#------------------------------------------------------------------------------ #$Date: 2019-11-26 03:26:16 +0200 (Tue, 26 Nov 2019) $ #$Revision: 242508 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/13/25/4132542.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_4132542 loop_ _publ_author_name 'Jiang, Hao' 'Jia, Jiangtao' 'Shkurenko, Aleksander' 'Chen, Zhijie' 'Adil, Karim' 'Belmabkhout, Youssef' 'Weselinski, Lukasz J.' 'Assen, Ayalew H.' 'Xue, Dong-Xu' 'O'Keeffe, Michael' 'Eddaoudi, Mohamed' _publ_section_title ; Enriching the Reticular Chemistry Repertoire: Merged Nets Approach for the Rational Design of Intricate Mixed-Linker Metal-Organic Framework Platforms. ; _journal_issue 28 _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 8858 _journal_page_last 8867 _journal_paper_doi 10.1021/jacs.8b04745 _journal_volume 140 _journal_year 2018 _chemical_formula_moiety 'C80 H66 N12 O40 Tb6' _chemical_formula_sum 'C80 H66 N12 O40 Tb6' _chemical_formula_weight 2788.96 _space_group_crystal_system cubic _space_group_IT_number 227 _space_group_name_Hall '-F 4vw 2vw 3' _space_group_name_H-M_alt 'F d -3 m :2' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 16 _cell_length_a 38.985(5) _cell_length_b 38.985(5) _cell_length_c 38.985(5) _cell_measurement_reflns_used 7229 _cell_measurement_temperature 100.0(1) _cell_measurement_theta_max 26.84 _cell_measurement_theta_min 3.22 _cell_volume 59251(13) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_collection 'Bruker APEX2 v2009.3-0 (Bruker AXS Inc., 2009)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'DIAMOND (Crystal Impact GbR, 2009' _computing_publication_material 'PublCIF. Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_temperature 100.0(1) _diffrn_detector_area_resol_mean 8.3 _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'Bruker X8 PROSPECTOR APEX2 CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator mirrors _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0807 _diffrn_reflns_av_unetI/netI 0.0407 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 38191 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 32.047 _diffrn_reflns_theta_max 32.047 _diffrn_reflns_theta_min 3.206 _diffrn_source 'Incoatec I\ms' _exptl_absorpt_coefficient_mu 14.303 _exptl_absorpt_correction_T_max 0.7463 _exptl_absorpt_correction_T_min 0.5537 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1237 before and 0.0846 after correction. The Ratio of minimum to maximum transmission is 0.7419. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.251 _exptl_crystal_description octahedron _exptl_crystal_F_000 21440 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.150 _refine_diff_density_max 1.074 _refine_diff_density_min -0.459 _refine_diff_density_rms 0.104 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.753 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 113 _refine_ls_number_reflns 525 _refine_ls_number_restraints 100 _refine_ls_restrained_S_all 1.597 _refine_ls_R_factor_all 0.2036 _refine_ls_R_factor_gt 0.1386 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3723 _refine_ls_wR_factor_ref 0.4185 _reflns_Friedel_coverage 0.000 _reflns_number_gt 304 _reflns_number_total 525 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ja8b04745_si_003.cif _cod_data_source_block Tb_sph_MOF_1 _cod_original_cell_volume 59250(20) _cod_original_sg_symbol_H-M 'F d -3 m' _cod_database_code 4132542 _shelx_shelxl_version_number 2014/7 _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_min 0.162 _shelx_estimated_absorpt_t_max 0.223 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL KME_948 in Fd-3m CELL 1.54184 38.9848 38.9848 38.9848 90 90 90 ZERR 16 0.005 0.005 0.005 0 0 0 LATT 4 SYMM 0.75-X,0.25-Y,0.5+Z SYMM 0.25-X,0.5+Y,0.75-Z SYMM 0.5+X,0.75-Y,0.25-Z SYMM +Z,+X,+Y SYMM 0.5+Z,0.75-X,0.25-Y SYMM 0.75-Z,0.25-X,0.5+Y SYMM 0.25-Z,0.5+X,0.75-Y SYMM +Y,+Z,+X SYMM 0.25-Y,0.5+Z,0.75-X SYMM 0.5+Y,0.75-Z,0.25-X SYMM 0.75-Y,0.25-Z,0.5+X SYMM 0.75+Y,0.25+X,0.5-Z SYMM -Y,-X,-Z SYMM 0.25+Y,0.5-X,0.75+Z SYMM 0.5-Y,0.75+X,0.25+Z SYMM 0.75+X,0.25+Z,0.5-Y SYMM 0.5-X,0.75+Z,0.25+Y SYMM -X,-Z,-Y SYMM 0.25+X,0.5-Z,0.75+Y SYMM 0.75+Z,0.25+Y,0.5-X SYMM 0.25+Z,0.5-Y,0.75+X SYMM 0.5-Z,0.75+Y,0.25+X SYMM -Z,-Y,-X SFAC C H N O Tb UNIT 1280 1056 192 640 96 EQIV $1 1.25-Y,+Z,1.25-X EQIV $2 1.25-X,+Y,1.25-Z EQIV $3 1-Y,1-Z,1-X EQIV $4 +Y,1.25-Z,1.25-X EQIV $5 +Z,+X,+Y EQIV $6 +X,+Z,+Y EQIV $7 1.25-Y,1.25-X,+Z EQIV $8 1-Y,1-X,1-Z EQIV $9 1.25-Y,+X,1.25-Z EQIV $10 1.25-Z,+Y,1.25-X EQIV $11 0.5+Y,-0.5+X,+Z EQIV $12 1.25-Z,-0.5+X,0.75-Y EQIV $13 +Z,+Y,+X EQIV $14 1.25-Z,1.25-X,+Y EQIV $15 1-Z,1-X,1-Y EQIV $16 0.5+Y,0.75-Z,1.25-X EQIV $17 +Y,+X,+Z EQIV $18 1-Z,1-Y,1-X EQIV $19 1.25-X,1.25-Z,+Y EQIV $20 +X,0.75-Z,0.75-Y EQIV $21 +Y,+Z,+X EQIV $22 +Y,1.25-X,1.25-Z DFIX 1.23 0.01 O1L2 C1L2 DFIX 1.23 0.01 O2L2 C1L2 DFIX 1.5 0.01 C1L2 C2L2 DFIX 1.42 0.01 C5L2 N1L2 DFIX 1.39 0.01 C9L2 C10L C9L2 C10L_$16 DFIX 2.41 C10L C10L_$16 DFIX 2.41 C9L2 C9L2_$12 DFIX 2.41 C9L2 C9L2_$16 DFIX 1.5 0.01 C9L2 C8L2 DFIX 1.36 0.01 C8L2 N1L2 DFIX 1.23 0.01 C8L2 O3L2 DFIX 1.39 0.01 C2L2 C11L C12L C11L C5L2 C12L C5L2 C13L C14L C13L C2L2 C14L DFIX 2.41 0.01 C2L2 C12L DFIX 2.41 0.01 C11L C5L2 DFIX 2.41 0.01 C12L C13L DFIX 2.41 0.01 C5L2 C14L DFIX 2.41 0.01 C13L C2L2 DFIX 2.41 0.01 C11L C14L DFIX -0.85 0.01 O1W O1W_$13 DFIX 2.23 O1L2 O2L2 DFIX -2.3 0.01 Tb1 O4L2 DFIX 1.23 0.01 C1L1 O1L1 DFIX 1.23 0.01 C1L1 O2L1 DFIX 1.5 0.01 C1L1 C3L1 DFIX 1.39 0.01 C2L1 C3L1 DFIX 1.39 0.01 C3L1 C4L1 DFIX 1.39 0.01 C4L1 C5L1 DFIX 1.44 0.01 C5L1 N1L1 DFIX 1.32 0.01 N1L1 C6L1 DFIX 1.29 0.01 C6L1 N2L1 DFIX 1.39 0.01 N2L1 N2L1_$7 DFIX 2.78 C2L1 C5L1 DFIX 2.41 C2L1 C4L1 DFIX 2.41 C3L1 C3L1_$7 DFIX 2.41 C3L1 C5L1 DFIX 2.41 C4L1 C4L1_$7 DFIX 2.51 C5L1 C6L1 SADI 0.01 Tb1 O1H Tb2 O1H SADI O1L2 C2L2 O2L2 C2L2 SADI C3L2 C1L2 C7L2 C1L2 SADI N1L2 C4L2 N1L2 C6L2 SADI C8L2 C10L C8L2 C10L_$16 SADI 0.01 Tb1 O1W Tb2 O2W FLAT 0.02 O1L2 O2L2 C1L2 C2L2 FLAT 0.02 C1L2 C2L2 C3L2 C7L2 FLAT 0.02 C4L2 C5L2 C6L2 N1L2 FLAT 0.01 C9L2 C10L C9L2_$12 C10L_$12 C9L2_$16 C10L_$16 C8L2 FLAT 0.01 N1L2 C8L2 C9L2 O3L2 FLAT 0.01 C2L2 C11L C12L C5L2 C13L C14L FLAT 0.002 C2L1 C3L1 C3L1_$7 C4L1 C4L1_$7 C5L1 N1L1 C6L1 C6L1_$7 N2L1 N2L1_$7 FLAT 0.6 C6L1 C6L1_$7 N2L1 N2L1_$7 Tb1_$2 Tb1_$9 FLAT 0.01 O1L1 O2L1 C1L1 C3L1 SIMU 0.01 0.02 2 O1L2 O2L2 C1L2 C2L2 C3L2 C4L2 C5L2 C6L2 C7L2 N1L2 C8L2 = O3L2 C9L2 C10L C11L C12L C13L C14L EADP O1W O2W EADP O1L1 O2L1 C1L1 C2L1 C3L1 C4L1 C5L1 N1L1 C6L1 N2L1 SIZE 0.15 0.15 0.20 L.S. 11 PLAN 20 TEMP -173 FREE N1L2 C6L2 FREE N1L2 C4L2 FREE N1L2 H10L_$20 FREE C8L2 C10L_$16 FREE C8L2 C8L2_$10 FREE C8L2 C10L_$20 FREE C8L2 H10L_$20 FREE O3L2 N1L2_$10 FREE O3L2 O3L2_$10 FREE O3L2 C8L2_$10 FREE C9L2 C10L_$20 FREE C9L2 C9L2_$10 FREE C9L2 C9L2_$20 FREE C9L2 C10L_$10 FREE C9L2 C8L2_$10 FREE C9L2 H10L_$20 FREE C9L2 C8L2_$20 FREE C10L C10L_$20 FREE C10L C10L_$11 FREE C10L C10L_$16 FREE C10L C10L_$12 FREE C10L H10L_$20 FREE C10L C9L2_$20 FREE C10L C9L2_$10 FREE C10L C8L2_$20 FREE H10L H10L_$20 FREE C3L1 C3L1_$6 FREE C3L1 C1L1_$6 FREE C4L1 C3L1_$1 FREE C4L1 C3L1_$6 FREE C4L1 C4L1_$6 FREE C4L1 C4L1_$10 FREE C4L1 C2L1_$6 FREE C4L1 C2L1_$1 FREE C4L1 N1L1_$10 FREE C4L1 N1L1_$14 FREE C4L1 C5L1_$14 FREE C4L1 C5L1_$10 FREE C4L1 C5L1_$1 FREE C4L1 C5L1_$6 FREE C4L1 C6L1_$10 FREE C4L1 C5L1_$7 BIND C5L1 C4L1_$7 FREE C5L1 C5L1_$6 FREE C5L1 C5L1_$14 FREE C5L1 C5L1_$10 FREE C5L1 C5L1_$1 FREE C5L1 C5L1_$7 FREE C5L1 C3L1_$1 FREE C5L1 C3L1_$10 FREE C5L1 C2L1_$6 FREE C5L1 C2L1_$1 FREE C5L1 C2L1_$10 FREE C5L1 C2L1_$14 FREE C5L1 C4L1_$6 FREE C5L1 C4L1_$1 FREE C5L1 C4L1_$10 FREE C5L1 C4L1_$14 FREE N1L1 C3L1_$10 FREE N1L1 C3L1_$1 FREE N1L1 C1L1_$1 FREE N1L1 C1L1_$10 FREE N1L1 C4L1_$10 FREE N1L1 C4L1_$1 FREE C6L1 C1L1_$10 FREE C6L1 C1L1_$1 FREE C6L1 C2L1_$10 FREE C6L1 C2L1_$1 FREE C6L1 C3L1_$1 FREE C6L1 C2L1_$14 FREE C6L1 C2L1_$6 FREE C6L1 C4L1_$10 FREE C6L1 C3L1_$10 FREE C6L1 C6L1_$7 FREE C6L1 O1L1_$1 FREE C6L1 O1L1_$10 FREE C6L1 O2L1_$1 FREE C6L1 C4L1_$1 CONN 24 Tb1 BIND Tb1 O1H_$17 BIND Tb1 O1W BIND Tb1 O4L2 FREE Tb1 Tb1_$6 FREE Tb1 Tb1_$13 FREE Tb1 C1L1_$6 FREE Tb1 O1H_$21 FREE Tb1 O1H_$6 FREE Tb1 O1H_$13 FREE Tb1 O1H_$5 FREE Tb1 Tb1_$17 FREE Tb1 Tb1_$21 FREE Tb1 Tb1_$5 FREE Tb1 Tb1_$3 FREE Tb1 Tb1_$8 FREE Tb1 Tb1_$15 FREE Tb1 O2L1_$6 FREE Tb1 O2L1_$21 FREE Tb1 O2H_$6 FREE Tb1 O1L1_$6 FREE Tb1 N2L1_$14 FREE Tb1 O2L2_$8 FREE Tb1 O4L2_$13 FREE C2L1 C4L1_$14 FREE C2L1 C4L1_$6 FREE C2L1 C5L1_$1 FREE C2L1 C5L1_$10 FREE C2L1 C5L1_$14 FREE C2L1 C5L1_$6 FREE C1L1 C1L1_$6 BIND O2L1 Tb1_$6 FREE O2L1 N2L1_$14 FREE O2L1 C6L1_$14 FREE O1L1 N2L1_$14 FREE O1L1 O1L1_$6 FREE O1L1 O2L1_$6 FREE O1L1 C1L1_$6 FREE O1L1 C6L1_$14 FREE O1L1 C6L1_$10 FREE O1L1 N2L1_$10 FREE O1L1 N1L1_$10 FREE O1L1 N1L1_$14 FREE O2H O2H_$6 FREE O2H O4L2_$6 FREE O2H O4L2_$5 BIND O1H Tb1_$17 FREE O1H O1H_$6 FREE O1H O1H_$5 FREE O1H O1H_$21 BIND Tb2 O2W FREE Tb2 Tb1_$15 FREE Tb2 Tb1_$18 FREE Tb2 Tb1_$21 FREE Tb2 Tb1_$17 FREE Tb2 Tb1_$3 FREE Tb2 Tb1 FREE Tb2 Tb1_$6 FREE Tb2 Tb1_$13 FREE Tb2 Tb1_$5 FREE Tb2 N2L1_$10 FREE Tb2 N2L1_$14 FREE Tb2 N2L1_$4 FREE Tb2 N2L1_$19 FREE Tb2 N2L1_$22 FREE Tb2 N2L1_$2 FREE Tb2 O4L2_$13 FREE Tb2 O4L2_$5 FREE Tb2 O4L2_$21 FREE Tb2 O4L2_$6 FREE Tb2 O1L2_$21 FREE Tb2 O1L2_$6 FREE Tb2 O1L2_$13 FREE Tb2 O1L2_$5 FREE N2L1 C1L1_$1 FREE N2L1 C1L1_$10 FREE N2L1 Tb1_$10 FREE O1L2 C2L2 FREE O1L2 C1L2_$8 FREE O1L2 O4L2 FREE O1L2 O4L2_$13 FREE O2L2 C2L2 FREE O2L2 C1L2_$8 FREE O2L2 O1L2_$8 FREE O2L2 O4L2_$8 FREE O2L2 O4L2_$3 FREE O2L2 O2L2_$8 FREE C1L2 C1L2_$8 FREE C2L2 C1L2_$8 FREE C2L2 C2L2_$8 FREE C2L2 C11L_$8 FREE C2L2 C14L_$8 FREE C3L2 C1L2 FREE C3L2 C2L2_$8 FREE C3L2 C7L2_$8 FREE C3L2 C6L2_$8 FREE C3L2 C3L2_$8 FREE C4L2 C4L2_$8 FREE C4L2 C5L2_$16 FREE C4L2 C5L2_$8 FREE C5L2 C4L2_$8 FREE C5L2 C5L2_$8 FREE C5L2 C13L_$8 FREE C5L2 H4L2_$8 FREE C6L2 C3L2_$8 FREE C6L2 C4L2_$8 FREE C7L2 C1L2 FREE C7L2 C3L2_$8 FREE C7L2 C2L2_$8 FREE C7L2 C4L2_$8 FREE C7L2 H3L2_$8 FREE C13L C12L_$8 FREE C13L C13L_$8 FREE C13L C5L2_$8 FREE C11L C14L_$8 FREE C11L H14L_$8 FREE C14L C11L_$8 FREE C14L C12L_$8 FREE C14L C14L_$8 FREE C14L C2L2_$8 FREE C14L C13L_$8 FREE O4L2 C1L2_$8 FREE O4L2 C1L2 BOND $H LIST 4 fmap 2 acta OMIT 0 180 OMIT 1 1 1 OMIT 2 4 4 REM ######################### Tb6-cluster ######################## WGHT 0.200000 FVAR 0.05081 TB1 5 0.553035 0.481827 0.536743 10.33333 0.21183 TB2 5 0.550805 0.550805 0.465451 10.16667 0.18680 O1H 4 0.536371 0.536371 0.520926 10.16667 0.08736 O2H 4 0.556967 0.494256 0.482229 10.50000 0.16179 PART -1 O1W 4 0.597706 0.443715 0.582300 10.33333 0.36358 PART 0 O2W 4 0.597116 0.597116 0.430250 10.16667 0.36358 REM ########################## Ligand L1 ######################### O1L1 4 0.606007 0.513484 0.530836 10.33333 0.29994 O2L1 4 0.601817 0.562448 0.498020 10.33333 0.29994 C1L1 1 0.613355 0.541680 0.518790 10.33333 0.29994 C2L1 1 0.660309 0.589691 0.513522 10.16667 0.29994 PART -1 AFIX 43 H2L1 2 0.651551 0.598449 0.492536 10.16667 -1.20000 AFIX 0 PART 0 C3L1 1 0.644828 0.561428 0.528838 10.33333 0.29994 C4L1 1 0.657639 0.548605 0.559551 10.33333 0.29994 PART -1 AFIX 43 H4L1 2 0.647094 0.529303 0.570043 10.33333 -1.20000 AFIX 0 PART 0 C5L1 1 0.685935 0.564065 0.574931 10.16667 0.29994 N1L1 3 0.699208 0.550792 0.606736 10.16667 0.29994 C6L1 1 0.689331 0.524837 0.625998 10.33333 0.29994 PART -1 AFIX 43 H6L1 2 0.670253 0.511085 0.619616 10.33333 -1.20000 AFIX 0 PART 0 N2L1 3 0.706214 0.518592 0.653712 10.33333 0.29994 REM ########################## Ligand L2 ######################### O1L2 4 0.580680 0.423574 0.539821 10.33333 0.30165 O2L2 4 0.571041 0.415851 0.483665 10.33333 0.30408 PART -1 C1L2 1 0.583071 0.409017 0.512004 10.33333 0.30608 PART 0 AFIX 66 C2L2 1 0.604560 0.377092 0.512515 10.33333 0.31336 PART 1 C3L2 1 0.635611 0.376802 0.530037 10.16667 0.31530 AFIX 43 H3L2 2 0.643196 0.396798 0.541719 10.16667 -1.20000 AFIX 65 C4L2 1 0.655564 0.347256 0.530466 10.16667 0.31562 AFIX 43 H4L2 2 0.676786 0.347059 0.542442 10.16667 -1.20000 AFIX 65 PART 0 C5L2 1 0.644467 0.318000 0.513374 10.33333 0.31681 PART 1 C6L2 1 0.613416 0.318289 0.495852 10.16667 0.31486 AFIX 43 H6L2 2 0.605831 0.298293 0.484170 10.16667 -1.20000 AFIX 65 C7L2 1 0.593462 0.347834 0.495422 10.16667 0.31452 AFIX 43 H7L2 2 0.572240 0.348032 0.483447 10.16667 -1.20000 AFIX 0 PART 0 N1L2 3 0.664840 0.287857 0.513777 10.33333 0.32389 C8L2 1 0.681437 0.282034 0.543891 10.33333 0.33314 PART -1 O3L2 4 0.687566 0.288970 0.574101 10.33333 0.36757 PART 0 C9L2 1 0.703096 0.251493 0.535009 10.33333 0.32862 C10L 1 0.694896 0.231405 0.506719 10.33333 0.32609 AFIX 43 H10L 2 0.675559 0.237012 0.492990 10.33333 -1.20000 AFIX 0 PART 2 C12L 1 0.639879 0.336825 0.543327 10.16667 0.31559 AFIX 43 H12L 2 0.650371 0.329498 0.564064 10.16667 -1.20000 AFIX 0 C13L 1 0.629123 0.328676 0.482999 10.16667 0.31509 AFIX 43 H13L 2 0.632279 0.315790 0.462558 10.16667 -1.20000 AFIX 0 C11L 1 0.619907 0.366402 0.542891 10.16667 0.31507 AFIX 43 H11L 2 0.616757 0.379286 0.563333 10.16667 -1.20000 AFIX 0 C14L 1 0.609141 0.358252 0.482561 10.16667 0.31446 AFIX 43 H14L 2 0.598638 0.365569 0.461825 10.16667 -1.20000 AFIX 0 PART 0 O4L2 4 0.526504 0.453010 0.580671 10.33333 0.17215 HKLF 4 REM KME_948 in Fd-3m REM R1 = 0.1386 for 304 Fo > 4sig(Fo) and 0.2036 for all 525 data REM 113 parameters refined using 100 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.074, deepest hole -0.459, 1-sigma level 0.104 Q1 1 0.6250 0.6250 0.6250 10.04167 0.05 1.07 Q2 1 0.6250 0.6250 0.4062 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20.80 14.80 10 -6 -4 26.70 10.70 4 -10 -6 26.50 11.70 4 -10 -6 16.40 15.10 6 -4 -10 7.60 10.10 10 -8 4 1894.11 85.09 10 -8 4 1942.31 72.29 -4 -10 -8 1924.11 70.19 4 -10 8 2018.80 83.99 -4 -10 -8 1932.41 83.09 10 -8 -4 1987.00 72.09 8 -4 -10 2034.10 71.09 4 -10 -8 2053.49 85.29 4 -10 -8 1874.71 71.19 6 -10 0 1187.58 56.19 0 -6 -10 1123.09 44.00 6 -10 0 1202.78 47.80 0 -6 -10 1202.88 51.89 -2 -6 -10 723.63 30.20 2 -6 10 723.53 35.50 -2 -6 -10 690.93 34.30 6 -10 2 712.53 40.30 6 -10 2 650.83 34.20 2 -6 -10 706.53 30.40 10 -2 -6 728.83 30.60 6 -10 -2 661.03 33.90 6 -10 -2 711.13 41.30 -4 -6 -10 29.80 10.00 -4 -6 -10 8.60 9.30 6 -10 4 9.30 14.20 4 -6 10 12.50 11.60 6 -10 -4 31.10 15.40 4 -6 -10 27.70 10.70 10 -4 -6 35.40 10.80 6 -10 -4 8.00 11.90 -6 -10 -6 9.40 14.10 6 -6 10 6.10 12.10 -6 -6 -10 8.50 9.90 6 -10 6 1.90 14.70 6 -10 -6 4.90 11.90 6 -10 -6 16.50 16.60 6 -6 -10 13.30 11.10 10 -6 -6 -8.20 11.00 -6 -10 -8 1911.21 80.89 6 -10 8 1956.20 81.79 8 -6 10 1866.61 79.39 10 -8 6 1880.61 83.29 -6 -10 -8 1868.61 67.69 -8 -6 -10 1903.01 77.69 6 -10 -8 1928.61 70.79 6 -10 -8 1918.41 83.09 10 -8 -6 1835.32 69.89 8 -6 -10 1806.72 68.69 0 -8 -10 -2.20 10.40 8 -10 0 -19.10 15.10 8 -10 0 -13.60 12.10 0 -8 -10 -19.80 12.20 0 -8 10 -37.60 14.10 8 -10 2 583.84 38.70 2 -8 10 553.44 33.70 8 -10 2 564.44 32.30 -2 -8 -10 681.03 29.50 10 -2 -8 548.75 27.80 8 -10 -2 588.94 32.00 2 -8 -10 577.04 29.50 8 -10 -2 560.94 39.80 2 -8 -10 704.83 37.20 8 -10 4 1976.60 84.89 -4 -8 -10 1905.71 68.89 8 -10 4 1969.10 72.69 4 -8 10 1965.00 81.69 -4 -8 -10 1947.21 80.79 10 -4 -8 2007.10 70.49 8 -10 -4 1899.21 71.39 8 -10 -4 1899.51 85.29 4 -8 -10 1939.91 70.49 8 -10 6 1991.60 86.09 6 -8 10 2071.19 83.19 -6 -8 -10 1970.70 81.59 -6 -8 -10 1850.01 69.29 8 -10 -6 1892.61 86.19 6 -8 -10 1872.81 71.69 10 -6 -8 1975.60 71.69 8 -10 -6 2014.80 73.09 10 -8 8 2241.58 98.19 8 -8 10 2420.66 97.59 -8 -10 -8 2335.47 96.99 -8 -8 -10 2232.38 95.19 8 -10 8 2341.17 99.09 8 -10 -8 2255.57 84.99 8 -8 -10 2389.16 84.39 10 -8 -8 2339.57 84.09 0 -10 10 55.59 17.90 10 -10 0 46.20 16.80 0 -10 -10 43.90 16.50 0 -10 -10 41.60 12.80 10 -10 0 37.60 15.00 -2 -10 -10 616.14 30.20 -2 -10 -10 595.74 37.50 10 -10 2 643.14 41.60 10 -10 2 619.24 33.70 2 -10 10 633.64 38.20 2 -10 -10 687.63 39.30 2 -10 -10 617.24 31.60 10 -10 -2 600.04 42.80 10 -10 -2 609.84 33.60 -4 -10 -10 16.20 14.70 10 -10 4 2.60 14.50 4 -10 10 16.90 16.50 10 -10 4 1.20 18.50 -4 -10 -10 -2.80 12.00 4 -10 -10 7.40 12.40 10 -10 -4 -2.30 13.90 4 -10 -10 7.20 16.50 10 -4 -10 -2.80 11.60 -6 -10 -10 9.00 11.50 10 -10 6 3.00 19.70 -6 -10 -10 -9.60 15.10 10 -10 6 32.80 16.10 6 -10 10 24.20 16.80 10 -6 -10 7.10 13.00 6 -10 -10 28.70 13.70 10 -10 -6 -12.80 13.90 8 -10 10 177.38 22.50 -8 -10 -10 174.88 19.40 10 -10 8 315.67 34.30 -8 -10 -10 187.08 18.80 10 -8 -10 172.38 18.60 10 -10 -8 170.78 19.40 8 -10 -10 184.08 19.10 10 -10 10 617.54 43.20 -10 -10 -10 630.44 40.40 10 -10 -10 746.13 37.20 -1 -11 -1 1209.98 54.99 1 -11 1 1176.08 55.49 -1 1 11 1205.18 49.99 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43.70 14.00 7 -11 -3 38.40 17.50 11 -3 -7 43.00 11.20 -5 -7 -11 995.90 45.50 7 -11 5 1013.80 51.89 -7 -11 -5 1002.30 49.50 5 -7 11 1085.49 48.10 11 -5 -7 987.20 41.60 5 -7 -11 995.20 42.60 7 -11 -5 1031.00 44.60 7 -11 -5 963.50 51.49 7 -11 7 2090.79 91.19 7 -7 11 2168.48 88.79 -7 -11 -7 2080.39 90.19 -7 -7 -11 2091.39 86.89 -7 -11 -7 2073.19 75.29 7 -11 -7 2080.39 93.59 11 -7 -7 2218.28 77.79 7 -7 -11 2161.28 77.89 7 -11 -7 2191.88 79.29 -7 -11 -9 8.90 16.20 7 -11 9 -2.20 18.80 11 -9 7 41.20 20.00 -9 -7 -11 25.20 12.00 -7 -11 -9 13.00 12.10 11 -9 -7 20.00 14.60 9 -7 -11 2.80 13.90 7 -11 -9 28.70 19.70 7 -11 -9 38.80 15.20 -1 -9 -11 363.56 25.00 9 -11 1 304.67 33.90 -1 -9 -11 344.87 28.60 1 -9 11 356.36 29.60 9 -11 1 332.27 25.60 1 -9 -11 332.37 24.10 1 -9 -11 354.16 30.50 9 -11 -1 409.96 36.40 9 -11 -1 359.16 28.20 -1 -9 11 353.26 32.10 -3 -9 -11 142.69 16.50 9 -11 3 129.59 21.30 3 -9 11 142.89 18.20 -3 -9 -11 150.38 14.60 9 -11 3 139.79 17.90 9 -11 -3 132.49 21.60 3 -9 -11 138.89 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-9 18.20 32.60 1 -25 9 11.20 38.10 1 -25 -9 9.90 32.60 -1 -25 9 -9.60 38.70 -3 -25 -1 8.10 31.50 3 -25 1 -35.20 31.00 -3 -25 -1 3.40 35.20 3 -25 -1 -27.40 31.10 -3 -25 1 -24.30 31.30 -3 -25 -3 23.60 30.90 3 -25 3 -0.20 32.80 -3 -25 -3 5.20 35.40 -3 -25 3 36.70 34.20 3 -25 -3 16.60 31.80 3 -25 5 3.40 34.40 -3 -25 -5 -1.10 30.50 -3 -25 -5 30.90 36.60 3 -25 -5 23.00 32.50 -3 -25 5 31.50 35.50 -3 -25 -7 58.19 32.00 3 -25 7 6.00 35.90 3 -25 -7 1.70 33.20 -3 -25 7 5.60 37.20 3 -25 9 -36.20 36.40 -3 -25 -9 20.40 31.60 3 -25 -9 0.90 33.30 -3 -25 9 -41.50 38.90 -5 -25 -1 -19.40 30.30 5 -25 1 -24.70 32.10 5 -25 -1 -51.89 31.20 -5 -25 1 3.50 31.40 -5 -25 -3 -10.40 30.50 5 -25 3 13.00 32.80 5 -25 -3 6.20 32.30 -5 -25 3 68.69 34.40 -5 -25 -5 30.00 29.60 5 -25 5 15.80 34.00 5 -25 -5 4.00 33.30 -5 -25 5 21.10 36.50 -5 -25 -7 21.00 30.00 5 -25 7 10.80 35.50 -5 -25 7 -2.60 38.20 5 -25 -7 -24.50 33.90 7 -25 1 -32.00 31.40 7 -25 -1 -22.50 32.00 7 -25 3 18.90 33.50 7 -25 -3 -52.39 31.60 -7 -25 3 32.20 33.20 7 -25 5 -22.60 33.60 7 -25 -5 -8.00 33.60 -7 -25 5 6.90 35.70 9 -25 1 -3.40 33.20 9 -25 -1 -8.80 33.20 9 -25 3 -18.70 33.20 9 -25 -3 -42.10 32.60 0 -26 0 -21.50 32.90 0 -26 2 62.79 34.50 0 -26 -2 -14.10 32.20 0 -26 4 -16.60 34.30 0 -26 -4 -20.30 32.60 0 -26 6 -9.70 36.40 0 -26 -6 39.20 34.60 -2 -26 0 9.30 33.30 2 -26 0 11.70 33.30 2 -26 2 29.20 33.80 -2 -26 -2 18.20 32.80 2 -26 -2 -12.30 32.40 -2 -26 2 5.20 33.80 2 -26 4 6.60 34.70 -2 -26 -4 1.20 32.90 2 -26 -4 12.20 33.80 -2 -26 4 31.60 36.20 -2 -26 -6 -23.20 33.20 2 -26 6 -30.20 36.50 -2 -26 6 6.70 37.80 2 -26 -6 -25.90 33.50 -4 -26 0 -8.70 33.30 4 -26 0 1.70 33.70 -4 -26 -2 34.30 32.50 4 -26 2 -26.00 33.40 -4 -26 2 14.60 34.20 4 -26 -2 -39.90 32.10 4 -26 4 -40.80 34.40 -4 -26 -4 7.30 31.30 4 -26 -4 -5.70 34.00 -4 -26 4 6.60 35.60 -6 -26 0 -13.10 32.50 6 -26 0 -2.50 33.00 6 -26 2 -4.60 33.90 6 -26 -2 -17.70 33.00 -6 -26 2 94.69 35.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 68256 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+3/4, -y+1/4, z+1/2' '-x+1/4, y+1/2, -z+3/4' 'x+1/2, -y+3/4, -z+1/4' 'z, x, y' 'z+1/2, -x+3/4, -y+1/4' '-z+3/4, -x+1/4, y+1/2' '-z+1/4, x+1/2, -y+3/4' 'y, z, x' '-y+1/4, z+1/2, -x+3/4' 'y+1/2, -z+3/4, -x+1/4' '-y+3/4, -z+1/4, x+1/2' 'y+3/4, x+1/4, -z+1/2' '-y, -x, -z' 'y+1/4, -x+1/2, z+3/4' '-y+1/2, x+3/4, z+1/4' 'x+3/4, z+1/4, -y+1/2' '-x+1/2, z+3/4, y+1/4' '-x, -z, -y' 'x+1/4, -z+1/2, y+3/4' 'z+3/4, y+1/4, -x+1/2' 'z+1/4, -y+1/2, x+3/4' '-z+1/2, y+3/4, x+1/4' '-z, -y, -x' 'x, y+1/2, z+1/2' '-x+3/4, -y+3/4, z+1' '-x+1/4, y+1, -z+5/4' 'x+1/2, -y+5/4, -z+3/4' 'z, x+1/2, y+1/2' 'z+1/2, -x+5/4, -y+3/4' '-z+3/4, -x+3/4, y+1' '-z+1/4, x+1, -y+5/4' 'y, z+1/2, x+1/2' '-y+1/4, z+1, -x+5/4' 'y+1/2, -z+5/4, -x+3/4' '-y+3/4, -z+3/4, x+1' 'y+3/4, x+3/4, -z+1' '-y, -x+1/2, -z+1/2' 'y+1/4, -x+1, z+5/4' '-y+1/2, x+5/4, z+3/4' 'x+3/4, z+3/4, -y+1' '-x+1/2, z+5/4, y+3/4' '-x, -z+1/2, -y+1/2' 'x+1/4, -z+1, y+5/4' 'z+3/4, y+3/4, -x+1' 'z+1/4, -y+1, x+5/4' '-z+1/2, y+5/4, x+3/4' '-z, -y+1/2, -x+1/2' 'x+1/2, y, z+1/2' '-x+5/4, -y+1/4, z+1' '-x+3/4, y+1/2, -z+5/4' 'x+1, -y+3/4, -z+3/4' 'z+1/2, x, y+1/2' 'z+1, -x+3/4, -y+3/4' '-z+5/4, -x+1/4, y+1' '-z+3/4, x+1/2, -y+5/4' 'y+1/2, z, x+1/2' '-y+3/4, z+1/2, -x+5/4' 'y+1, -z+3/4, -x+3/4' '-y+5/4, -z+1/4, x+1' 'y+5/4, x+1/4, -z+1' '-y+1/2, -x, -z+1/2' 'y+3/4, -x+1/2, z+5/4' '-y+1, x+3/4, z+3/4' 'x+5/4, z+1/4, -y+1' '-x+1, z+3/4, y+3/4' '-x+1/2, -z, -y+1/2' 'x+3/4, -z+1/2, y+5/4' 'z+5/4, y+1/4, -x+1' 'z+3/4, -y+1/2, x+5/4' '-z+1, y+3/4, x+3/4' '-z+1/2, -y, -x+1/2' 'x+1/2, y+1/2, z' '-x+5/4, -y+3/4, z+1/2' '-x+3/4, y+1, -z+3/4' 'x+1, -y+5/4, -z+1/4' 'z+1/2, x+1/2, y' 'z+1, -x+5/4, -y+1/4' '-z+5/4, -x+3/4, y+1/2' '-z+3/4, x+1, -y+3/4' 'y+1/2, z+1/2, x' '-y+3/4, z+1, -x+3/4' 'y+1, -z+5/4, -x+1/4' '-y+5/4, -z+3/4, x+1/2' 'y+5/4, x+3/4, -z+1/2' '-y+1/2, -x+1/2, -z' 'y+3/4, -x+1, z+3/4' '-y+1, x+5/4, z+1/4' 'x+5/4, z+3/4, -y+1/2' '-x+1, z+5/4, y+1/4' '-x+1/2, -z+1/2, -y' 'x+3/4, -z+1, y+3/4' 'z+5/4, y+3/4, -x+1/2' 'z+3/4, -y+1, x+3/4' '-z+1, y+5/4, x+1/4' '-z+1/2, -y+1/2, -x' '-x, -y, -z' 'x-3/4, y-1/4, -z-1/2' 'x-1/4, -y-1/2, z-3/4' '-x-1/2, y-3/4, z-1/4' '-z, -x, -y' '-z-1/2, x-3/4, y-1/4' 'z-3/4, x-1/4, -y-1/2' 'z-1/4, -x-1/2, y-3/4' '-y, -z, -x' 'y-1/4, -z-1/2, x-3/4' '-y-1/2, z-3/4, x-1/4' 'y-3/4, z-1/4, -x-1/2' '-y-3/4, -x-1/4, z-1/2' 'y, x, z' '-y-1/4, x-1/2, -z-3/4' 'y-1/2, -x-3/4, -z-1/4' '-x-3/4, -z-1/4, y-1/2' 'x-1/2, -z-3/4, -y-1/4' 'x, z, y' '-x-1/4, z-1/2, -y-3/4' '-z-3/4, -y-1/4, x-1/2' '-z-1/4, y-1/2, -x-3/4' 'z-1/2, -y-3/4, -x-1/4' 'z, y, x' '-x, -y+1/2, -z+1/2' 'x-3/4, y+1/4, -z' 'x-1/4, -y, z-1/4' '-x-1/2, y-1/4, z+1/4' '-z, -x+1/2, -y+1/2' '-z-1/2, x-1/4, y+1/4' 'z-3/4, x+1/4, -y' 'z-1/4, -x, y-1/4' '-y, -z+1/2, -x+1/2' 'y-1/4, -z, x-1/4' '-y-1/2, z-1/4, x+1/4' 'y-3/4, z+1/4, -x' '-y-3/4, -x+1/4, z' 'y, x+1/2, z+1/2' '-y-1/4, x, -z-1/4' 'y-1/2, -x-1/4, -z+1/4' '-x-3/4, -z+1/4, y' 'x-1/2, -z-1/4, -y+1/4' 'x, z+1/2, y+1/2' '-x-1/4, z, -y-1/4' '-z-3/4, -y+1/4, x' '-z-1/4, y, -x-1/4' 'z-1/2, -y-1/4, -x+1/4' 'z, y+1/2, x+1/2' '-x+1/2, -y, -z+1/2' 'x-1/4, y-1/4, -z' 'x+1/4, -y-1/2, z-1/4' '-x, y-3/4, z+1/4' '-z+1/2, -x, -y+1/2' '-z, x-3/4, y+1/4' 'z-1/4, x-1/4, -y' 'z+1/4, -x-1/2, y-1/4' '-y+1/2, -z, -x+1/2' 'y+1/4, -z-1/2, x-1/4' '-y, z-3/4, x+1/4' 'y-1/4, z-1/4, -x' '-y-1/4, -x-1/4, z' 'y+1/2, x, z+1/2' '-y+1/4, x-1/2, -z-1/4' 'y, -x-3/4, -z+1/4' '-x-1/4, -z-1/4, y' 'x, -z-3/4, -y+1/4' 'x+1/2, z, y+1/2' '-x+1/4, z-1/2, -y-1/4' '-z-1/4, -y-1/4, x' '-z+1/4, y-1/2, -x-1/4' 'z, -y-3/4, -x+1/4' 'z+1/2, y, x+1/2' '-x+1/2, -y+1/2, -z' 'x-1/4, y+1/4, -z-1/2' 'x+1/4, -y, z-3/4' '-x, y-1/4, z-1/4' '-z+1/2, -x+1/2, -y' '-z, x-1/4, y-1/4' 'z-1/4, x+1/4, -y-1/2' 'z+1/4, -x, y-3/4' '-y+1/2, -z+1/2, -x' 'y+1/4, -z, x-3/4' '-y, z-1/4, x-1/4' 'y-1/4, z+1/4, -x-1/2' '-y-1/4, -x+1/4, z-1/2' 'y+1/2, x+1/2, z' '-y+1/4, x, -z-3/4' 'y, -x-1/4, -z-1/4' '-x-1/4, -z+1/4, y-1/2' 'x, -z-1/4, -y-1/4' 'x+1/2, z+1/2, y' '-x+1/4, z, -y-3/4' '-z-1/4, -y+1/4, x-1/2' '-z+1/4, y, -x-3/4' 'z, -y-1/4, -x-1/4' 'z+1/2, y+1/2, x' 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 Tb1 Tb 0.5530(2) 0.4818(3) 0.5367(3) 0.212(8) Uiso 0.3333 1 d D . P . . Tb2 Tb 0.5508(3) 0.5508(3) 0.4655(4) 0.187(9) Uiso 0.3333 2 d DS . P . . O1H O 0.5364(7) 0.5364(7) 0.5209(7) 0.09(2) Uiso 0.3333 2 d DS . P . . O2H O 0.5570(8) 0.4943(12) 0.4822(12) 0.162(18) Uiso 0.5 1 d . . P . . O1W O 0.5977(16) 0.444(3) 0.5823(16) 0.36(4) Uiso 0.3333 1 d D . P A -1 O2W O 0.597(2) 0.597(2) 0.430(6) 0.36(4) Uiso 0.3333 2 d DS . P A . O1L1 O 0.606(2) 0.5135(17) 0.531(2) 0.300(19) Uiso 0.3333 1 d D . P A . O2L1 O 0.602(2) 0.562(2) 0.498(2) 0.300(19) Uiso 0.3333 1 d D . P . . C1L1 C 0.6134(7) 0.5417(14) 0.5188(14) 0.300(19) Uiso 0.3333 1 d D . P . . C2L1 C 0.66031(6) 0.58969(6) 0.51352(14) 0.300(19) Uiso 0.3333 2 d DS . P . . H2L1 H 0.6516 0.5984 0.4925 0.360 Uiso 0.1667 1 calc R U P A -1 C3L1 C 0.64483(10) 0.56143(10) 0.52884(12) 0.300(19) Uiso 0.3333 1 d D . P . . C4L1 C 0.6576(2) 0.5486(2) 0.5596(3) 0.300(19) Uiso 0.3333 1 d D . P . . H4L1 H 0.6471 0.5293 0.5700 0.360 Uiso 0.3333 1 calc R U P A -1 C5L1 C 0.6859(2) 0.5641(2) 0.5749(4) 0.300(19) Uiso 0.3333 2 d DS . P A . N1L1 N 0.6992(3) 0.5508(3) 0.6067(5) 0.300(19) Uiso 0.3333 2 d DS . P . . C6L1 C 0.6893(8) 0.5248(5) 0.6260(7) 0.300(19) Uiso 0.3333 1 d D . P A . H6L1 H 0.6703 0.5111 0.6196 0.360 Uiso 0.3333 1 calc R U P B -1 N2L1 N 0.7062(5) 0.5186(5) 0.6537(9) 0.300(19) Uiso 0.3333 1 d D . P . . O1L2 O 0.581(2) 0.4236(17) 0.5398(17) 0.30(2) Uiso 0.3333 1 d D U P . . O2L2 O 0.571(2) 0.4159(18) 0.4837(18) 0.30(2) Uiso 0.3333 1 d D U P . . C1L2 C 0.5831(13) 0.4090(13) 0.5120(15) 0.31(2) Uiso 0.3333 1 d D U P . -1 C2L2 C 0.6046(10) 0.3771(11) 0.5125(11) 0.31(2) Uiso 0.3333 1 d DG U P . . C3L2 C 0.6356(16) 0.3768(14) 0.530(2) 0.32(2) Uiso 0.1667 1 d DG U P . 1 H3L2 H 0.6432 0.3968 0.5417 0.378 Uiso 0.1667 1 calc R U P . 1 C4L2 C 0.6556(15) 0.3473(15) 0.530(2) 0.32(2) Uiso 0.1667 1 d DG U P . 1 H4L2 H 0.6768 0.3471 0.5424 0.379 Uiso 0.1667 1 calc R U P . 1 C5L2 C 0.6445(11) 0.3180(11) 0.5134(11) 0.32(2) Uiso 0.3333 1 d DG U P . . C6L2 C 0.6134(17) 0.3183(13) 0.496(2) 0.31(2) Uiso 0.1667 1 d DG U P . 1 H6L2 H 0.6058 0.2983 0.4842 0.378 Uiso 0.1667 1 calc R U P . 1 C7L2 C 0.5935(16) 0.3478(14) 0.495(2) 0.31(2) Uiso 0.1667 1 d DG U P . 1 H7L2 H 0.5722 0.3480 0.4834 0.377 Uiso 0.1667 1 calc R U P . 1 N1L2 N 0.6648(15) 0.2879(13) 0.5138(15) 0.32(2) Uiso 0.3333 1 d D U P . . C8L2 C 0.6814(10) 0.2820(6) 0.5439(13) 0.33(2) Uiso 0.3333 1 d D U P . . O3L2 O 0.688(2) 0.289(2) 0.5741(14) 0.37(3) Uiso 0.3333 1 d D U P C -1 C9L2 C 0.7031(6) 0.2515(5) 0.5350(8) 0.33(2) Uiso 0.3333 1 d D U P . . C10L C 0.6949(5) 0.2314(7) 0.5067(7) 0.33(3) Uiso 0.3333 1 d D U P . . H10L H 0.6756 0.2370 0.4930 0.391 Uiso 0.3333 1 calc R U P . . C12L C 0.6399(14) 0.3368(14) 0.5433(11) 0.32(2) Uiso 0.1667 1 d D U P . 2 H12L H 0.6504 0.3295 0.5641 0.379 Uiso 0.1667 1 calc R U P . 2 C13L C 0.6291(19) 0.3287(15) 0.4830(11) 0.32(2) Uiso 0.1667 1 d D U P . 2 H13L H 0.6323 0.3158 0.4626 0.378 Uiso 0.1667 1 calc R U P . 2 C11L C 0.6199(14) 0.3664(14) 0.5429(11) 0.32(2) Uiso 0.1667 1 d D U P . 2 H11L H 0.6168 0.3793 0.5633 0.378 Uiso 0.1667 1 calc R U P . 2 C14L C 0.6091(18) 0.3583(16) 0.4826(11) 0.31(2) Uiso 0.1667 1 d D U P . 2 H14L H 0.5986 0.3656 0.4618 0.377 Uiso 0.1667 1 calc R U P . 2 O4L2 O 0.5265(16) 0.4530(16) 0.5807(12) 0.17(3) Uiso 0.3333 1 d D . P . . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Tb Tb -9.1472 9.1891 '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 Tb2 Tb1 O2H 143.6(15) 9 . Tb2 Tb1 N2L1 118.9(15) 9 190_657 O2H Tb1 N2L1 85.7(12) . 190_657 Tb2 Tb1 O4L2 26(2) 9 . O2H Tb1 O4L2 150.0(19) . . N2L1 Tb1 O4L2 124.3(17) 190_657 . Tb2 Tb1 O1H 147.1(13) 9 . O2H Tb1 O1H 63.6(14) . . N2L1 Tb1 O1H 69.7(12) 190_657 . O4L2 Tb1 O1H 121.6(18) . . Tb2 Tb1 O1H 147.1(13) 9 110 O2H Tb1 O1H 63.6(14) . 110 N2L1 Tb1 O1H 69.7(12) 190_657 110 O4L2 Tb1 O1H 121.6(18) . 110 O1H Tb1 O1H 0(3) . 110 Tb2 Tb1 O2H 77.8(16) 9 101_666 O2H Tb1 O2H 71.7(11) . 101_666 N2L1 Tb1 O2H 155.5(17) 190_657 101_666 O4L2 Tb1 O2H 79(2) . 101_666 O1H Tb1 O2H 106.7(14) . 101_666 O1H Tb1 O2H 106.7(14) 110 101_666 Tb2 Tb1 O1L1 122(2) 9 . O2H Tb1 O1L1 75(2) . . N2L1 Tb1 O1L1 16(2) 190_657 . O4L2 Tb1 O1L1 135(3) . . O1H Tb1 O1L1 75.2(18) . . O1H Tb1 O1L1 75.2(18) 110 . O2H Tb1 O1L1 140(2) 101_666 . Tb2 Tb1 O2H 72.4(16) 9 9 O2H Tb1 O2H 112.4(16) . 9 N2L1 Tb1 O2H 132.1(13) 190_657 9 O4L2 Tb1 O2H 48.2(18) . 9 O1H Tb1 O2H 79.3(13) . 9 O1H Tb1 O2H 79.3(13) 110 9 O2H Tb1 O2H 67.8(13) 101_666 9 O1L1 Tb1 O2H 147(2) . 9 Tb2 Tb1 O2H 70.0(17) 9 14_666 O2H Tb1 O2H 84.1(17) . 14_666 N2L1 Tb1 O2H 169.8(13) 190_657 14_666 O4L2 Tb1 O2H 65.9(19) . 14_666 O1H Tb1 O2H 105.7(14) . 14_666 O1H Tb1 O2H 105.7(14) 110 14_666 O2H Tb1 O2H 15(3) 101_666 14_666 O1L1 Tb1 O2H 156(2) . 14_666 O2H Tb1 O2H 53(2) 9 14_666 Tb2 Tb1 O1L2 48.1(18) 9 . O2H Tb1 O1L2 102.5(18) . . N2L1 Tb1 O1L2 104(2) 190_657 . O4L2 Tb1 O1L2 73(3) . . O1H Tb1 O1L2 164.8(18) . . O1H Tb1 O1L2 164.8(18) 110 . O2H Tb1 O1L2 72(2) 101_666 . O1L1 Tb1 O1L2 96(3) . . O2H Tb1 O1L2 113(2) 9 . O2H Tb1 O1L2 78(2) 14_666 . Tb2 Tb1 N2L1 80.4(14) 9 27_645 O2H Tb1 N2L1 135.6(13) . 27_645 N2L1 Tb1 N2L1 70.2(13) 190_657 27_645 O4L2 Tb1 N2L1 64.3(18) . 27_645 O1H Tb1 N2L1 73.1(9) . 27_645 O1H Tb1 N2L1 73.1(9) 110 27_645 O2H Tb1 N2L1 133.3(16) 101_666 27_645 O1L1 Tb1 N2L1 85.8(19) . 27_645 O2H Tb1 N2L1 66.3(10) 9 27_645 O2H Tb1 N2L1 117.9(14) 14_666 27_645 O1L2 Tb1 N2L1 119.1(16) . 27_645 Tb2 Tb1 O1L2 6(2) 9 120 O2H Tb1 O1L2 140(2) . 120 N2L1 Tb1 O1L2 124.5(17) 190_657 120 O4L2 Tb1 O1L2 25(2) . 120 O1H Tb1 O1L2 146.3(17) . 120 O1H Tb1 O1L2 146.3(17) 110 120 O2H Tb1 O1L2 72(2) 101_666 120 O1L1 Tb1 O1L2 128(2) . 120 O2H Tb1 O1L2 69.1(18) 9 120 O2H Tb1 O1L2 64.4(19) 14_666 120 O1L2 Tb1 O1L2 49(3) . 120 N2L1 Tb1 O1L2 83(2) 27_645 120 Tb2 Tb1 O1W 44(2) 9 . O2H Tb1 O1W 131.9(10) . . N2L1 Tb1 O1W 78(2) 190_657 . O4L2 Tb1 O1W 64.0(19) . . O1H Tb1 O1W 144(3) . . O1H Tb1 O1W 144(3) 110 . O2H Tb1 O1W 109(3) 101_666 . O1L1 Tb1 O1W 79(3) . . O2H Tb1 O1W 111.9(12) 9 . O2H Tb1 O1W 108(3) 14_666 . O1L2 Tb1 O1W 41(3) . . N2L1 Tb1 O1W 80.1(18) 27_645 . O1L2 Tb1 O1W 49(2) 120 . Tb2 Tb1 O2H 81.5(14) 9 120 O2H Tb1 O2H 107.0(16) . 120 N2L1 Tb1 O2H 125.2(11) 190_657 120 O4L2 Tb1 O2H 57(2) . 120 O1H Tb1 O2H 69.6(11) . 120 O1H Tb1 O2H 69.6(11) 110 120 O2H Tb1 O2H 72.2(18) 101_666 120 O1L1 Tb1 O2H 138.7(19) . 120 O2H Tb1 O2H 9.7(17) 9 120 O2H Tb1 O2H 58.7(11) 14_666 120 O1L2 Tb1 O2H 123(2) . 120 N2L1 Tb1 O2H 63.9(8) 27_645 120 O1L2 Tb1 O2H 78.5(17) 120 120 O1W Tb1 O2H 119.3(10) . 120 Tb2 Tb1 Tb2 108.5(13) 9 101_666 O2H Tb1 Tb2 36.4(10) . 101_666 N2L1 Tb1 Tb2 118.7(8) 190_657 101_666 O4L2 Tb1 Tb2 115.5(17) . 101_666 O1H Tb1 Tb2 90.9(10) . 101_666 O1H Tb1 Tb2 90.9(10) 110 101_666 O2H Tb1 Tb2 37.0(14) 101_666 101_666 O1L1 Tb1 Tb2 104.7(19) . 101_666 O2H Tb1 Tb2 96.8(8) 9 101_666 O2H Tb1 Tb2 51.5(12) 14_666 101_666 O1L2 Tb1 Tb2 79.5(17) . 101_666 N2L1 Tb1 Tb2 158.2(5) 27_645 101_666 O1L2 Tb1 Tb2 103.9(19) 120 101_666 O1W Tb1 Tb2 120(2) . 101_666 O2H Tb1 Tb2 97.0(7) 120 101_666 O1H Tb2 O1H 0(3) 110 . O1H Tb2 O2H 61.8(12) 110 110 O1H Tb2 O2H 61.8(12) . 110 O1H Tb2 O2H 61.8(12) 110 . O1H Tb2 O2H 61.8(12) . . O2H Tb2 O2H 96.8(18) 110 . O1H Tb2 O2H 91.9(15) 110 24_666 O1H Tb2 O2H 91.9(15) . 24_666 O2H Tb2 O2H 70.1(15) 110 24_666 O2H Tb2 O2H 56.5(19) . 24_666 O1H Tb2 O2H 91.9(15) 110 105_666 O1H Tb2 O2H 91.9(15) . 105_666 O2H Tb2 O2H 56.5(19) 110 105_666 O2H Tb2 O2H 70.1(15) . 105_666 O2H Tb2 O2H 16(3) 24_666 105_666 O1H Tb2 O2L2 124(2) 110 24_666 O1H Tb2 O2L2 124(2) . 24_666 O2H Tb2 O2L2 64(2) 110 24_666 O2H Tb2 O2L2 139(2) . 24_666 O2H Tb2 O2L2 83(2) 24_666 24_666 O2H Tb2 O2L2 70(2) 105_666 24_666 O1H Tb2 O2L2 124(2) 110 105_666 O1H Tb2 O2L2 124(2) . 105_666 O2H Tb2 O2L2 139(2) 110 105_666 O2H Tb2 O2L2 64(2) . 105_666 O2H Tb2 O2L2 70(2) 24_666 105_666 O2H Tb2 O2L2 83(2) 105_666 105_666 O2L2 Tb2 O2L2 105(5) 24_666 105_666 O1H Tb2 O2L1 76(2) 110 110 O1H Tb2 O2L1 76(2) . 110 O2H Tb2 O2L1 87(2) 110 110 O2H Tb2 O2L1 128(3) . 110 O2H Tb2 O2L1 157(2) 24_666 110 O2H Tb2 O2L1 142(2) 105_666 110 O2L2 Tb2 O2L1 88(3) 24_666 110 O2L2 Tb2 O2L1 134(3) 105_666 110 O1H Tb2 O2L1 76(2) 110 . O1H Tb2 O2L1 76(2) . . O2H Tb2 O2L1 128(3) 110 . O2H Tb2 O2L1 87(2) . . O2H Tb2 O2L1 142(2) 24_666 . O2H Tb2 O2L1 157(2) 105_666 . O2L2 Tb2 O2L1 134(3) 24_666 . O2L2 Tb2 O2L1 88(3) 105_666 . O2L1 Tb2 O2L1 54(4) 110 . O1H Tb2 O2W 138(5) 110 . O1H Tb2 O2W 138(5) . . O2H Tb2 O2W 131.5(9) 110 . O2H Tb2 O2W 131.5(9) . . O2H Tb2 O2W 129(5) 24_666 . O2H Tb2 O2W 129(5) 105_666 . O2L2 Tb2 O2W 74(3) 24_666 . O2L2 Tb2 O2W 74(3) 105_666 . O2L1 Tb2 O2W 67(5) 110 . O2L1 Tb2 O2W 67(5) . . O1H Tb2 O2H 55.5(10) 110 115 O1H Tb2 O2H 55.5(10) . 115 O2H Tb2 O2H 93.7(15) 110 115 O2H Tb2 O2H 6.4(11) . 115 O2H Tb2 O2H 60.1(13) 24_666 115 O2H Tb2 O2H 72.6(17) 105_666 115 O2L2 Tb2 O2H 142(2) 24_666 115 O2L2 Tb2 O2H 70(2) 105_666 115 O2L1 Tb2 O2H 123(2) 110 115 O2L1 Tb2 O2H 84(2) . 115 O2W Tb2 O2H 134.7(8) . 115 O1H O1H O1H 120(10) 110 120 O1H O1H Tb1 106(10) 110 5 O1H O1H Tb1 131.0(6) 120 5 O1H O1H Tb1 74(9) 110 115 O1H O1H Tb1 158.1(12) 120 115 Tb1 O1H Tb1 31.5(9) 5 115 O1H O1H Tb2 90(10) 110 . O1H O1H Tb2 146.7(5) 120 . Tb1 O1H Tb2 16.0(4) 5 . Tb1 O1H Tb2 16.0(4) 115 . O1H O1H Tb1 148(10) 110 110 O1H O1H Tb1 32.8(5) 120 110 Tb1 O1H Tb1 98.3(10) 5 110 Tb1 O1H Tb1 127.2(14) 115 110 Tb2 O1H Tb1 114.0(9) . 110 O1H O1H Tb1 32(10) 110 . O1H O1H Tb1 90.6(4) 120 . Tb1 O1H Tb1 127.2(14) 5 . Tb1 O1H Tb1 98.3(10) 115 . Tb2 O1H Tb1 114.0(9) . . Tb1 O1H Tb1 116.6(11) 110 . O1H O1H Tb1 128(10) 110 9 O1H O1H Tb1 14.5(8) 120 9 Tb1 O1H Tb1 118.2(11) 5 9 Tb1 O1H Tb1 144(2) 115 9 Tb2 O1H Tb1 133.2(12) . 9 Tb1 O1H Tb1 21.3(6) 110 9 Tb1 O1H Tb1 96.5(7) . 9 O1H O1H Tb1 52(10) 110 120 O1H O1H Tb1 69.2(4) 120 120 Tb1 O1H Tb1 144(2) 5 120 Tb1 O1H Tb1 118.2(11) 115 120 Tb2 O1H Tb1 133.2(12) . 120 Tb1 O1H Tb1 96.5(7) 110 120 Tb1 O1H Tb1 21.3(6) . 120 Tb1 O1H Tb1 75.7(8) 9 120 Tb1 O2H Tb1 102.9(17) 115 . Tb1 O2H Tb2 15.9(9) 115 . Tb1 O2H Tb2 118.6(15) . . Tb1 O2H Tb2 135(3) 115 101_666 Tb1 O2H Tb2 110(2) . 101_666 Tb2 O2H Tb2 121(2) . 101_666 Tb1 O2H Tb1 116(2) 115 105_666 Tb1 O2H Tb1 114(2) . 105_666 Tb2 O2H Tb1 104.8(19) . 105_666 Tb2 O2H Tb1 20.6(5) 101_666 105_666 Tb1 O2H Tb1 13.7(5) 115 5 Tb1 O2H Tb1 101.1(13) . 5 Tb2 O2H Tb1 20.4(5) . 5 Tb2 O2H Tb1 125.7(19) 101_666 5 Tb1 O2H Tb1 105.7(18) 105_666 5 Tb1 O2H Tb1 133(2) 115 14_666 Tb1 O2H Tb1 94.7(18) . 14_666 Tb2 O2H Tb1 123.9(18) . 14_666 Tb2 O2H Tb1 19.8(5) 101_666 14_666 Tb1 O2H Tb1 21.1(6) 105_666 14_666 Tb1 O2H Tb1 119.9(15) 5 14_666 Tb1 O2H Tb2 112.7(18) 115 9 Tb1 O2H Tb2 9.9(5) . 9 Tb2 O2H Tb2 128.3(15) . 9 Tb2 O2H Tb2 100.6(19) 101_666 9 Tb1 O2H Tb2 106.4(19) 105_666 9 Tb1 O2H Tb2 110.1(13) 5 9 Tb1 O2H Tb2 86.4(16) 14_666 9 Tb1 O2H Tb1 98.6(16) 115 120 Tb1 O2H Tb1 12.0(4) . 120 Tb2 O2H Tb1 113.5(13) . 120 Tb2 O2H Tb1 107.1(18) 101_666 120 Tb1 O2H Tb1 107.0(16) 105_666 120 Tb1 O2H Tb1 94.3(12) 5 120 Tb1 O2H Tb1 89.7(15) 14_666 120 Tb2 O2H Tb1 16.7(4) 9 120 C1L1 O1L1 Tb1 134(5) . . C1L1 O2L1 O1L1 23(4) . 115 C1L1 O2L1 Tb1 102(5) . 115 O1L1 O2L1 Tb1 80(6) 115 115 C1L1 O2L1 Tb2 122(6) . . O1L1 O2L1 Tb2 99(6) 115 . Tb1 O2L1 Tb2 20.6(10) 115 . C1L1 O2L1 Tb1 115(5) . 5 O1L1 O2L1 Tb1 95(6) 115 5 Tb1 O2L1 Tb1 19.0(9) 115 5 Tb2 O2L1 Tb1 18.6(9) . 5 O1L1 C1L1 N2L1 65(8) 115 55_564 O1L1 C1L1 C6L1 172(10) 115 55_564 N2L1 C1L1 C6L1 112(7) 55_564 55_564 O1L1 C1L1 O1L1 48(10) 115 . N2L1 C1L1 O1L1 83(6) 55_564 . C6L1 C1L1 O1L1 139(8) 55_564 . O1L1 C1L1 O2L1 94(10) 115 . N2L1 C1L1 O2L1 63(7) 55_564 . C6L1 C1L1 O2L1 78(7) 55_564 . O1L1 C1L1 O2L1 139(6) . . O1L1 C1L1 N2L1 63(10) 115 190_657 N2L1 C1L1 N2L1 69(5) 55_564 190_657 C6L1 C1L1 N2L1 123(5) 55_564 190_657 O1L1 C1L1 N2L1 26(4) . 190_657 O2L1 C1L1 N2L1 132(5) . 190_657 O1L1 C1L1 C3L1 156(9) 115 . N2L1 C1L1 C3L1 139(6) 55_564 . C6L1 C1L1 C3L1 27.6(19) 55_564 . O1L1 C1L1 C3L1 123(7) . . O2L1 C1L1 C3L1 98(6) . . N2L1 C1L1 C3L1 120(4) 190_657 . O1L1 C1L1 N1L1 141(10) 115 190_657 N2L1 C1L1 N1L1 130(5) 55_564 190_657 C6L1 C1L1 N1L1 47(3) 55_564 190_657 O1L1 C1L1 N1L1 94(6) . 190_657 O2L1 C1L1 N1L1 126(5) . 190_657 N2L1 C1L1 N1L1 87(3) 190_657 190_657 C3L1 C1L1 N1L1 33.1(8) . 190_657 O1L1 C1L1 N1L1 141(10) 115 55_564 N2L1 C1L1 N1L1 130(5) 55_564 55_564 C6L1 C1L1 N1L1 47(3) 55_564 55_564 O1L1 C1L1 N1L1 94(6) . 55_564 O2L1 C1L1 N1L1 126(5) . 55_564 N2L1 C1L1 N1L1 87(3) 190_657 55_564 C3L1 C1L1 N1L1 33.1(8) . 55_564 N1L1 C1L1 N1L1 0.0(11) 190_657 55_564 O1L1 C1L1 C6L1 100(10) 115 190_657 N2L1 C1L1 C6L1 106(6) 55_564 190_657 C6L1 C1L1 C6L1 87(4) 55_564 190_657 O1L1 C1L1 C6L1 52(5) . 190_657 O2L1 C1L1 C6L1 157(4) . 190_657 N2L1 C1L1 C6L1 45(2) 190_657 190_657 C3L1 C1L1 C6L1 76(2) . 190_657 N1L1 C1L1 C6L1 43.5(15) 190_657 190_657 N1L1 C1L1 C6L1 43.5(15) 55_564 190_657 O1L1 C1L1 Tb1 46(10) 115 115 N2L1 C1L1 Tb1 33(4) 55_564 115 C6L1 C1L1 Tb1 127(6) 55_564 115 O1L1 C1L1 Tb1 86(4) . 115 O2L1 C1L1 Tb1 53(5) . 115 N2L1 C1L1 Tb1 85.3(14) 190_657 115 C3L1 C1L1 Tb1 150(4) . 115 N1L1 C1L1 Tb1 163(2) 190_657 115 N1L1 C1L1 Tb1 163(2) 55_564 115 C6L1 C1L1 Tb1 129.8(19) 190_657 115 C3L1 C2L1 C3L1 120.2(5) 133_765 . C3L1 C2L1 C6L1 139.7(7) 133_765 55_564 C3L1 C2L1 C6L1 24.3(6) . 55_564 C3L1 C2L1 C6L1 24.3(6) 133_765 115 C3L1 C2L1 C6L1 139.7(7) . 115 C6L1 C2L1 C6L1 149.9(14) 55_564 115 C3L1 C2L1 H2L1 119.9 133_765 . C3L1 C2L1 H2L1 119.9 . . C6L1 C2L1 H2L1 98.6 55_564 . C6L1 C2L1 H2L1 98.6 115 . C6L1 C3L1 C4L1 133(2) 55_564 115 C6L1 C3L1 N1L1 95(2) 55_564 55_564 C4L1 C3L1 N1L1 41.3(14) 115 55_564 C6L1 C3L1 N1L1 95(2) 55_564 190_657 C4L1 C3L1 N1L1 41.3(14) 115 190_657 N1L1 C3L1 N1L1 0(2) 55_564 190_657 C6L1 C3L1 C4L1 120(2) 55_564 . C4L1 C3L1 C4L1 19.3(8) 115 . N1L1 C3L1 C4L1 24.9(12) 55_564 . N1L1 C3L1 C4L1 24.9(12) 190_657 . C6L1 C3L1 C2L1 112(2) 55_564 . C4L1 C3L1 C2L1 100.8(7) 115 . N1L1 C3L1 C2L1 139.3(11) 55_564 . N1L1 C3L1 C2L1 139.3(11) 190_657 . C4L1 C3L1 C2L1 119.9(5) . . C6L1 C3L1 C1L1 30(3) 55_564 . C4L1 C3L1 C1L1 128(3) 115 . N1L1 C3L1 C1L1 88(3) 55_564 . N1L1 C3L1 C1L1 88(3) 190_657 . C4L1 C3L1 C1L1 110(3) . . C2L1 C3L1 C1L1 130(3) . . C6L1 C3L1 C5L1 141.5(17) 55_564 55_564 C4L1 C3L1 C5L1 11.0(7) 115 55_564 N1L1 C3L1 C5L1 52.1(10) 55_564 55_564 N1L1 C3L1 C5L1 52.1(10) 190_657 55_564 C4L1 C3L1 C5L1 30.0(5) . 55_564 C2L1 C3L1 C5L1 89.9(4) . 55_564 C1L1 C3L1 C5L1 139(3) . 55_564 C6L1 C3L1 C5L1 141.5(17) 55_564 190_657 C4L1 C3L1 C5L1 11.0(7) 115 190_657 N1L1 C3L1 C5L1 52.1(10) 55_564 190_657 N1L1 C3L1 C5L1 52.1(10) 190_657 190_657 C4L1 C3L1 C5L1 30.0(5) . 190_657 C2L1 C3L1 C5L1 89.9(4) . 190_657 C1L1 C3L1 C5L1 139(3) . 190_657 C5L1 C3L1 C5L1 0.0(4) 55_564 190_657 C3L1 C4L1 C5L1 120.0(9) . . C3L1 C4L1 C6L1 21.6(11) . 55_564 C5L1 C4L1 C6L1 136.9(14) . 55_564 C3L1 C4L1 H4L1 120.0 . . C5L1 C4L1 H4L1 120.0 . . C6L1 C4L1 H4L1 101.5 55_564 . C4L1 C5L1 C4L1 120.0(13) . 133_765 C4L1 C5L1 N1L1 120.0(7) . . C4L1 C5L1 N1L1 120.0(7) 133_765 . C6L1 N1L1 C6L1 97(3) 133_765 . C6L1 N1L1 C5L1 131.4(17) 133_765 133_765 C6L1 N1L1 C5L1 131.4(17) . 133_765 C6L1 N1L1 C5L1 131.4(17) 133_765 . C6L1 N1L1 C5L1 131.4(17) . . C5L1 N1L1 C5L1 0.0(9) 133_765 . N2L1 C6L1 N1L1 118(3) . . N2L1 C6L1 H6L1 120.9 . . N1L1 C6L1 H6L1 120.9 . . O1L1 N2L1 O2L1 100(9) 190_657 34_645 O1L1 N2L1 C6L1 88(8) 190_657 . O2L1 N2L1 C6L1 69(5) 34_645 . O1L1 N2L1 O1L1 43(7) 190_657 34_645 O2L1 N2L1 O1L1 142(5) 34_645 34_645 C6L1 N2L1 O1L1 98(5) . 34_645 O1L1 N2L1 N2L1 71(6) 190_657 133_765 O2L1 N2L1 N2L1 168(5) 34_645 133_765 C6L1 N2L1 N2L1 103.2(13) . 133_765 O1L1 N2L1 N2L1 28(3) 34_645 133_765 O1L1 N2L1 Tb2 103(7) 190_657 34_645 O2L1 N2L1 Tb2 61(5) 34_645 34_645 C6L1 N2L1 Tb2 129.4(11) . 34_645 O1L1 N2L1 Tb2 123(4) 34_645 34_645 N2L1 N2L1 Tb2 127.2(5) 133_765 34_645 O1L1 N2L1 Tb1 115(8) 190_657 27_645 O2L1 N2L1 Tb1 73(5) 34_645 27_645 C6L1 N2L1 Tb1 137.6(11) . 27_645 O1L1 N2L1 Tb1 123(4) 34_645 27_645 N2L1 N2L1 Tb1 117.4(4) 133_765 27_645 Tb2 N2L1 Tb1 17.7(4) 34_645 27_645 O2L2 O1L2 C1L2 40(7) 14_666 . O2L2 O1L2 Tb2 96(4) 14_666 9 C1L2 O1L2 Tb2 127(4) . 9 O2L2 O1L2 Tb1 79(4) 14_666 . C1L2 O1L2 Tb1 114(3) . . Tb2 O1L2 Tb1 17.9(7) 9 . O2L2 O1L2 Tb1 95(4) 14_666 120 C1L2 O1L2 Tb1 124(3) . 120 Tb2 O1L2 Tb1 2.3(8) 9 120 Tb1 O1L2 Tb1 17.4(5) . 120 C1L2 O2L2 Tb2 150(3) . 101_666 C1L2 O2L2 Tb1 134(4) . 14_666 Tb2 O2L2 Tb1 19.6(6) 101_666 14_666 O1L2 C1L2 O2L2 132(3) . . O1L2 C1L2 C2L2 114.5(18) . . O2L2 C1L2 C2L2 113.9(17) . . C3L2 C2L2 C7L2 120.0 . . C11L C2L2 C14L 120.1(5) . . C3L2 C2L2 C1L2 120.0(9) . . C7L2 C2L2 C1L2 120.0(9) . . C3L2 C2L2 C3L2 95(6) . 14_666 C7L2 C2L2 C3L2 59(9) . 14_666 C1L2 C2L2 C3L2 115.0(19) . 14_666 C2L2 C3L2 C4L2 120.0 . . C2L2 C3L2 H3L2 120.0 . . C4L2 C3L2 H3L2 120.0 . . C5L2 C4L2 C3L2 120.0 . . C5L2 C4L2 H4L2 120.0 . . C3L2 C4L2 H4L2 120.0 . . C4L2 C5L2 C6L2 120.0 . . C13L C5L2 C12L 120.1(5) . . C4L2 C5L2 N1L2 120.0(9) . . C6L2 C5L2 N1L2 120.0(9) . . C13L C5L2 N1L2 119.9(9) . . C12L C5L2 N1L2 120.0(9) . . C5L2 C6L2 C7L2 120.0 . . C5L2 C6L2 H6L2 120.0 . . C7L2 C6L2 H6L2 120.0 . . C6L2 C7L2 C2L2 120.0 . . C6L2 C7L2 H7L2 120.0 . . C2L2 C7L2 H7L2 120.0 . . C8L2 N1L2 C5L2 114(2) . . O3L2 C8L2 O3L2 28(10) 190_657 . O3L2 C8L2 N1L2 126(8) 190_657 . O3L2 C8L2 N1L2 152(5) . . O3L2 C8L2 C9L2 129(7) 190_657 . O3L2 C8L2 C9L2 107(5) . . N1L2 C8L2 C9L2 102(2) . . O3L2 C8L2 C9L2 111(9) 190_657 190_657 O3L2 C8L2 C9L2 87(5) . 190_657 N1L2 C8L2 C9L2 121(3) . 190_657 C9L2 C8L2 C9L2 21.1(15) . 190_657 C10L C9L2 C10L 120.0(11) . 11_556 C10L C9L2 C8L2 120.1(12) . . C10L C9L2 C8L2 120.0(12) 11_556 . C9L2 C10L C9L2 120.0(11) . 8_645 C9L2 C10L H10L 120.0 . . C9L2 C10L H10L 120.0 8_645 . C5L2 C12L C11L 119.9(8) . . C5L2 C12L H12L 120.0 . . C11L C12L H12L 120.0 . . C5L2 C13L C14L 120.0(8) . . C5L2 C13L H13L 120.0 . . C14L C13L H13L 120.0 . . C2L2 C11L C12L 120.0(8) . . C2L2 C11L H11L 120.0 . . C12L C11L H11L 120.0 . . C2L2 C14L C13L 119.9(8) . . C2L2 C14L H14L 120.0 . . C13L C14L H14L 120.0 . . O2L2 O4L2 O1L2 48(7) 101_666 120 O2L2 O4L2 Tb2 128(8) 101_666 9 O1L2 O4L2 Tb2 92(4) 120 9 O2L2 O4L2 Tb1 145(7) 101_666 120 O1L2 O4L2 Tb1 122(4) 120 120 Tb2 O4L2 Tb1 30.8(8) 9 120 O2L2 O4L2 Tb1 136(7) 101_666 . O1L2 O4L2 Tb1 105(3) 120 . Tb2 O4L2 Tb1 13.6(11) 9 . Tb1 O4L2 Tb1 17.3(9) 120 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Tb1 Tb2 0.846(16) 9 Tb1 O2H 2.19(5) . Tb1 N2L1 2.23(3) 190_657 Tb1 O4L2 2.294(11) . Tb1 O1H 2.307(15) . Tb1 O1H 2.307(15) 110 Tb1 O2H 2.37(4) 101_666 Tb1 O1L1 2.42(8) . Tb1 O2H 2.42(5) 9 Tb1 O2H 2.50(4) 14_666 Tb1 O1L2 2.52(5) . Tb1 N2L1 2.75(3) 27_645 Tb1 O1L2 2.89(4) 120 Tb1 O1W 2.90(6) . Tb1 O2H 2.91(5) 120 Tb1 Tb2 3.713(13) 101_666 Tb2 O1H 2.304(16) 110 Tb2 O1H 2.304(16) . Tb2 O2H 2.31(6) 110 Tb2 O2H 2.31(5) . Tb2 O2H 2.35(4) 24_666 Tb2 O2H 2.35(4) 105_666 Tb2 O2L2 2.35(4) 24_666 Tb2 O2L2 2.35(5) 105_666 Tb2 O2L1 2.40(9) 110 Tb2 O2L1 2.40(9) . Tb2 O2W 2.90(6) . Tb2 O2H 2.91(5) 115 O1H O1H 0.00(11) 110 O1H O1H 0.85(2) 120 O1H Tb1 1.66(2) 5 O1H Tb1 1.66(2) 115 O1H Tb1 2.307(15) 110 O1H Tb1 2.468(16) 9 O1H Tb1 2.468(16) 120 O2H Tb1 1.66(4) 115 O2H Tb2 2.35(4) 101_666 O2H Tb1 2.37(4) 105_666 O2H Tb1 2.42(5) 5 O2H Tb1 2.50(4) 14_666 O2H Tb2 2.91(5) 9 O2H Tb1 2.91(5) 120 O1L1 C1L1 1.229(11) . O2L1 C1L1 1.230(11) . O2L1 O1L1 1.38(13) 115 O2L1 Tb1 2.24(10) 115 O2L1 Tb1 2.64(9) 5 C1L1 O1L1 0.55(8) 115 C1L1 N2L1 0.67(5) 55_564 C1L1 C6L1 0.88(4) 55_564 C1L1 N2L1 1.48(6) 190_657 C1L1 C3L1 1.501(11) . C1L1 N1L1 1.74(4) 190_657 C1L1 N1L1 1.74(4) 55_564 C1L1 C6L1 1.81(8) 190_657 C1L1 Tb1 2.76(4) 115 C2L1 C3L1 1.391(5) 133_765 C2L1 C3L1 1.391(5) . C2L1 C6L1 1.86(4) 55_564 C2L1 C6L1 1.86(4) 115 C2L1 H2L1 0.9500 . C3L1 C6L1 0.83(3) 55_564 C3L1 C4L1 0.921(11) 115 C3L1 N1L1 0.953(7) 55_564 C3L1 N1L1 0.953(7) 190_657 C3L1 C4L1 1.390(10) . C3L1 C5L1 1.813(14) 55_564 C3L1 C5L1 1.813(14) 190_657 C4L1 C5L1 1.393(9) . C4L1 C6L1 1.94(2) 55_564 C4L1 H4L1 0.9500 . C5L1 C4L1 1.393(9) 133_765 C5L1 N1L1 1.440(11) . N1L1 C6L1 1.318(11) 133_765 N1L1 C6L1 1.318(11) . N1L1 C5L1 1.440(11) 133_765 C6L1 N2L1 1.288(11) . C6L1 H6L1 0.9500 . N2L1 O1L1 0.66(8) 190_657 N2L1 O2L1 1.10(8) 34_645 N2L1 O1L1 1.33(7) 34_645 N2L1 N2L1 1.389(11) 133_765 N2L1 Tb2 2.74(3) 34_645 N2L1 Tb1 2.75(3) 27_645 O1L2 O2L2 0.95(13) 14_666 O1L2 C1L2 1.228(11) . O1L2 Tb2 2.05(4) 9 O1L2 Tb1 2.89(4) 120 O2L2 C1L2 1.229(11) . O2L2 Tb2 2.35(5) 101_666 O2L2 Tb1 2.52(5) 14_666 C1L2 C2L2 1.500(11) . C2L2 C3L2 1.3900 . C2L2 C7L2 1.3900 . C2L2 C11L 1.391(9) . C2L2 C14L 1.391(9) . C2L2 C3L2 1.88(7) 14_666 C3L2 C4L2 1.3900 . C3L2 H3L2 0.9500 . C4L2 C5L2 1.3900 . C4L2 H4L2 0.9500 . C5L2 C6L2 1.3900 . C5L2 C13L 1.390(9) . C5L2 C12L 1.391(9) . C5L2 N1L2 1.418(11) . C6L2 C7L2 1.3900 . C6L2 H6L2 0.9500 . C7L2 H7L2 0.9500 . N1L2 C8L2 1.360(11) . C8L2 O3L2 0.80(11) 190_657 C8L2 O3L2 1.232(11) . C8L2 C9L2 1.500(11) . C8L2 C9L2 1.77(5) 190_657 C9L2 C10L 1.390(10) . C9L2 C10L 1.391(10) 11_556 C10L C9L2 1.391(10) 8_645 C10L H10L 0.9500 . C12L C11L 1.391(9) . C12L H12L 0.9500 . C13L C14L 1.392(9) . C13L H13L 0.9500 . C11L H11L 0.9500 . C14L H14L 0.9500 . O4L2 O2L2 1.03(8) 101_666 O4L2 O1L2 1.26(8) 120 O4L2 Tb2 1.58(2) 9 O4L2 Tb1 1.61(3) 120