476 0.050815 11.00000 0.11664 0.08547 = 0.16445 0.05815 0.10368 0.03142 AFIX 43 H14 2 0.498263 0.850993 0.021422 11.00000 -1.20000 AFIX 65 C13 1 0.585442 0.789793 0.102558 11.00000 0.10997 0.05258 = 0.20356 0.03483 0.08351 -0.00520 AFIX 43 H13 2 0.617921 0.871551 0.107784 11.00000 -1.20000 AFIX 65 C12 1 0.608591 0.679914 0.146489 11.00000 0.07198 0.04938 = 0.11645 0.00671 0.05169 -0.00973 AFIX 43 H12 2 0.656557 0.688154 0.181108 11.00000 -1.20000 AFIX 0 C5 1 0.742477 0.565731 0.357482 11.00000 0.03675 0.08199 = 0.03441 -0.00542 0.01920 -0.00917 AFIX 43 H5 2 0.768110 0.530368 0.328207 11.00000 -1.20000 AFIX 0 C28 1 0.423378 -0.264982 0.356353 11.00000 0.04562 0.02218 = 0.06499 0.01423 0.00807 0.00596 AFIX 137 H28A 2 0.477014 -0.249900 0.387183 11.00000 -1.50000 H28B 2 0.418135 -0.362726 0.343642 11.00000 -1.50000 H28C 2 0.379620 -0.241000 0.374922 11.00000 -1.50000 AFIX 0 C21 1 0.267600 -0.134607 0.535639 11.00000 0.08541 0.04696 = 0.03689 0.00942 0.03239 -0.01069 AFIX 43 H21 2 0.227931 -0.177605 0.551853 11.00000 -1.20000 AFIX 0 C22 1 0.346678 -0.109173 0.576023 11.00000 0.08003 0.03807 = 0.01349 0.00737 0.00491 0.01690 AFIX 43 H22 2 0.360480 -0.136336 0.618668 11.00000 -1.20000 AFIX 0 C26 1 0.291215 -0.166131 0.115075 11.00000 0.08649 0.04194 = 0.03436 -0.01305 0.00610 -0.02906 AFIX 137 H26A 2 0.344213 -0.206929 0.115654 11.00000 -1.50000 H26B 2 0.249077 -0.195033 0.076938 11.00000 -1.50000 H26C 2 0.275854 -0.197880 0.151779 11.00000 -1.50000 AFIX 0 C25 1 0.341782 0.045143 0.053385 11.00000 0.12437 0.06215 = 0.06335 -0.00357 0.03231 -0.01858 AFIX 137 H25A 2 0.361541 0.140721 0.053439 11.00000 -1.50000 H25B 2 0.299367 0.026673 0.013838 11.00000 -1.50000 H25C 2 0.387712 -0.019398 0.057987 11.00000 -1.50000 AFIX 0 C27 1 0.506160 -0.206847 0.271462 11.00000 0.11717 0.07286 = 0.10662 0.01503 0.07519 0.04444 AFIX 137 H27A 2 0.514703 -0.146672 0.238565 11.00000 -1.50000 H27B 2 0.501242 -0.303465 0.257113 11.00000 -1.50000 H27C 2 0.553015 -0.198110 0.309200 11.00000 -1.50000 AFIX 0 H1 2 0.559396 0.495545 0.453536 11.00000 0.00709 HKLF 4 REM mo_CintiaTbanisidina_0m_a.res in P2(1)/n REM wR2 = 0.0921, GooF = S = 1.087, Restrained GooF = 1.087 for all data REM R1 = 0.0408 for 4127 Fo > 4sig(Fo) and 0.0720 for all 5814 data REM 414 parameters refined using 0 restraints END WGHT 0.0326 1.6375 REM Highest difference peak 1.472, deepest hole -0.977, 1-sigma level 0.129 Q1 1 0.3438 -0.0359 0.1084 11.00000 0.05 1.47 Q2 1 0.2195 0.0428 0.0906 11.00000 0.05 0.87 Q3 1 0.4766 -0.1260 0.3208 11.00000 0.05 0.85 Q4 1 0.3977 0.3341 0.2607 11.00000 0.05 0.69 Q5 1 0.2959 0.0294 0.1304 11.00000 0.05 0.59 REM The information below was added by Olex2. REM REM R1 = 0.0408 for 4127 Fo > 4sig(Fo) and 0.0720 for all 77183 data REM 414 parameters refined using n/a restraints REM Highest difference peak 1.47, deepest hole -0.98 REM Mean Shift 0, Max Shift -0.002. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0720 REM R1_gt = 0.0408 REM wR_ref = 0.0921 REM GOOF = 1.087 REM Shift_max = -0.002 REM Shift_mean = 0 REM Reflections_all = 77183 REM Reflections_gt = 4127 REM Parameters = 414 REM Hole = -0.98 REM Peak = 1.47 REM Flack = n/a ; _cod_data_source_file d4dt01290a2.cif _cod_data_source_block mo_cintiatbanisidina_0m_a _cod_depositor_comments 'Adding full bibliography for 7716652--7716654.cif.' _cod_database_code 7716654 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H,H) groups 2.a Free rotating group: O12(H12A,H12B) 2.b Aromatic/amide H refined with riding coordinates: N3(H3), N2(H2), C24(H24), C8(H8), C7(H7), C4(H4), C20(H20), C6(H6), C23(H23), C16(H16), C15(H15), C14(H14), C13(H13), C12(H12), C5(H5), C21(H21), C22(H22) 2.c Fitted hexagon refined as free rotating group: C11(C16,C15,C14,C13,C12) 2.d Idealised Me refined as rotating group: C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C27(H27A,H27B, H27C) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_fab_file ; -19 0 1 -0.2287 1.1334 -19 0 3 -0.8922 -0.0502 -19 0 5 0.0312 -0.6520 -19 0 7 0.5859 0.0501 -19 0 9 0.0966 0.6784 -19 0 11 -0.7227 0.4910 -19 0 13 -0.9750 -0.5020 -19 1 1 -0.6241 -0.1552 -19 1 2 -0.5586 0.4297 -19 1 3 0.0212 -0.5433 -19 1 4 -0.2910 -0.4062 -19 1 5 0.4208 -0.0661 -19 1 6 0.4025 -0.1766 -19 1 7 0.1222 0.3295 -19 1 8 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-0.4447 5 8 11 -0.1313 0.3352 5 8 12 0.2971 -0.3163 5 8 13 -0.4594 0.0798 5 8 14 0.2637 0.1915 5 9 5 -0.1391 0.5219 5 9 6 -0.1593 0.1194 5 9 7 -0.4913 0.2219 5 9 8 -0.0936 -0.1261 5 9 9 -0.4633 -0.2005 5 9 10 0.1806 -0.0292 5 9 11 -0.1486 -0.4443 5 10 5 -0.2448 -0.0568 5 10 6 -0.4329 0.1084 5 10 7 -0.1077 -0.2047 6 0 6 0.2662 -0.4556 6 0 8 0.4667 0.2039 6 0 10 -0.0877 0.4664 6 0 12 -0.4217 0.0968 6 0 14 -0.3201 -0.2871 6 0 16 0.0473 -0.5038 6 0 18 0.5587 -0.2465 6 0 20 0.4853 0.4479 6 1 6 0.2032 0.0969 6 1 7 0.4625 -0.0790 6 1 8 -0.0693 0.1977 6 1 9 0.1732 0.4581 6 1 10 -0.1796 0.0194 6 1 11 -0.3963 0.3020 6 1 12 -0.1615 -0.1084 6 1 13 -0.4359 -0.2432 6 1 14 -0.0407 -0.3065 6 1 15 -0.0033 -0.5112 6 1 16 0.3835 -0.2462 6 1 17 0.4639 -0.2865 6 1 18 0.4379 0.3462 6 1 19 0.5037 0.2817 6 1 20 -0.2084 0.5313 6 1 21 -0.0317 0.5628 6 2 6 0.2114 -0.1692 6 2 7 0.0168 0.3927 6 2 8 0.2120 0.1803 6 2 9 -0.4057 0.1588 6 2 10 -0.1782 0.2672 6 2 11 -0.3646 -0.2752 6 2 12 -0.3597 -0.1706 6 2 13 -0.0249 -0.5317 6 2 14 0.1051 -0.4662 6 2 15 0.5495 -0.4278 6 2 16 0.5195 -0.0361 6 2 17 0.7903 0.3714 6 2 18 0.2061 0.4565 6 2 19 -0.0574 0.9641 6 2 20 -0.2765 0.3165 6 2 21 -0.8832 0.2480 6 3 6 0.1653 0.3073 6 3 7 -0.0103 -0.0568 6 3 8 -0.2814 0.2716 6 3 9 -0.0568 -0.0718 6 3 10 -0.3830 -0.1637 6 3 11 -0.0444 -0.2437 6 3 12 -0.0541 -0.4386 6 3 13 0.3571 -0.3435 6 3 14 0.3779 -0.3295 6 3 15 0.7019 0.2816 6 3 16 0.5740 0.1791 6 3 17 -0.0227 0.9363 6 3 18 0.1121 0.6893 6 3 19 -0.9240 0.2861 6 3 20 -0.6235 0.3881 6 4 6 -0.1259 -0.0861 6 4 7 -0.0421 0.1866 6 4 8 -0.0561 -0.1890 6 4 9 -0.1217 -0.0613 6 4 10 0.0581 -0.2179 6 4 11 0.1234 -0.1342 6 4 12 0.2567 -0.2558 6 4 13 0.2336 0.1537 6 4 14 0.6201 0.0798 6 4 15 -0.0878 0.3568 6 4 16 0.2786 0.8532 6 4 17 -0.4043 0.0667 6 4 18 -0.8373 0.6623 6 4 19 -0.2234 -0.3196 6 5 6 0.1288 0.1871 6 5 7 -0.0686 -0.1814 6 5 8 -0.0700 0.0581 6 5 9 0.1690 -0.0789 6 5 10 0.0645 -0.0863 6 5 11 0.0512 0.1262 6 5 12 0.2704 0.1288 6 5 13 -0.0758 -0.0220 6 5 14 -0.0250 0.5349 6 5 15 0.1260 -0.0396 6 5 16 -0.7095 0.2505 6 5 17 0.0302 0.2324 6 5 18 -0.5628 -0.6644 6 6 6 -0.3516 -0.0603 6 6 7 0.0119 0.2076 6 6 8 0.0383 -0.3084 6 6 9 -0.1752 0.1288 6 6 10 0.2661 0.0636 6 6 11 -0.1698 -0.1257 6 6 12 -0.1151 0.2851 6 6 13 0.1310 -0.1245 6 6 14 -0.3670 -0.1158 6 6 15 0.0587 0.2272 6 6 16 0.0181 -0.4329 6 6 17 -0.3659 0.0516 6 7 6 0.0852 -0.0989 6 7 7 -0.3980 -0.3811 6 7 8 0.1380 0.1608 6 7 9 0.1311 -0.4712 6 7 10 -0.2328 0.2197 6 7 11 0.3807 -0.0788 6 7 12 -0.3165 -0.2547 6 7 13 0.1326 0.2334 6 7 14 0.2094 -0.3750 6 7 15 -0.1614 0.0647 6 8 6 -0.3613 -0.1808 6 8 7 0.4217 -0.3044 6 8 8 -0.1350 -0.3859 6 8 9 0.4193 0.2720 6 8 10 0.1695 -0.4153 6 8 11 -0.1222 0.4001 6 8 12 0.4817 -0.1444 6 8 13 -0.3021 -0.0513 6 9 6 0.3451 -0.4615 6 9 7 0.0696 -0.0437 6 9 8 0.5902 -0.0229 6 9 9 -0.0495 0.0091 6 9 10 0.3678 0.4324 6 10 6 0.1570 0.0954 7 0 7 -0.5065 -0.0442 7 0 9 -0.0260 -0.5243 7 0 11 0.4899 -0.1695 7 0 13 0.3520 0.3378 7 0 15 -0.0547 0.4773 7 0 17 -0.4510 0.2802 7 0 19 -0.5271 -0.2593 7 1 7 0.0352 -0.2436 7 1 8 -0.3011 -0.3583 7 1 9 0.2445 -0.0188 7 1 10 0.3051 -0.4097 7 1 11 0.1251 0.1784 7 1 12 0.5092 0.1542 7 1 13 -0.0165 0.2296 7 1 14 0.0907 0.5238 7 1 15 -0.2576 0.2115 7 1 16 -0.3941 0.3538 7 1 17 -0.4173 -0.1694 7 1 18 -0.5198 -0.1355 7 1 19 -0.0003 -0.5046 7 1 20 -0.1507 -0.5088 7 2 7 -0.1942 -0.0407 7 2 8 0.3711 -0.2767 7 2 9 0.0311 -0.2254 7 2 10 0.4419 0.2407 7 2 11 0.3020 0.0125 7 2 12 0.0577 0.5283 7 2 13 0.0624 0.3881 7 2 14 -0.4330 0.4384 7 2 15 -0.4119 0.1960 7 2 16 -0.7431 -0.1405 7 2 17 -0.3287 -0.3212 7 2 18 -0.2443 -0.8309 7 2 19 0.1342 -0.3756 7 2 20 0.6712 -0.5465 7 3 7 0.1398 -0.3070 7 3 8 0.0895 0.1260 7 3 9 0.3809 0.0284 7 3 10 0.0063 0.2429 7 3 11 0.1631 0.3802 7 3 12 -0.2721 0.3056 7 3 13 -0.2495 0.3789 7 3 14 -0.6256 -0.0956 7 3 15 -0.5259 0.0103 7 3 16 -0.2331 -0.7882 7 3 17 -0.3233 -0.5232 7 3 18 0.7043 -0.5473 7 3 19 0.3582 -0.5660 7 4 7 0.1068 0.1238 7 4 8 0.0866 0.0410 7 4 9 0.0095 0.2312 7 4 10 -0.1105 0.1135 7 4 11 -0.1887 0.2780 7 4 12 -0.2156 -0.1242 7 4 13 -0.5357 0.0784 7 4 14 0.0428 -0.3203 7 4 15 -0.4891 -0.6211 7 4 16 0.3398 -0.1029 7 4 17 0.4685 -0.8576 7 4 18 0.2228 0.2409 7 5 7 0.1048 -0.0872 7 5 8 -0.1308 0.0739 7 5 9 -0.0296 0.1326 7 5 10 -0.0589 -0.1275 7 5 11 -0.2895 -0.0497 7 5 12 0.1298 0.0001 7 5 13 -0.1046 -0.4802 7 5 14 -0.0833 0.1570 7 5 15 0.5549 -0.3987 7 5 16 -0.2074 -0.1585 7 5 17 0.6796 0.4274 7 6 7 0.0718 0.2987 7 6 8 0.2424 -0.1498 7 6 9 -0.2751 0.0282 7 6 10 0.2138 0.1426 7 6 11 0.0261 -0.3063 7 6 12 -0.1044 0.2016 7 6 13 0.3889 0.0251 7 6 14 -0.1787 -0.1631 7 6 15 0.0652 0.4460 7 6 16 0.2658 -0.2110 7 7 7 -0.0607 -0.1457 7 7 8 0.0340 0.5928 7 7 9 0.2012 -0.1985 7 7 10 -0.4109 0.2289 7 7 11 0.3411 0.1898 7 7 12 -0.2430 -0.2028 7 7 13 -0.1185 0.4248 7 7 14 0.1108 -0.1360 7 8 7 0.3441 0.4474 7 8 8 -0.4671 -0.0600 7 8 9 -0.1169 0.5492 7 8 10 -0.0688 -0.3992 7 8 11 -0.4976 0.2549 7 8 12 0.2788 -0.0931 7 9 7 -0.5580 0.3031 7 9 8 -0.0026 0.0781 7 9 9 -0.5746 -0.2806 8 0 8 0.1841 0.4980 8 0 10 -0.5128 0.3115 8 0 12 -0.4774 -0.3924 8 0 14 0.1170 -0.5661 8 0 16 0.4768 -0.2167 8 0 18 0.4487 0.2157 8 1 8 -0.2942 0.0903 8 1 9 -0.1556 0.4595 8 1 10 -0.1781 -0.2613 8 1 11 -0.5554 -0.0263 8 1 12 0.1234 -0.2574 8 1 13 -0.1926 -0.5487 8 1 14 0.2517 -0.0903 8 1 15 0.3800 -0.4121 8 1 16 0.2855 0.1273 8 1 17 0.5117 0.0845 8 1 18 0.0666 0.3629 8 1 19 0.2123 0.4275 8 2 8 0.0452 0.1004 8 2 9 -0.5196 -0.1371 8 2 10 -0.1660 0.0665 8 2 11 -0.1187 -0.5641 8 2 12 -0.1459 -0.2379 8 2 13 0.4128 -0.4289 8 2 14 0.2449 -0.2680 8 2 15 0.6391 0.0718 8 2 16 0.3633 0.1494 8 2 17 0.3292 0.6298 8 2 18 0.0135 0.3560 8 2 19 -0.4061 0.6058 8 3 8 -0.2958 0.0903 8 3 9 -0.0066 -0.3039 8 3 10 -0.2405 -0.2763 8 3 11 0.2681 -0.2694 8 3 12 0.1341 -0.3866 8 3 13 0.5092 0.0293 8 3 14 0.4386 -0.1159 8 3 15 0.3223 0.5764 8 3 16 0.3849 0.3383 8 3 17 -0.4269 0.6094 8 3 18 -0.1075 0.5531 8 4 8 -0.0981 -0.2049 8 4 9 0.1329 -0.1105 8 4 10 0.1246 -0.3011 8 4 11 0.2160 0.1209 8 4 12 0.4352 -0.1568 8 4 13 -0.0210 0.3020 8 4 14 0.5306 0.3773 8 4 15 -0.3009 0.1177 8 4 16 -0.1186 0.8132 8 4 17 -0.2095 -0.2027 8 5 8 -0.0309 -0.1735 8 5 9 0.0808 0.1284 8 5 10 0.2965 -0.0377 8 5 11 -0.1519 0.0645 8 5 12 0.2022 0.4052 8 5 13 -0.0338 -0.2056 8 5 14 -0.3851 0.4664 8 5 15 0.2764 -0.0164 8 5 16 -0.6808 -0.1967 8 6 8 0.2576 -0.1271 8 6 9 -0.2751 -0.1238 8 6 10 0.0870 0.2999 8 6 11 0.0347 -0.2543 8 6 12 -0.3791 0.0994 8 6 13 0.2366 0.0425 8 6 14 -0.1877 -0.4267 8 6 15 -0.0961 0.2759 8 7 8 -0.1797 0.2101 8 7 9 0.3609 -0.3988 8 7 10 -0.3637 -0.1038 8 7 11 0.3432 0.1218 8 7 12 -0.0123 -0.4428 8 7 13 -0.0345 0.1865 8 8 8 -0.0531 -0.6449 8 8 9 0.2313 0.3172 8 8 10 0.4532 -0.4072 8 8 11 -0.1976 0.2127 9 0 9 0.4017 -0.4637 9 0 11 0.6581 0.3218 9 0 13 -0.0701 0.7537 9 0 15 -0.6364 0.2425 9 0 17 -0.4402 -0.3269 9 1 9 0.2982 0.2551 9 1 10 0.5175 -0.1364 9 1 11 -0.1514 0.3825 9 1 12 0.3394 0.5263 9 1 13 -0.3722 0.0344 9 1 14 -0.3607 0.5250 9 1 15 -0.2075 -0.2332 9 1 16 -0.5676 -0.0685 9 1 17 0.0221 -0.2693 9 1 18 -0.2097 -0.4187 9 2 9 0.0254 -0.0314 9 2 10 0.2583 0.5579 9 2 11 0.1188 0.0880 9 2 12 -0.4122 0.4980 9 2 13 -0.0864 0.2375 9 2 14 -0.6222 -0.0898 9 2 15 -0.3116 0.0000 9 2 16 -0.2751 -0.5337 9 2 17 -0.1233 -0.2772 9 2 18 0.2644 -0.5055 9 3 9 0.2570 0.1309 9 3 10 -0.2886 0.3109 9 3 11 -0.0178 0.3599 9 3 12 -0.4560 -0.0344 9 3 13 -0.3607 0.1759 9 3 14 -0.2915 -0.4286 9 3 15 -0.3629 -0.2179 9 3 16 0.2289 -0.5244 9 3 17 -0.0252 -0.4405 9 4 9 -0.0285 0.3246 9 4 10 -0.2518 -0.1149 9 4 11 -0.3613 0.2075 9 4 12 -0.0078 -0.3075 9 4 13 -0.4800 -0.2104 9 4 14 0.2805 -0.1447 9 4 15 -0.0911 -0.6345 9 4 16 0.2204 0.1823 9 5 9 -0.2849 0.1445 9 5 10 0.1217 -0.1309 9 5 11 -0.2862 -0.3210 9 5 12 0.1484 0.1580 9 5 13 0.2307 -0.4828 9 5 14 -0.2050 0.1817 9 5 15 0.6085 0.0150 9 6 9 -0.2095 -0.2429 9 6 10 0.0481 0.2584 9 6 11 0.3040 -0.2347 9 6 12 -0.2134 0.0763 9 6 13 0.3198 0.3342 9 6 14 -0.0622 -0.2295 9 7 9 0.3550 -0.0107 9 7 10 -0.4007 0.0028 9 7 11 0.1623 0.3915 9 7 12 -0.0581 -0.2019 9 8 9 -0.3113 0.5454 10 0 10 -0.7415 -0.0905 10 0 12 -0.1587 -0.8777 10 0 14 0.7656 -0.4572 10 0 16 0.6131 0.4372 10 1 10 0.0363 -0.4857 10 1 11 -0.4769 -0.3892 10 1 12 0.4949 -0.1304 10 1 13 0.2463 -0.6599 10 1 14 0.2837 0.3615 10 1 15 0.6751 -0.0183 10 1 16 -0.1446 0.3241 10 1 17 0.2540 0.4856 10 2 10 -0.0100 -0.0086 10 2 11 0.3069 -0.6163 10 2 12 -0.0061 -0.1359 10 2 13 0.6962 0.0446 10 2 14 0.2081 -0.0878 10 2 15 0.2506 0.5700 10 2 16 0.1789 0.1748 10 2 17 -0.2829 0.4181 10 3 10 -0.0977 -0.2738 10 3 11 0.4782 0.0076 10 3 12 0.2781 -0.2312 10 3 13 0.2526 0.3775 10 3 14 0.3418 0.1553 10 3 15 -0.1512 0.4106 10 3 16 0.0465 0.3467 10 4 10 0.2869 -0.2801 10 4 11 0.0639 0.3166 10 4 12 0.4300 0.1120 10 4 13 -0.2501 0.1925 10 4 14 0.1597 0.4561 10 4 15 -0.2534 -0.1404 10 5 10 0.3662 0.2129 10 5 11 -0.1937 -0.0535 10 5 12 -0.0887 0.4740 10 5 13 0.0523 -0.2450 10 5 14 -0.5054 0.1149 10 6 10 -0.1557 0.3323 10 6 11 0.1378 -0.1397 10 6 12 -0.4019 -0.1636 10 6 13 0.1421 0.1166 10 7 10 -0.2794 -0.2564 10 7 11 0.1454 0.1747 11 0 11 0.4600 0.7709 11 0 13 -0.6780 0.7701 11 0 15 -0.8950 -0.3586 11 1 11 -0.4749 0.3202 11 1 12 -0.0180 0.7036 11 1 13 -0.4657 -0.3593 11 1 14 -0.7258 0.2202 11 1 15 0.1521 -0.4859 11 1 16 -0.4065 -0.5303 11 2 11 0.0103 0.0195 11 2 12 -0.7292 0.1371 11 2 13 -0.0963 0.1050 11 2 14 -0.3593 -0.6155 11 2 15 -0.1871 -0.0770 11 2 16 0.3483 -0.4609 11 3 11 -0.1494 0.2710 11 3 12 -0.2821 -0.3565 11 3 13 -0.3463 -0.0859 11 3 14 0.1356 -0.3545 11 3 15 -0.0433 -0.3238 11 4 11 -0.4100 -0.0133 11 4 12 0.1892 -0.2412 11 4 13 -0.1719 -0.3445 11 4 14 0.2736 0.0605 11 5 11 -0.0559 -0.4414 11 5 12 0.0795 0.1915 11 5 13 0.3904 -0.2095 11 6 11 0.3832 -0.0406 12 0 12 0.3366 -0.9564 12 0 14 1.0749 0.0383 12 1 12 0.5963 0.1780 12 1 13 0.6092 -0.4603 12 1 14 0.0074 0.6075 12 1 15 0.6130 0.4387 12 2 12 0.0104 -0.0656 12 2 13 0.5463 0.5177 12 2 14 0.1614 -0.0034 12 3 12 0.3252 -0.0329 12 3 13 -0.0942 0.3541 12 3 14 0.0931 0.3277 12 4 12 0.2079 0.2711 12 4 13 -0.2465 0.0346 13 0 13 -0.9693 0.3765 13 1 13 -0.2429 -0.5572 13 2 13 -0.1100 0.0609 0 0 0 0.0 0.0 ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 Tb01 Tb 0.39688(2) 0.22051(3) 0.26001(2) 0.02074(10) Uani 1 1 d . . . . . S2 S 0.41483(10) -0.15672(16) 0.28867(8) 0.0416(4) Uani 1 1 d . . . . . S1 S 0.29958(12) 0.02235(17) 0.11666(8) 0.0501(5) Uani 1 1 d . . . . . O9 O 0.1720(2) -0.0532(3) 0.22401(16) 0.0248(9) Uani 1 1 d . . . . . O1 O 0.3993(2) 0.2406(3) 0.37208(16) 0.0218(9) Uani 1 1 d . . . . . O2 O 0.5093(2) 0.3752(4) 0.32782(17) 0.0278(9) Uani 1 1 d . . . . . O8 O 0.2055(2) -0.1759(3) 0.33713(16) 0.0212(9) Uani 1 1 d . . . . . O7 O 0.2620(2) 0.1222(3) 0.26370(16) 0.0238(9) Uani 1 1 d . . . . . O4 O 0.5350(2) 0.1462(4) 0.25850(18) 0.0324(10) Uani 1 1 d . . . . . N3 N 0.2864(3) 0.0105(4) 0.38389(19) 0.0197(10) Uani 1 1 d . . . . . H3 H 0.307405 0.089468 0.376343 0.024 Uiso 1 1 calc R U . . . O10 O 0.3713(2) 0.0507(4) 0.17610(17) 0.0338(10) Uani 1 1 d . . . . . O11 O 0.4283(2) -0.0082(3) 0.31326(17) 0.0288(9) Uani 1 1 d . . . . . O5 O 0.4627(2) 0.3707(4) 0.19167(17) 0.0307(10) Uani 1 1 d . . . . . N1 N 0.5689(3) 0.4773(5) 0.4236(3) 0.0251(12) Uani 1 1 d . . . . . O3 O 0.4413(3) 0.3651(4) 0.4628(2) 0.0488(12) Uani 1 1 d . . . . . O6 O 0.6591(3) 0.2154(4) 0.2489(2) 0.0519(13) Uani 1 1 d . . . . . N2 N 0.5872(3) 0.4427(5) 0.1808(2) 0.0366(13) Uani 1 1 d . . . . . H2 H 0.640325 0.427348 0.194214 0.044 Uiso 1 1 calc R U . . . C18 C 0.2392(3) -0.0593(5) 0.3342(2) 0.0156(12) Uani 1 1 d . . . . . C17 C 0.2240(3) 0.0113(5) 0.2676(2) 0.0174(12) Uani 1 1 d . . . . . C3 C 0.6369(3) 0.5473(5) 0.4104(2) 0.0224(13) Uani 1 1 d . . . . . C19 C 0.3058(4) -0.0326(5) 0.4492(3) 0.0227(13) Uani 1 1 d . . . . . C1 C 0.4443(3) 0.3291(6) 0.4096(3) 0.0240(13) Uani 1 1 d . . . . . C2 C 0.5114(3) 0.3976(5) 0.3837(3) 0.0210(13) Uani 1 1 d . . . . . O12 O 0.7300(4) -0.0420(6) 0.2913(3) 0.0791(17) Uani 1 1 d G . . . . H12A H 0.703783 0.031809 0.273945 0.119 Uiso 1 1 d G U . . . H12B H 0.730431 -0.036597 0.330123 0.119 Uiso 1 1 d G U . . . C24 C 0.3840(4) -0.0063(6) 0.4897(3) 0.0318(14) Uani 1 1 d . . . . . H24 H 0.424070 0.037830 0.474224 0.038 Uiso 1 1 calc R U . . . C8 C 0.6654(4) 0.6741(5) 0.4415(3) 0.0295(14) Uani 1 1 d . . . . . H8 H 0.638812 0.712263 0.469648 0.035 Uiso 1 1 calc R U . . . C9 C 0.5837(4) 0.2270(6) 0.2406(3) 0.0313(15) Uani 1 1 d . . . . . C7 C 0.7327(4) 0.7435(6) 0.4308(3) 0.0386(17) Uani 1 1 d . . . . . H7 H 0.752254 0.827202 0.452512 0.046 Uiso 1 1 calc R U . . . C4 C 0.6773(4) 0.4915(6) 0.3683(3) 0.0374(16) Uani 1 1 d . . . . . H4 H 0.660309 0.405484 0.347890 0.045 Uiso 1 1 calc R U . . . C10 C 0.5383(4) 0.3559(6) 0.2018(3) 0.0256(13) Uani 1 1 d . . . . . C20 C 0.2453(4) -0.0982(6) 0.4717(3) 0.0396(16) Uani 1 1 d . . . . . H20 H 0.191837 -0.116858 0.444772 0.047 Uiso 1 1 calc R U . . . C6 C 0.7712(4) 0.6903(6) 0.3883(3) 0.0415(17) Uani 1 1 d . . . . . H6 H 0.816122 0.737845 0.380567 0.050 Uiso 1 1 calc R U . . . C23 C 0.4041(4) -0.0442(6) 0.5529(3) 0.0439(18) Uani 1 1 d . . . . . H23 H 0.457410 -0.025053 0.580005 0.053 Uiso 1 1 calc R U . . . C11 C 0.5600(3) 0.5577(4) 0.1387(2) 0.0413(17) Uani 1 1 d G . . . . C16 C 0.4884(3) 0.5454(5) 0.0869(3) 0.076(3) Uani 1 1 d G . . . . H16 H 0.455876 0.463643 0.081706 0.091 Uiso 1 1 calc R U . . . C15 C 0.4652(3) 0.6553(7) 0.0430(2) 0.100(3) Uani 1 1 d G . . . . H15 H 0.417242 0.647040 0.008383 0.120 Uiso 1 1 calc R U . . . C14 C 0.5138(5) 0.7775(6) 0.0508(3) 0.109(4) Uani 1 1 d G . . . . H14 H 0.498263 0.850993 0.021422 0.131 Uiso 1 1 calc R U . . . C13 C 0.5854(4) 0.7898(4) 0.1026(4) 0.114(4) Uani 1 1 d G . . . . H13 H 0.617921 0.871551 0.107784 0.137 Uiso 1 1 calc R U . . . C12 C 0.6086(3) 0.6799(6) 0.1465(3) 0.074(3) Uani 1 1 d G . . . . H12 H 0.656557 0.688154 0.181108 0.089 Uiso 1 1 calc R U . . . C5 C 0.7425(4) 0.5657(8) 0.3575(3) 0.0492(18) Uani 1 1 d . . . . . H5 H 0.768110 0.530368 0.328207 0.059 Uiso 1 1 calc R U . . . C28 C 0.4234(4) -0.2650(6) 0.3564(3) 0.0460(18) Uani 1 1 d . . . . . H28A H 0.477014 -0.249900 0.387183 0.069 Uiso 1 1 calc R U . . . H28B H 0.418135 -0.362726 0.343642 0.069 Uiso 1 1 calc R U . . . H28C H 0.379620 -0.241000 0.374922 0.069 Uiso 1 1 calc R U . . . C21 C 0.2676(5) -0.1346(7) 0.5356(3) 0.053(2) Uani 1 1 d . . . . . H21 H 0.227931 -0.177605 0.551853 0.064 Uiso 1 1 calc R U . . . C22 C 0.3467(5) -0.1092(6) 0.5760(3) 0.0457(19) Uani 1 1 d . . . . . H22 H 0.360480 -0.136336 0.618668 0.055 Uiso 1 1 calc R U . . . C26 C 0.2912(4) -0.1661(6) 0.1151(3) 0.057(2) Uani 1 1 d . . . . . H26A H 0.344213 -0.206929 0.115654 0.085 Uiso 1 1 calc R U . . . H26B H 0.249077 -0.195033 0.076938 0.085 Uiso 1 1 calc R U . . . H26C H 0.275854 -0.197880 0.151779 0.085 Uiso 1 1 calc R U . . . C25 C 0.3418(5) 0.0451(8) 0.0534(4) 0.082(3) Uani 1 1 d . . . . . H25A H 0.361541 0.140721 0.053439 0.123 Uiso 1 1 calc R U . . . H25B H 0.299367 0.026673 0.013838 0.123 Uiso 1 1 calc R U . . . H25C H 0.387712 -0.019398 0.057987 0.123 Uiso 1 1 calc R U . . . C27 C 0.5062(6) -0.2068(8) 0.2715(4) 0.090(3) Uani 1 1 d . . . . . H27A H 0.514703 -0.146672 0.238565 0.135 Uiso 1 1 calc R U . . . H27B H 0.501242 -0.303465 0.257113 0.135 Uiso 1 1 calc R U . . . H27C H 0.553015 -0.198110 0.309200 0.135 Uiso 1 1 calc R U . . . H1 H 0.559(3) 0.496(5) 0.454(2) 0.007(16) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Tb01 0.02326(17) 0.01855(15) 0.01886(17) -0.00102(12) 0.00375(12) -0.00027(12) S2 0.0502(11) 0.0250(8) 0.0402(10) -0.0022(8) -0.0014(8) 0.0027(8) S1 0.0672(14) 0.0402(10) 0.0334(11) -0.0078(8) 0.0001(10) -0.0079(9) O9 0.033(2) 0.020(2) 0.017(2) -0.0012(16) 0.0006(19) -0.0080(17) O1 0.026(2) 0.020(2) 0.017(2) 0.0003(16) 0.0020(18) -0.0050(16) O2 0.033(2) 0.035(2) 0.017(2) -0.0079(18) 0.0095(19) -0.0100(18) O8 0.027(2) 0.017(2) 0.017(2) 0.0020(15) 0.0005(17) -0.0023(16) O7 0.024(2) 0.020(2) 0.024(2) 0.0050(16) 0.0021(18) -0.0051(17) O4 0.029(2) 0.028(2) 0.043(3) 0.0007(19) 0.016(2) 0.0036(18) N3 0.023(3) 0.020(2) 0.013(3) 0.003(2) 0.000(2) -0.004(2) O10 0.040(3) 0.028(2) 0.025(2) -0.0151(17) -0.005(2) 0.0025(18) O11 0.034(2) 0.019(2) 0.031(2) 0.0011(17) 0.0057(19) 0.0055(17) O5 0.025(2) 0.038(2) 0.028(2) 0.0036(18) 0.008(2) -0.0021(18) N1 0.028(3) 0.030(3) 0.021(3) -0.005(2) 0.013(3) -0.008(2) O3 0.062(3) 0.062(3) 0.034(3) -0.029(2) 0.032(2) -0.035(2) O6 0.026(3) 0.059(3) 0.077(4) 0.019(2) 0.026(3) 0.015(2) N2 0.027(3) 0.039(3) 0.047(3) 0.006(3) 0.016(3) -0.001(2) C18 0.017(3) 0.016(3) 0.012(3) -0.001(2) 0.001(2) 0.004(2) C17 0.020(3) 0.016(3) 0.016(3) -0.001(2) 0.005(3) 0.005(2) C3 0.024(3) 0.022(3) 0.018(3) 0.003(2) 0.002(3) -0.001(2) C19 0.035(4) 0.012(3) 0.021(3) -0.004(2) 0.007(3) -0.001(2) C1 0.026(3) 0.024(3) 0.023(4) -0.001(3) 0.009(3) -0.001(3) C2 0.023(3) 0.012(3) 0.027(4) -0.003(3) 0.006(3) 0.002(2) O12 0.061(4) 0.091(4) 0.100(5) 0.048(3) 0.046(4) 0.044(3) C24 0.033(4) 0.034(4) 0.027(4) -0.002(3) 0.007(3) 0.001(3) C8 0.034(4) 0.024(3) 0.030(4) -0.003(3) 0.009(3) -0.004(3) C9 0.024(4) 0.038(4) 0.034(4) -0.004(3) 0.010(3) 0.008(3) C7 0.035(4) 0.029(4) 0.050(5) 0.004(3) 0.009(3) -0.012(3) C4 0.036(4) 0.041(4) 0.035(4) -0.017(3) 0.011(3) -0.003(3) C10 0.025(4) 0.034(4) 0.020(3) -0.007(3) 0.010(3) -0.006(3) C20 0.042(4) 0.046(4) 0.033(4) 0.000(3) 0.013(3) -0.010(3) C6 0.031(4) 0.042(4) 0.051(5) 0.008(3) 0.012(4) -0.013(3) C23 0.059(5) 0.044(4) 0.024(4) 0.001(3) 0.003(4) 0.010(3) C11 0.045(4) 0.043(4) 0.050(5) 0.004(3) 0.036(4) 0.000(3) C16 0.071(6) 0.081(6) 0.077(6) 0.035(5) 0.024(5) -0.001(5) C15 0.089(7) 0.127(8) 0.093(8) 0.066(7) 0.042(6) 0.021(7) C14 0.117(9) 0.085(7) 0.164(12) 0.058(7) 0.104(9) 0.031(7) C13 0.110(9) 0.053(6) 0.204(13) 0.035(7) 0.084(9) -0.005(6) C12 0.072(6) 0.049(5) 0.116(8) 0.007(5) 0.052(6) -0.010(4) C5 0.037(4) 0.082(5) 0.034(4) -0.005(4) 0.019(3) -0.009(4) C28 0.046(4) 0.022(3) 0.065(5) 0.014(3) 0.008(4) 0.006(3) C21 0.085(6) 0.047(4) 0.037(5) 0.009(3) 0.032(4) -0.011(4) C22 0.080(6) 0.038(4) 0.013(4) 0.007(3) 0.005(4) 0.017(4) C26 0.086(6) 0.042(4) 0.034(4) -0.013(3) 0.006(4) -0.029(4) C25 0.124(8) 0.062(5) 0.063(6) -0.004(4) 0.032(6) -0.019(5) C27 0.117(8) 0.073(6) 0.107(8) 0.015(5) 0.075(7) 0.044(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' 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 0 -1 0 -1.1 2.7 0 -1 0 2.9 2.4 0 -1 0 5.2 2.5 0 -1 0 0.5 2.6 0 -1 0 -0.1 2.2 0 -1 0 3.1 3.6 0 -1 0 -0.1 2.4 0 1 0 -3.6 3.9 0 1 0 2.5 2.4 0 1 0 3.8 2.6 0 1 0 -1.1 2.6 0 1 0 -3.2 2.4 0 1 0 0.1 3.5 0 1 0 -1.3 2.2 0 1 0 -6.3 6.2 0 1 0 1 2.8 0 -2 0 549.54 70.49 0 -2 0 492.55 69.79 0 -2 0 501.35 69.89 0 -2 0 480.55 69.99 0 -2 0 460.45 69.89 0 -2 0 507.35 69.89 0 -2 0 492.15 69.79 0 2 0 510.15 69.79 0 2 0 388.36 71.59 0 2 0 573.44 70.09 0 2 0 482.35 70.39 0 2 0 493.05 70.09 0 2 0 500.65 69.89 0 2 0 503.05 69.99 0 2 0 481.35 70.09 0 2 0 467.55 70.49 0 2 0 520.95 69.89 0 -3 0 -3.8 7.5 0 -3 0 1.1 7.1 0 -3 0 -0.4 7.7 0 -3 0 -8.8 6.8 0 -3 0 12.9 8.3 0 -3 0 9.5 7.3 0 3 0 6.7 6.1 0 3 0 7.8 9.1 0 3 0 7.5 8.8 0 3 0 -2.9 8.5 0 3 0 -3.5 10.5 0 3 0 1.5 8.5 0 3 0 8.6 12.6 0 3 0 1.5 10.1 0 3 0 8.6 9.2 0 3 0 -10.9 16.8 0 -4 0 2148.89 326.67 0 -4 0 2414.36 326.37 0 -4 0 2249.47 326.57 0 -4 0 2097.19 327.07 0 -4 0 2230.88 326.57 0 -4 0 2344.57 326.57 0 4 0 2506.15 327.07 0 4 0 2002.1 326.87 0 4 0 2418.16 327.07 0 4 0 2541.35 326.87 0 4 0 2378.96 327.37 0 4 0 2406.56 326.57 0 4 0 2456.55 326.67 0 4 0 2374.36 327.47 0 4 0 2451.25 326.77 0 -5 0 -10.7 12.3 0 -5 0 9.8 13.1 0 -5 0 -7 13.7 0 -5 0 -3.7 14.4 0 -5 0 0.4 14.4 0 5 0 4.9 20.1 0 5 0 -4.1 12.8 0 5 0 7.5 21 0 5 0 -6 15.7 0 5 0 1.8 17.3 0 5 0 -2.5 18.4 0 5 0 0.4 17.1 0 5 0 7.5 33 0 5 0 -13.1 18 0 5 0 9.2 18.9 0 -6 0 6.9 16.9 0 -6 0 -7.8 19.1 0 -6 0 11.7 18 0 -6 0 17.9 16.3 0 -6 0 16.3 17 0 -6 0 30 16.8 0 6 0 -2.2 23.7 0 6 0 23.7 18.3 0 6 0 12 22.9 0 6 0 6.9 24.9 0 6 0 10 43.5 0 6 0 9.3 29.4 0 6 0 55.99 25 0 6 0 61.79 25.4 0 -7 0 18.6 21.2 0 -7 0 17 24.2 0 -7 0 -0.9 21.4 0 -7 0 8.9 22.3 0 -7 0 6.1 24.7 0 -7 0 -11 21.9 0 7 0 -7.6 31.8 0 7 0 24.6 54.19 0 7 0 -26.2 28.8 0 7 0 -18.5 31.9 0 7 0 -9.1 31.1 0 7 0 23.5 35.5 0 -8 0 48.6 30 0 -8 0 56.49 30.8 0 -8 0 74.29 33 0 -8 0 111.69 30.5 0 -8 0 123.89 33.6 0 -8 0 107.29 32.1 0 8 0 40.6 46.8 0 8 0 104.29 78.69 0 8 0 64.49 44 0 8 0 142.89 37.3 0 -9 0 -26.3 36.5 0 -9 0 31.5 32.5 0 -9 0 24.6 33.6 0 -9 0 1.7 37.3 0 -9 0 -49.99 34.6 0 -9 0 3.9 26.1 0 9 0 -14.5 49.1 0 9 0 -17.7 48 0 9 0 -21.8 93.99 0 9 0 -4.5 41.3 0 -10 0 53.69 41.5 0 -10 0 -40.8 36.9 0 -10 0 -45.6 42.3 0 -10 0 -15.2 45.3 0 -10 0 28.4 41 0 -10 0 9.7 41.5 0 10 0 -31.9 118.59 0 10 0 -45.9 61.39 0 -11 0 -60.99 50.99 0 -11 0 5.2 52.49 0 -11 0 59.59 58.19 0 -11 0 -18.7 54.69 0 11 0 -93.79 131.09 1 11 0 467.95 146.09 -1 -11 0 158.98 64.59 -1 -11 0 316.47 63.79 -1 -11 0 211.18 69.39 -1 -11 0 202.48 68.19 1 10 0 477.55 129.89 1 10 0 422.76 92.29 -1 -10 0 432.06 76.79 -1 -10 0 535.35 76.59 -1 -10 0 341.87 78.49 -1 -10 0 476.95 80.59 -1 -10 0 403.16 77.69 1 9 0 425.46 118.99 1 9 0 410.16 89.99 1 9 0 408.56 88.09 -1 -9 0 464.95 81.79 -1 -9 0 552.14 84.49 -1 -9 0 708.93 86.49 -1 -9 0 501.55 83.69 -1 -9 0 558.74 82.09 -1 -9 0 525.75 81.29 1 8 0 445.96 72.29 1 8 0 441.66 67.89 1 8 0 312.07 72.99 1 8 0 317.77 95.09 -1 -8 0 293.87 68.49 -1 -8 0 490.45 64.69 -1 -8 0 421.06 64.29 -1 -8 0 415.16 66.69 -1 -8 0 353.46 63.19 -1 -8 0 443.26 65.09 1 7 0 572.94 94.99 1 7 0 612.64 90.99 1 7 0 553.44 90.79 1 7 0 655.13 97.29 1 7 0 605.24 105.99 1 7 0 514.35 92.99 1 7 0 626.34 93.79 -1 -7 0 496.85 87.99 -1 -7 0 549.15 88.89 -1 -7 0 648.64 89.29 -1 -7 0 539.65 90.29 -1 -7 0 616.94 90.59 -1 -7 0 719.23 87.19 1 6 0 431.36 67.39 1 6 0 321.97 65.39 1 6 0 494.15 66.99 1 6 0 395.26 64.79 1 6 0 521.35 67.29 1 6 0 339.77 62.59 1 6 0 377.16 64.19 1 6 0 513.15 66.29 1 6 0 455.25 58.49 1 6 0 319.67 71.49 1 6 0 402.76 65.79 1 6 0 388.06 58.59 -1 -6 0 328.47 60.79 -1 -6 0 428.46 62.39 -1 -6 0 473.05 61.99 -1 -6 0 452.45 63.39 -1 -6 0 363.06 64.09 -1 -6 0 474.95 63.79 1 5 0 2001.7 288.97 1 5 0 2078.99 287.47 1 5 0 1803.22 289.67 1 5 0 2015 289.07 1 5 0 2166.08 288.67 1 5 0 2122.79 289.47 1 5 0 2036.8 289.17 1 5 0 2139.99 290.07 1 5 0 2044.7 287.37 1 5 0 1795.62 289.17 1 5 0 2087.69 289.07 -1 -5 0 2011.9 288.77 -1 -5 0 2270.17 288.87 -1 -5 0 2106.59 288.47 -1 -5 0 2146.09 288.47 -1 -5 0 2076.39 289.07 1 4 0 16.6 14 1 4 0 0.3 10.3 1 4 0 6.9 3.8 1 4 0 -1.2 15.1 1 4 0 -0.9 16.1 1 4 0 29.8 14.2 1 4 0 20.9 27.1 1 4 0 16 3.8 1 4 0 14.1 13.5 1 4 0 36.8 11 -1 -4 0 21 11.3 -1 -4 0 7.8 11.7 -1 -4 0 18.7 9.4 -1 -4 0 -12.1 13.5 -1 -4 0 8.3 10.7 1 3 0 203.58 28.8 1 3 0 225.08 28.8 1 3 0 212.58 31.7 1 3 0 193.18 31.1 1 3 0 230.88 30.5 1 3 0 194.88 31.7 1 3 0 186.98 31.2 1 3 0 223.18 32.6 -1 -3 0 241.88 31.3 -1 -3 0 194.58 32.8 -1 -3 0 206.58 30.1 -1 -3 0 193.78 31.5 -1 -3 0 172.68 29.7 -1 -3 0 211.28 30.8 -1 -3 0 132.19 30.1 1 2 0 628.64 85.49 1 2 0 651.83 85.29 1 2 0 615.64 85.09 1 2 0 546.35 85.39 1 2 0 607.54 84.79 1 2 0 633.94 85.29 1 2 0 585.74 84.79 -1 -2 0 622.44 85.39 -1 -2 0 646.44 85.29 -1 -2 0 597.94 85.09 -1 -2 0 572.44 85.49 -1 -2 0 612.54 85.39 -1 -2 0 592.84 85.09 -1 -2 0 584.24 85.29 1 1 0 -1.9 2.8 1 1 0 -1.9 2.1 1 1 0 -0.7 2.2 1 1 0 5.8 2.6 1 1 0 -0.9 3.3 1 1 0 -0.9 2.1 -1 -1 0 -6.2 3.4 -1 -1 0 -3.5 2.7 -1 -1 0 -5.6 3.1 -1 -1 0 -5.5 1.8 -1 -1 0 2.1 3.1 -1 -1 0 -1.7 2.8 -1 -1 0 0.7 2.1 -1 -1 0 1.5 2.1 1 0 0 -0.7 0.9 1 0 0 -0.2 1.4 -1 0 0 -4.4 3.5 1 -1 0 3.5 2.1 1 -1 0 1.9 2.8 1 -1 0 7.4 5.2 1 -1 0 0.3 2.2 1 -1 0 8 2.5 1 -1 0 -2.4 3.3 1 -1 0 -4.6 3.8 1 -1 0 0.6 2.2 1 -1 0 3.7 2.3 -1 1 0 -1.7 3.6 -1 1 0 4.2 4.1 -1 1 0 2.7 3.8 -1 1 0 2.7 2.2 -1 1 0 -1.4 1.5 -1 1 0 2.7 3.2 -1 1 0 4.9 4.2 -1 1 0 4.7 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29.4 -1 6 -2 204.48 34.7 -1 6 -2 158.58 33.5 -1 6 -2 86.49 32.8 -1 6 -2 196.48 47.5 -1 6 -2 88.29 25.4 -1 6 -2 122.59 34.7 1 -6 2 97.19 26.9 1 -6 2 117.49 27.1 1 -6 2 107.99 26.3 1 -6 2 129.39 25.1 1 -6 2 82.69 24.2 1 -6 2 196.28 27.2 -1 5 -2 1859.11 262.47 -1 5 -2 1761.62 263.07 -1 5 -2 1869.31 262.47 -1 5 -2 1883.51 264.57 -1 5 -2 1843.32 262.27 -1 5 -2 1711.73 262.17 -1 5 -2 2077.69 266.57 -1 5 -2 1898.31 263.57 -1 5 -2 2067.89 262.37 1 -5 2 1527.95 267.97 1 -5 2 2065.49 262.27 1 -5 2 1986.3 262.27 1 -5 2 1678.03 261.97 1 -5 2 1818.12 262.47 1 -5 2 1810.52 261.67 1 -5 2 1962.4 262.27 -1 4 -2 -10.8 14.5 -1 4 -2 12.6 14.7 -1 4 -2 14.7 17.1 -1 4 -2 -0.4 11.5 -1 4 -2 -3.5 11.9 -1 4 -2 13.4 23.6 -1 4 -2 3.4 17.5 -1 4 -2 -1 14 -1 4 -2 0.7 9.7 -1 4 -2 0.1 15.9 1 -4 2 -7.1 9.3 1 -4 2 0.7 10.6 1 -4 2 -17.6 14.7 1 -4 2 -12.2 10.3 1 -4 2 -5.6 8.2 1 -4 2 -3.7 10.2 1 -4 2 10.5 8 -1 3 -2 2033.2 281.47 -1 3 -2 1943.21 282.17 -1 3 -2 2118.89 280.77 -1 3 -2 2043.7 281.67 -1 3 -2 1863.31 282.07 -1 3 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8 -2 53.59 69.89 0 8 -2 -11.2 41.8 0 8 -2 18.5 49.3 0 -8 2 -9.4 29.1 0 -8 2 7.3 28.3 0 -8 2 24.3 29.6 0 -8 2 14.7 29.8 0 -8 2 3.6 27 0 -8 2 24.1 27.1 0 7 -2 98.59 43 0 7 -2 126.09 35.7 0 7 -2 149.79 61.09 0 7 -2 165.48 48.3 0 7 -2 196.68 43.4 0 7 -2 212.88 41.5 0 -7 2 149.69 32.6 0 -7 2 190.58 31.6 0 -7 2 154.88 33.4 0 -7 2 273.47 36.5 0 -7 2 137.09 33.3 0 -7 2 187.48 32.4 0 6 -2 203.98 49.5 0 6 -2 130.69 34.9 0 6 -2 83.29 32.2 0 6 -2 222.58 29.8 0 6 -2 150.88 33.3 0 6 -2 221.88 35.5 0 6 -2 101.29 34.4 0 6 -2 190.58 36.4 0 6 -2 180.58 36.6 0 6 -2 181.18 36.6 0 -6 2 198.88 26.8 0 -6 2 94.59 28 0 -6 2 237.88 31.5 0 -6 2 95.89 29.4 0 -6 2 77.29 29 0 -6 2 184.18 27.1 0 5 -2 72.39 18.8 0 5 -2 50.59 15.4 0 5 -2 66.09 19.1 0 5 -2 47.6 22.6 0 5 -2 32.6 25.1 0 5 -2 34.8 18 0 5 -2 49.3 21.2 0 5 -2 55.29 21 0 -5 2 61.59 16 0 -5 2 37.2 17.1 0 -5 2 37.3 15.5 0 -5 2 60.59 15.1 0 -5 2 34.4 16.1 0 4 -2 654.43 103.39 0 4 -2 835.32 102.79 0 4 -2 717.23 103.19 0 4 -2 691.03 101.69 0 4 -2 652.33 101.69 0 4 -2 738.53 104.99 0 4 -2 857.81 101.79 0 4 -2 772.62 103.49 0 -4 2 510.65 108.49 0 -4 2 770.42 101.49 0 -4 2 811.82 101.79 0 -4 2 592.94 102.29 0 -4 2 715.93 100.89 0 -4 2 659.33 101.59 0 -4 2 647.64 101.19 0 3 -2 118.99 19.9 0 3 -2 65.39 20.7 0 3 -2 129.99 18.9 0 3 -2 110.69 18.4 0 3 -2 136.69 26.1 0 3 -2 126.59 18.8 0 3 -2 131.79 19.9 0 -3 2 147.19 19.2 0 -3 2 114.69 18 0 -3 2 86.49 27.8 0 -3 2 66.49 18.6 0 -3 2 113.09 18.4 0 -3 2 101.59 18.4 0 -3 2 120.29 17.7 0 2 -2 3717.33 496.35 0 2 -2 3584.24 497.45 0 2 -2 3186.48 495.95 0 2 -2 3654.23 496.35 0 2 -2 3446.36 496.75 0 2 -2 3349.17 495.95 0 2 -2 3810.62 496.25 0 2 -2 3544.85 496.35 0 -2 2 3766.62 496.35 0 -2 2 3665.63 497.65 0 -2 2 3881.11 496.25 0 -2 2 3342.77 496.25 0 -2 2 3476.55 496.25 0 -2 2 3142.79 496.65 0 -2 2 3780.42 496.45 0 1 -2 87.89 15.4 0 1 -2 100.89 14.8 0 1 -2 94.29 15.9 0 1 -2 76.49 15 0 1 -2 89.69 14.4 0 1 -2 107.19 14.2 0 -1 2 99.49 14.8 0 -1 2 109.29 14.3 0 -1 2 110.19 14.1 0 -1 2 99.49 15.2 0 -1 2 86.89 14.3 0 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627.64 86.19 -5 7 10 552.44 87.79 -5 7 10 550.34 104.99 5 -8 -10 321.07 52.49 5 -8 -10 273.87 62.39 5 -8 -10 315.47 57.99 5 -8 -10 289.67 56.79 -5 8 10 368.46 79.49 -5 8 10 183.58 61.79 5 -9 -10 94.59 59.09 5 -9 -10 345.47 56.99 5 -9 -10 201.58 65.29 -5 9 10 123.59 82.89 5 -10 -10 272.27 73.99 5 -10 -10 156.58 52.69 5 -10 -10 258.17 77.49 -5 10 10 -25.8 97.09 6 10 -10 -37.5 93.59 6 10 -10 45.2 133.99 -6 -10 10 114.69 63.39 -6 -10 10 -6.2 52.89 6 9 -10 88.79 113.69 6 9 -10 -67.09 77.19 -6 -9 10 -24.6 39.7 -6 -9 10 47.8 40.4 6 8 -10 -21.5 92.09 6 8 -10 -45.6 64.99 -6 -8 10 -4.5 34.6 -6 -8 10 -32 40.7 -6 -8 10 34.8 33 6 7 -10 67.09 24.3 6 7 -10 115.19 74.89 6 7 -10 129.39 54.99 -6 -7 10 -2.6 36.8 -6 -7 10 52.99 31.2 6 6 -10 205.48 38.5 6 6 -10 196.68 43.7 6 6 -10 144.79 48 6 6 -10 295.67 76.59 -6 -6 10 264.67 47.3 -6 -6 10 340.07 41.9 -6 -6 10 255.57 40.7 6 5 -10 416.56 68.89 6 5 -10 415.16 75.59 6 5 -10 529.45 65.89 6 5 -10 456.45 66.89 6 5 -10 327.97 84.09 6 5 -10 350.96 67.09 6 5 -10 483.85 68.19 -6 -5 10 416.26 68.09 -6 -5 10 351.26 65.19 -6 -5 10 500.75 65.49 6 4 -10 11.7 14.5 6 4 -10 19.2 15.3 6 4 -10 28.6 22.5 6 4 -10 18.4 21 6 4 -10 11.8 19 6 4 -10 4.1 46.4 6 4 -10 -9.4 34.2 6 4 -10 -3.1 22.9 -6 -4 10 39.7 17.1 -6 -4 10 34.7 14.3 -6 -4 10 9.6 16 -6 -4 10 -31.6 24.5 -6 -4 10 12.7 19.8 -6 -4 10 69.89 63.69 6 3 -10 978.8 145.09 6 3 -10 952.6 153.28 6 3 -10 1016.1 146.99 6 3 -10 1125.09 145.29 6 3 -10 1002.1 151.08 6 3 -10 966.4 146.69 -6 -3 10 1034.5 144.79 -6 -3 10 1045.1 149.39 -6 -3 10 1212.78 146.99 -6 -3 10 930.21 145.49 -6 -3 10 962.9 159.08 6 2 -10 124.99 27.2 6 2 -10 147.09 27.2 6 2 -10 150.68 22.8 6 2 -10 126.99 31.8 6 2 -10 119.99 36.5 -6 -2 10 89.49 25.3 -6 -2 10 126.99 27.2 -6 -2 10 38.4 43.7 -6 -2 10 98.59 26.9 -6 -2 10 148.99 23.1 6 1 -10 1611.84 261.57 6 1 -10 1829.72 258.37 6 1 -10 1766.42 257.47 6 1 -10 1905.21 260.27 6 1 -10 1879.41 259.47 6 1 -10 1831.12 256.77 -6 -1 10 1963.9 259.07 -6 -1 10 1682.53 261.17 -6 -1 10 1980.6 258.97 -6 -1 10 1837.42 257.57 -6 -1 10 1856.31 258.17 6 0 -10 14.4 10.3 6 0 -10 -6.5 21.3 6 0 -10 31.7 6.6 6 0 -10 38.2 24.1 6 0 -10 34.1 9.8 6 0 -10 5.5 21.9 6 0 -10 34.5 18.2 -6 0 10 83.49 21.8 -6 0 10 8.5 17 -6 0 10 0.8 26.6 -6 0 10 20.9 16.4 6 -1 -10 1953.8 270.27 6 -1 -10 1917.91 269.67 6 -1 -10 1957 269.87 6 -1 -10 1912.11 268.97 6 -1 -10 1892.01 272.17 6 -1 -10 1830.12 271.57 6 -1 -10 1883.91 268.57 6 -1 -10 1885.41 267.67 -6 1 10 1902.51 269.07 -6 1 10 1938.11 270.47 -6 1 10 2150.78 270.57 -6 1 10 1829.62 269.57 6 -2 -10 133.09 20 6 -2 -10 145.89 23.1 6 -2 -10 211.08 41.5 6 -2 -10 136.09 30.7 6 -2 -10 205.78 31.3 6 -2 -10 133.29 23.1 6 -2 -10 109.29 27.7 6 -2 -10 90.99 26.5 -6 2 10 184.08 29.4 -6 2 10 111.19 23.9 -6 2 10 106.69 25.8 -6 2 10 168.58 28.7 -6 2 10 102.69 26 6 -3 -10 901.61 145.09 6 -3 -10 1105.29 145.09 6 -3 -10 1054.49 154.48 6 -3 -10 1078.69 148.19 6 -3 -10 1054.49 143.79 6 -3 -10 1050.59 146.49 6 -3 -10 1166.28 144.89 -6 3 10 1054.09 145.29 -6 3 10 1005.8 147.99 -6 3 10 1038.2 145.79 -6 3 10 921.11 146.89 -6 3 10 1078.49 146.49 -6 3 10 828.32 146.99 -6 3 10 955.1 145.89 6 -4 -10 21.5 29.8 6 -4 -10 21.8 11.1 6 -4 -10 19 15.4 6 -4 -10 -3.4 24.6 6 -4 -10 7.9 17 6 -4 -10 3.5 24.9 6 -4 -10 12 17.8 -6 4 10 37.3 23.1 -6 4 10 49 24.7 -6 4 10 11.5 24.8 -6 4 10 2.1 21.7 -6 4 10 1.7 22.1 -6 4 10 0.2 17.5 -6 4 10 13.2 16.4 -6 4 10 84.69 33.5 6 -5 -10 456.55 62.19 6 -5 -10 441.86 67.19 6 -5 -10 455.75 68.39 6 -5 -10 439.16 70.39 6 -5 -10 362.16 62.59 6 -5 -10 466.65 61.39 -6 5 10 398.46 63.89 -6 5 10 450.45 63.79 -6 5 10 446.96 65.09 -6 5 10 373.46 62.39 -6 5 10 334.57 63.59 -6 5 10 346.27 65.09 -6 5 10 400.16 72.69 6 -6 -10 177.58 48.9 6 -6 -10 199.78 37.2 6 -6 -10 265.47 43.6 6 -6 -10 249.58 46.5 6 -6 -10 202.28 54.89 -6 6 10 86.79 42.5 -6 6 10 300.37 50.19 -6 6 10 121.99 47.8 -6 6 10 390.16 42.1 6 -7 -10 126.39 26.2 6 -7 -10 14 41.4 6 -7 -10 102.69 35.6 6 -7 -10 55.19 38.9 -6 7 10 71.39 34.9 -6 7 10 54.19 56.79 6 -8 -10 -0.5 39.9 6 -8 -10 1.8 45.7 6 -8 -10 14.8 47.3 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-2 24 -12.9 86.49 -3 -2 24 21.9 57.29 3 1 -24 -11.1 126.19 3 1 -24 50.59 61.79 -3 -1 24 22.4 64.89 -3 -1 24 23.8 56.09 3 0 -24 46.2 129.29 3 0 -24 9.4 60.49 -3 0 24 -40 53.59 -3 0 24 -43 79.19 3 -1 -24 25.6 125.49 3 -1 -24 58.99 60.29 -3 1 24 30.3 82.39 -3 1 24 -11.9 58.29 3 -2 -24 -33.9 146.79 3 -2 -24 6.6 60.49 -3 2 24 11.1 59.59 -3 2 24 81.69 86.59 3 -3 -24 11.8 61.29 -3 3 24 -3.5 66.49 -3 3 24 101.69 94.39 -3 4 24 -16.8 100.69 -3 4 24 21.6 64.19 4 4 -24 35.3 143.89 4 4 -24 -8.5 76.89 -4 -4 24 74.89 97.19 4 3 -24 85.79 137.39 -4 -3 24 57.39 58.69 -4 -3 24 101.99 94.89 4 2 -24 317.27 134.39 4 2 -24 102.09 64.59 -4 -2 24 14.7 85.49 -4 -2 24 65.49 58.19 4 1 -24 346.67 77.89 4 1 -24 391.66 147.09 -4 -1 24 291.17 73.59 -4 -1 24 295.47 95.59 4 0 -24 112.09 63.79 4 0 -24 194.38 127.49 -4 0 24 108.59 80.79 -4 0 24 160.18 61.29 4 -1 -24 391.06 148.29 4 -1 -24 302.57 73.19 -4 1 24 276.07 92.79 -4 1 24 269.27 72.29 4 -2 -24 276.67 68.69 -4 2 24 127.29 90.59 -4 2 24 217.58 68.59 4 -3 -24 198.88 66.19 -4 3 24 169.18 108.89 -4 4 24 95.99 66.99 -4 4 24 99.59 100.49 -5 -4 24 232.78 101.29 5 3 -24 7.4 125.59 -5 -3 24 19.2 67.09 -5 -3 24 53.69 97.49 5 2 -24 27.5 64.29 5 2 -24 -36.2 121.69 -5 -2 24 62.79 64.99 -5 -2 24 127.99 95.19 5 1 -24 -108.79 118.89 5 1 -24 -48.6 58.29 -5 -1 24 69.09 56.79 -5 -1 24 -55.49 79.99 5 0 -24 11.1 118.09 5 0 -24 27.6 60.29 -5 0 24 15.4 58.59 -5 0 24 -5.5 75.29 5 -1 -24 6.7 58.59 -5 1 24 -39.2 78.89 -5 1 24 -0.7 55.99 5 -2 -24 36 65.59 -5 2 24 8.1 59.79 -5 2 24 86.29 83.79 5 -3 -24 41.3 65.99 -5 3 24 -39.5 103.79 -5 4 24 229.48 74.79 -5 4 24 150.88 100.59 6 4 -24 64.19 59.99 6 4 -24 68.09 136.99 -6 -4 24 141.79 104.19 6 3 -24 38.3 118.29 -6 -3 24 67.09 87.49 -6 -3 24 62.09 58.59 6 2 -24 -11.4 133.69 -6 -2 24 55.39 82.29 -6 -2 24 62.09 58.89 6 1 -24 255.47 70.89 6 1 -24 325.07 121.49 -6 -1 24 276.97 91.59 -6 -1 24 203.38 67.89 6 0 -24 415.36 76.19 -6 0 24 182.98 74.09 -6 0 24 300.87 92.59 6 -1 -24 79.29 65.69 -6 1 24 187.18 84.69 -6 1 24 234.98 54.09 6 -2 -24 4.5 56.99 -6 2 24 31.1 77.29 -6 2 24 26.1 60.79 -6 2 24 46.1 83.49 6 -3 -24 146.29 61.39 -6 4 24 95.39 94.89 -6 4 24 120.09 72.69 7 4 -24 -1.8 129.49 7 4 -24 8.7 58.59 7 3 -24 221.98 129.99 -7 -3 24 92.29 61.09 -7 -3 24 50.19 86.29 7 2 -24 -61.09 51.69 7 2 -24 -87.39 114.09 -7 -2 24 -36.1 81.49 -7 -2 24 60.09 59.09 7 1 -24 1.8 119.69 -7 -1 24 74.59 61.99 -7 -1 24 -59.99 76.79 7 0 -24 -5.7 58.79 -7 0 24 61.69 79.89 -7 0 24 7.8 63.09 7 -1 -24 12.8 57.89 -7 1 24 -24 82.19 -7 1 24 115.89 50.49 -7 1 24 45.7 78.99 7 -2 -24 -59.39 58.59 -7 2 24 50.99 63.19 -7 2 24 26.1 78.49 -7 2 24 2.1 82.29 7 -3 -24 108.79 57.99 -7 3 24 -18 99.39 -7 4 24 38.6 74.79 -7 4 24 200.38 97.79 8 4 -24 75.79 58.89 8 4 -24 206.28 138.69 8 3 -24 -15.2 55.89 8 3 -24 54.99 120.09 -8 -3 24 75.09 96.19 -8 -3 24 55.09 63.39 8 2 -24 208.18 119.89 8 2 -24 195.58 66.09 -8 -2 24 118.59 70.79 -8 -2 24 357.66 92.39 8 1 -24 56.59 51.69 -8 -1 24 99.49 81.79 -8 -1 24 63.59 65.99 -8 0 24 166.98 88.19 -8 0 24 270.37 76.39 8 -1 -24 55.79 60.19 -8 1 24 41.8 78.39 -8 1 24 112.19 64.99 -8 1 24 -26.5 80.19 8 -2 -24 193.18 70.89 -8 2 24 248.58 91.09 -8 2 24 240.68 83.99 -8 2 24 368.16 90.99 8 -3 -24 35.3 65.39 -8 3 24 60.09 84.39 -8 3 24 40.6 80.19 -8 3 24 -68.69 94.99 -8 4 24 132.79 75.59 -8 4 24 14.4 99.79 9 3 -24 65.99 54.89 9 3 -24 -14 119.99 -9 -3 24 -52.19 63.99 -9 -2 24 61.39 92.39 -9 -2 24 51.19 65.99 9 1 -24 19.8 53.99 -9 -1 24 28.7 79.09 -9 -1 24 -8.6 67.39 9 0 -24 20 52.09 -9 0 24 19.2 85.59 -9 0 24 15.2 80.79 -9 0 24 -12 65.89 -9 1 24 -68.39 82.19 -9 1 24 48.5 91.79 -9 1 24 -41.7 67.49 9 -2 -24 -81.09 61.19 -9 2 24 93.89 85.39 -9 2 24 -8.6 84.59 9 -3 -24 33.5 60.59 -9 3 24 27.9 93.59 -9 3 24 64.59 85.19 -9 3 24 -18.8 68.29 10 3 -24 245.08 61.79 -10 -3 24 -97.19 80.89 10 2 -24 28.2 54.09 -10 -2 24 42.9 82.09 -10 -2 24 37.4 70.49 -10 -1 24 296.97 93.49 -10 -1 24 328.67 100.69 -10 -1 24 225.38 80.09 10 0 -24 -21.3 55.39 -10 0 24 -8.9 84.69 -10 0 24 26.3 88.79 -10 0 24 28.6 77.49 10 -1 -24 221.48 72.49 -10 1 24 404.66 98.09 -10 1 24 357.26 100.39 -10 2 24 -0.1 84.39 -10 2 24 27.4 68.49 -10 2 24 -18.4 86.89 10 -3 -24 381.86 76.59 -10 3 24 247.78 85.29 -10 3 24 242.08 108.39 -10 3 24 190.28 102.59 11 2 -24 19.2 53.99 -11 -2 24 -14.3 74.79 11 1 -24 -99.49 53.19 -11 -1 24 17.4 109.19 -11 -1 24 -26.2 94.59 -11 0 24 -91.99 84.99 -11 0 24 -65.39 71.59 -11 0 24 -34.5 80.99 11 -1 -24 1.9 58.79 -11 1 24 52.69 91.99 -11 1 24 -29.3 71.49 -11 1 24 21.8 84.39 -11 2 24 62.79 89.39 -11 2 24 127.99 78.09 12 1 -24 37.6 55.79 -12 -1 24 -35.5 73.49 -12 -1 24 15.7 101.29 12 0 -24 350.16 72.69 -12 0 24 255.17 105.39 -12 0 24 239.78 106.49 -12 0 24 159.38 85.89 12 -1 -24 -71.29 109.09 -12 1 24 58.19 92.49 -12 1 24 57.09 72.59 -12 1 24 25.4 93.39 1 1 -25 136.59 71.89 -1 -1 25 26.7 98.19 -1 -1 25 85.49 77.89 1 0 -25 203.98 78.19 1 0 -25 165.58 159.58 -1 0 25 205.18 73.89 -1 0 25 255.57 104.99 1 -1 -25 175.18 161.68 1 -1 -25 119.89 73.79 -1 1 25 125.89 68.69 -1 1 25 199.18 105.29 2 2 -25 51.79 72.29 2 2 -25 -127.19 177.68 -2 -2 25 112.39 73.69 -2 -2 25 1.6 97.79 2 1 -25 -69.59 148.09 2 1 -25 39.8 69.19 -2 -1 25 -78.19 91.29 2 0 -25 -72.89 142.49 2 0 -25 33.8 70.29 -2 0 25 26.7 90.79 -2 0 25 -22.8 63.29 2 -1 -25 135.09 150.08 2 -1 -25 40.3 67.99 -2 1 25 -52.29 97.59 -2 1 25 14.2 62.99 2 -2 -25 84.09 153.18 -2 2 25 49.4 66.89 -2 2 25 41.5 103.29 3 2 -25 90.19 74.99 3 2 -25 3.6 148.49 -3 -2 25 27.1 95.49 -3 -2 25 223.18 67.09 3 1 -25 -31.5 147.79 3 1 -25 411.46 92.09 -3 -1 25 464.15 88.29 -3 -1 25 508.85 98.69 3 0 -25 87.19 158.38 3 0 -25 7.5 79.49 -3 0 25 -58.89 90.39 3 -1 -25 301.57 165.78 -3 1 25 382.76 120.49 -3 1 25 622.84 97.29 3 -2 -25 111.09 67.79 -3 2 25 -81.09 96.39 -3 2 25 -56.69 61.59 4 3 -25 -159.38 173.88 4 3 -25 -1.6 74.79 -4 -3 25 46.6 65.39 -4 -3 25 -56.99 128.99 4 2 -25 -59.29 72.09 4 2 -25 82.99 141.59 -4 -2 25 60.59 63.29 4 1 -25 -13.1 68.99 4 1 -25 41.1 140.29 -4 -1 25 2.7 61.99 4 0 -25 -18.5 136.89 4 -1 -25 -51.69 65.89 -4 1 25 38.4 61.29 -4 1 25 -38.6 93.29 4 -2 -25 81.29 73.69 -4 2 25 17.2 63.69 -4 2 25 -12.5 93.99 4 -3 -25 -2.6 71.39 -4 3 25 -34.9 101.19 -4 3 25 29.2 69.79 5 3 -25 -42.7 149.79 5 3 -25 -34.8 68.99 -5 -3 25 97.69 102.69 -5 -3 25 33 64.29 5 2 -25 260.77 78.39 5 2 -25 233.08 145.59 -5 -2 25 84.19 95.49 -5 -2 25 258.97 72.99 5 1 -25 -108.59 147.99 5 1 -25 -23.2 68.79 -5 -1 25 -31.8 91.09 -5 -1 25 -21.5 60.29 5 0 -25 313.27 146.19 -5 0 25 432.26 109.49 5 -1 -25 -33.9 63.59 -5 1 25 -17.6 70.29 5 -2 -25 127.39 72.29 -5 2 25 264.57 100.69 -5 2 25 271.47 72.09 5 -3 -25 -35.4 62.39 -5 3 25 103.59 101.39 -5 3 25 85.89 67.79 6 3 -25 -23.4 156.78 -6 -3 25 18.8 63.79 -6 -3 25 90.69 99.49 6 2 -25 52.69 70.09 6 2 -25 -9.3 132.79 -6 -2 25 88.79 66.19 -6 -2 25 101.89 95.19 6 1 -25 -44.4 77.09 6 1 -25 -79.69 131.69 -6 -1 25 -12 88.99 -6 -1 25 14.2 60.89 -6 0 25 53.19 89.39 6 -1 -25 17.4 63.59 -6 1 25 -47 71.49 6 -2 -25 24.3 65.29 -6 2 25 75.19 67.29 -6 2 25 -16.4 92.59 6 -3 -25 81.89 64.69 -6 3 25 19.7 101.09 -6 3 25 32.5 71.29 7 3 -25 89.09 142.19 7 3 -25 138.49 66.99 -7 -3 25 238.08 72.49 -7 -3 25 251.77 111.69 7 2 -25 124.89 136.99 -7 -2 25 9.2 89.29 -7 -2 25 48.4 65.59 7 1 -25 386.36 94.39 -7 -1 25 374.36 109.39 -7 -1 25 499.25 90.29 -7 0 25 14.3 87.69 7 -1 -25 484.95 95.89 -7 1 25 449.46 96.99 -7 1 25 465.85 123.59 7 -2 -25 35.6 73.99 -7 2 25 32 68.39 -7 2 25 8.9 93.89 7 -3 -25 63.09 75.49 -7 3 25 276.07 78.59 -7 3 25 78.89 102.39 8 2 -25 11 53.09 -8 -2 25 -38 69.29 -8 -2 25 -41.4 90.99 -8 -1 25 -5.9 86.49 -8 -1 25 67.99 76.89 -8 0 25 1.8 88.29 -8 0 25 52.89 84.89 8 -1 -25 168.38 77.49 -8 1 25 53.29 103.19 -8 1 25 217.88 76.09 -8 1 25 217.08 103.39 8 -2 -25 -53.19 65.89 -8 2 25 52.79 91.79 -8 2 25 119.49 74.69 -8 2 25 16 89.99 9 2 -25 110.39 63.79 -9 -2 25 138.69 103.09 -9 -2 25 23.8 83.39 9 1 -25 83.59 60.79 -9 -1 25 37.7 88.59 -9 0 25 244.38 81.49 -9 0 25 186.38 96.79 -9 0 25 215.18 101.69 -9 1 25 157.18 97.29 -9 1 25 176.98 108.39 -9 1 25 122.49 79.79 9 -2 -25 273.57 74.69 -9 2 25 139.69 83.79 -9 2 25 101.69 108.19 -9 2 25 137.89 97.79 10 1 -25 -13.2 60.59 -10 -1 25 -52.69 88.89 -10 -1 25 -40.6 71.69 10 0 -25 42.7 62.69 -10 0 25 -54.39 90.49 -10 0 25 8.8 74.89 -10 1 25 -67.49 73.99 -10 1 25 -196.88 92.99 5 0 -26 -70.49 73.79 -5 0 26 -48.8 98.19 -5 0 26 21.8 68.19 6 0 -26 186.98 77.19 -6 0 26 99.29 99.99 -6 0 26 239.58 74.59 7 0 -26 42.9 75.89 -7 0 26 51.59 98.99 -7 0 26 -88.49 68.79 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 O9 Tb01 O8 63.77(11) 2 2 ? O9 Tb01 O5 84.29(11) 2 . ? O1 Tb01 O9 70.55(11) . 2 ? O1 Tb01 O2 64.47(11) . . ? O1 Tb01 O8 128.91(11) . 2 ? O1 Tb01 O7 75.11(11) . . ? O1 Tb01 O5 131.74(11) . . ? O2 Tb01 O9 73.27(11) . 2 ? O2 Tb01 O8 118.94(11) . 2 ? O2 Tb01 O5 69.17(12) . . ? O8 Tb01 O5 65.46(11) 2 . ? O7 Tb01 O9 81.70(11) . 2 ? O7 Tb01 O2 137.50(11) . . ? O7 Tb01 O8 76.86(11) . 2 ? O7 Tb01 O5 142.20(11) . . ? O4 Tb01 O9 136.82(12) . 2 ? O4 Tb01 O1 107.44(12) . . ? O4 Tb01 O2 67.99(12) . . ? O4 Tb01 O8 121.14(12) . 2 ? O4 Tb01 O7 140.90(12) . . ? O4 Tb01 O11 71.16(12) . . ? O4 Tb01 O5 64.86(12) . . ? O10 Tb01 O9 134.26(12) . 2 ? O10 Tb01 O1 140.52(12) . . ? O10 Tb01 O2 141.94(12) . . ? O10 Tb01 O8 71.55(11) . 2 ? O10 Tb01 O7 79.17(12) . . ? O10 Tb01 O4 75.54(13) . . ? O10 Tb01 O11 74.82(12) . . ? O10 Tb01 O5 86.07(12) . . ? O11 Tb01 O9 137.20(11) . 2 ? O11 Tb01 O1 69.55(11) . . ? O11 Tb01 O2 102.40(11) . . ? O11 Tb01 O8 138.62(11) . 2 ? O11 Tb01 O7 73.74(11) . . ? O11 Tb01 O5 135.17(12) . . ? O11 S2 C28 105.8(3) . . ? O11 S2 C27 106.5(3) . . ? C27 S2 C28 99.4(3) . . ? O10 S1 C26 103.4(3) . . ? O10 S1 C25 105.2(3) . . ? C25 S1 C26 98.9(3) . . ? C17 O9 Tb01 123.8(3) . 2_545 ? C1 O1 Tb01 122.6(3) . . ? C2 O2 Tb01 119.3(3) . . ? C18 O8 Tb01 120.4(3) . 2_545 ? C17 O7 Tb01 144.4(3) . . ? C9 O4 Tb01 122.2(3) . . ? C18 N3 H3 116.9 . . ? C18 N3 C19 126.1(4) . . ? C19 N3 H3 116.9 . . ? S1 O10 Tb01 134.6(2) . . ? S2 O11 Tb01 132.0(2) . . ? C10 O5 Tb01 115.5(3) . . ? C3 N1 H1 118(4) . . ? C2 N1 C3 126.8(5) . . ? C2 N1 H1 115(4) . . ? C10 N2 H2 116.9 . . ? C10 N2 C11 126.1(5) . . ? C11 N2 H2 116.9 . . ? O8 C18 N3 124.6(4) . . ? O8 C18 C17 118.4(4) . . ? N3 C18 C17 117.0(4) . . ? O9 C17 C18 113.2(4) . . ? O7 C17 O9 128.0(5) . . ? O7 C17 C18 118.7(5) . . ? C8 C3 N1 118.7(5) . . ? C8 C3 C4 119.2(5) . . ? C4 C3 N1 122.1(5) . . ? C24 C19 N3 119.4(5) . . ? C24 C19 C20 120.2(5) . . ? C20 C19 N3 120.3(5) . . ? O1 C1 C2 113.5(5) . . ? O3 C1 O1 128.5(5) . . ? O3 C1 C2 117.9(5) . . ? O2 C2 N1 123.8(5) . . ? O2 C2 C1 118.8(5) . . ? N1 C2 C1 117.4(5) . . ? H12A O12 H12B 104.5 . . ? C19 C24 H24 119.6 . . ? C19 C24 C23 120.8(6) . . ? C23 C24 H24 119.6 . . ? C3 C8 H8 119.9 . . ? C7 C8 C3 120.2(6) . . ? C7 C8 H8 119.9 . . ? O4 C9 C10 113.1(5) . . ? O6 C9 O4 129.0(6) . . ? O6 C9 C10 117.9(5) . . ? C8 C7 H7 119.8 . . ? C6 C7 C8 120.5(6) . . ? C6 C7 H7 119.8 . . ? C3 C4 H4 120.6 . . ? C5 C4 C3 118.8(6) . . ? C5 C4 H4 120.6 . . ? O5 C10 N2 124.8(5) . . ? O5 C10 C9 120.1(5) . . ? N2 C10 C9 115.1(5) . . ? C19 C20 H20 121.2 . . ? C21 C20 C19 117.5(6) . . ? C21 C20 H20 121.2 . . ? C7 C6 H6 120.5 . . ? C7 C6 C5 119.0(6) . . ? C5 C6 H6 120.5 . . ? C24 C23 H23 119.8 . . ? C22 C23 C24 120.3(6) . . ? C22 C23 H23 119.8 . . ? C16 C11 N2 120.2(4) . . ? C16 C11 C12 120.0 . . ? C12 C11 N2 119.6(4) . . ? C11 C16 H16 120.0 . . ? C11 C16 C15 120.0 . . ? C15 C16 H16 120.0 . . ? C16 C15 H15 120.0 . . ? C14 C15 C16 120.0 . . ? C14 C15 H15 120.0 . . ? C15 C14 H14 120.0 . . ? C13 C14 C15 120.0 . . ? C13 C14 H14 120.0 . . ? C14 C13 H13 120.0 . . ? C12 C13 C14 120.0 . . ? C12 C13 H13 120.0 . . ? C11 C12 H12 120.0 . . ? C13 C12 C11 120.0 . . ? C13 C12 H12 120.0 . . ? C4 C5 H5 118.9 . . ? C6 C5 C4 122.3(6) . . ? C6 C5 H5 118.9 . . ? S2 C28 H28A 109.5 . . ? S2 C28 H28B 109.5 . . ? S2 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C20 C21 H21 119.0 . . ? C22 C21 C20 122.0(6) . . ? C22 C21 H21 119.0 . . ? C23 C22 C21 119.2(6) . . ? C23 C22 H22 120.4 . . ? C21 C22 H22 120.4 . . ? S1 C26 H26A 109.5 . . ? S1 C26 H26B 109.5 . . ? S1 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? S1 C25 H25A 109.5 . . ? S1 C25 H25B 109.5 . . ? S1 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? S2 C27 H27A 109.5 . . ? S2 C27 H27B 109.5 . . ? S2 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 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 Tb01 O9 2.497(3) 2 ? Tb01 O1 2.450(3) . ? Tb01 O2 2.493(3) . ? Tb01 O8 2.504(3) 2 ? Tb01 O7 2.454(3) . ? Tb01 O4 2.416(4) . ? Tb01 O10 2.380(3) . ? Tb01 O11 2.436(3) . ? Tb01 O5 2.532(3) . ? S2 O11 1.495(4) . ? S2 C28 1.771(6) . ? S2 C27 1.737(7) . ? S1 O10 1.511(4) . ? S1 C26 1.784(6) . ? S1 C25 1.741(7) . ? O9 C17 1.244(6) . ? O1 C1 1.254(6) . ? O2 C2 1.233(6) . ? O8 C18 1.244(5) . ? O7 C17 1.239(6) . ? O4 C9 1.257(6) . ? N3 H3 0.8600 . ? N3 C18 1.318(6) . ? N3 C19 1.429(6) . ? O5 C10 1.221(6) . ? N1 C3 1.413(7) . ? N1 C2 1.325(7) . ? N1 H1 0.74(4) . ? O3 C1 1.228(6) . ? O6 C9 1.222(7) . ? N2 H2 0.8600 . ? N2 C10 1.327(7) . ? N2 C11 1.411(6) . ? C18 C17 1.555(7) . ? C3 C8 1.390(7) . ? C3 C4 1.393(7) . ? C19 C24 1.367(7) . ? C19 C20 1.391(7) . ? C1 C2 1.535(7) . ? O12 H12A 0.8502 . ? O12 H12B 0.8500 . ? C24 H24 0.9300 . ? C24 C23 1.374(8) . ? C8 H8 0.9300 . ? C8 C7 1.378(8) . ? C9 C10 1.548(8) . ? C7 H7 0.9300 . ? C7 C6 1.370(8) . ? C4 H4 0.9300 . ? C4 C5 1.370(8) . ? C20 H20 0.9300 . ? C20 C21 1.383(8) . ? C6 H6 0.9300 . ? C6 C5 1.370(8) . ? C23 H23 0.9300 . ? C23 C22 1.353(8) . ? C11 C16 1.3900 . ? C11 C12 1.3900 . ? C16 H16 0.9300 . ? C16 C15 1.3900 . ? C15 H15 0.9300 . ? C15 C14 1.3900 . ? C14 H14 0.9300 . ? C14 C13 1.3900 . ? C13 H13 0.9300 . ? C13 C12 1.3900 . ? C12 H12 0.9300 . ? C5 H5 0.9300 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C21 H21 0.9300 . ? C21 C22 1.376(9) . ? C22 H22 0.9300 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N3 H3 O1 0.86 2.11 2.934(5) 159.1 . yes N2 H2 O6 0.86 2.30 2.685(6) 107.0 . yes N2 H2 O12 0.86 2.11 2.930(7) 159.3 2_655 yes C8 H8 O3 0.93 2.38 3.142(7) 139.1 3_666 yes C28 H28B O9 0.96 2.53 3.374(7) 147.3 2_545 yes N1 H1 O3 0.74(4) 2.26(5) 2.946(7) 155(5) 3_666 yes N1 H1 O3 0.74(4) 2.38(5) 2.728(6) 111(4) . yes 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 Tb01 O9 C17 O7 178.7(4) 2_545 . . . ? Tb01 O9 C17 C18 -2.6(6) 2_545 . . . ? Tb01 O1 C1 O3 167.1(5) . . . . ? Tb01 O1 C1 C2 -13.5(6) . . . . ? Tb01 O2 C2 N1 179.5(4) . . . . ? Tb01 O2 C2 C1 0.0(6) . . . . ? Tb01 O8 C18 N3 172.2(4) 2_545 . . . ? Tb01 O8 C18 C17 -6.9(6) 2_545 . . . ? Tb01 O7 C17 O9 -102.3(7) . . . . ? Tb01 O7 C17 C18 79.1(7) . . . . ? Tb01 O4 C9 O6 164.0(5) . . . . ? Tb01 O4 C9 C10 -17.3(6) . . . . ? Tb01 O5 C10 N2 -166.0(4) . . . . ? Tb01 O5 C10 C9 15.1(6) . . . . ? O1 C1 C2 O2 8.7(7) . . . . ? O1 C1 C2 N1 -170.9(5) . . . . ? O8 C18 C17 O9 6.3(6) . . . . ? O8 C18 C17 O7 -174.9(4) . . . . ? O4 C9 C10 O5 0.2(7) . . . . ? O4 C9 C10 N2 -178.7(5) . . . . ? N3 C18 C17 O9 -172.9(4) . . . . ? N3 C18 C17 O7 5.9(7) . . . . ? N3 C19 C24 C23 178.8(5) . . . . ? N3 C19 C20 C21 -178.6(5) . . . . ? N1 C3 C8 C7 178.6(5) . . . . ? N1 C3 C4 C5 179.6(6) . . . . ? O3 C1 C2 O2 -171.9(5) . . . . ? O3 C1 C2 N1 8.6(7) . . . . ? O6 C9 C10 O5 179.1(5) . . . . ? O6 C9 C10 N2 0.1(8) . . . . ? N2 C11 C16 C15 -175.4(4) . . . . ? N2 C11 C12 C13 175.5(4) . . . . ? C18 N3 C19 C24 143.0(5) . . . . ? C18 N3 C19 C20 -38.3(7) . . . . ? C3 N1 C2 O2 -1.0(9) . . . . ? C3 N1 C2 C1 178.5(5) . . . . ? C3 C8 C7 C6 1.5(9) . . . . ? C3 C4 C5 C6 2.4(10) . . . . ? C19 N3 C18 O8 -1.3(8) . . . . ? C19 N3 C18 C17 177.8(4) . . . . ? C19 C24 C23 C22 0.4(9) . . . . ? C19 C20 C21 C22 -0.7(9) . . . . ? C2 N1 C3 C8 148.8(5) . . . . ? C2 N1 C3 C4 -32.6(8) . . . . ? C24 C19 C20 C21 0.0(8) . . . . ? C24 C23 C22 C21 -1.1(9) . . . . ? C8 C3 C4 C5 -1.8(9) . . . . ? C8 C7 C6 C5 -1.0(9) . . . . ? C7 C6 C5 C4 -0.9(10) . . . . ? C4 C3 C8 C7 0.0(8) . . . . ? C10 N2 C11 C16 -40.1(7) . . . . ? C10 N2 C11 C12 144.5(5) . . . . ? C20 C19 C24 C23 0.2(8) . . . . ? C20 C21 C22 C23 1.3(10) . . . . ? C11 N2 C10 O5 -6.5(9) . . . . ? C11 N2 C10 C9 172.3(5) . . . . ? C11 C16 C15 C14 0.0 . . . . ? C16 C11 C12 C13 0.0 . . . . ? C16 C15 C14 C13 0.0 . . . . ? C15 C14 C13 C12 0.0 . . . . ? C14 C13 C12 C11 0.0 . . . . ? C12 C11 C16 C15 0.0 . . . . ? C28 S2 O11 Tb01 -162.8(3) . . . . ? C26 S1 O10 Tb01 -138.6(3) . . . . ? C25 S1 O10 Tb01 118.2(4) . . . . ? C27 S2 O11 Tb01 92.1(4) . . . . ? 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 0.032 0.380 0.598 15.9 0.2 ? 2 -0.032 0.620 0.402 15.9 0.0 ? 3 0.468 0.880 0.902 15.9 0.0 ? 4 0.532 0.120 0.098 15.9 0.2 ?