#------------------------------------------------------------------------------ #$Date: 2019-11-26 03:27:17 +0200 (Tue, 26 Nov 2019) $ #$Revision: 242509 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/13/25/4132543.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_4132543 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_absolute_configuration ad _chemical_formula_moiety '2(C2 H8 N 1+), (C174 H122 N6 O38 Tb6 2-)' _chemical_formula_sum 'C178 H138 N8 O38 Tb6' _chemical_formula_weight 3950.48 _space_group_crystal_system tetragonal _space_group_IT_number 80 _space_group_name_Hall 'I 4bw' _space_group_name_H-M_alt 'I 41' _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 8 _cell_length_a 39.740(1) _cell_length_b 39.740(1) _cell_length_c 56.261(2) _cell_measurement_reflns_used 9946 _cell_measurement_temperature 100.0(1) _cell_measurement_theta_max 47.35 _cell_measurement_theta_min 2.22 _cell_volume 88851(4) _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 0.929 _diffrn_measured_fraction_theta_max 0.929 _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 1.54178 _diffrn_reflns_av_R_equivalents 0.0835 _diffrn_reflns_av_unetI/netI 0.0630 _diffrn_reflns_Laue_measured_fraction_full 0.929 _diffrn_reflns_Laue_measured_fraction_max 0.929 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 26832 _diffrn_reflns_point_group_measured_fraction_full 0.909 _diffrn_reflns_point_group_measured_fraction_max 0.909 _diffrn_reflns_theta_full 25.374 _diffrn_reflns_theta_max 25.374 _diffrn_reflns_theta_min 1.572 _diffrn_source 'Incoatec I\ms' _exptl_absorpt_coefficient_mu 4.837 _exptl_absorpt_correction_T_max 0.1183 _exptl_absorpt_correction_T_min 0.0438 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0483 before and 0.0329 after correction. The Ratio of minimum to maximum transmission is 0.3702. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 0.591 _exptl_crystal_description 'tetragonal bipyramid' _exptl_crystal_F_000 15648 _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.050 _refine_diff_density_max 0.612 _refine_diff_density_min -0.700 _refine_diff_density_rms 0.093 _refine_ls_abs_structure_details ; Flack x determined using 3187 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.497(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 2.467 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 776 _refine_ls_number_reflns 7268 _refine_ls_number_restraints 1597 _refine_ls_restrained_S_all 2.267 _refine_ls_R_factor_all 0.1430 _refine_ls_R_factor_gt 0.1404 _refine_ls_shift/su_max 0.000 _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 0.3705 _refine_ls_wR_factor_ref 0.3748 _reflns_Friedel_coverage 0.911 _reflns_Friedel_fraction_full 0.888 _reflns_Friedel_fraction_max 0.888 _reflns_number_gt 7108 _reflns_number_total 7268 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ja8b04745_si_006.cif _cod_data_source_block Tb_sph_MOF_4 _cod_original_cell_volume 88849(6) _cod_database_code 4132543 _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 0.531 _shelx_estimated_absorpt_t_max 0.794 _platon_squeeze_void_probe_radius 1.20 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL KME_1181 in I41 #80 CELL 1.54178 39.7396 39.7396 56.2608 90 90 90 ZERR 8 0.0012 0.0012 0.002 0 0 0 LATT -2 SYMM -Y,0.5+X,0.25+Z SYMM -X,-Y,+Z SYMM +Y,0.5-X,0.25+Z SFAC C H N O Tb UNIT 1424 1104 64 304 48 EQIV $1 1-Y,-0.5+X,0.25+Z EQIV $2 0.5-X,0.5-Y,-0.5+Z EQIV $3 1.5-Y,+X,-0.25+Z EQIV $4 0.5+X,-0.5+Y,-0.5+Z EQIV $5 0.5-X,0.5-Y,0.5+Z EQIV $6 +Y,1.5-X,0.25+Z EQIV $7 -0.5+X,0.5+Y,0.5+Z EQIV $8 +Y,0.5-X,0.25+Z EQIV $9 1-X,1-Y,+Z EQIV $10 0.5+Y,1-X,-0.25+Z EQIV $11 0.5-Y,+X,-0.25+Z DFIX 1.23 0.01 C101 O101 C101 O102 C108 O103 C108 O104 C115 O105 C115 O106 DFIX 1.23 0.01 C201 O201 C201 O202 C208 O203 C208 O204 C215 O205 C215 O206 DFIX 1.5 0.005 C101 C102 C115 C116 C108 C109 DFIX 1.5 0.005 C201 C202 C208 C209 C215 C216 DFIX 2.23 O101 O102 O103 O104 O105 O106 O201 O202 O203 O204 O205 O206 DFIX 1.5 0.01 C105 C122 C112 C123 C119 C124 DFIX 1.5 0.005 C205 C222 C212 C223 C219 C224 DFIX 2.23 O1AG O2AG DFIX 2.23 O1BH O2BH DFIX 2.23 O1CI O2CI DFIX 2.23 O1DJ O2DJ DFIX 2.23 O1EK O2EK DFIX 2.23 O1FL O2FL DFIX 1.23 O1AG C1A O2AG C1A O1AG C1G O2AG C1G DFIX 1.23 O1BH C1B O2BH C1B O1BH C1H O2BH C1H DFIX 1.23 O1CI C1C O2CI C1C O1CI C1I O2CI C1I DFIX 1.23 O1DJ C1D O2DJ C1D O1DJ C1J O2DJ C1J DFIX 1.23 O1EK C1E O2EK C1E O1EK C1K O2EK C1K DFIX 1.23 O1FL C1F O2FL C1F O1FL C1L O2FL C1L DFIX 1.5 0.01 C1A C2A C1B C2B C1C C2C C1D C2D C1E C2E C1F C2F C1G C2G C1H = C2H C1I C2I C1J C2J C1K C2K C1L C2L DFIX 1.5 0.01 C5A C8A DFIX 1.5 0.01 C11A C14A DFIX 1.5 0.01 C17A C20A DFIX 1.5 0.01 C1G C2G DFIX 1.5 0.01 C5G C8G DFIX 1.5 0.01 C11G C14G DFIX 1.5 0.01 C17G C20G DFIX 1.5 0.01 C5D C8D DFIX 1.5 0.01 C11D C14D DFIX 1.5 0.01 C17D C20D DFIX 1.5 0.01 C5J C8J DFIX 1.5 0.01 C11J C14J DFIX 1.5 0.01 C17J C20J DFIX 1.5 0.01 C5B C8B DFIX 1.5 0.01 C11B C14B DFIX 1.5 0.01 C17B C20B DFIX 1.5 0.01 C5H C8H DFIX 1.5 0.01 C11H C14H DFIX 1.5 0.01 C17H C20H DFIX 1.5 0.01 C5E C8E DFIX 1.5 0.01 C11E C14E DFIX 1.5 0.01 C17E C20E DFIX 1.5 0.01 C5K C8K DFIX 1.5 0.01 C11K C14K DFIX 1.5 0.01 C17K C20K DFIX 1.5 0.01 C5C C8C DFIX 1.5 0.01 C11C C14C DFIX 1.5 0.01 C17C C20C DFIX 1.5 0.01 C5I C8I DFIX 1.5 0.01 C11I C14I DFIX 1.5 0.01 C17I C20I DFIX 1.5 0.01 C5F C8F DFIX 1.5 0.01 C5L C8L DFIX 1.5 0.01 C11L C14L DFIX 1.5 0.01 C17L C20L DFIX -3.2 C20D C16J DFIX -3.7 C20A C16L DFIX -3.1 C19J C12J DFIX -3.1 C4J C13J DFIX -3.1 C20D C18G DFIX -3.1 C19G C10G DFIX -3.1 C13G C6G DFIX -3.1 C13G C4G DFIX -3.1 C19H C12H DFIX -3.1 C15H C10H DFIX -3.1 C4H C9H DFIX -3.1 C6H C13H DFIX -3.1 C20E C18I DFIX -3.1 C20F C16I DFIX -3.1 C19I C12I DFIX -3.1 C15I C10I DFIX -3.1 C13I C6I DFIX -3.1 C9I C4I DFIX -3.1 C20C C16K DFIX -3.1 C20B C18K DFIX -3.6 C20F C18G DFIX -3.1 C20A C18J DFIX -3.1 C20B C16J DFIX -3.7 C20J C16A DFIX -3.1 C20J C18A DFIX -3.1 C20L C16A DFIX -3.1 C15A C12A DFIX -3.1 C19A C10A DFIX -3.7 C20L C18C DFIX -3.1 C20L C16C DFIX -3.1 C20K C18C DFIX -3.1 C20D C18H DFIX -3.1 C20E C16H DFIX -3.1 C13F C6F DFIX -3.1 C9F C4F DFIX 1.5 0.01 C11F C14F DFIX 1.5 0.01 C17F C20F DFIX -3.1 C20I C18F DFIX -3.1 C20G C16F DFIX -3.1 C19F C12F DFIX -3.1 C15F C10F DFIX -3.7 C20G C18F DFIX -3.1 C15D C10D DFIX -3.1 C19D C12D DFIX -3.1 C13E C4E DFIX -3.1 C9E C6E DFIX -3.7 C20I C18E DFIX -3.7 C20H C18D DFIX -3.7 0.01 C18B C20J DFIX -3.7 0.01 C20K C16B DFIX -3.7 0.01 C20D C16H DFIX -3.7 0.01 C20E C18H SADI 0.01 Tb1 O2H Tb2 O2H Tb3 O2H Tb4 O8H Tb5 O8H Tb6 O8H SADI 0.01 Tb1 O4H Tb2 O5H Tb3 O7H Tb4 O1H Tb5 O3H Tb6 O6H SADI 0.01 Tb1 O1H Tb1 O3H Tb2 O1H Tb2 O6H Tb3 O3H Tb3 O6H Tb4 O4H Tb4 O5H = TB5 O4H TB5 O7H TB6 O5H TB6 O7H SADI O1H O8H O2H O4H O2H O5H O2H O7H O3H O6H O3H O8H O4H O5H O6H O8H SADI Tb1 C101 Tb2 C101 Tb6_$10 C108 Tb4_$10 C108 Tb4_$11 C115 Tb5_$11 C115 = TB1 C201 TB3 C201 TB2_$9 C208 TB3_$9 C208 TB5_$11 C215 TB6_$11 C215 SADI 0.01 Tb1 O101 Tb2 O102 Tb6 O103_$1 Tb4 O104_$1 Tb4 O105_$8 Tb5 O106_$8 = TB1 O201 TB3 O202 TB3 O203_$9 TB2 O204_$9 TB6 O205_$8 TB5 O206_$8 SADI C103 C101 C107 C101 SADI C110 C108 C114 C108 SADI C117 C115 C121 C115 SADI C122 C104 C122 C106 SADI C123 C111 C123 C113 SADI C124 C118 C124 C120 SADI N103 C105 N101 C105 SADI N101 C112 N102 C112 SADI N102 C119 N103 C119 SADI O201 C202 O202 C202 SADI O203 C209 O204 C209 SADI O205 C216 O206 C216 SADI C203 C201 C207 C201 SADI C210 C208 C214 C208 SADI C217 C215 C221 C215 SADI C222 C204 C222 C206 SADI C223 C211 C223 C213 SADI C224 C218 C224 C220 SADI N201 C205 N203 C205 SADI N201 C212 N202 C212 SADI N202 C219 N203 C219 SADI 0.01 Tb3 O1AG Tb5 O2AG Tb1_$5 O1BH Tb4_$5 O2BH Tb6_$6 O1CI Tb2_$6 O2CI = TB1_$8 O1DJ TB5_$8 O2DJ TB4_$7 O1EK TB2_$7 O2EK TB6_$9 O1FL TB3_$9 O2FL SADI Tb5 C1A Tb3 C1A Tb1 C1B_$2 Tb4 C1B_$2 Tb6 C1I_$3 Tb2 C1I_$3 Tb5 = C1D_$11 TB1 C1D_$11 TB4 C1E_$4 TB2 C1E_$4 TB3 C1F_$9 TB6 C1F_$9 TB3 C1G TB5 = C1G TB1 C1H_$2 TB4 C1H_$2 TB6 C1C_$3 TB2 C1C_$3 TB5 C1J_$11 TB1 C1J_$11 TB4 = C1K_$4 TB2 C1K_$4 TB6 C1L_$9 TB3 C1L_$9 SADI O1AG C2A O2AG C2A SADI C3A C1A C7A C1A SADI C8A C4A C8A C6A SADI C9A C5A C5A C13A SADI C14A C10A C14A C12A SADI C15A C11A C19A C11A SADI C20A C16A C20A C18A SADI O1AG C2G O2AG C2G SADI C3G C1G C7G C1G SADI C8G C4G C8G C6G SADI C9G C5G C5G C13G SADI C14G C10G C14G C12G SADI 0.05 C15G C11G C19G C11G SADI C20G C16G C20G C18G SADI C19G C11G C15G C11G SADI O1DJ C2D O2DJ C2D SADI C3D C1D C7D C1D SADI C8D C4D C8D C6D SADI C9D C5D C5D C13D SADI C14D C10D C14D C12D SADI C15D C11D C19D C11D SADI C20D C16D C20D C18D SADI O1DJ C2J O2DJ C2J SADI C3J C1J C7J C1J SADI C8J C4J C8J C6J SADI C9J C5J C5J C13J SADI C14J C10J C14J C12J SADI C15J C11J C19J C11J SADI C20J C16J C20J C18J SADI O1BH C2B O2BH C2B SADI C3B C1B C7B C1B SADI C8B C4B C8B C6B SADI C9B C5B C5B C13B SADI C14B C10B C14B C12B SADI C15B C11B C19B C11B SADI C20B C16B C20B C18B SADI O1BH C2H O2BH C2H SADI C3H C1H C7H C1H SADI C8H C4H C8H C6H SADI C9H C5H C5H C13H SADI C14H C12H C14H C10H SADI C15H C11H C19H C11H SADI C20H C16H C20H C18H SADI O1EK C2E O2EK C2E SADI C3E C1E C7E C1E SADI C8E C4E C8E C6E SADI C9E C5E C5E C13E SADI C14E C10E C14E C12E SADI C15E C11E C19E C11E SADI C20E C16E C20E C18E SADI O1EK C2K O2EK C2K SADI C3K C1K C7K C1K SADI C8K C4K C8K C6K SADI C9K C5K C5K C13K SADI C14K C10K C14K C12K SADI C15K C11K C19K C11K SADI C20K C16K C20K C18K SADI O1CI C2C O2CI C2C SADI C3C C1C C7C C1C SADI C8C C4C C8C C6C SADI C9C C5C C5C C13C SADI C14C C10C C14C C12C SADI C15C C11C C19C C11C SADI C20C C16C C20C C18C SADI O1CI C2I O2CI C2I SADI C3I C1I C7I C1I SADI C8I C4I C8I C6I SADI C9I C5I C5I C13I SADI C15I C11I C19I C11I SADI C14I C12I C14I C10I SADI C20I C16I C20I C18I SADI O1FL C2F O2FL C2F SADI C7F C1F C3F C1F SADI C8F C6F C8F C4F SADI C9F C5F C5F C13F SADI O1FL C2L O2FL C2L SADI C3L C1L C7L C1L SADI C8L C4L C8L C6L SADI C5L C13L C9L C5L SADI C14L C10L C14L C12L SADI C19L C11L C15L C11L SADI C20L C18L C20L C16L SADI C20L C17A C20J C17A SADI C20A C17L C20C C17L SADI C20L C17C C20K C17C SADI C20C C17K C20B C17K SADI C20K C17B C20J C17B SADI C20B C17J C20A C17J SADI C20G C17D C20H C17D SADI C20D C17H C20E C17H SADI C20H C17E C20I C17E SADI C20E C17I C20F C17I SADI C20F C17G C20D C17G SADI C14F C12F C14F C10F SADI C15F C11F C19F C11F SADI C20F C18F C20F C16F SADI C20I C17F C20G C17F FLAT 0.05 Tb1 Tb2 Tb5 Tb6 O101 O102 FLAT 0.05 Tb1 Tb3 Tb4 Tb6 O103_$1 O104_$1 FLAT 0.05 Tb2 Tb3 Tb4 Tb5 O105_$8 O106_$8 FLAT 0.05 Tb1 Tb3 Tb4 Tb6 O201 O202 FLAT 0.05 Tb2 Tb3 Tb4 Tb5 O203_$9 O204_$9 FLAT 0.05 Tb1 Tb2 Tb5 Tb6 O205_$8 O206_$8 FLAT 0.02 O101 O102 C101 C102 FLAT 0.02 O103 O104 C108 C109 FLAT 0.02 O105 O106 C115 C116 FLAT 0.05 C101 C102 C103 C107 FLAT 0.05 C104 C105 C106 C122 FLAT 0.05 C108 C109 C110 C114 FLAT 0.07 C111 C112 C113 C123 FLAT 0.07 C115 C116 C117 C121 FLAT 0.07 C118 C119 C120 C124 FLAT 0.07 N101 N102 C112 C123 FLAT 0.07 N102 N103 C119 C124 FLAT 0.07 N101 N103 C105 C122 FLAT 0.02 O201 O202 C201 C202 FLAT 0.02 O203 O204 C208 C209 FLAT 0.02 O205 O206 C215 C216 FLAT 0.05 C201 C202 C203 C207 FLAT 0.05 C208 C209 C210 C214 FLAT 0.05 C215 C216 C217 C221 FLAT 0.07 C204 C205 C206 C222 FLAT 0.07 C211 C212 C213 C223 FLAT 0.07 C218 C219 C220 C224 FLAT 0.07 N201 N203 C205 C222 FLAT 0.07 N201 N202 C212 C223 FLAT 0.07 N202 N203 C219 C224 FLAT 0.05 Tb2 Tb3 Tb4 Tb5 O1AG O2AG FLAT 0.05 Tb1 Tb3 Tb4 Tb6 O1BH_$2 O2BH_$2 FLAT 0.05 Tb1 Tb2 Tb5 Tb6 O1CI_$3 O2CI_$3 FLAT 0.05 Tb1 Tb2 Tb5 Tb6 O1DJ_$11 O2DJ_$11 FLAT 0.05 Tb1 Tb3 Tb4 Tb6 O1FL_$9 O2FL_$9 FLAT 0.05 Tb2 Tb3 Tb4 Tb5 O1EK_$4 O2EK_$4 FLAT 0.02 O1AG O2AG C1A C2A FLAT 0.02 O1BH O2BH C1B C2B FLAT 0.02 O1BH O2BH C1H C2H FLAT 0.02 O1CI O2CI C1C C2C FLAT 0.02 O1CI O2CI C1I C2I FLAT 0.02 O1DJ O2DJ C1D C2D FLAT 0.02 O1DJ O2DJ C1J C2J FLAT 0.02 O1FL O2FL C1F C2F FLAT 0.02 O1FL O2FL C1L C2L FLAT 0.02 O1EK O2EK C1E C2E FLAT 0.02 O1EK O2EK C1K C2K FLAT 0.05 C1A C2A C3A C7A FLAT 0.07 C5A C8A C9A C13A FLAT 0.07 C10A C11A C12A C14A FLAT 0.07 C11A C14A C15A C19A FLAT 0.07 C16A C17A C18A C20A FLAT 0.02 O1AG O2AG C1G C2G FLAT 0.05 C1G C2G C3G C7G FLAT 0.05 C4G C5G C6G C8G FLAT 0.05 C5G C8G C9G C13G FLAT 0.05 C10G C11G C12G C14G FLAT 0.05 C11G C14G C15G C19G FLAT 0.05 C16G C17G C18G C20G FLAT 0.05 C1D C2D C3D C7D FLAT 0.05 C4D C5D C6D C8D FLAT 0.05 C5D C8D C9D C13D FLAT 0.05 C10D C11D C12D C14D FLAT 0.05 C11D C14D C15D C19D FLAT 0.05 C16D C17D C18D C20D FLAT 0.05 C1J C2J C3J C7J FLAT 0.05 C4J C5J C6J C8J FLAT 0.05 C5J C8J C9J C13J FLAT 0.05 C10J C11J C12J C14J FLAT 0.05 C11J C14J C15J C19J FLAT 0.05 C16J C17J C18J C20J FLAT 0.05 C1B C2B C3B C7B FLAT 0.05 C4B C5B C6B C8B FLAT 0.05 C5B C8B C9B C13B FLAT 0.05 C10B C11B C12B C14B FLAT 0.05 C11B C14B C15B C19B FLAT 0.05 C16B C17B C18B C20B FLAT 0.05 C1H C2H C3H C7H FLAT 0.05 C4H C5H C6H C8H FLAT 0.05 C10H C11H C12H C14H FLAT 0.05 C11H C14H C15H C19H FLAT 0.05 C16H C17H C18H C20H FLAT 0.05 C1E C2E C3E C7E FLAT 0.05 C4E C5E C6E C8E FLAT 0.05 C5E C8E C9E C13E FLAT 0.05 C10E C11E C12E C14E FLAT 0.05 C11E C14E C15E C19E FLAT 0.05 C16E C17E C18E C20E FLAT 0.05 C1K C2K C3K C7K FLAT 0.05 C4K C5K C6K C8K FLAT 0.05 C5K C8K C9K C13K FLAT 0.05 C10K C11K C12K C14K FLAT 0.05 C11K C14K C15K C19K FLAT 0.05 C16K C17K C18K C20K FLAT 0.05 C1C C2C C3C C7C FLAT 0.05 C4C C5C C6C C8C FLAT 0.05 C5C C8C C9C C13C FLAT 0.05 C10C C11C C12C C14C FLAT 0.05 C11C C14C C15C C19C FLAT 0.05 C16C C17C C18C C20C FLAT 0.05 C1F C2F C3F C7F FLAT 0.05 C4F C5F C6F C8F FLAT 0.05 C5F C8F C9F C13F FLAT 0.05 C1L C2L C3L C7L FLAT 0.05 C4L C5L C6L C8L FLAT 0.05 C5L C8L C9L C13L FLAT 0.05 C10L C11L C12L C14L FLAT 0.05 C11L C14L C15L C19L FLAT 0.05 C16L C17L C18L C20L FLAT 0.15 C20A C20J C20B C20K C20C C20L C17A C17J C17B C17K C17C C17L FLAT 0.05 C4I C5I C6I C8I FLAT 0.05 C5I C8I C9I C13I FLAT 0.05 C10I C11I C12I C14I FLAT 0.05 C1I C2I C3I C7I FLAT 0.05 C11I C14I C15I C19I FLAT 0.05 C5H C8H C9H C13H FLAT 0.05 C10F C11F C12F C14F FLAT 0.05 C11F C14F C15F C19F FLAT 0.05 C16F C17F C18F C20F FLAT 0.15 C20D C20H C20E C20I C20F C20G C17D C17H C17E C17I C17F C17G SIMU 0.01 0.02 2 O101 > O106 C101 > C122 N101 C123 N102 C124 N103 SIMU 0.01 0.02 2 O201 > O206 C201 > C222 N201 C223 N202 C224 N203 SIMU 0.01 0.02 2 O1AG O2AG O1BH O2BH O1CI O2CI O1DJ O2DJ O1EK O2EK O1FL = O2FL C1A > C19A C1B > C19B C1C > C19C C1D > C19D C1E > C19E C1F > C19F C1G = > C19G C1H > C19H C1I > C19I C1J > C19J C1K > C19K C1L > C19L C20A C20J = C20B C20K C20C C20L C20D C20H C20E C20I C20F C20G ISOR 0.01 0.02 Tb5 Tb3 Tb2 Tb4 Tb6 Tb1 EADP O1H > O8H O101 > O106 O201 > O206 O1AG O2AG O1BH O2BH O1CI O2CI O1DJ = O2DJ O1EK O2EK O1FL O2FL L.S. 5 0 2603 PLAN 20 SIZE 0.05 0.05 0.15 TEMP -173 BOND $H CONF ABIN fmap 2 53 acta MERG 2 OMIT 0 180 OMIT 0 1 -1 OMIT 0 1 1 OMIT 0 1 -7 OMIT 9 9 0 OMIT -1 2 -15 OMIT 11 13 0 OMIT 7 7 0 OMIT -3 15 0 REM REM REM WGHT 0.200000 FVAR 0.00943 TB1 5 0.457528 0.260952 0.245781 11.00000 0.12775 0.11500 = 0.13931 0.03443 -0.00578 -0.00330 TB2 5 0.554077 0.261172 0.246255 11.00000 0.12771 0.10901 = 0.15174 0.02862 -0.00038 -0.00264 TB3 5 0.505470 0.309889 0.294822 11.00000 0.11259 0.10141 = 0.11210 0.02697 0.00316 -0.00626 TB4 5 0.505844 0.180744 0.261689 11.00000 0.16943 0.15533 = 0.18516 0.01572 -0.01913 -0.02352 TB5 5 0.456401 0.228786 0.310712 11.00000 0.17529 0.13436 = 0.14886 0.02780 -0.00211 0.00910 TB6 5 0.554137 0.229215 0.310899 11.00000 0.14879 0.13997 = 0.18417 0.01430 0.00020 -0.00015 O1H 4 0.506119 0.231958 0.236785 11.00000 0.16744 O2H 4 0.505599 0.289963 0.256277 11.00000 0.16744 O3H 4 0.458374 0.279204 0.284644 11.00000 0.16744 O4H 4 0.458563 0.210748 0.271780 11.00000 0.16744 O5H 4 0.552862 0.211125 0.272118 11.00000 0.16744 O6H 4 0.552933 0.279628 0.285074 11.00000 0.16744 O7H 4 0.505134 0.257865 0.318987 11.00000 0.16744 O8H 4 0.505421 0.200986 0.300176 11.00000 0.16744 O101 4 0.477720 0.278596 0.210332 11.00000 0.16744 O102 4 0.534666 0.278715 0.210573 11.00000 0.16744 O103 4 0.674935 0.428856 0.059741 11.00000 0.16744 O104 4 0.646646 0.457362 0.030770 11.00000 0.16744 O105 4 0.354680 0.469337 0.029869 11.00000 0.16744 O106 4 0.325749 0.440613 0.058591 11.00000 0.16744 C101 1 0.506126 0.284449 0.203456 11.00000 0.17145 AFIX 66 C102 1 0.503257 0.303465 0.180590 11.00000 0.18155 C103 1 0.532284 0.311435 0.168007 11.00000 0.18798 AFIX 43 H103 2 0.553676 0.304993 0.174015 11.00000 -1.20000 AFIX 65 C104 1 0.530011 0.328829 0.146633 11.00000 0.18866 AFIX 43 H104 2 0.549849 0.334276 0.138033 11.00000 -1.20000 AFIX 65 C105 1 0.498711 0.338254 0.137841 11.00000 0.18811 C106 1 0.469683 0.330285 0.150424 11.00000 0.18376 AFIX 43 H106 2 0.448291 0.336727 0.144416 11.00000 -1.20000 AFIX 65 C107 1 0.471956 0.312891 0.171799 11.00000 0.18165 AFIX 43 H107 2 0.452117 0.307444 0.180399 11.00000 -1.20000 AFIX 0 C108 1 0.651400 0.438628 0.047587 11.00000 0.16892 AFIX 66 C109 1 0.619387 0.422926 0.056079 11.00000 0.17422 C110 1 0.589138 0.439585 0.052151 11.00000 0.17150 AFIX 43 H110 2 0.588927 0.460336 0.043768 11.00000 -1.20000 AFIX 65 C111 1 0.559199 0.425884 0.060488 11.00000 0.17519 AFIX 43 H111 2 0.538525 0.437270 0.057804 11.00000 -1.20000 AFIX 65 C112 1 0.559507 0.395522 0.072753 11.00000 0.17795 C113 1 0.589755 0.378862 0.076681 11.00000 0.17470 AFIX 43 H113 2 0.589966 0.358111 0.085063 11.00000 -1.20000 AFIX 65 C114 1 0.619695 0.392563 0.068344 11.00000 0.17484 AFIX 43 H114 2 0.640368 0.381177 0.071028 11.00000 -1.20000 AFIX 0 C115 1 0.349322 0.450937 0.046957 11.00000 0.17217 AFIX 66 C116 1 0.379374 0.434932 0.058181 11.00000 0.17840 C117 1 0.376884 0.403098 0.068266 11.00000 0.18672 AFIX 43 H117 2 0.355632 0.392236 0.069223 11.00000 -1.20000 AFIX 65 C118 1 0.405488 0.387158 0.076949 11.00000 0.19104 AFIX 43 H118 2 0.403786 0.365401 0.083842 11.00000 -1.20000 AFIX 65 C119 1 0.436583 0.403052 0.075549 11.00000 0.18551 C120 1 0.439074 0.434886 0.065464 11.00000 0.18039 AFIX 43 H120 2 0.460326 0.445748 0.064507 11.00000 -1.20000 AFIX 65 C121 1 0.410469 0.450826 0.056781 11.00000 0.17806 AFIX 43 H121 2 0.412172 0.472584 0.049888 11.00000 -1.20000 AFIX 66 C122 1 0.497468 0.357221 0.115202 11.00000 0.18667 N101 3 0.527700 0.364737 0.103967 11.00000 0.18695 C123 1 0.527736 0.383456 0.083097 11.00000 0.18375 N102 3 0.497540 0.394659 0.073460 11.00000 0.17924 C124 1 0.467308 0.387143 0.084694 11.00000 0.18302 N103 3 0.467271 0.368424 0.105565 11.00000 0.18202 AFIX 0 O201 4 0.440164 0.315302 0.246640 11.00000 0.16744 O202 4 0.468262 0.342549 0.275044 11.00000 0.16744 O203 4 0.457561 0.656204 0.275982 11.00000 0.16744 O204 4 0.429008 0.684225 0.247566 11.00000 0.16744 O205 4 0.288519 0.533481 0.096359 11.00000 0.16744 O206 4 0.288782 0.476454 0.096297 11.00000 0.16744 C201 1 0.450759 0.340426 0.257210 11.00000 0.16056 AFIX 66 C202 1 0.440393 0.373621 0.246578 11.00000 0.15010 C203 1 0.453880 0.403324 0.255492 11.00000 0.15141 AFIX 43 H203 2 0.469827 0.402597 0.268062 11.00000 -1.20000 AFIX 65 C204 1 0.444035 0.434089 0.246016 11.00000 0.15287 AFIX 43 H204 2 0.453252 0.454390 0.252109 11.00000 -1.20000 AFIX 65 C205 1 0.420703 0.435152 0.227625 11.00000 0.15078 C206 1 0.407216 0.405450 0.218710 11.00000 0.14940 AFIX 43 H206 2 0.391269 0.406176 0.206141 11.00000 -1.20000 AFIX 65 C207 1 0.417061 0.374684 0.228186 11.00000 0.14939 AFIX 43 H207 2 0.407843 0.354384 0.222093 11.00000 -1.20000 AFIX 0 C208 1 0.440337 0.659360 0.257825 11.00000 0.16470 AFIX 66 C209 1 0.432382 0.625687 0.246983 11.00000 0.15729 C210 1 0.421691 0.622796 0.223548 11.00000 0.15275 AFIX 43 H210 2 0.419253 0.642360 0.213998 11.00000 -1.20000 AFIX 65 C211 1 0.414569 0.591280 0.214085 11.00000 0.15481 AFIX 43 H211 2 0.407263 0.589304 0.198068 11.00000 -1.20000 AFIX 65 C212 1 0.418137 0.562656 0.228058 11.00000 0.15677 C213 1 0.428828 0.565546 0.251494 11.00000 0.15311 AFIX 43 H213 2 0.431266 0.545983 0.261043 11.00000 -1.20000 AFIX 65 C214 1 0.435950 0.597062 0.260956 11.00000 0.15061 AFIX 43 H214 2 0.443257 0.599038 0.276973 11.00000 -1.20000 AFIX 0 C215 1 0.295681 0.505114 0.103172 11.00000 0.16682 AFIX 66 C216 1 0.317726 0.503866 0.124824 11.00000 0.16621 C217 1 0.318339 0.474581 0.138327 11.00000 0.16778 AFIX 43 H217 2 0.304975 0.455830 0.133788 11.00000 -1.20000 AFIX 65 C218 1 0.338506 0.472731 0.158470 11.00000 0.16128 AFIX 43 H218 2 0.338925 0.452716 0.167699 11.00000 -1.20000 AFIX 65 C219 1 0.358059 0.500166 0.165112 11.00000 0.15647 C220 1 0.357446 0.529451 0.151609 11.00000 0.15901 AFIX 43 H220 2 0.370811 0.548202 0.156148 11.00000 -1.20000 AFIX 65 C221 1 0.337280 0.531302 0.131465 11.00000 0.16534 AFIX 43 H221 2 0.336861 0.551317 0.122237 11.00000 -1.20000 AFIX 66 C222 1 0.409697 0.468360 0.217304 11.00000 0.14934 N201 3 0.419379 0.498616 0.227643 11.00000 0.15489 C223 1 0.409003 0.528935 0.217742 11.00000 0.15552 N202 3 0.388945 0.528999 0.197502 11.00000 0.15239 C224 1 0.379263 0.498744 0.187163 11.00000 0.15226 N203 3 0.389639 0.468424 0.197063 11.00000 0.14676 AFIX 0 O1AG 4 0.470779 0.316058 0.322171 11.00000 0.16744 O2AG 4 0.441344 0.268904 0.332147 11.00000 0.16744 O1BH 4 0.056675 0.279415 0.724561 11.00000 0.16744 O2BH 4 0.028151 0.326586 0.734002 11.00000 0.16744 O1CI 4 0.235932 0.897461 0.547620 11.00000 0.16744 O2CI 4 0.254714 0.897486 0.509719 11.00000 0.16744 O1DJ 4 0.254377 0.091209 0.508657 11.00000 0.16744 O2DJ 4 0.235419 0.091738 0.546787 11.00000 0.16744 O1EK 4 0.040105 0.673118 0.734249 11.00000 0.16744 O2EK 4 0.068555 0.720501 0.725104 11.00000 0.16744 O1FL 4 0.432058 0.729914 0.331912 11.00000 0.16744 O2FL 4 0.460655 0.682260 0.322543 11.00000 0.16744 PART 1 C1A 1 0.448958 0.299476 0.331254 10.50000 0.17166 AFIX 66 C2A 1 0.423459 0.319322 0.345446 10.50000 0.17697 C3A 1 0.391048 0.306654 0.347941 10.50000 0.17726 AFIX 43 H3A 2 0.385217 0.285766 0.340837 10.50000 -1.20000 AFIX 65 C4A 1 0.367169 0.324547 0.360832 10.50000 0.18223 AFIX 43 H4A 2 0.345018 0.315889 0.362537 10.50000 -1.20000 AFIX 65 C5A 1 0.375701 0.355109 0.371227 10.50000 0.18772 C6A 1 0.408112 0.367778 0.368732 10.50000 0.18521 AFIX 43 H6A 2 0.413943 0.388666 0.375837 10.50000 -1.20000 AFIX 65 C7A 1 0.431991 0.349885 0.355842 10.50000 0.17982 AFIX 43 H7A 2 0.454142 0.358543 0.354136 10.50000 -1.20000 AFIX 66 C8A 1 0.350390 0.372742 0.386995 10.50000 0.19708 C9A 1 0.332369 0.354152 0.403607 10.50000 0.20158 AFIX 43 H9A 2 0.335642 0.330526 0.404744 10.50000 -1.20000 AFIX 65 C10A 1 0.309560 0.370131 0.418555 10.50000 0.20422 AFIX 43 H10A 2 0.297244 0.357425 0.429909 10.50000 -1.20000 AFIX 65 C11A 1 0.304772 0.404699 0.416892 10.50000 0.20609 C12A 1 0.322793 0.423289 0.400280 10.50000 0.20466 AFIX 43 H12A 2 0.319521 0.446915 0.399143 10.50000 -1.20000 AFIX 65 C13A 1 0.345602 0.407311 0.385331 10.50000 0.20016 AFIX 43 H13A 2 0.357919 0.420016 0.373978 10.50000 -1.20000 AFIX 66 C14A 1 0.281117 0.422447 0.434088 10.50000 0.20770 C15A 1 0.257413 0.445275 0.425717 10.50000 0.20899 AFIX 43 H15A 2 0.255343 0.449250 0.409131 10.50000 -1.20000 AFIX 65 C16A 1 0.236739 0.462288 0.441615 10.50000 0.21296 AFIX 43 H16A 2 0.220538 0.477890 0.435895 10.50000 -1.20000 AFIX 65 C17A 1 0.239768 0.456472 0.465883 10.50000 0.21160 C18A 1 0.263471 0.433643 0.474254 10.50000 0.20778 AFIX 43 H18A 2 0.265541 0.429668 0.490840 10.50000 -1.20000 AFIX 65 C19A 1 0.284146 0.416631 0.458356 10.50000 0.20680 AFIX 43 H19A 2 0.300346 0.401028 0.464077 10.50000 -1.20000 AFIX 0 C1B 1 0.046582 0.308152 0.722894 10.50000 0.17165 AFIX 66 C2B 1 0.060533 0.325670 0.701478 10.50000 0.17762 C3B 1 0.088402 0.346531 0.703880 10.50000 0.18171 AFIX 43 H3B 2 0.098747 0.349267 0.718980 10.50000 -1.20000 AFIX 65 C4B 1 0.101136 0.363387 0.684189 10.50000 0.18508 AFIX 43 H4B 2 0.120183 0.377645 0.685831 10.50000 -1.20000 AFIX 65 C5B 1 0.086000 0.359384 0.662096 10.50000 0.18781 C6B 1 0.058130 0.338523 0.659694 10.50000 0.18638 AFIX 43 H6B 2 0.047786 0.335787 0.644594 10.50000 -1.20000 AFIX 65 C7B 1 0.045396 0.321666 0.679385 10.50000 0.18167 AFIX 43 H7B 2 0.026349 0.307409 0.677743 10.50000 -1.20000 AFIX 66 C8B 1 0.100180 0.377395 0.640822 10.50000 0.19136 C9B 1 0.079481 0.385475 0.621742 10.50000 0.19158 AFIX 43 H9B 2 0.056258 0.379838 0.622189 10.50000 -1.20000 AFIX 65 C10B 1 0.092760 0.401803 0.602008 10.50000 0.19465 AFIX 43 H10B 2 0.078613 0.407325 0.588968 10.50000 -1.20000 AFIX 65 C11B 1 0.126739 0.410051 0.601355 10.50000 0.19887 C12B 1 0.147438 0.401971 0.620435 10.50000 0.19600 AFIX 43 H12B 2 0.170661 0.407608 0.619988 10.50000 -1.20000 AFIX 65 C13B 1 0.134160 0.385643 0.640169 10.50000 0.19350 AFIX 43 H13B 2 0.148307 0.380121 0.653209 10.50000 -1.20000 AFIX 66 C14B 1 0.141344 0.427520 0.580087 10.50000 0.20781 C15B 1 0.134783 0.415850 0.557262 10.50000 0.21128 AFIX 43 H15B 2 0.120588 0.396884 0.554997 10.50000 -1.20000 AFIX 65 C16B 1 0.148991 0.431930 0.537751 10.50000 0.21434 AFIX 43 H16B 2 0.144507 0.423954 0.522151 10.50000 -1.20000 AFIX 65 C17B 1 0.169760 0.459680 0.541065 10.50000 0.21365 C18B 1 0.176321 0.471350 0.563889 10.50000 0.21093 AFIX 43 H18B 2 0.190516 0.490316 0.566154 10.50000 -1.20000 AFIX 65 C19B 1 0.162113 0.455270 0.583401 10.50000 0.21018 AFIX 43 H19B 2 0.166598 0.463246 0.599000 10.50000 -1.20000 AFIX 0 C1C 1 0.243132 0.886307 0.528232 10.50000 0.16958 AFIX 66 C2C 1 0.236587 0.849184 0.525513 10.50000 0.17191 C3C 1 0.240360 0.834689 0.503186 10.50000 0.17410 AFIX 43 H3C 2 0.246374 0.848266 0.489953 10.50000 -1.20000 AFIX 65 C4C 1 0.235334 0.800330 0.500222 10.50000 0.17581 AFIX 43 H4C 2 0.237913 0.790424 0.484962 10.50000 -1.20000 AFIX 65 C5C 1 0.226535 0.780465 0.519584 10.50000 0.17663 C6C 1 0.222761 0.794959 0.541910 10.50000 0.17489 AFIX 43 H6C 2 0.216747 0.781383 0.555143 10.50000 -1.20000 AFIX 65 C7C 1 0.227787 0.829319 0.544875 10.50000 0.17238 AFIX 43 H7C 2 0.225208 0.839225 0.560134 10.50000 -1.20000 AFIX 66 C8C 1 0.221929 0.743226 0.516211 10.50000 0.18252 C9C 1 0.246709 0.724917 0.504515 10.50000 0.18417 AFIX 43 H9C 2 0.266186 0.735988 0.498622 10.50000 -1.20000 AFIX 65 C10C 1 0.242992 0.690411 0.501441 10.50000 0.18789 AFIX 43 H10C 2 0.259928 0.677898 0.493447 10.50000 -1.20000 AFIX 65 C11C 1 0.214495 0.674214 0.510062 10.50000 0.19171 C12C 1 0.189715 0.692522 0.521758 10.50000 0.18633 AFIX 43 H12C 2 0.170238 0.681451 0.527650 10.50000 -1.20000 AFIX 65 C13C 1 0.193431 0.727028 0.524832 10.50000 0.18312 AFIX 43 H13C 2 0.176495 0.739541 0.532826 10.50000 -1.20000 AFIX 66 C14C 1 0.211231 0.636872 0.507084 10.50000 0.19989 C15C 1 0.239973 0.617559 0.503600 10.50000 0.20499 AFIX 43 H15C 2 0.261389 0.628105 0.502709 10.50000 -1.20000 AFIX 65 C16C 1 0.237380 0.582814 0.501420 10.50000 0.20835 AFIX 43 H16C 2 0.257024 0.569615 0.499039 10.50000 -1.20000 AFIX 65 C17C 1 0.206045 0.567383 0.502723 10.50000 0.20903 C18C 1 0.177302 0.586695 0.506207 10.50000 0.20422 AFIX 43 H18C 2 0.155886 0.576148 0.507098 10.50000 -1.20000 AFIX 65 C19C 1 0.179895 0.621440 0.508388 10.50000 0.20353 AFIX 43 H19C 2 0.160251 0.634639 0.510768 10.50000 -1.20000 AFIX 0 C1D 1 0.245881 0.101809 0.527932 10.50000 0.17441 AFIX 66 C2D 1 0.249574 0.139073 0.528433 10.50000 0.18205 C3D 1 0.258764 0.155173 0.549384 10.50000 0.18529 AFIX 43 H3D 2 0.262647 0.142396 0.563389 10.50000 -1.20000 AFIX 65 C4D 1 0.262272 0.189968 0.549843 10.50000 0.18752 AFIX 43 H4D 2 0.268552 0.200972 0.564162 10.50000 -1.20000 AFIX 65 C5D 1 0.256590 0.208664 0.529352 10.50000 0.19206 C6D 1 0.247401 0.192564 0.508401 10.50000 0.18833 AFIX 43 H6D 2 0.243518 0.205342 0.494395 10.50000 -1.20000 AFIX 65 C7D 1 0.243893 0.157769 0.507941 10.50000 0.18409 AFIX 43 H7D 2 0.237612 0.146766 0.493622 10.50000 -1.20000 AFIX 66 C8D 1 0.260156 0.245843 0.530061 10.50000 0.20176 C9D 1 0.243570 0.263997 0.547632 10.50000 0.20362 AFIX 43 H9D 2 0.229809 0.252647 0.558873 10.50000 -1.20000 AFIX 65 C10D 1 0.247119 0.298758 0.548755 10.50000 0.20617 AFIX 43 H10D 2 0.235784 0.311165 0.560764 10.50000 -1.20000 AFIX 65 C11D 1 0.267254 0.315365 0.532307 10.50000 0.20898 C12D 1 0.283840 0.297212 0.514736 10.50000 0.20639 AFIX 43 H12D 2 0.297601 0.308563 0.503495 10.50000 -1.20000 AFIX 65 C13D 1 0.280291 0.262451 0.513613 10.50000 0.20465 AFIX 43 H13D 2 0.291627 0.250044 0.501604 10.50000 -1.20000 AFIX 66 C14D 1 0.271235 0.352796 0.533784 10.50000 0.21272 C15D 1 0.242964 0.373292 0.535199 10.50000 0.21487 AFIX 43 H15D 2 0.221115 0.363609 0.534793 10.50000 -1.20000 AFIX 65 C16D 1 0.246660 0.407958 0.537208 10.50000 0.21495 AFIX 43 H16D 2 0.227337 0.421966 0.538175 10.50000 -1.20000 AFIX 65 C17D 1 0.278628 0.422127 0.537802 10.50000 0.21408 C18D 1 0.306900 0.401630 0.536387 10.50000 0.21529 AFIX 43 H18D 2 0.328749 0.411314 0.536792 10.50000 -1.20000 AFIX 65 C19D 1 0.303204 0.366965 0.534378 10.50000 0.21607 AFIX 43 H19D 2 0.322527 0.352956 0.533411 10.50000 -1.20000 AFIX 0 C1E 1 0.060135 0.691435 0.724605 10.50000 0.17267 AFIX 66 C2E 1 0.080341 0.672314 0.706905 10.50000 0.17831 C3E 1 0.105901 0.688249 0.694345 10.50000 0.17866 AFIX 43 H3E 2 0.110427 0.711420 0.697001 10.50000 -1.20000 AFIX 65 C4E 1 0.124838 0.670284 0.677900 10.50000 0.18203 AFIX 43 H4E 2 0.142307 0.681175 0.669316 10.50000 -1.20000 AFIX 65 C5E 1 0.118215 0.636382 0.674015 10.50000 0.18873 C6E 1 0.092655 0.620446 0.686574 10.50000 0.18506 AFIX 43 H6E 2 0.088129 0.597276 0.683918 10.50000 -1.20000 AFIX 65 C7E 1 0.073718 0.638411 0.703019 10.50000 0.18155 AFIX 43 H7E 2 0.056249 0.627520 0.711603 10.50000 -1.20000 AFIX 66 C8E 1 0.138565 0.617071 0.656530 10.50000 0.19887 C9E 1 0.137636 0.625695 0.632595 10.50000 0.20121 AFIX 43 H9E 2 0.123931 0.643855 0.627411 10.50000 -1.20000 AFIX 65 C10E 1 0.156758 0.607749 0.616247 10.50000 0.20330 AFIX 43 H10E 2 0.156123 0.613643 0.599889 10.50000 -1.20000 AFIX 65 C11E 1 0.176810 0.581177 0.623833 10.50000 0.20551 C12E 1 0.177739 0.572553 0.647768 10.50000 0.20432 AFIX 43 H12E 2 0.191443 0.554393 0.652952 10.50000 -1.20000 AFIX 65 C13E 1 0.158617 0.590499 0.664116 10.50000 0.20107 AFIX 43 H13E 2 0.159252 0.584604 0.680474 10.50000 -1.20000 AFIX 66 C14E 1 0.197804 0.562650 0.606426 10.50000 0.21041 C15E 1 0.199004 0.573127 0.582870 10.50000 0.21592 AFIX 43 H15E 2 0.185860 0.591771 0.577818 10.50000 -1.20000 AFIX 65 C16E 1 0.219435 0.556327 0.566704 10.50000 0.21613 AFIX 43 H16E 2 0.220255 0.563489 0.550605 10.50000 -1.20000 AFIX 65 C17E 1 0.238666 0.529049 0.574096 10.50000 0.21432 C18E 1 0.237466 0.518571 0.597652 10.50000 0.21402 AFIX 43 H18E 2 0.250610 0.499927 0.602703 10.50000 -1.20000 AFIX 65 C19E 1 0.217036 0.535371 0.613817 10.50000 0.21050 AFIX 43 H19E 2 0.216216 0.528209 0.629917 10.50000 -1.20000 AFIX 0 C1F 1 0.441503 0.701350 0.332860 10.50000 0.17601 AFIX 66 C2F 1 0.425239 0.682812 0.352749 10.50000 0.18444 C3F 1 0.403894 0.655906 0.348070 10.50000 0.18956 AFIX 43 H3F 2 0.398858 0.649926 0.332113 10.50000 -1.20000 AFIX 65 C4F 1 0.389919 0.637750 0.366737 10.50000 0.19430 AFIX 43 H4F 2 0.375330 0.619361 0.363539 10.50000 -1.20000 AFIX 65 C5F 1 0.397288 0.646499 0.390085 10.50000 0.19682 C6F 1 0.418632 0.673405 0.394765 10.50000 0.19494 AFIX 43 H6F 2 0.423669 0.679385 0.410722 10.50000 -1.20000 AFIX 65 C7F 1 0.432608 0.691562 0.376098 10.50000 0.18876 AFIX 43 H7F 2 0.447197 0.709951 0.379296 10.50000 -1.20000 AFIX 66 C8F 1 0.383114 0.626615 0.410261 10.50000 0.20195 C9F 1 0.388219 0.592035 0.411150 10.50000 0.20502 AFIX 43 H9F 2 0.400254 0.581084 0.398780 10.50000 -1.20000 AFIX 65 C10F 1 0.375716 0.573478 0.430139 10.50000 0.20716 AFIX 43 H10F 2 0.379206 0.549844 0.430747 10.50000 -1.20000 AFIX 65 C11F 1 0.358107 0.589500 0.448239 10.50000 0.21032 C12F 1 0.353001 0.624080 0.447350 10.50000 0.20653 AFIX 43 H12F 2 0.340967 0.635031 0.459721 10.50000 -1.20000 AFIX 65 C13F 1 0.365504 0.642638 0.428361 10.50000 0.20378 AFIX 43 H13F 2 0.362015 0.666272 0.427753 10.50000 -1.20000 AFIX 66 C14F 1 0.344431 0.569540 0.468402 10.50000 0.21474 C15F 1 0.319990 0.545280 0.464074 10.50000 0.21865 AFIX 43 H15F 2 0.312231 0.541493 0.448328 10.50000 -1.20000 AFIX 65 C16F 1 0.306902 0.526560 0.482785 10.50000 0.22148 AFIX 43 H16F 2 0.290198 0.509980 0.479827 10.50000 -1.20000 AFIX 65 C17F 1 0.318255 0.532100 0.505824 10.50000 0.22126 C18F 1 0.342696 0.556360 0.510152 10.50000 0.22023 AFIX 43 H18F 2 0.350455 0.560146 0.525898 10.50000 -1.20000 AFIX 65 C19F 1 0.355784 0.575080 0.491441 10.50000 0.21941 AFIX 43 H19F 2 0.372488 0.591660 0.494399 10.50000 -1.20000 AFIX 0 PART 0 PART 2 C1G 1 0.452304 0.297596 0.332810 10.50000 0.17160 AFIX 66 C2G 1 0.438214 0.315941 0.353682 10.50000 0.17662 C3G 1 0.409310 0.304653 0.365084 10.50000 0.17905 AFIX 43 H3G 2 0.398465 0.284702 0.359808 10.50000 -1.20000 AFIX 65 C4G 1 0.396273 0.322558 0.384207 10.50000 0.18487 AFIX 43 H4G 2 0.376518 0.314843 0.391999 10.50000 -1.20000 AFIX 65 C5G 1 0.412140 0.351751 0.391927 10.50000 0.18790 C6G 1 0.441043 0.363039 0.380525 10.50000 0.18282 AFIX 43 H6G 2 0.451888 0.382991 0.385802 10.50000 -1.20000 AFIX 65 C7G 1 0.454081 0.345135 0.361403 10.50000 0.17837 AFIX 43 H7G 2 0.473836 0.352850 0.353610 10.50000 -1.20000 AFIX 66 C8G 1 0.397942 0.371319 0.411935 10.50000 0.19725 C9G 1 0.378165 0.399391 0.407236 10.50000 0.19865 AFIX 43 H9G 2 0.374124 0.406084 0.391279 10.50000 -1.20000 AFIX 65 C10G 1 0.364301 0.417670 0.425886 10.50000 0.20052 AFIX 43 H10G 2 0.350784 0.436856 0.422674 10.50000 -1.20000 AFIX 65 C11G 1 0.370213 0.407877 0.449233 10.50000 0.20259 C12G 1 0.389990 0.379805 0.453932 10.50000 0.19985 AFIX 43 H12G 2 0.394031 0.373112 0.469889 10.50000 -1.20000 AFIX 65 C13G 1 0.403855 0.361525 0.435283 10.50000 0.19923 AFIX 43 H13G 2 0.417372 0.342339 0.438494 10.50000 -1.20000 AFIX 66 C14G 1 0.353446 0.426034 0.468831 10.50000 0.20426 C15G 1 0.371085 0.447827 0.483603 10.50000 0.20928 AFIX 43 H15G 2 0.394472 0.451384 0.481172 10.50000 -1.20000 AFIX 65 C16G 1 0.354504 0.464416 0.501931 10.50000 0.20765 AFIX 43 H16G 2 0.366559 0.479310 0.512027 10.50000 -1.20000 AFIX 65 C17G 1 0.320284 0.459211 0.505488 10.50000 0.20660 C18G 1 0.302645 0.437418 0.490716 10.50000 0.20681 AFIX 43 H18G 2 0.279257 0.433861 0.493147 10.50000 -1.20000 AFIX 65 C19G 1 0.319225 0.420829 0.472387 10.50000 0.20575 AFIX 43 H19G 2 0.307170 0.405935 0.462291 10.50000 -1.20000 AFIX 0 C1H 1 0.047870 0.308915 0.724288 10.50000 0.17167 AFIX 66 C2H 1 0.068860 0.326457 0.706266 10.50000 0.17783 C3H 1 0.057527 0.355031 0.694478 10.50000 0.18159 AFIX 43 H3H 2 0.036006 0.364104 0.698079 10.50000 -1.20000 AFIX 65 C4H 1 0.077684 0.370330 0.677422 10.50000 0.18432 AFIX 43 H4H 2 0.069938 0.389859 0.669365 10.50000 -1.20000 AFIX 65 C5H 1 0.109173 0.357054 0.672153 10.50000 0.18756 C6H 1 0.120506 0.328480 0.683941 10.50000 0.18279 AFIX 43 H6H 2 0.142027 0.319407 0.680340 10.50000 -1.20000 AFIX 65 C7H 1 0.100349 0.313181 0.700997 10.50000 0.17967 AFIX 43 H7H 2 0.108095 0.293652 0.709054 10.50000 -1.20000 AFIX 66 C8H 1 0.131257 0.373453 0.654184 10.50000 0.19080 C9H 1 0.140230 0.407007 0.657099 10.50000 0.19306 AFIX 43 H9H 2 0.132032 0.419353 0.670348 10.50000 -1.20000 AFIX 65 C10H 1 0.161199 0.422498 0.640627 10.50000 0.19577 AFIX 43 H10H 2 0.167331 0.445431 0.642619 10.50000 -1.20000 AFIX 65 C11H 1 0.173194 0.404435 0.621241 10.50000 0.19769 C12H 1 0.164221 0.370881 0.618326 10.50000 0.19491 AFIX 43 H12H 2 0.172419 0.358536 0.605076 10.50000 -1.20000 AFIX 65 C13H 1 0.143253 0.355390 0.634797 10.50000 0.19312 AFIX 43 H13H 2 0.137120 0.332457 0.632805 10.50000 -1.20000 AFIX 66 C14H 1 0.195559 0.421722 0.603927 10.50000 0.20418 C15H 1 0.183235 0.449073 0.591222 10.50000 0.20890 AFIX 43 H15H 2 0.160476 0.455873 0.593123 10.50000 -1.20000 AFIX 65 C16H 1 0.204212 0.466473 0.575736 10.50000 0.21047 AFIX 43 H16H 2 0.195789 0.485166 0.567053 10.50000 -1.20000 AFIX 65 C17H 1 0.237512 0.456523 0.572955 10.50000 0.21134 C18H 1 0.249837 0.429173 0.585660 10.50000 0.20866 AFIX 43 H18H 2 0.272596 0.422373 0.583759 10.50000 -1.20000 AFIX 65 C19H 1 0.228861 0.411773 0.601146 10.50000 0.20667 AFIX 43 H19H 2 0.237284 0.393080 0.609829 10.50000 -1.20000 AFIX 0 C1I 1 0.246725 0.886794 0.528807 10.50000 0.16954 AFIX 66 C2I 1 0.251029 0.849570 0.530571 10.50000 0.17199 C3I 1 0.259008 0.830481 0.510650 10.50000 0.17392 AFIX 43 H3I 2 0.261690 0.841097 0.495640 10.50000 -1.20000 AFIX 65 C4I 1 0.263062 0.795860 0.512692 10.50000 0.17567 AFIX 43 H4I 2 0.268515 0.782813 0.499077 10.50000 -1.20000 AFIX 65 C5I 1 0.259138 0.780327 0.534654 10.50000 0.17677 C6I 1 0.251159 0.799416 0.554575 10.50000 0.17358 AFIX 43 H6I 2 0.248477 0.788800 0.569585 10.50000 -1.20000 AFIX 65 C7I 1 0.247105 0.834037 0.552534 10.50000 0.17251 AFIX 43 H7I 2 0.241651 0.847083 0.566149 10.50000 -1.20000 AFIX 66 C8I 1 0.263475 0.743246 0.536838 10.50000 0.18523 C9I 1 0.293552 0.728255 0.529986 10.50000 0.19046 AFIX 43 H9I 2 0.311528 0.741726 0.524210 10.50000 -1.20000 AFIX 65 C10I 1 0.297327 0.693556 0.531586 10.50000 0.19467 AFIX 43 H10I 2 0.317883 0.683311 0.526903 10.50000 -1.20000 AFIX 65 C11I 1 0.271025 0.673847 0.540038 10.50000 0.19554 C12I 1 0.240948 0.688837 0.546891 10.50000 0.18819 AFIX 43 H12I 2 0.222972 0.675366 0.552667 10.50000 -1.20000 AFIX 65 C13I 1 0.237172 0.723536 0.545291 10.50000 0.18463 AFIX 43 H13I 2 0.216616 0.733781 0.549974 10.50000 -1.20000 AFIX 66 C14I 1 0.274505 0.636588 0.540670 10.50000 0.20221 C15I 1 0.270784 0.618495 0.519689 10.50000 0.20464 AFIX 43 H15I 2 0.266160 0.629944 0.505230 10.50000 -1.20000 AFIX 65 C16I 1 0.273829 0.583651 0.519864 10.50000 0.20823 AFIX 43 H16I 2 0.271286 0.571286 0.505525 10.50000 -1.20000 AFIX 65 C17I 1 0.280595 0.566900 0.541020 10.50000 0.21063 C18I 1 0.284315 0.584992 0.562000 10.50000 0.20579 AFIX 43 H18I 2 0.288940 0.573543 0.576459 10.50000 -1.20000 AFIX 65 C19I 1 0.281271 0.619835 0.561825 10.50000 0.20690 AFIX 43 H19I 2 0.283814 0.632201 0.576165 10.50000 -1.20000 AFIX 0 C1J 1 0.243035 0.102430 0.527323 10.50000 0.17437 AFIX 66 C2J 1 0.237179 0.139733 0.525148 10.50000 0.18180 C3J 1 0.234554 0.159747 0.545325 10.50000 0.18526 AFIX 43 H3J 2 0.235940 0.149833 0.560659 10.50000 -1.20000 AFIX 65 C4J 1 0.229902 0.194266 0.543066 10.50000 0.18893 AFIX 43 H4J 2 0.228108 0.207944 0.556856 10.50000 -1.20000 AFIX 65 C5J 1 0.227874 0.208771 0.520630 10.50000 0.19216 C6J 1 0.230498 0.188758 0.500453 10.50000 0.18780 AFIX 43 H6J 2 0.229112 0.198672 0.485119 10.50000 -1.20000 AFIX 65 C7J 1 0.235150 0.154239 0.502711 10.50000 0.18414 AFIX 43 H7J 2 0.236944 0.140560 0.488921 10.50000 -1.20000 AFIX 66 C8J 1 0.223449 0.246099 0.517905 10.50000 0.20229 C9J 1 0.250651 0.267441 0.521644 10.50000 0.20498 AFIX 43 H9J 2 0.271814 0.258439 0.526253 10.50000 -1.20000 AFIX 65 C10J 1 0.246890 0.301954 0.518638 10.50000 0.20765 AFIX 43 H10J 2 0.265481 0.316540 0.521193 10.50000 -1.20000 AFIX 65 C11J 1 0.215926 0.315126 0.511893 10.50000 0.21080 C12J 1 0.188723 0.293785 0.508155 10.50000 0.20841 AFIX 43 H12J 2 0.167561 0.302788 0.503546 10.50000 -1.20000 AFIX 65 C13J 1 0.192485 0.259272 0.511161 10.50000 0.20523 AFIX 43 H13J 2 0.173893 0.244686 0.508606 10.50000 -1.20000 AFIX 66 C14J 1 0.212067 0.352543 0.508953 10.50000 0.21474 C15J 1 0.223002 0.373775 0.527004 10.50000 0.21529 AFIX 43 H15J 2 0.232758 0.364604 0.540993 10.50000 -1.20000 AFIX 65 C16J 1 0.219663 0.408424 0.524588 10.50000 0.21616 AFIX 43 H16J 2 0.227137 0.422935 0.536924 10.50000 -1.20000 AFIX 65 C17J 1 0.205388 0.421842 0.504120 10.50000 0.21631 C18J 1 0.194453 0.400610 0.486069 10.50000 0.21669 AFIX 43 H18J 2 0.184697 0.409781 0.472081 10.50000 -1.20000 AFIX 65 C19J 1 0.197792 0.365961 0.488486 10.50000 0.21710 AFIX 43 H19J 2 0.190318 0.351450 0.476149 10.50000 -1.20000 AFIX 0 C1K 1 0.058598 0.691795 0.722573 10.50000 0.17267 AFIX 66 C2K 1 0.071184 0.674024 0.700404 10.50000 0.17840 C3K 1 0.071500 0.690150 0.678481 10.50000 0.18079 AFIX 43 H3K 2 0.064186 0.712842 0.677242 10.50000 -1.20000 AFIX 65 C4K 1 0.082518 0.673075 0.658372 10.50000 0.18693 AFIX 43 H4K 2 0.082734 0.684097 0.643389 10.50000 -1.20000 AFIX 65 C5K 1 0.093220 0.639874 0.660186 10.50000 0.18916 C6K 1 0.092904 0.623748 0.682108 10.50000 0.18504 AFIX 43 H6K 2 0.100218 0.601056 0.683348 10.50000 -1.20000 AFIX 65 C7K 1 0.081886 0.640822 0.702218 10.50000 0.18158 AFIX 43 H7K 2 0.081670 0.629800 0.717201 10.50000 -1.20000 AFIX 66 C8K 1 0.106051 0.621126 0.638511 10.50000 0.20022 C9K 1 0.139232 0.610075 0.638099 10.50000 0.20138 AFIX 43 H9K 2 0.153558 0.614273 0.651288 10.50000 -1.20000 AFIX 65 C10K 1 0.151452 0.592883 0.618390 10.50000 0.20327 AFIX 43 H10K 2 0.174130 0.585331 0.618109 10.50000 -1.20000 AFIX 65 C11K 1 0.130491 0.586742 0.599093 10.50000 0.20537 C12K 1 0.097310 0.597792 0.599505 10.50000 0.19983 AFIX 43 H12K 2 0.082984 0.593594 0.586316 10.50000 -1.20000 AFIX 65 C13K 1 0.085090 0.614984 0.619214 10.50000 0.19976 AFIX 43 H13K 2 0.062412 0.622537 0.619495 10.50000 -1.20000 AFIX 66 C14K 1 0.144420 0.567952 0.577895 10.50000 0.21415 C15K 1 0.178048 0.572224 0.571803 10.50000 0.21600 AFIX 43 H15K 2 0.191760 0.587323 0.580610 10.50000 -1.20000 AFIX 65 C16K 1 0.191611 0.554405 0.552825 10.50000 0.21647 AFIX 43 H16K 2 0.214594 0.557325 0.548661 10.50000 -1.20000 AFIX 65 C17K 1 0.171547 0.532313 0.539938 10.50000 0.21868 C18K 1 0.137920 0.528041 0.546030 10.50000 0.22028 AFIX 43 H18K 2 0.124208 0.512942 0.537223 10.50000 -1.20000 AFIX 65 C19K 1 0.124356 0.545860 0.565009 10.50000 0.21888 AFIX 43 H19K 2 0.101374 0.542940 0.569172 10.50000 -1.20000 AFIX 0 C1L 1 0.439875 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-0.76 0 8 0 290.50 15.11 2 8 0 -48.85 7.66 4 8 0 -21.08 -0.46 6 8 0 -420.55 -1.87 8 8 0 -125.07 1.23 -7 9 0 147.26 -3.95 -5 9 0 -54.44 0.64 -3 9 0 -183.56 -14.89 -1 9 0 -85.60 -3.95 1 9 0 140.55 0.50 3 9 0 -158.74 2.98 5 9 0 33.11 0.26 7 9 0 171.00 0.42 9 9 0 -72.62 0.50 -8 10 0 -361.46 2.25 -6 10 0 -48.44 0.22 -4 10 0 -60.11 -2.19 -2 10 0 -93.88 -5.07 0 10 0 170.38 1.81 2 10 0 -13.73 -5.10 4 10 0 -93.69 -2.19 6 10 0 -80.07 2.38 8 10 0 321.97 1.03 10 10 0 91.05 -4.51 -9 11 0 -222.82 -0.98 -7 11 0 168.19 0.69 -5 11 0 215.25 -2.55 -3 11 0 -196.38 -1.17 -1 11 0 -96.70 -6.65 1 11 0 -42.00 -0.98 3 11 0 179.69 0.16 5 11 0 -0.09 2.95 7 11 0 -38.92 -0.71 9 11 0 -252.33 -1.29 11 11 0 -100.30 1.25 -10 12 0 43.70 -32.66 -8 12 0 79.53 0.35 -6 12 0 -60.80 0.39 -4 12 0 -38.23 -2.98 -2 12 0 52.21 -1.77 0 12 0 -265.55 -5.58 2 12 0 79.79 1.62 4 12 0 -89.29 0.29 6 12 0 -53.00 -5.23 8 12 0 65.85 1.02 10 12 0 185.29 13.00 12 12 0 79.97 -2.11 -11 13 0 -26.86 7.06 -9 13 0 36.50 3.46 -7 13 0 -67.19 -2.62 -5 13 0 133.51 -2.62 -3 13 0 47.33 -1.57 -1 13 0 69.47 -2.35 1 13 0 88.39 -0.67 3 13 0 102.71 -2.62 5 13 0 37.41 -1.12 7 13 0 -10.48 -0.27 9 13 0 7.02 0.18 11 13 0 33.16 -0.68 13 13 0 -12.23 -0.86 -12 14 0 -72.21 -9.27 -10 14 0 162.09 -2.04 -8 14 0 52.14 -5.22 -6 14 0 102.37 0.17 -4 14 0 67.66 -2.48 -2 14 0 -53.73 7.16 0 14 0 54.98 2.96 2 14 0 -23.51 3.50 4 14 0 8.53 -2.66 6 14 0 169.40 -1.55 8 14 0 64.11 2.24 10 14 0 232.28 5.06 12 14 0 -33.86 2.09 14 14 0 109.20 1.75 -13 15 0 -24.95 1.06 -11 15 0 147.57 -0.57 -9 15 0 -75.00 -1.09 -7 15 0 157.61 1.36 -5 15 0 24.61 -0.94 -3 15 0 -132.82 -2.14 -1 15 0 -43.99 -3.94 1 15 0 -129.48 -0.81 3 15 0 32.21 1.07 5 15 0 -55.60 -3.91 7 15 0 -46.09 -2.22 9 15 0 161.04 0.32 11 15 0 108.78 -2.14 13 15 0 58.66 -1.78 15 15 0 193.21 0.35 -14 16 0 -218.66 2.99 -12 16 0 123.42 -1.73 -10 16 0 -1.79 -4.47 -8 16 0 -189.97 3.54 -6 16 0 -10.96 0.86 -4 16 0 -57.19 2.92 -2 16 0 194.79 -7.64 0 16 0 -95.47 -2.81 2 16 0 -163.50 3.95 4 16 0 -70.31 -4.31 6 16 0 122.83 -2.16 8 16 0 218.26 -0.10 10 16 0 -87.04 -2.33 12 16 0 -20.84 4.40 14 16 0 64.11 -1.34 -13 17 0 81.45 0.50 -11 17 0 101.81 -0.14 -9 17 0 -9.16 -1.84 -7 17 0 142.67 -1.18 -5 17 0 -21.12 2.01 -3 17 0 -48.52 -2.95 -1 17 0 -22.36 1.03 1 17 0 42.71 0.08 3 17 0 -68.20 1.41 5 17 0 -57.76 -1.00 7 17 0 -87.77 -5.47 9 17 0 91.57 -1.90 11 17 0 -87.63 0.45 13 17 0 -46.79 1.20 -12 18 0 106.00 3.35 -10 18 0 -36.85 -2.36 -8 18 0 -114.21 4.57 -6 18 0 12.64 -0.38 -4 18 0 80.52 -3.22 -2 18 0 -93.08 -15.66 0 18 0 162.24 5.19 2 18 0 -60.88 -32.38 4 18 0 134.89 -2.57 6 18 0 13.73 -3.38 8 18 0 -81.79 -4.34 10 18 0 75.43 -2.60 12 18 0 16.47 2.91 -11 19 0 -146.80 -1.46 -9 19 0 14.23 0.25 -7 19 0 -139.56 1.44 -5 19 0 -72.79 -2.09 -3 19 0 74.54 -1.78 -1 19 0 3.87 0.35 1 19 0 26.11 2.55 3 19 0 10.83 -1.11 5 19 0 0.26 -1.27 7 19 0 75.23 -2.58 9 19 0 -28.53 -14.01 11 19 0 -16.71 -1.51 -8 20 0 -43.70 0.26 -6 20 0 -6.49 3.28 -4 20 0 43.18 0.06 -2 20 0 131.09 -0.01 0 20 0 489.00 -16.37 2 20 0 140.25 0.96 4 20 0 49.65 -2.87 6 20 0 -0.61 -1.53 8 20 0 -85.94 -0.78 -5 21 0 -8.21 -0.04 -3 21 0 -141.18 -0.03 -1 21 0 -38.02 -9.26 1 21 0 -114.43 0.04 3 21 0 -4.96 -0.82 5 21 0 -69.43 -1.79 -2 22 0 -485.82 16.42 0 22 0 -187.73 -0.80 2 22 0 -576.63 13.27 0 1 3 -864.44 130.65 -1 2 13 167.11 -34.92 -7 14 21 63.06 -219.65 -5 14 21 -7.65 -33.37 -3 14 21 -49.33 -100.51 -6 15 21 -16.66 -3.87 -4 15 21 -54.07 70.82 7 13 22 -23.70 -50.59 -2 14 22 21.01 42.56 0 14 22 -128.57 -51.17 -3 15 22 -67.92 55.59 -1 15 22 -50.41 -48.65 1 15 22 -21.52 -78.24 -7 8 23 -53.46 25.98 -8 9 23 -115.22 136.57 8 9 23 32.96 -17.30 5 10 23 150.89 -94.92 7 10 23 80.84 -120.42 9 10 23 1.42 -38.18 6 11 23 -55.85 -13.57 8 11 23 -69.26 10.23 3 12 23 41.84 -17.05 2 13 23 -29.41 -62.07 3 14 23 36.41 -80.60 8 8 24 80.26 5.98 -7 9 24 144.69 -75.01 5 9 24 13.39 -83.96 7 9 24 119.95 -83.32 9 9 24 20.15 -81.65 6 10 24 32.79 -9.15 8 10 24 20.60 -116.25 10 10 24 242.26 31.17 3 11 24 -30.98 -86.52 5 11 24 -28.23 14.23 7 11 24 -10.92 -16.17 2 12 24 5.32 -14.49 4 12 24 -21.47 11.37 3 13 24 -0.79 50.12 2 14 24 4.16 4.77 8 9 25 -22.51 -83.87 7 10 25 -44.86 -24.92 4 11 25 -10.91 -22.27 6 11 25 3.19 -28.90 3 12 25 -32.23 58.96 5 12 25 10.46 20.93 2 13 25 18.50 -22.90 -10 20 0 6.49 -0.78 10 20 0 -3.43 3.07 -7 21 0 71.25 1.39 7 21 0 -156.91 -5.09 -4 22 0 42.78 0.85 4 22 0 88.24 -0.26 -13 18 1 62.28 11.80 13 18 1 -48.69 63.56 -12 19 1 22.20 -128.29 12 19 1 -71.15 -4.75 -8 21 1 -110.88 -17.54 8 21 1 -3.93 -102.21 -3 22 1 67.19 22.92 3 22 1 29.72 -46.29 -10 20 2 -64.89 -52.56 10 20 2 -65.45 97.93 -7 21 2 73.77 15.92 7 21 2 -151.36 68.13 -4 22 2 -21.34 -159.72 -2 22 2 -154.30 -18.21 2 22 2 -86.59 -85.67 4 22 2 -95.23 -78.49 -14 17 3 14.07 -23.09 14 17 3 -14.37 36.63 -13 18 3 16.99 37.07 13 18 3 -6.42 -92.19 -3 22 3 95.27 -131.44 -1 22 3 139.30 -174.18 1 22 3 185.02 -115.63 3 22 3 19.97 -180.37 0 0 4 -1091.94 -426.51 -11 19 4 -56.36 103.14 11 19 4 4.74 -13.13 -7 21 4 72.63 6.13 7 21 4 78.17 -63.06 -2 22 4 63.89 118.34 0 22 4 10.50 52.44 2 22 4 -4.34 113.98 -15 16 5 -23.08 11.51 15 16 5 14.28 -14.78 -14 17 5 -39.04 47.55 14 17 5 5.86 -57.49 -13 18 5 85.98 -23.29 13 18 5 111.06 100.14 -9 20 5 28.41 55.64 9 20 5 -124.85 18.28 -6 21 5 18.17 33.59 6 21 5 127.49 33.94 -3 22 5 -29.23 -20.77 -1 22 5 -6.33 -55.65 1 22 5 -6.68 -2.87 3 22 5 -8.89 14.16 -11 19 6 -41.86 184.66 11 19 6 110.52 -66.34 0 22 6 -9.88 116.61 -15 16 7 -45.49 14.37 15 16 7 -77.60 -4.33 -9 20 7 11.17 -34.68 9 20 7 12.50 -13.21 -6 21 7 -15.13 78.12 6 21 7 -70.97 7.09 -13 17 8 -7.01 37.36 13 17 8 -33.38 -12.19 -12 18 8 -96.35 59.99 12 18 8 -123.67 66.12 -8 20 8 -183.85 82.53 8 20 8 -128.46 -32.50 -5 21 8 -60.08 55.89 5 21 8 69.60 17.01 -10 19 9 -93.50 -82.01 10 19 9 -29.20 11.96 -7 20 9 -212.22 5.24 7 20 9 10.96 -48.58 -4 21 9 -29.01 85.42 4 21 9 -8.83 25.75 15 15 10 -50.48 -76.16 -14 16 10 83.48 -56.41 14 16 10 39.77 -11.92 -9 19 10 3.86 6.71 9 19 10 -31.10 -19.73 -3 21 10 -8.57 -15.50 -1 21 10 29.81 112.74 1 21 10 80.10 -63.36 3 21 10 30.82 -47.46 -12 17 11 4.72 21.45 12 17 11 -74.56 76.59 -11 18 11 38.16 72.85 11 18 11 69.25 -21.74 -2 21 11 38.23 29.08 0 21 11 114.94 -15.40 2 21 11 -22.06 57.26 -10 18 12 102.39 198.45 10 18 12 1.96 -50.49 -14 15 13 -28.66 16.58 14 15 13 -84.89 -16.80 -9 18 13 146.24 -16.10 9 18 13 18.06 69.71 -3 20 13 -32.62 33.86 3 20 13 56.15 -13.06 14 14 14 -3.66 55.24 -13 15 14 104.44 -16.74 13 15 14 -49.62 70.50 -12 16 14 -13.90 -28.25 12 16 14 13.23 -87.91 -2 20 14 9.84 37.87 0 20 14 92.24 -131.28 2 20 14 96.79 93.37 -11 16 15 -1.10 -67.36 11 16 15 10.32 19.56 -10 17 15 42.62 -50.48 10 17 15 86.86 -45.40 -4 19 15 -94.30 33.87 4 19 15 43.55 70.59 -9 17 16 -49.33 -9.23 9 17 16 39.23 -15.54 -3 19 16 -44.92 -55.11 -1 19 16 40.62 -56.40 1 19 16 -36.51 -33.41 3 19 16 100.75 -79.74 -8 17 17 -49.37 29.84 8 17 17 22.01 27.20 -5 18 17 73.28 -75.23 5 18 17 91.16 21.11 0 19 17 40.74 -22.34 13 13 18 70.95 43.02 -12 14 18 51.66 -81.05 12 14 18 -65.74 -106.72 -7 17 18 40.15 23.75 7 17 18 48.95 57.70 -4 18 18 -44.97 22.62 -2 18 18 -14.33 17.95 2 18 18 18.29 -75.77 4 18 18 -7.09 -51.84 -12 13 19 135.28 35.83 12 13 19 -9.42 65.95 -11 14 19 12.92 135.17 11 14 19 123.42 191.42 -10 15 19 16.07 -11.81 10 15 19 24.66 33.18 -6 17 19 -54.72 140.37 6 17 19 -68.54 -11.57 -1 18 19 19.08 60.25 1 18 19 -114.84 17.24 0 0 20 70.86 3.20 -11 13 20 -50.74 218.63 11 13 20 -11.92 137.82 -10 14 20 -149.94 127.32 10 14 20 -245.53 224.10 -9 15 20 -18.80 -46.07 9 15 20 -18.81 60.53 -6 16 20 -82.85 10.59 6 16 20 -142.20 -14.40 -3 17 20 16.73 -182.21 -1 17 20 58.17 -15.28 1 17 20 -52.72 -47.25 3 17 20 22.34 -105.06 -10 13 21 -179.95 -85.70 10 13 21 -88.46 -10.61 -9 14 21 -89.21 -96.48 9 14 21 -103.71 -18.52 -5 16 21 -62.06 -53.47 5 16 21 -123.68 4.41 -9 13 22 135.59 -90.32 9 13 22 68.59 -103.38 -8 14 22 42.82 12.67 8 14 22 -5.22 -57.28 -5 15 22 21.56 -21.45 5 15 22 -40.50 -8.10 -2 16 22 25.59 59.38 0 16 22 -97.06 12.02 2 16 22 -66.50 74.30 0 1 23 -102.25 -12.49 1 4 23 -15.87 5.17 -9 12 23 151.78 -29.32 7 12 23 48.97 -72.15 9 12 23 167.62 -102.30 -8 13 23 101.59 13.12 8 13 23 40.61 -6.78 -4 15 23 25.27 29.04 -2 15 23 -67.51 -18.96 0 15 23 -127.24 -33.96 2 15 23 28.03 4.63 4 15 23 52.24 -1.50 0 0 24 -76.48 -77.36 -2 4 24 -131.17 123.89 2 4 24 -38.32 96.25 4 4 24 -1.76 -9.04 -3 5 24 97.19 -93.91 -1 5 24 -11.88 -2.60 3 5 24 57.75 -52.57 5 5 24 -47.50 -10.41 -4 6 24 50.05 -59.00 -2 6 24 62.80 127.92 0 6 24 26.28 -102.95 4 6 24 -48.49 38.60 6 6 24 -134.34 -43.34 -5 7 24 -23.03 65.22 -3 7 24 -42.41 -1.46 -1 7 24 -112.91 -32.20 1 7 24 -41.21 -77.08 3 7 24 -83.67 91.69 5 7 24 -151.08 64.25 7 7 24 -32.63 -17.31 -6 8 24 102.53 13.84 -4 8 24 26.10 158.21 -2 8 24 18.08 -36.13 0 8 24 12.04 15.18 2 8 24 -39.72 49.81 4 8 24 151.65 132.41 6 8 24 30.50 43.13 -5 9 24 -37.87 66.65 -3 9 24 35.72 15.87 -1 9 24 -6.32 -3.35 1 9 24 56.26 -22.64 3 9 24 155.21 -22.99 0 10 24 62.62 -59.07 2 10 24 16.66 3.82 4 10 24 -25.03 -87.67 -9 11 24 152.74 -21.99 9 11 24 230.60 -93.22 -8 12 24 168.69 -59.13 8 12 24 139.18 44.64 -7 13 24 46.04 86.33 7 13 24 -20.95 -95.10 -4 14 24 7.96 41.20 4 14 24 65.84 47.39 0 1 25 -61.68 1.05 -1 2 25 -39.38 -157.83 1 2 25 0.16 18.07 -2 3 25 56.61 147.36 0 3 25 -19.25 165.81 2 3 25 26.27 17.62 -3 4 25 49.34 -39.81 -1 4 25 100.44 33.01 1 4 25 11.53 -43.99 -4 5 25 -21.72 110.06 -2 5 25 28.75 -10.65 0 5 25 -6.62 -52.06 2 5 25 160.94 73.57 4 5 25 -20.97 -32.37 -5 6 25 -47.07 -8.56 -3 6 25 -29.87 8.56 -1 6 25 -46.65 29.58 1 6 25 -15.34 -121.57 3 6 25 -17.73 98.18 5 6 25 -142.98 17.27 -6 7 25 -39.95 7.42 -4 7 25 145.56 -4.01 -2 7 25 -53.57 65.02 0 7 25 -24.80 33.46 2 7 25 42.83 109.37 4 7 25 -43.07 110.33 6 7 25 -78.64 -118.41 -7 8 25 95.04 -128.58 -5 8 25 -61.73 83.19 -3 8 25 125.91 34.55 -1 8 25 104.34 35.41 1 8 25 75.93 -27.54 3 8 25 56.62 50.39 5 8 25 -117.91 84.75 7 8 25 4.95 53.60 -8 9 25 114.44 85.90 -6 9 25 -15.38 -6.92 -4 9 25 -93.19 -9.31 -2 9 25 -40.00 -67.61 0 9 25 19.68 -198.09 2 9 25 11.36 -11.06 4 9 25 13.84 19.23 6 9 25 47.21 -42.33 -9 10 25 6.79 -37.81 -7 10 25 194.97 -114.05 -5 10 25 43.92 53.70 -3 10 25 -73.63 31.19 -1 10 25 20.79 -34.11 1 10 25 0.33 102.75 3 10 25 -53.37 -75.48 5 10 25 17.74 49.54 9 10 25 84.65 -21.88 -8 11 25 211.23 164.27 0 11 25 -31.24 33.81 2 11 25 88.75 79.76 8 11 25 17.60 13.56 -7 12 25 39.66 107.78 1 12 25 -0.03 -16.95 7 12 25 -35.91 -28.87 -4 13 25 -57.37 -76.26 4 13 25 68.35 -24.17 1 1 26 -28.17 -5.81 0 2 26 -95.90 119.06 2 2 26 -18.18 -30.10 -1 3 26 6.20 14.21 1 3 26 -64.71 79.73 3 3 26 70.77 23.52 -2 4 26 100.60 -0.63 0 4 26 -18.38 -36.60 2 4 26 -10.55 -31.46 4 4 26 56.09 -7.74 -3 5 26 28.53 3.81 -1 5 26 -57.47 53.85 1 5 26 2.21 24.70 3 5 26 -33.41 34.83 5 5 26 -6.34 -82.61 -4 6 26 24.83 43.98 -2 6 26 -15.44 -48.84 0 6 26 0.57 -20.19 2 6 26 13.94 -83.57 4 6 26 22.35 -17.33 6 6 26 -76.54 14.93 -5 7 26 17.02 -80.44 -3 7 26 -67.58 87.74 -1 7 26 36.48 -103.24 1 7 26 91.06 0.52 3 7 26 -95.09 4.57 5 7 26 48.03 -65.50 7 7 26 -12.74 -34.15 -6 8 26 66.53 146.39 -4 8 26 -16.30 63.44 -2 8 26 -110.72 49.32 0 8 26 48.25 128.67 2 8 26 -22.84 33.06 4 8 26 -35.79 83.42 6 8 26 44.86 44.60 8 8 26 -42.54 -18.81 -7 9 26 107.81 -22.40 -5 9 26 26.15 20.43 -3 9 26 -74.69 36.93 -1 9 26 126.13 22.14 1 9 26 71.43 -22.57 3 9 26 -25.46 -8.35 5 9 26 12.37 -88.97 7 9 26 90.86 -15.51 9 9 26 80.05 26.78 -8 10 26 209.96 110.02 -6 10 26 -48.52 119.32 -4 10 26 -58.34 37.23 -2 10 26 -56.33 30.08 0 10 26 -74.77 -38.18 2 10 26 61.09 29.65 4 10 26 17.96 69.08 6 10 26 2.14 -24.41 8 10 26 27.85 -15.28 -5 11 26 -19.76 1.52 -3 11 26 -40.23 -35.42 -1 11 26 -43.79 34.55 1 11 26 -70.64 -63.26 3 11 26 -60.37 54.51 5 11 26 -64.15 -10.06 -4 12 26 17.29 -64.42 0 12 26 31.17 14.10 2 12 26 -16.12 -24.50 4 12 26 -5.62 79.40 0 1 27 -15.98 -37.12 -1 2 27 1.77 81.80 1 2 27 -51.60 0.31 -2 3 27 -0.43 104.44 0 3 27 38.59 11.75 2 3 27 -49.03 -8.35 -3 4 27 38.86 26.09 -1 4 27 -20.74 -45.88 1 4 27 3.26 -32.33 3 4 27 -36.98 -15.33 -4 5 27 -18.16 21.14 -2 5 27 -69.09 -49.42 0 5 27 -23.95 -32.73 2 5 27 -40.68 -65.32 4 5 27 43.51 -29.59 -5 6 27 -21.65 -33.65 -3 6 27 -12.65 4.49 -1 6 27 -26.13 -19.42 1 6 27 42.10 25.96 3 6 27 -2.97 25.48 5 6 27 11.62 -47.47 -6 7 27 86.44 -40.78 -4 7 27 -33.53 10.55 -2 7 27 26.24 -34.63 0 7 27 6.77 78.39 2 7 27 -0.42 32.05 4 7 27 -32.42 -64.13 6 7 27 -0.08 10.66 -7 8 27 -25.82 2.79 -5 8 27 -55.91 32.36 -3 8 27 -27.22 -35.89 -1 8 27 -25.30 19.79 1 8 27 -17.45 52.54 3 8 27 -14.00 -68.90 5 8 27 13.63 -11.05 7 8 27 -25.55 27.81 -6 9 27 -30.75 54.74 -4 9 27 -105.08 -49.61 -2 9 27 -2.09 41.96 0 9 27 38.81 -36.14 2 9 27 -13.47 -19.69 4 9 27 54.75 31.48 6 9 27 39.88 -16.52 -5 10 27 11.07 -50.19 -3 10 27 -37.94 -1.62 -1 10 27 15.08 10.65 1 10 27 3.64 4.09 3 10 27 -11.20 7.46 5 10 27 -9.02 2.41 -4 11 27 82.41 0.26 -2 11 27 -2.67 39.37 0 11 27 29.37 -3.52 2 11 27 -34.74 11.34 4 11 27 7.47 -25.68 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 230318) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.002 -0.011 0.002 60686 18512 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 0 0 4 3.142 0 0 20 15.905 0 1 23 18.406 1 4 23 18.974 0 0 24 19.199 -2 4 24 19.883 2 4 24 19.883 4 4 24 20.284 -3 5 24 20.350 -1 5 24 20.084 3 5 24 20.350 5 5 24 20.874 -4 6 24 20.938 -2 6 24 20.548 0 6 24 20.416 4 6 24 20.938 6 6 24 21.577 -5 7 24 21.639 -3 7 24 21.131 -1 7 24 20.874 1 7 24 20.874 3 7 24 21.131 5 7 24 21.639 7 7 24 22.384 -6 8 24 22.445 -4 8 24 21.828 -2 8 24 21.450 0 8 24 21.323 2 8 24 21.450 4 8 24 21.828 6 8 24 22.445 -5 9 24 22.628 -3 9 24 22.138 -1 9 24 21.890 1 9 24 21.890 3 9 24 22.138 0 10 24 22.445 2 10 24 22.567 0 1 25 20.066 -1 2 25 20.199 1 2 25 20.199 -2 3 25 20.464 0 3 25 20.332 2 3 25 20.464 -3 4 25 20.856 -1 4 25 20.595 1 4 25 20.595 -4 5 25 21.369 -2 5 25 20.985 0 5 25 20.856 2 5 25 20.985 4 5 25 21.369 -5 6 25 21.997 -3 6 25 21.496 -1 6 25 21.242 1 6 25 21.242 3 6 25 21.496 5 6 25 21.997 -4 7 25 22.121 -2 7 25 21.748 0 7 25 21.622 2 7 25 21.748 4 7 25 22.121 -3 8 25 22.367 -1 8 25 22.121 1 8 25 22.121 3 8 25 22.367 0 9 25 22.611 1 1 26 20.935 0 2 26 20.999 2 2 26 21.128 -1 3 26 21.192 1 3 26 21.192 3 3 26 21.447 -2 4 26 21.510 0 4 26 21.383 2 4 26 21.510 4 4 26 21.887 -3 5 26 21.949 -1 5 26 21.699 1 5 26 21.699 3 5 26 21.949 5 5 26 22.442 -4 6 26 22.503 -2 6 26 22.135 0 6 26 22.011 2 6 26 22.135 4 6 26 22.503 -1 7 26 22.442 1 7 26 22.442 0 1 27 21.744 -1 2 27 21.869 1 2 27 21.869 -2 3 27 22.118 0 3 27 21.994 2 3 27 22.118 -3 4 27 22.486 -1 4 27 22.241 1 4 27 22.241 3 4 27 22.486 -2 5 27 22.608 0 5 27 22.486 2 5 27 22.608 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL shelx I 41 R = 0.31 CELL 39.7396 39.7396 56.2610 90.00 90.00 90.00 SPGR I41 # Solvent Accessible Volume = 60716 # Electrons Found in S.A.V. = 18338 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others Q101 0.186 0.391 0.048 ! 2.62 eA-3 Q102 0.813 0.392 0.045 ! 2.56 eA-3 C103 0.142 1.001 0.073 ! 2.50 eA-3 Q104 0.655 0.007 0.476 ! 2.28 eA-3 C105 0.024 0.875 0.234 ! 2.28 eA-3 C106 0.177 0.083 0.209 ! 2.15 eA-3 C107 0.491 0.030 0.093 ! 2.13 eA-3 C108 1.000 0.998 0.172 ! 2.11 eA-3 C109 0.050 0.032 0.155 ! 2.11 eA-3 Q110 0.555 0.763 0.154 ! 2.10 eA-3 C111 0.019 0.929 0.231 ! 2.08 eA-3 C112 0.485 0.022 0.099 ! 2.05 eA-3 Q113 0.500 0.288 0.377 ! 2.05 eA-3 C114 0.045 0.960 0.063 ! 2.01 eA-3 C115 0.887 0.985 0.264 ! 2.00 eA-3 C116 0.984 0.851 0.222 ! 1.97 eA-3 Q117 0.844 0.187 0.424 ! 1.95 eA-3 Q118 0.153 0.803 0.419 ! 1.95 eA-3 C119 0.665 0.289 0.486 ! 1.89 eA-3 C120 0.897 0.547 0.471 ! 1.88 eA-3 C121 0.095 0.392 0.455 ! 1.88 eA-3 C122 0.301 0.631 0.113 ! 1.82 eA-3 C123 0.414 0.842 0.042 ! 1.81 eA-3 C124 0.620 0.281 0.195 ! 1.80 eA-3 C125 0.119 0.585 0.399 ! 1.79 eA-3 C126 0.155 0.655 0.029 ! 1.79 eA-3 C127 0.500 0.999 0.012 ! 1.78 eA-3 C128 0.761 0.273 0.422 ! 1.78 eA-3 C129 0.548 0.060 0.057 ! 1.77 eA-3 C130 0.066 0.646 0.342 ! 1.77 eA-3 C131 0.841 0.406 0.296 ! 1.77 eA-3 C132 0.019 0.978 0.143 ! 1.76 eA-3 C133 0.947 0.296 0.491 ! 1.75 eA-3 C134 0.585 0.194 0.474 ! 1.75 eA-3 C135 0.894 0.313 0.381 ! 1.74 eA-3 C136 0.538 0.290 0.489 ! 1.73 eA-3 C137 0.150 0.648 0.038 ! 1.73 eA-3 C138 0.883 0.983 0.111 ! 1.73 eA-3 C139 0.892 0.866 0.149 ! 1.73 eA-3 Q140 0.374 0.532 0.374 ! 1.72 eA-3 C141 0.620 0.498 0.298 ! 1.71 eA-3 C142 0.402 0.260 0.448 ! 1.70 eA-3 Q143 0.112 0.648 0.320 ! 1.70 eA-3 C144 0.989 0.946 0.183 ! 1.69 eA-3 C145 0.921 0.939 0.117 ! 1.68 eA-3 Q146 0.840 0.830 0.058 ! 1.68 eA-3 C147 0.045 0.993 0.020 ! 1.68 eA-3 C148 0.349 0.337 0.264 ! 1.68 eA-3 C149 0.901 0.664 0.021 ! 1.67 eA-3 C150 0.894 0.054 0.069 ! 1.67 eA-3 C151 0.863 0.945 0.055 ! 1.66 eA-3 C152 0.726 0.709 0.132 ! 1.66 eA-3 C153 0.858 0.547 0.401 ! 1.65 eA-3 Q154 0.370 0.211 0.130 ! 1.65 eA-3 C155 0.201 0.039 0.199 ! 1.64 eA-3 C156 0.229 0.743 0.151 ! 1.63 eA-3 C157 0.106 0.006 0.155 ! 1.63 eA-3 C158 0.999 0.319 0.354 ! 1.62 eA-3 C159 0.167 0.631 0.347 ! 1.62 eA-3 C160 0.977 0.398 0.296 ! 1.62 eA-3 C161 0.607 0.127 0.252 ! 1.61 eA-3 Q162 0.112 0.154 0.276 ! 1.60 eA-3 C163 0.073 0.741 0.000 ! 1.60 eA-3 C164 0.506 0.212 0.151 ! 1.59 eA-3 C165 0.249 0.048 0.223 ! 1.59 eA-3 C166 0.841 1.001 0.332 ! 1.58 eA-3 C167 0.747 0.397 0.303 ! 1.58 eA-3 Q168 0.327 0.673 0.246 ! 1.58 eA-3 C169 0.987 0.540 0.143 ! 1.58 eA-3 Q170 0.096 0.938 0.018 ! 1.57 eA-3 C171 0.243 0.422 0.335 ! 1.57 eA-3 C172 0.476 0.702 0.052 ! 1.57 eA-3 C173 0.814 0.119 0.337 ! 1.57 eA-3 C174 0.978 0.944 0.295 ! 1.56 eA-3 C175 0.046 0.836 0.141 ! 1.56 eA-3 C176 0.491 0.600 0.322 ! 1.55 eA-3 C177 0.043 0.687 0.452 ! 1.54 eA-3 C178 0.745 0.531 0.364 ! 1.54 eA-3 Q179 0.199 0.064 0.120 ! 1.53 eA-3 C180 0.005 0.553 0.227 ! 1.53 eA-3 C181 0.778 0.469 0.368 ! 1.51 eA-3 C182 0.766 0.733 0.134 ! 1.51 eA-3 C183 0.581 0.790 0.468 ! 1.51 eA-3 C184 0.888 0.658 0.370 ! 1.51 eA-3 C185 0.614 0.765 0.065 ! 1.49 eA-3 C186 0.012 0.649 0.369 ! 1.49 eA-3 C187 0.651 0.135 0.404 ! 1.49 eA-3 C188 0.590 0.713 0.090 ! 1.49 eA-3 C189 0.790 0.203 0.164 ! 1.49 eA-3 Q190 0.033 0.343 0.122 ! 1.49 eA-3 Q191 0.386 0.437 0.351 ! 1.49 eA-3 Q192 0.748 0.890 0.441 ! 1.49 eA-3 C193 0.098 0.531 0.248 ! 1.49 eA-3 C194 0.057 0.289 0.432 ! 1.48 eA-3 C195 0.081 0.999 0.489 ! 1.48 eA-3 C196 0.210 0.906 0.118 ! 1.48 eA-3 C197 0.042 0.263 0.391 ! 1.48 eA-3 Q198 0.660 0.953 0.194 ! 1.48 eA-3 C199 0.840 0.437 0.265 ! 1.47 eA-3 ) ; _shelx_fab_checksum 18041 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x+1/2, z+1/4' '-x, -y, z' 'y, -x+1/2, z+1/4' 'x+1/2, y+1/2, z+1/2' '-y+1/2, x+1, z+3/4' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1, z+3/4' 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 0.4575(4) 0.2610(4) 0.2458(3) 0.127(9) Uani 1 1 d D U . . . Tb2 Tb 0.5541(4) 0.2612(4) 0.2463(3) 0.129(9) Uani 1 1 d D U . . . Tb3 Tb 0.5055(3) 0.3099(4) 0.2948(2) 0.109(8) Uani 1 1 d D U . . . Tb4 Tb 0.5058(4) 0.1807(5) 0.2617(3) 0.170(10) Uani 1 1 d D U . . . Tb5 Tb 0.4564(4) 0.2288(4) 0.3107(3) 0.153(10) Uani 1 1 d D U . . . Tb6 Tb 0.5541(4) 0.2292(4) 0.3109(3) 0.158(10) Uani 1 1 d D U . . . O1H O 0.5061(7) 0.2320(18) 0.2368(14) 0.167(10) Uiso 1 1 d D . . . . O2H O 0.5056(7) 0.290(2) 0.2563(11) 0.167(10) Uiso 1 1 d D . . . . O3H O 0.4584(15) 0.2792(19) 0.2846(9) 0.167(10) Uiso 1 1 d D . . . . O4H O 0.4586(15) 0.2107(19) 0.2718(10) 0.167(10) Uiso 1 1 d D . . . . O5H O 0.5529(15) 0.2111(19) 0.2721(10) 0.167(10) Uiso 1 1 d D . . . . O6H O 0.5529(15) 0.2796(19) 0.2851(10) 0.167(10) Uiso 1 1 d D . . . . O7H O 0.5051(7) 0.2579(18) 0.3190(15) 0.167(10) Uiso 1 1 d D . . . . O8H O 0.5054(7) 0.201(2) 0.3002(11) 0.167(10) Uiso 1 1 d D . . . . O101 O 0.4777(19) 0.2786(7) 0.2103(10) 0.167(10) Uiso 1 1 d D U . . . O102 O 0.5347(19) 0.2787(7) 0.2106(10) 0.167(10) Uiso 1 1 d D U . . . O103 O 0.6749(10) 0.4289(15) 0.0597(11) 0.167(10) Uiso 1 1 d D U . . . O104 O 0.6466(19) 0.4574(9) 0.0308(9) 0.167(10) Uiso 1 1 d D U . . . O105 O 0.3547(18) 0.4693(9) 0.0299(9) 0.167(10) Uiso 1 1 d D U . . . O106 O 0.3257(10) 0.4406(16) 0.0586(11) 0.167(10) Uiso 1 1 d D U . . . C101 C 0.5061(14) 0.2844(9) 0.2035(7) 0.17(3) Uiso 1 1 d D U . . . C102 C 0.5033(18) 0.3035(19) 0.1806(10) 0.18(4) Uiso 1 1 d DG U . . . C103 C 0.5323(16) 0.311(3) 0.1680(14) 0.19(4) Uiso 1 1 d DG U . . . H103 H 0.5537 0.3050 0.1740 0.226 Uiso 1 1 calc R U . . . C104 C 0.5300(17) 0.329(3) 0.1466(15) 0.19(5) Uiso 1 1 d DG U . . . H104 H 0.5498 0.3343 0.1380 0.226 Uiso 1 1 calc R U . . . C105 C 0.4987(19) 0.338(2) 0.1378(11) 0.19(4) Uiso 1 1 d DG U . . . C106 C 0.4697(17) 0.330(3) 0.1504(15) 0.18(5) Uiso 1 1 d DG U . . . H106 H 0.4483 0.3367 0.1444 0.221 Uiso 1 1 calc R U . . . C107 C 0.4720(16) 0.313(3) 0.1718(14) 0.18(4) Uiso 1 1 d DG U . . . H107 H 0.4521 0.3074 0.1804 0.218 Uiso 1 1 calc R U . . . C108 C 0.6514(12) 0.4386(11) 0.0476(8) 0.17(3) Uiso 1 1 d D U . . . C109 C 0.6194(13) 0.4229(18) 0.0561(13) 0.17(4) Uiso 1 1 d DG U . . . C110 C 0.5891(16) 0.440(2) 0.052(2) 0.17(4) Uiso 1 1 d DG U . . . H110 H 0.5889 0.4603 0.0438 0.206 Uiso 1 1 calc R U . . . C111 C 0.5592(14) 0.426(3) 0.060(2) 0.18(4) Uiso 1 1 d DG U . . . H111 H 0.5385 0.4373 0.0578 0.210 Uiso 1 1 calc R U . . . C112 C 0.5595(14) 0.396(2) 0.0728(15) 0.18(4) Uiso 1 1 d DG U . . . C113 C 0.5898(16) 0.379(2) 0.077(2) 0.17(4) Uiso 1 1 d DG U . . . H113 H 0.5900 0.3581 0.0851 0.210 Uiso 1 1 calc R U . . . C114 C 0.6197(14) 0.393(2) 0.068(2) 0.17(4) Uiso 1 1 d DG U . . . H114 H 0.6404 0.3812 0.0710 0.210 Uiso 1 1 calc R U . . . C115 C 0.3493(12) 0.4509(11) 0.0470(8) 0.17(3) Uiso 1 1 d D U . . . C116 C 0.3794(14) 0.4349(19) 0.0582(16) 0.18(4) Uiso 1 1 d DG U . . . C117 C 0.3769(15) 0.403(2) 0.068(2) 0.19(4) Uiso 1 1 d DG U . . . H117 H 0.3556 0.3922 0.0692 0.224 Uiso 1 1 calc R U . . . C118 C 0.4055(17) 0.387(2) 0.077(2) 0.19(5) Uiso 1 1 d DG U . . . H118 H 0.4038 0.3654 0.0838 0.229 Uiso 1 1 calc R U . . . C119 C 0.4366(14) 0.403(2) 0.0755(15) 0.19(4) Uiso 1 1 d DG U . . . C120 C 0.4391(14) 0.435(2) 0.065(2) 0.18(5) Uiso 1 1 d DG U . . . H120 H 0.4603 0.4457 0.0645 0.216 Uiso 1 1 calc R U . . . C121 C 0.4105(16) 0.451(2) 0.057(2) 0.18(4) Uiso 1 1 d DG U . . . H121 H 0.4122 0.4726 0.0499 0.214 Uiso 1 1 calc R U . . . C122 C 0.4975(15) 0.357(2) 0.1152(12) 0.19(4) Uiso 1 1 d DG U . . . N101 N 0.5277(13) 0.365(2) 0.1040(13) 0.19(4) Uiso 1 1 d DG U . . . C123 C 0.5277(13) 0.383(2) 0.0831(13) 0.18(4) Uiso 1 1 d DG U . . . N102 N 0.4975(16) 0.395(2) 0.0735(12) 0.18(4) Uiso 1 1 d DG U . . . C124 C 0.4673(13) 0.387(2) 0.0847(13) 0.18(4) Uiso 1 1 d DG U . . . N103 N 0.4673(13) 0.368(2) 0.1056(13) 0.18(4) Uiso 1 1 d DG U . . . O201 O 0.4402(15) 0.3153(10) 0.2466(11) 0.167(10) Uiso 1 1 d D U . . . O202 O 0.4683(9) 0.343(2) 0.2750(9) 0.167(10) Uiso 1 1 d D U . . . O203 O 0.4576(9) 0.6562(19) 0.2760(9) 0.167(10) Uiso 1 1 d D U . . . O204 O 0.4290(15) 0.6842(10) 0.2476(11) 0.167(10) Uiso 1 1 d D U . . . O205 O 0.2885(8) 0.5335(19) 0.0964(10) 0.167(10) Uiso 1 1 d D U . . . O206 O 0.2888(8) 0.4765(19) 0.0963(10) 0.167(10) Uiso 1 1 d D U . . . C201 C 0.4508(10) 0.3404(11) 0.2572(8) 0.16(3) Uiso 1 1 d D U . . . C202 C 0.4404(18) 0.3736(11) 0.2466(11) 0.15(4) Uiso 1 1 d DG U . . . C203 C 0.454(2) 0.4033(13) 0.2555(16) 0.15(4) Uiso 1 1 d DG U . . . H203 H 0.4698 0.4026 0.2681 0.182 Uiso 1 1 calc R U . . . C204 C 0.444(3) 0.4341(11) 0.2460(17) 0.15(4) Uiso 1 1 d DG U . . . H204 H 0.4533 0.4544 0.2521 0.183 Uiso 1 1 calc R U . . . C205 C 0.421(2) 0.4352(11) 0.2276(13) 0.15(4) Uiso 1 1 d DG U . . . C206 C 0.407(3) 0.4054(14) 0.2187(16) 0.15(4) Uiso 1 1 d DG U . . . H206 H 0.3913 0.4062 0.2061 0.179 Uiso 1 1 calc R U . . . C207 C 0.417(2) 0.3747(12) 0.2282(16) 0.15(4) Uiso 1 1 d DG U . . . H207 H 0.4078 0.3544 0.2221 0.179 Uiso 1 1 calc R U . . . C208 C 0.4403(10) 0.6594(11) 0.2578(9) 0.16(3) Uiso 1 1 d D U . . . C209 C 0.4324(18) 0.6257(11) 0.2470(12) 0.16(4) Uiso 1 1 d DG U . . . C210 C 0.422(3) 0.6228(12) 0.2235(12) 0.15(4) Uiso 1 1 d DG U . . . H210 H 0.4193 0.6424 0.2140 0.183 Uiso 1 1 calc R U . . . C211 C 0.415(3) 0.5913(14) 0.2141(12) 0.15(4) Uiso 1 1 d DG U . . . H211 H 0.4073 0.5893 0.1981 0.186 Uiso 1 1 calc R U . . . C212 C 0.418(2) 0.5627(11) 0.2281(13) 0.16(4) Uiso 1 1 d DG U . . . C213 C 0.429(3) 0.5655(12) 0.2515(14) 0.15(4) Uiso 1 1 d DG U . . . H213 H 0.4313 0.5460 0.2610 0.184 Uiso 1 1 calc R U . . . C214 C 0.436(3) 0.5971(13) 0.2610(12) 0.15(4) Uiso 1 1 d DG U . . . H214 H 0.4433 0.5990 0.2770 0.181 Uiso 1 1 calc R U . . . C215 C 0.2957(10) 0.5051(14) 0.1032(6) 0.17(3) Uiso 1 1 d D U . . . C216 C 0.3177(18) 0.5039(15) 0.1248(10) 0.17(4) Uiso 1 1 d DG U . . . C217 C 0.318(3) 0.4746(17) 0.1383(14) 0.17(4) Uiso 1 1 d DG U . . . H217 H 0.3050 0.4558 0.1338 0.201 Uiso 1 1 calc R U . . . C218 C 0.339(3) 0.4727(17) 0.1585(15) 0.16(4) Uiso 1 1 d DG U . . . H218 H 0.3389 0.4527 0.1677 0.194 Uiso 1 1 calc R U . . . C219 C 0.358(2) 0.5002(18) 0.1651(11) 0.16(4) Uiso 1 1 d DG U . . . C220 C 0.357(3) 0.5295(18) 0.1516(15) 0.16(4) Uiso 1 1 d DG U . . . H220 H 0.3708 0.5482 0.1561 0.191 Uiso 1 1 calc R U . . . C221 C 0.337(3) 0.5313(16) 0.1315(14) 0.17(4) Uiso 1 1 d DG U . . . H221 H 0.3369 0.5513 0.1222 0.198 Uiso 1 1 calc R U . . . C222 C 0.410(2) 0.4684(10) 0.2173(12) 0.15(4) Uiso 1 1 d DG U . . . N201 N 0.419(2) 0.4986(13) 0.2276(11) 0.15(4) Uiso 1 1 d DG U . . . C223 C 0.409(2) 0.5289(10) 0.2177(12) 0.16(4) Uiso 1 1 d DG U . . . N202 N 0.389(2) 0.5290(11) 0.1975(12) 0.15(4) Uiso 1 1 d DG U . . . C224 C 0.379(2) 0.4987(13) 0.1872(11) 0.15(4) Uiso 1 1 d DG U . . . N203 N 0.390(2) 0.4684(11) 0.1971(12) 0.15(4) Uiso 1 1 d DG U . . . O1AG O 0.4708(9) 0.316(2) 0.3222(7) 0.167(10) Uiso 1 1 d D U . . . O2AG O 0.4413(15) 0.2689(13) 0.3321(9) 0.167(10) Uiso 1 1 d D U . . . O1BH O 0.0567(15) 0.2794(13) 0.7246(10) 0.167(10) Uiso 1 1 d D U . . . O2BH O 0.0282(9) 0.327(2) 0.7340(7) 0.167(10) Uiso 1 1 d D U . . . O1CI O 0.2359(8) 0.8975(15) 0.5476(12) 0.167(10) Uiso 1 1 d D U . . . O2CI O 0.2547(8) 0.8975(15) 0.5097(12) 0.167(10) Uiso 1 1 d D U . . . O1DJ O 0.2544(8) 0.0912(15) 0.5087(12) 0.167(10) Uiso 1 1 d D U . . . O2DJ O 0.2354(8) 0.0917(15) 0.5468(12) 0.167(10) Uiso 1 1 d D U . . . O1EK O 0.0401(9) 0.673(2) 0.7342(7) 0.167(10) Uiso 1 1 d D U . . . O2EK O 0.0686(15) 0.7205(13) 0.7251(10) 0.167(10) Uiso 1 1 d D U . . . O1FL O 0.4321(15) 0.7299(13) 0.3319(10) 0.167(10) Uiso 1 1 d D U . . . O2FL O 0.4607(9) 0.682(2) 0.3225(7) 0.167(10) Uiso 1 1 d D U . . . C1A C 0.4490(13) 0.2995(13) 0.3313(7) 0.17(2) Uiso 0.5 1 d D U P A 1 C2A C 0.423(2) 0.3193(17) 0.3454(17) 0.18(3) Uiso 0.5 1 d DG U P A 1 C3A C 0.391(3) 0.307(4) 0.348(4) 0.18(3) Uiso 0.5 1 d DG U P A 1 H3A H 0.3852 0.2858 0.3408 0.213 Uiso 0.5 1 calc R U P A 1 C4A C 0.367(3) 0.325(5) 0.361(4) 0.18(4) Uiso 0.5 1 d DG U P A 1 H4A H 0.3450 0.3159 0.3625 0.219 Uiso 0.5 1 calc R U P A 1 C5A C 0.376(3) 0.355(4) 0.371(3) 0.19(4) Uiso 0.5 1 d DG U P A 1 C6A C 0.408(4) 0.368(4) 0.369(4) 0.19(4) Uiso 0.5 1 d DG U P A 1 H6A H 0.4139 0.3887 0.3758 0.222 Uiso 0.5 1 calc R U P A 1 C7A C 0.432(3) 0.350(3) 0.356(4) 0.18(3) Uiso 0.5 1 d DG U P A 1 H7A H 0.4541 0.3585 0.3541 0.216 Uiso 0.5 1 calc R U P A 1 C8A C 0.350(3) 0.373(3) 0.387(2) 0.20(4) Uiso 0.5 1 d DG U P A 1 C9A C 0.332(5) 0.354(3) 0.404(3) 0.20(5) Uiso 0.5 1 d DG U P A 1 H9A H 0.3356 0.3305 0.4047 0.242 Uiso 0.5 1 calc R U P A 1 C10A C 0.310(5) 0.370(3) 0.419(3) 0.20(5) Uiso 0.5 1 d DG U P A 1 H10A H 0.2972 0.3574 0.4299 0.245 Uiso 0.5 1 calc R U P A 1 C11A C 0.305(3) 0.405(3) 0.417(2) 0.21(5) Uiso 0.5 1 d DG U P A 1 C12A C 0.323(4) 0.423(3) 0.400(3) 0.20(5) Uiso 0.5 1 d DG U P A 1 H12A H 0.3195 0.4469 0.3991 0.246 Uiso 0.5 1 calc R U P A 1 C13A C 0.346(4) 0.407(4) 0.385(3) 0.20(4) Uiso 0.5 1 d DG U P A 1 H13A H 0.3579 0.4200 0.3740 0.240 Uiso 0.5 1 calc R U P A 1 C14A C 0.281(3) 0.422(3) 0.4341(19) 0.21(5) Uiso 0.5 1 d DG U P A 1 C15A C 0.257(4) 0.445(4) 0.4257(16) 0.21(5) Uiso 0.5 1 d DG U P A 1 H15A H 0.2553 0.4493 0.4091 0.251 Uiso 0.5 1 calc R U P A 1 C16A C 0.237(4) 0.462(4) 0.4416(15) 0.21(5) Uiso 0.5 1 d DG U P A 1 H16A H 0.2205 0.4779 0.4359 0.256 Uiso 0.5 1 calc R U P A 1 C17A C 0.240(3) 0.456(2) 0.4659(15) 0.21(4) Uiso 0.5 1 d DG U P A 1 C18A C 0.263(3) 0.434(4) 0.4743(16) 0.21(4) Uiso 0.5 1 d DG U P A 1 H18A H 0.2655 0.4297 0.4908 0.249 Uiso 0.5 1 calc R U P A 1 C19A C 0.284(4) 0.417(4) 0.458(2) 0.21(4) Uiso 0.5 1 d DG U P A 1 H19A H 0.3003 0.4010 0.4641 0.248 Uiso 0.5 1 calc R U P A 1 C1B C 0.0466(11) 0.3082(13) 0.7229(8) 0.17(2) Uiso 0.5 1 d D U P A 1 C2B C 0.061(2) 0.3257(18) 0.7015(13) 0.18(3) Uiso 0.5 1 d DG U P A 1 C3B C 0.088(4) 0.347(5) 0.7039(19) 0.18(3) Uiso 0.5 1 d DG U P A 1 H3B H 0.0987 0.3493 0.7190 0.218 Uiso 0.5 1 calc R U P A 1 C4B C 0.101(5) 0.363(5) 0.684(2) 0.19(3) Uiso 0.5 1 d DG U P A 1 H4B H 0.1202 0.3776 0.6858 0.222 Uiso 0.5 1 calc R U P A 1 C5B C 0.086(4) 0.359(3) 0.6621(19) 0.19(3) Uiso 0.5 1 d DG U P A 1 C6B C 0.058(5) 0.339(5) 0.6597(16) 0.19(4) Uiso 0.5 1 d DG U P A 1 H6B H 0.0478 0.3358 0.6446 0.224 Uiso 0.5 1 calc R U P A 1 C7B C 0.045(4) 0.322(5) 0.6794(15) 0.18(3) Uiso 0.5 1 d DG U P A 1 H7B H 0.0263 0.3074 0.6777 0.218 Uiso 0.5 1 calc R U P A 1 C8B C 0.100(4) 0.377(3) 0.641(2) 0.19(4) Uiso 0.5 1 d DG U P A 1 C9B C 0.079(4) 0.385(6) 0.622(3) 0.19(5) Uiso 0.5 1 d DG U P A 1 H9B H 0.0563 0.3798 0.6222 0.230 Uiso 0.5 1 calc R U P A 1 C10B C 0.093(4) 0.402(6) 0.602(3) 0.19(5) Uiso 0.5 1 d DG U P A 1 H10B H 0.0786 0.4073 0.5890 0.234 Uiso 0.5 1 calc R U P A 1 C11B C 0.127(4) 0.410(3) 0.601(2) 0.20(4) Uiso 0.5 1 d DG U P A 1 C12B C 0.147(4) 0.402(6) 0.620(3) 0.20(4) Uiso 0.5 1 d DG U P A 1 H12B H 0.1707 0.4076 0.6200 0.235 Uiso 0.5 1 calc R U P A 1 C13B C 0.134(4) 0.386(6) 0.640(3) 0.19(4) Uiso 0.5 1 d DG U P A 1 H13B H 0.1483 0.3801 0.6532 0.232 Uiso 0.5 1 calc R U P A 1 C14B C 0.141(4) 0.428(3) 0.5801(19) 0.21(4) Uiso 0.5 1 d DG U P A 1 C15B C 0.135(5) 0.416(3) 0.557(2) 0.21(5) Uiso 0.5 1 d DG U P A 1 H15B H 0.1206 0.3969 0.5550 0.254 Uiso 0.5 1 calc R U P A 1 C16B C 0.149(4) 0.432(3) 0.5378(17) 0.21(5) Uiso 0.5 1 d DG U P A 1 H16B H 0.1445 0.4240 0.5222 0.257 Uiso 0.5 1 calc R U P A 1 C17B C 0.170(3) 0.4597(19) 0.5411(14) 0.21(4) Uiso 0.5 1 d DG U P A 1 C18B C 0.176(4) 0.471(3) 0.5639(14) 0.21(4) Uiso 0.5 1 d DG U P A 1 H18B H 0.1905 0.4903 0.5662 0.253 Uiso 0.5 1 calc R U P A 1 C19B C 0.162(4) 0.455(4) 0.5834(14) 0.21(4) Uiso 0.5 1 d DG U P A 1 H19B H 0.1666 0.4632 0.5990 0.252 Uiso 0.5 1 calc R U P A 1 C1C C 0.2431(10) 0.8863(12) 0.5282(9) 0.17(2) Uiso 0.5 1 d D U P A 1 C2C C 0.237(3) 0.8492(14) 0.5255(13) 0.17(3) Uiso 0.5 1 d DG U P A 1 C3C C 0.240(6) 0.835(2) 0.5032(15) 0.17(3) Uiso 0.5 1 d DG U P A 1 H3C H 0.2464 0.8483 0.4900 0.209 Uiso 0.5 1 calc R U P A 1 C4C C 0.235(6) 0.800(2) 0.5002(19) 0.18(4) Uiso 0.5 1 d DG U P A 1 H4C H 0.2379 0.7904 0.4850 0.211 Uiso 0.5 1 calc R U P A 1 C5C C 0.227(4) 0.7805(15) 0.520(2) 0.18(3) Uiso 0.5 1 d DG U P A 1 C6C C 0.223(6) 0.7950(19) 0.542(2) 0.17(3) Uiso 0.5 1 d DG U P A 1 H6C H 0.2167 0.7814 0.5551 0.210 Uiso 0.5 1 calc R U P A 1 C7C C 0.228(6) 0.829(2) 0.5449(16) 0.17(3) Uiso 0.5 1 d DG U P A 1 H7C H 0.2252 0.8392 0.5601 0.207 Uiso 0.5 1 calc R U P A 1 C8C C 0.222(4) 0.7432(15) 0.516(2) 0.18(4) Uiso 0.5 1 d DG U P A 1 C9C C 0.247(5) 0.725(2) 0.505(4) 0.18(5) Uiso 0.5 1 d DG U P A 1 H9C H 0.2662 0.7360 0.4986 0.221 Uiso 0.5 1 calc R U P A 1 C10C C 0.243(5) 0.690(2) 0.501(4) 0.19(5) Uiso 0.5 1 d DG U P A 1 H10C H 0.2599 0.6779 0.4934 0.225 Uiso 0.5 1 calc R U P A 1 C11C C 0.214(4) 0.6742(15) 0.510(2) 0.19(5) Uiso 0.5 1 d DG U P A 1 C12C C 0.190(5) 0.693(2) 0.522(4) 0.19(5) Uiso 0.5 1 d DG U P A 1 H12C H 0.1702 0.6815 0.5277 0.224 Uiso 0.5 1 calc R U P A 1 C13C C 0.193(5) 0.727(2) 0.525(4) 0.18(5) Uiso 0.5 1 d DG U P A 1 H13C H 0.1765 0.7395 0.5328 0.220 Uiso 0.5 1 calc R U P A 1 C14C C 0.211(4) 0.6369(14) 0.507(2) 0.20(5) Uiso 0.5 1 d DG U P A 1 C15C C 0.240(3) 0.618(2) 0.504(4) 0.20(4) Uiso 0.5 1 d DG U P A 1 H15C H 0.2614 0.6281 0.5027 0.246 Uiso 0.5 1 calc R U P A 1 C16C C 0.237(3) 0.5828(19) 0.501(3) 0.21(4) Uiso 0.5 1 d DG U P A 1 H16C H 0.2570 0.5696 0.4990 0.250 Uiso 0.5 1 calc R U P A 1 C17C C 0.206(3) 0.5674(13) 0.5027(18) 0.21(4) Uiso 0.5 1 d DG U P A 1 C18C C 0.177(3) 0.5867(16) 0.506(3) 0.20(5) Uiso 0.5 1 d DG U P A 1 H18C H 0.1559 0.5761 0.5071 0.245 Uiso 0.5 1 calc R U P A 1 C19C C 0.180(3) 0.6214(16) 0.508(3) 0.20(5) Uiso 0.5 1 d DG U P A 1 H19C H 0.1603 0.6346 0.5108 0.244 Uiso 0.5 1 calc R U P A 1 C1D C 0.2459(10) 0.1018(12) 0.5279(9) 0.17(2) Uiso 0.5 1 d D U P B 1 C2D C 0.250(3) 0.1391(14) 0.5284(13) 0.18(3) Uiso 0.5 1 d DG U P B 1 C3D C 0.259(6) 0.1552(19) 0.5494(17) 0.19(3) Uiso 0.5 1 d DG U P B 1 H3D H 0.2626 0.1424 0.5634 0.222 Uiso 0.5 1 calc R U P B 1 C4D C 0.262(6) 0.1900(19) 0.550(2) 0.19(4) Uiso 0.5 1 d DG U P B 1 H4D H 0.2686 0.2010 0.5642 0.225 Uiso 0.5 1 calc R U P B 1 C5D C 0.257(4) 0.2087(14) 0.529(2) 0.19(3) Uiso 0.5 1 d DG U P B 1 C6D C 0.247(6) 0.1926(18) 0.508(2) 0.19(3) Uiso 0.5 1 d DG U P B 1 H6D H 0.2435 0.2053 0.4944 0.226 Uiso 0.5 1 calc R U P B 1 C7D C 0.244(6) 0.1578(18) 0.5079(17) 0.18(3) Uiso 0.5 1 d DG U P B 1 H7D H 0.2376 0.1468 0.4936 0.221 Uiso 0.5 1 calc R U P B 1 C8D C 0.260(4) 0.2458(14) 0.530(3) 0.20(4) Uiso 0.5 1 d DG U P B 1 C9D C 0.244(5) 0.2640(19) 0.548(3) 0.20(4) Uiso 0.5 1 d DG U P B 1 H9D H 0.2298 0.2526 0.5589 0.244 Uiso 0.5 1 calc R U P B 1 C10D C 0.247(5) 0.2988(19) 0.549(3) 0.21(4) Uiso 0.5 1 d DG U P B 1 H10D H 0.2358 0.3112 0.5608 0.247 Uiso 0.5 1 calc R U P B 1 C11D C 0.267(4) 0.3154(14) 0.532(3) 0.21(4) Uiso 0.5 1 d DG U P B 1 C12D C 0.284(5) 0.2972(18) 0.515(3) 0.21(4) Uiso 0.5 1 d DG U P B 1 H12D H 0.2976 0.3086 0.5035 0.248 Uiso 0.5 1 calc R U P B 1 C13D C 0.280(5) 0.2625(18) 0.514(3) 0.20(4) Uiso 0.5 1 d DG U P B 1 H13D H 0.2916 0.2500 0.5016 0.246 Uiso 0.5 1 calc R U P B 1 C14D C 0.271(3) 0.3528(14) 0.534(3) 0.21(4) Uiso 0.5 1 d DG U P B 1 C15D C 0.243(3) 0.3733(19) 0.535(4) 0.21(4) Uiso 0.5 1 d DG U P B 1 H15D H 0.2211 0.3636 0.5348 0.258 Uiso 0.5 1 calc R U P B 1 C16D C 0.247(3) 0.4080(17) 0.537(4) 0.21(4) Uiso 0.5 1 d DG U P B 1 H16D H 0.2273 0.4220 0.5382 0.258 Uiso 0.5 1 calc R U P B 1 C17D C 0.279(3) 0.4221(14) 0.5378(18) 0.21(4) Uiso 0.5 1 d DG U P B 1 C18D C 0.307(3) 0.4016(17) 0.536(4) 0.22(5) Uiso 0.5 1 d DG U P B 1 H18D H 0.3287 0.4113 0.5368 0.258 Uiso 0.5 1 calc R U P B 1 C19D C 0.303(3) 0.3670(17) 0.534(4) 0.22(5) Uiso 0.5 1 d DG U P B 1 H19D H 0.3225 0.3530 0.5334 0.259 Uiso 0.5 1 calc R U P B 1 C1E C 0.0601(12) 0.6914(13) 0.7246(8) 0.17(2) Uiso 0.5 1 d D U P A 1 C2E C 0.080(2) 0.6723(17) 0.7069(16) 0.18(3) Uiso 0.5 1 d DG U P A 1 C3E C 0.106(4) 0.688(3) 0.694(3) 0.18(3) Uiso 0.5 1 d DG U P A 1 H3E H 0.1104 0.7114 0.6970 0.214 Uiso 0.5 1 calc R U P A 1 C4E C 0.125(5) 0.670(3) 0.678(3) 0.18(4) Uiso 0.5 1 d DG U P A 1 H4E H 0.1423 0.6812 0.6693 0.218 Uiso 0.5 1 calc R U P A 1 C5E C 0.118(3) 0.636(3) 0.674(2) 0.19(3) Uiso 0.5 1 d DG U P A 1 C6E C 0.093(5) 0.620(3) 0.687(4) 0.19(3) Uiso 0.5 1 d DG U P A 1 H6E H 0.0881 0.5973 0.6839 0.222 Uiso 0.5 1 calc R U P A 1 C7E C 0.074(5) 0.638(2) 0.703(4) 0.18(3) Uiso 0.5 1 d DG U P A 1 H7E H 0.0562 0.6275 0.7116 0.218 Uiso 0.5 1 calc R U P A 1 C8E C 0.139(3) 0.617(3) 0.657(2) 0.20(4) Uiso 0.5 1 d DG U P A 1 C9E C 0.138(5) 0.626(5) 0.633(2) 0.20(4) Uiso 0.5 1 d DG U P A 1 H9E H 0.1239 0.6439 0.6274 0.241 Uiso 0.5 1 calc R U P A 1 C10E C 0.157(5) 0.608(5) 0.616(2) 0.20(4) Uiso 0.5 1 d DG U P A 1 H10E H 0.1561 0.6136 0.5999 0.244 Uiso 0.5 1 calc R U P A 1 C11E C 0.177(3) 0.581(3) 0.624(2) 0.21(4) Uiso 0.5 1 d DG U P A 1 C12E C 0.178(6) 0.573(5) 0.648(3) 0.20(5) Uiso 0.5 1 d DG U P A 1 H12E H 0.1914 0.5544 0.6530 0.245 Uiso 0.5 1 calc R U P A 1 C13E C 0.159(6) 0.590(5) 0.664(2) 0.20(4) Uiso 0.5 1 d DG U P A 1 H13E H 0.1593 0.5846 0.6805 0.241 Uiso 0.5 1 calc R U P A 1 C14E C 0.198(3) 0.563(3) 0.606(2) 0.21(4) Uiso 0.5 1 d DG U P A 1 C15E C 0.199(5) 0.573(4) 0.583(2) 0.22(4) Uiso 0.5 1 d DG U P A 1 H15E H 0.1859 0.5918 0.5778 0.259 Uiso 0.5 1 calc R U P A 1 C16E C 0.219(5) 0.556(4) 0.567(2) 0.22(4) Uiso 0.5 1 d DG U P A 1 H16E H 0.2203 0.5635 0.5506 0.259 Uiso 0.5 1 calc R U P A 1 C17E C 0.239(3) 0.529(2) 0.5741(16) 0.21(4) Uiso 0.5 1 d DG U P A 1 C18E C 0.237(5) 0.519(4) 0.5977(19) 0.21(5) Uiso 0.5 1 d DG U P A 1 H18E H 0.2506 0.4999 0.6027 0.257 Uiso 0.5 1 calc R U P A 1 C19E C 0.217(5) 0.535(4) 0.614(2) 0.21(5) Uiso 0.5 1 d DG U P A 1 H19E H 0.2162 0.5282 0.6299 0.253 Uiso 0.5 1 calc R U P A 1 C1F C 0.4415(11) 0.7014(13) 0.3329(8) 0.18(2) Uiso 0.5 1 d D U P A 1 C2F C 0.425(2) 0.6828(17) 0.3527(13) 0.18(3) Uiso 0.5 1 d DG U P A 1 C3F C 0.404(4) 0.656(3) 0.3481(16) 0.19(3) Uiso 0.5 1 d DG U P A 1 H3F H 0.3989 0.6499 0.3321 0.227 Uiso 0.5 1 calc R U P A 1 C4F C 0.390(4) 0.638(4) 0.3667(19) 0.19(3) Uiso 0.5 1 d DG U P A 1 H4F H 0.3753 0.6194 0.3635 0.233 Uiso 0.5 1 calc R U P A 1 C5F C 0.397(3) 0.646(3) 0.3901(17) 0.20(3) Uiso 0.5 1 d DG U P A 1 C6F C 0.419(5) 0.673(4) 0.3948(13) 0.19(4) Uiso 0.5 1 d DG U P A 1 H6F H 0.4237 0.6794 0.4107 0.234 Uiso 0.5 1 calc R U P A 1 C7F C 0.433(4) 0.692(3) 0.3761(13) 0.19(3) Uiso 0.5 1 d DG U P A 1 H7F H 0.4472 0.7100 0.3793 0.227 Uiso 0.5 1 calc R U P A 1 C8F C 0.383(4) 0.627(3) 0.4103(19) 0.20(4) Uiso 0.5 1 d DG U P A 1 C9F C 0.388(5) 0.592(3) 0.411(2) 0.21(5) Uiso 0.5 1 d DG U P A 1 H9F H 0.4003 0.5811 0.3988 0.246 Uiso 0.5 1 calc R U P A 1 C10F C 0.376(5) 0.573(3) 0.430(3) 0.21(5) Uiso 0.5 1 d DG U P A 1 H10F H 0.3792 0.5498 0.4307 0.249 Uiso 0.5 1 calc R U P A 1 C11F C 0.358(4) 0.590(3) 0.448(2) 0.21(4) Uiso 0.5 1 d DG U P A 1 C12F C 0.353(5) 0.624(3) 0.447(3) 0.21(4) Uiso 0.5 1 d DG U P A 1 H12F H 0.3410 0.6350 0.4597 0.248 Uiso 0.5 1 calc R U P A 1 C13F C 0.366(5) 0.643(3) 0.428(3) 0.20(4) Uiso 0.5 1 d DG U P A 1 H13F H 0.3620 0.6663 0.4278 0.245 Uiso 0.5 1 calc R U P A 1 C14F C 0.344(3) 0.570(3) 0.4684(19) 0.21(4) Uiso 0.5 1 d DG U P A 1 C15F C 0.320(5) 0.545(4) 0.4641(16) 0.22(4) Uiso 0.5 1 d DG U P A 1 H15F H 0.3122 0.5415 0.4483 0.262 Uiso 0.5 1 calc R U P A 1 C16F C 0.307(4) 0.527(4) 0.4828(17) 0.22(4) Uiso 0.5 1 d DG U P A 1 H16F H 0.2902 0.5100 0.4798 0.266 Uiso 0.5 1 calc R U P A 1 C17F C 0.318(3) 0.532(2) 0.5058(15) 0.22(4) Uiso 0.5 1 d DG U P A 1 C18F C 0.343(4) 0.556(4) 0.5102(18) 0.22(5) Uiso 0.5 1 d DG U P A 1 H18F H 0.3505 0.5601 0.5259 0.264 Uiso 0.5 1 calc R U P A 1 C19F C 0.356(4) 0.575(4) 0.491(2) 0.22(5) Uiso 0.5 1 d DG U P A 1 H19F H 0.3725 0.5917 0.4944 0.263 Uiso 0.5 1 calc R U P A 1 C1G C 0.4523(11) 0.2976(13) 0.3328(8) 0.17(2) Uiso 0.5 1 d D U P A 2 C2G C 0.438(2) 0.3159(18) 0.3537(14) 0.18(3) Uiso 0.5 1 d DG U P A 2 C3G C 0.409(4) 0.305(4) 0.365(3) 0.18(3) Uiso 0.5 1 d DG U P A 2 H3G H 0.3985 0.2847 0.3598 0.215 Uiso 0.5 1 calc R U P A 2 C4G C 0.396(4) 0.323(4) 0.384(3) 0.18(4) Uiso 0.5 1 d DG U P A 2 H4G H 0.3765 0.3148 0.3920 0.222 Uiso 0.5 1 calc R U P A 2 C5G C 0.412(3) 0.352(3) 0.3919(19) 0.19(4) Uiso 0.5 1 d DG U P A 2 C6G C 0.441(4) 0.363(4) 0.381(3) 0.18(4) Uiso 0.5 1 d DG U P A 2 H6G H 0.4519 0.3830 0.3858 0.219 Uiso 0.5 1 calc R U P A 2 C7G C 0.454(4) 0.345(3) 0.361(3) 0.18(3) Uiso 0.5 1 d DG U P A 2 H7G H 0.4738 0.3528 0.3536 0.214 Uiso 0.5 1 calc R U P A 2 C8G C 0.398(4) 0.371(3) 0.4119(19) 0.20(4) Uiso 0.5 1 d DG U P A 2 C9G C 0.378(6) 0.399(5) 0.4072(19) 0.20(4) Uiso 0.5 1 d DG U P A 2 H9G H 0.3741 0.4061 0.3913 0.238 Uiso 0.5 1 calc R U P A 2 C10G C 0.364(6) 0.418(4) 0.426(2) 0.20(5) Uiso 0.5 1 d DG U P A 2 H10G H 0.3508 0.4369 0.4227 0.241 Uiso 0.5 1 calc R U P A 2 C11G C 0.370(4) 0.408(3) 0.449(2) 0.20(5) Uiso 0.5 1 d DG U P A 2 C12G C 0.390(6) 0.380(5) 0.4539(18) 0.20(5) Uiso 0.5 1 d DG U P A 2 H12G H 0.3940 0.3731 0.4699 0.240 Uiso 0.5 1 calc R U P A 2 C13G C 0.404(6) 0.362(5) 0.435(2) 0.20(5) Uiso 0.5 1 d DG U P A 2 H13G H 0.4174 0.3423 0.4385 0.239 Uiso 0.5 1 calc R U P A 2 C14G C 0.353(3) 0.426(3) 0.4688(19) 0.20(5) Uiso 0.5 1 d DG U P A 2 C15G C 0.371(3) 0.448(5) 0.484(3) 0.21(5) Uiso 0.5 1 d DG U P A 2 H15G H 0.3945 0.4514 0.4812 0.251 Uiso 0.5 1 calc R U P A 2 C16G C 0.355(3) 0.464(4) 0.502(2) 0.21(5) Uiso 0.5 1 d DG U P A 2 H16G H 0.3666 0.4793 0.5120 0.249 Uiso 0.5 1 calc R U P A 2 C17G C 0.320(2) 0.459(2) 0.5055(14) 0.21(4) Uiso 0.5 1 d DG U P A 2 C18G C 0.303(3) 0.437(4) 0.491(2) 0.21(4) Uiso 0.5 1 d DG U P A 2 H18G H 0.2793 0.4339 0.4931 0.248 Uiso 0.5 1 calc R U P A 2 C19G C 0.319(3) 0.421(4) 0.472(2) 0.21(4) Uiso 0.5 1 d DG U P A 2 H19G H 0.3072 0.4059 0.4623 0.247 Uiso 0.5 1 calc R U P A 2 C1H C 0.0479(11) 0.3089(13) 0.7243(7) 0.17(2) Uiso 0.5 1 d D U P A 2 C2H C 0.069(2) 0.3265(17) 0.7063(15) 0.18(3) Uiso 0.5 1 d DG U P A 2 C3H C 0.058(3) 0.355(3) 0.694(3) 0.18(3) Uiso 0.5 1 d DG U P A 2 H3H H 0.0360 0.3641 0.6981 0.218 Uiso 0.5 1 calc R U P A 2 C4H C 0.078(3) 0.370(3) 0.677(3) 0.18(3) Uiso 0.5 1 d DG U P A 2 H4H H 0.0699 0.3899 0.6694 0.221 Uiso 0.5 1 calc R U P A 2 C5H C 0.109(3) 0.357(3) 0.672(2) 0.19(3) Uiso 0.5 1 d DG U P A 2 C6H C 0.121(3) 0.328(4) 0.684(3) 0.18(3) Uiso 0.5 1 d DG U P A 2 H6H H 0.1420 0.3194 0.6803 0.219 Uiso 0.5 1 calc R U P A 2 C7H C 0.100(3) 0.313(3) 0.701(3) 0.18(3) Uiso 0.5 1 d DG U P A 2 H7H H 0.1081 0.2937 0.7091 0.216 Uiso 0.5 1 calc R U P A 2 C8H C 0.131(3) 0.373(3) 0.654(2) 0.19(4) Uiso 0.5 1 d DG U P A 2 C9H C 0.140(4) 0.407(3) 0.657(2) 0.19(4) Uiso 0.5 1 d DG U P A 2 H9H H 0.1320 0.4194 0.6703 0.232 Uiso 0.5 1 calc R U P A 2 C10H C 0.161(5) 0.422(3) 0.641(2) 0.20(4) Uiso 0.5 1 d DG U P A 2 H10H H 0.1673 0.4454 0.6426 0.235 Uiso 0.5 1 calc R U P A 2 C11H C 0.173(3) 0.404(3) 0.621(2) 0.20(4) Uiso 0.5 1 d DG U P A 2 C12H C 0.164(4) 0.371(3) 0.618(2) 0.19(4) Uiso 0.5 1 d DG U P A 2 H12H H 0.1724 0.3585 0.6051 0.234 Uiso 0.5 1 calc R U P A 2 C13H C 0.143(4) 0.355(3) 0.635(3) 0.19(4) Uiso 0.5 1 d DG U P A 2 H13H H 0.1371 0.3325 0.6328 0.232 Uiso 0.5 1 calc R U P A 2 C14H C 0.196(3) 0.422(3) 0.604(2) 0.20(4) Uiso 0.5 1 d DG U P A 2 C15H C 0.183(2) 0.449(3) 0.591(2) 0.21(4) Uiso 0.5 1 d DG U P A 2 H15H H 0.1605 0.4559 0.5931 0.251 Uiso 0.5 1 calc R U P A 2 C16H C 0.204(2) 0.466(3) 0.576(2) 0.21(4) Uiso 0.5 1 d DG U P A 2 H16H H 0.1958 0.4852 0.5671 0.253 Uiso 0.5 1 calc R U P A 2 C17H C 0.238(2) 0.457(2) 0.5730(16) 0.21(4) Uiso 0.5 1 d DG U P A 2 C18H C 0.250(3) 0.429(2) 0.586(2) 0.21(5) Uiso 0.5 1 d DG U P A 2 H18H H 0.2726 0.4224 0.5838 0.250 Uiso 0.5 1 calc R U P A 2 C19H C 0.229(3) 0.412(3) 0.601(2) 0.21(5) Uiso 0.5 1 d DG U P A 2 H19H H 0.2373 0.3931 0.6098 0.248 Uiso 0.5 1 calc R U P A 2 C1I C 0.2467(10) 0.8868(12) 0.5288(9) 0.17(2) Uiso 0.5 1 d D U P A 2 C2I C 0.251(3) 0.8496(14) 0.5306(13) 0.17(3) Uiso 0.5 1 d DG U P A 2 C3I C 0.259(6) 0.8305(19) 0.5106(16) 0.17(3) Uiso 0.5 1 d DG U P A 2 H3I H 0.2617 0.8411 0.4956 0.209 Uiso 0.5 1 calc R U P A 2 C4I C 0.263(6) 0.7959(19) 0.513(2) 0.18(3) Uiso 0.5 1 d DG U P A 2 H4I H 0.2685 0.7828 0.4991 0.211 Uiso 0.5 1 calc R U P A 2 C5I C 0.259(4) 0.7803(14) 0.535(2) 0.18(3) Uiso 0.5 1 d DG U P A 2 C6I C 0.251(6) 0.799(2) 0.555(2) 0.17(4) Uiso 0.5 1 d DG U P A 2 H6I H 0.2485 0.7888 0.5696 0.208 Uiso 0.5 1 calc R U P A 2 C7I C 0.247(6) 0.8340(19) 0.5525(15) 0.17(3) Uiso 0.5 1 d DG U P A 2 H7I H 0.2417 0.8471 0.5661 0.207 Uiso 0.5 1 calc R U P A 2 C8I C 0.263(4) 0.7432(15) 0.537(3) 0.19(4) Uiso 0.5 1 d DG U P A 2 C9I C 0.294(4) 0.7283(19) 0.530(5) 0.19(5) Uiso 0.5 1 d DG U P A 2 H9I H 0.3115 0.7417 0.5242 0.229 Uiso 0.5 1 calc R U P A 2 C10I C 0.297(4) 0.694(2) 0.532(5) 0.19(5) Uiso 0.5 1 d DG U P A 2 H10I H 0.3179 0.6833 0.5269 0.234 Uiso 0.5 1 calc R U P A 2 C11I C 0.271(4) 0.6738(14) 0.540(3) 0.20(5) Uiso 0.5 1 d DG U P A 2 C12I C 0.241(5) 0.6888(19) 0.547(5) 0.19(5) Uiso 0.5 1 d DG U P A 2 H12I H 0.2230 0.6754 0.5527 0.226 Uiso 0.5 1 calc R U P A 2 C13I C 0.237(4) 0.724(2) 0.545(5) 0.18(4) Uiso 0.5 1 d DG U P A 2 H13I H 0.2166 0.7338 0.5500 0.222 Uiso 0.5 1 calc R U P A 2 C14I C 0.275(4) 0.6366(14) 0.541(3) 0.20(5) Uiso 0.5 1 d DG U P A 2 C15I C 0.271(5) 0.6185(19) 0.520(2) 0.20(4) Uiso 0.5 1 d DG U P A 2 H15I H 0.2662 0.6299 0.5052 0.246 Uiso 0.5 1 calc R U P A 2 C16I C 0.274(5) 0.5837(19) 0.5199(18) 0.21(4) Uiso 0.5 1 d DG U P A 2 H16I H 0.2713 0.5713 0.5055 0.250 Uiso 0.5 1 calc R U P A 2 C17I C 0.281(3) 0.5669(13) 0.5410(17) 0.21(4) Uiso 0.5 1 d DG U P A 2 C18I C 0.284(5) 0.5850(16) 0.5620(19) 0.21(5) Uiso 0.5 1 d DG U P A 2 H18I H 0.2889 0.5735 0.5765 0.247 Uiso 0.5 1 calc R U P A 2 C19I C 0.281(5) 0.6198(16) 0.562(2) 0.21(5) Uiso 0.5 1 d DG U P A 2 H19I H 0.2838 0.6322 0.5762 0.248 Uiso 0.5 1 calc R U P A 2 C1J C 0.2430(10) 0.1024(12) 0.5273(9) 0.17(2) Uiso 0.5 1 d D U P A 2 C2J C 0.237(3) 0.1397(14) 0.5251(13) 0.18(3) Uiso 0.5 1 d DG U P A 2 C3J C 0.235(6) 0.1597(19) 0.5453(14) 0.19(3) Uiso 0.5 1 d DG U P A 2 H3J H 0.2359 0.1498 0.5607 0.222 Uiso 0.5 1 calc R U P A 2 C4J C 0.230(7) 0.1943(18) 0.543(2) 0.19(3) Uiso 0.5 1 d DG U P A 2 H4J H 0.2281 0.2079 0.5569 0.227 Uiso 0.5 1 calc R U P A 2 C5J C 0.228(4) 0.2088(15) 0.521(2) 0.19(3) Uiso 0.5 1 d DG U P A 2 C6J C 0.230(6) 0.189(2) 0.5005(19) 0.19(4) Uiso 0.5 1 d DG U P A 2 H6J H 0.2291 0.1987 0.4851 0.225 Uiso 0.5 1 calc R U P A 2 C7J C 0.235(6) 0.154(2) 0.5027(13) 0.18(3) Uiso 0.5 1 d DG U P A 2 H7J H 0.2369 0.1406 0.4889 0.221 Uiso 0.5 1 calc R U P A 2 C8J C 0.223(4) 0.2461(15) 0.518(3) 0.20(4) Uiso 0.5 1 d DG U P A 2 C9J C 0.251(4) 0.267(2) 0.522(5) 0.20(4) Uiso 0.5 1 d DG U P A 2 H9J H 0.2718 0.2584 0.5263 0.246 Uiso 0.5 1 calc R U P A 2 C10J C 0.247(4) 0.302(2) 0.519(4) 0.21(4) Uiso 0.5 1 d DG U P A 2 H10J H 0.2655 0.3165 0.5212 0.249 Uiso 0.5 1 calc R U P A 2 C11J C 0.216(4) 0.3151(15) 0.512(3) 0.21(4) Uiso 0.5 1 d DG U P A 2 C12J C 0.189(4) 0.294(2) 0.508(5) 0.21(5) Uiso 0.5 1 d DG U P A 2 H12J H 0.1676 0.3028 0.5035 0.250 Uiso 0.5 1 calc R U P A 2 C13J C 0.192(4) 0.2593(19) 0.511(5) 0.21(5) Uiso 0.5 1 d DG U P A 2 H13J H 0.1739 0.2447 0.5086 0.246 Uiso 0.5 1 calc R U P A 2 C14J C 0.212(4) 0.3525(14) 0.509(2) 0.21(4) Uiso 0.5 1 d DG U P A 2 C15J C 0.223(5) 0.374(2) 0.527(3) 0.22(4) Uiso 0.5 1 d DG U P A 2 H15J H 0.2328 0.3646 0.5410 0.258 Uiso 0.5 1 calc R U P A 2 C16J C 0.220(4) 0.4084(18) 0.525(2) 0.22(4) Uiso 0.5 1 d DG U P A 2 H16J H 0.2271 0.4229 0.5369 0.259 Uiso 0.5 1 calc R U P A 2 C17J C 0.205(3) 0.4218(14) 0.5041(17) 0.22(4) Uiso 0.5 1 d DG U P A 2 C18J C 0.194(5) 0.4006(17) 0.486(2) 0.22(5) Uiso 0.5 1 d DG U P A 2 H18J H 0.1847 0.4098 0.4721 0.260 Uiso 0.5 1 calc R U P A 2 C19J C 0.198(6) 0.3660(16) 0.488(2) 0.22(5) Uiso 0.5 1 d DG U P A 2 H19J H 0.1903 0.3515 0.4761 0.261 Uiso 0.5 1 calc R U P A 2 C1K C 0.0586(11) 0.6918(13) 0.7226(9) 0.17(2) Uiso 0.5 1 d D U P A 2 C2K C 0.071(2) 0.6740(17) 0.7004(14) 0.18(3) Uiso 0.5 1 d DG U P A 2 C3K C 0.072(6) 0.690(3) 0.6785(15) 0.18(3) Uiso 0.5 1 d DG U P A 2 H3K H 0.0642 0.7128 0.6772 0.217 Uiso 0.5 1 calc R U P A 2 C4K C 0.083(6) 0.673(4) 0.6584(16) 0.19(4) Uiso 0.5 1 d DG U P A 2 H4K H 0.0827 0.6841 0.6434 0.224 Uiso 0.5 1 calc R U P A 2 C5K C 0.093(4) 0.640(3) 0.6602(19) 0.19(3) Uiso 0.5 1 d DG U P A 2 C6K C 0.093(6) 0.624(3) 0.682(2) 0.19(3) Uiso 0.5 1 d DG U P A 2 H6K H 0.1002 0.6011 0.6833 0.222 Uiso 0.5 1 calc R U P A 2 C7K C 0.082(6) 0.641(3) 0.7022(19) 0.18(3) Uiso 0.5 1 d DG U P A 2 H7K H 0.0817 0.6298 0.7172 0.218 Uiso 0.5 1 calc R U P A 2 C8K C 0.106(4) 0.621(3) 0.639(2) 0.20(4) Uiso 0.5 1 d DG U P A 2 C9K C 0.139(4) 0.610(6) 0.638(3) 0.20(4) Uiso 0.5 1 d DG U P A 2 H9K H 0.1536 0.6143 0.6513 0.242 Uiso 0.5 1 calc R U P A 2 C10K C 0.151(4) 0.593(6) 0.618(3) 0.20(4) Uiso 0.5 1 d DG U P A 2 H10K H 0.1741 0.5853 0.6181 0.244 Uiso 0.5 1 calc R U P A 2 C11K C 0.130(4) 0.587(3) 0.5991(19) 0.21(4) Uiso 0.5 1 d DG U P A 2 C12K C 0.097(4) 0.598(6) 0.600(3) 0.20(5) Uiso 0.5 1 d DG U P A 2 H12K H 0.0830 0.5936 0.5863 0.240 Uiso 0.5 1 calc R U P A 2 C13K C 0.085(4) 0.615(6) 0.619(3) 0.20(5) Uiso 0.5 1 d DG U P A 2 H13K H 0.0624 0.6225 0.6195 0.240 Uiso 0.5 1 calc R U P A 2 C14K C 0.144(4) 0.568(3) 0.5779(19) 0.21(4) Uiso 0.5 1 d DG U P A 2 C15K C 0.178(4) 0.572(4) 0.572(2) 0.22(4) Uiso 0.5 1 d DG U P A 2 H15K H 0.1918 0.5873 0.5806 0.259 Uiso 0.5 1 calc R U P A 2 C16K C 0.192(3) 0.554(4) 0.553(2) 0.22(4) Uiso 0.5 1 d DG U P A 2 H16K H 0.2146 0.5573 0.5487 0.260 Uiso 0.5 1 calc R U P A 2 C17K C 0.172(3) 0.532(2) 0.5399(14) 0.22(4) Uiso 0.5 1 d DG U P A 2 C18K C 0.138(3) 0.528(4) 0.546(3) 0.22(5) Uiso 0.5 1 d DG U P A 2 H18K H 0.1242 0.5129 0.5372 0.264 Uiso 0.5 1 calc R U P A 2 C19K C 0.124(3) 0.546(5) 0.565(3) 0.22(5) Uiso 0.5 1 d DG U P A 2 H19K H 0.1014 0.5429 0.5692 0.263 Uiso 0.5 1 calc R U P A 2 C1L C 0.4399(12) 0.7005(13) 0.3322(8) 0.18(2) Uiso 0.5 1 d D U P A 2 C2L C 0.418(2) 0.6806(17) 0.3488(16) 0.18(3) Uiso 0.5 1 d DG U P A 2 C3L C 0.426(4) 0.647(2) 0.354(4) 0.19(3) Uiso 0.5 1 d DG U P A 2 H3L H 0.4455 0.6372 0.3471 0.228 Uiso 0.5 1 calc R U P A 2 C4L C 0.405(4) 0.628(3) 0.369(4) 0.19(3) Uiso 0.5 1 d DG U P A 2 H4L H 0.4105 0.6056 0.3720 0.233 Uiso 0.5 1 calc R U P A 2 C5L C 0.377(3) 0.643(3) 0.378(2) 0.20(3) Uiso 0.5 1 d DG U P A 2 C6L C 0.369(4) 0.676(3) 0.373(4) 0.20(4) Uiso 0.5 1 d DG U P A 2 H6L H 0.3492 0.6863 0.3801 0.234 Uiso 0.5 1 calc R U P A 2 C7L C 0.389(4) 0.695(3) 0.359(4) 0.19(3) Uiso 0.5 1 d DG U P A 2 H7L H 0.3841 0.7179 0.3552 0.226 Uiso 0.5 1 calc R U P A 2 C8L C 0.354(3) 0.623(3) 0.394(2) 0.20(4) Uiso 0.5 1 d DG U P A 2 C9L C 0.342(6) 0.591(4) 0.386(3) 0.20(5) Uiso 0.5 1 d DG U P A 2 H9L H 0.3489 0.5829 0.3712 0.245 Uiso 0.5 1 calc R U P A 2 C10L C 0.320(6) 0.573(4) 0.400(3) 0.21(5) Uiso 0.5 1 d DG U P A 2 H10L H 0.3125 0.5514 0.3952 0.248 Uiso 0.5 1 calc R U P A 2 C11L C 0.310(3) 0.585(3) 0.422(2) 0.21(4) Uiso 0.5 1 d DG U P A 2 C12L C 0.322(6) 0.616(4) 0.430(3) 0.21(4) Uiso 0.5 1 d DG U P A 2 H12L H 0.3151 0.6247 0.4452 0.247 Uiso 0.5 1 calc R U P A 2 C13L C 0.344(6) 0.635(4) 0.416(3) 0.20(4) Uiso 0.5 1 d DG U P A 2 H13L H 0.3514 0.6562 0.4212 0.244 Uiso 0.5 1 calc R U P A 2 C14L C 0.287(3) 0.565(3) 0.438(2) 0.21(4) Uiso 0.5 1 d DG U P A 2 C15L C 0.254(4) 0.577(4) 0.442(4) 0.22(5) Uiso 0.5 1 d DG U P A 2 H15L H 0.2472 0.5978 0.4348 0.261 Uiso 0.5 1 calc R U P A 2 C16L C 0.233(3) 0.560(3) 0.457(4) 0.22(5) Uiso 0.5 1 d DG U P A 2 H16L H 0.2105 0.5678 0.4595 0.259 Uiso 0.5 1 calc R U P A 2 C17L C 0.243(2) 0.5297(19) 0.4671(16) 0.22(4) Uiso 0.5 1 d DG U P A 2 C18L C 0.275(3) 0.518(4) 0.463(3) 0.22(4) Uiso 0.5 1 d DG U P A 2 H18L H 0.2826 0.4973 0.4702 0.264 Uiso 0.5 1 calc R U P A 2 C19L C 0.297(3) 0.536(4) 0.448(4) 0.22(4) Uiso 0.5 1 d DG U P A 2 H19L H 0.3193 0.5273 0.4455 0.262 Uiso 0.5 1 calc R U P A 2 C20A C 0.219(2) 0.4762(14) 0.4838(13) 0.22(4) Uiso 1 1 d DG U . . . H20A H 0.2295 0.4639 0.4715 0.258 Uiso 0.5 1 calc R U P A 2 C20J C 0.201(2) 0.4594(12) 0.5017(14) 0.22(4) Uiso 1 1 d DG U . A . H20J H 0.2006 0.4355 0.5017 0.258 Uiso 0.5 1 calc R U P C 1 C20B C 0.186(2) 0.4775(14) 0.5196(13) 0.22(4) Uiso 1 1 d DG U . A . H20B H 0.1738 0.4660 0.5319 0.258 Uiso 0.5 1 calc R U P D 2 C20K C 0.187(3) 0.5125(14) 0.5195(13) 0.22(4) Uiso 1 1 d DG U . A . H20K H 0.1759 0.5249 0.5318 0.259 Uiso 0.5 1 calc R U P E 1 C20C C 0.204(3) 0.5293(12) 0.5016(14) 0.21(4) Uiso 1 1 d DG U . A . H20C H 0.2048 0.5532 0.5016 0.253 Uiso 0.5 1 calc R U P F 2 C20L C 0.220(2) 0.5112(14) 0.4837(13) 0.21(4) Uiso 1 1 d DG U . A . H20L H 0.2316 0.5227 0.4714 0.255 Uiso 0.5 1 calc R U P G 1 C20D C 0.282(2) 0.4593(12) 0.5406(14) 0.21(4) Uiso 1 1 d DG U . . . H20D H 0.2820 0.4354 0.5403 0.254 Uiso 0.5 1 calc R U P B 2 C20H C 0.261(2) 0.4764(14) 0.5562(15) 0.21(4) Uiso 1 1 d DG U . A . H20H H 0.2466 0.4641 0.5667 0.253 Uiso 0.5 1 calc R U P H 1 C20E C 0.261(2) 0.5114(14) 0.5566(15) 0.21(4) Uiso 1 1 d DG U . A . H20E H 0.2464 0.5230 0.5673 0.252 Uiso 0.5 1 calc R U P I 2 C20I C 0.282(2) 0.5293(12) 0.5413(15) 0.21(4) Uiso 1 1 d DG U . A . H20I H 0.2815 0.5532 0.5416 0.254 Uiso 0.5 1 calc R U P J 1 C20F C 0.303(2) 0.5122(13) 0.5257(14) 0.22(4) Uiso 1 1 d DG U . A . H20F H 0.3169 0.5244 0.5153 0.261 Uiso 0.5 1 calc R U P K 2 C20G C 0.303(2) 0.4772(14) 0.5253(14) 0.21(4) Uiso 1 1 d DG U . A . H20G H 0.3171 0.4655 0.5146 0.252 Uiso 0.5 1 calc R U P L 1 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 Tb1 0.128(17) 0.115(16) 0.14(2) 0.034(14) -0.006(14) -0.003(13) Tb2 0.128(17) 0.109(16) 0.15(2) 0.029(14) 0.000(14) -0.003(13) Tb3 0.113(16) 0.101(15) 0.11(2) 0.027(13) 0.003(12) -0.006(13) Tb4 0.169(19) 0.155(19) 0.19(3) 0.016(16) -0.019(15) -0.024(16) Tb5 0.175(19) 0.134(17) 0.15(2) 0.028(15) -0.002(15) 0.009(15) Tb6 0.149(18) 0.140(18) 0.18(2) 0.014(16) 0.000(15) 0.000(15) 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 O1BH Tb1 O1DJ 81.4(13) 7_554 6_544 O1BH Tb1 O101 80.2(13) 7_554 . O1DJ Tb1 O101 132(3) 6_544 . O1BH Tb1 O201 132(3) 7_554 . O1DJ Tb1 O201 80.2(13) 6_544 . O101 Tb1 O201 80.3(14) . . O1BH Tb1 O3H 142(2) 7_554 . O1DJ Tb1 O3H 74(2) 6_544 . O101 Tb1 O3H 137(2) . . O201 Tb1 O3H 72(3) . . O1BH Tb1 O1H 73(2) 7_554 . O1DJ Tb1 O1H 142(2) 6_544 . O101 Tb1 O1H 70(3) . . O201 Tb1 O1H 137(2) . . O3H Tb1 O1H 111(3) . . O1BH Tb1 O2H 139.2(15) 7_554 . O1DJ Tb1 O2H 138.0(16) 6_544 . O101 Tb1 O2H 77(3) . . O201 Tb1 O2H 77(3) . . O3H Tb1 O2H 66(2) . . O1H Tb1 O2H 67(2) . . O1BH Tb1 O4H 74(2) 7_554 . O1DJ Tb1 O4H 73(2) 6_544 . O101 Tb1 O4H 140.0(13) . . O201 Tb1 O4H 139.5(13) . . O3H Tb1 O4H 72(3) . . O1H Tb1 O4H 73(3) . . O2H Tb1 O4H 104(3) . . O1BH Tb1 Tb4 68(2) 7_554 . O1DJ Tb1 Tb4 106.3(16) 6_544 . O101 Tb1 Tb4 106.6(15) . . O201 Tb1 Tb4 160(2) . . O3H Tb1 Tb4 92(2) . . O1H Tb1 Tb4 38(2) . . O2H Tb1 Tb4 87(2) . . O4H Tb1 Tb4 35.1(9) . . O1BH Tb1 Tb2 106.1(16) 7_554 . O1DJ Tb1 Tb2 158(2) 6_544 . O101 Tb1 Tb2 70(2) . . O201 Tb1 Tb2 107.6(15) . . O3H Tb1 Tb2 88.7(16) . . O1H Tb1 Tb2 33.4(14) . . O2H Tb1 Tb2 33.8(12) . . O4H Tb1 Tb2 88.9(15) . . Tb4 Tb1 Tb2 59.9(4) . . O1BH Tb1 Tb5 106.5(16) 7_554 . O1DJ Tb1 Tb5 68(2) 6_544 . O101 Tb1 Tb5 160(2) . . O201 Tb1 Tb5 106.9(15) . . O3H Tb1 Tb5 38(2) . . O1H Tb1 Tb5 93(2) . . O2H Tb1 Tb5 86(2) . . O4H Tb1 Tb5 34.5(9) . . Tb4 Tb1 Tb5 60.7(4) . . Tb2 Tb1 Tb5 90.3(5) . . O1BH Tb1 Tb3 158(2) 7_554 . O1DJ Tb1 Tb3 105.8(16) 6_544 . O101 Tb1 Tb3 107.3(15) . . O201 Tb1 Tb3 70(2) . . O3H Tb1 Tb3 32.8(13) . . O1H Tb1 Tb3 89.7(16) . . O2H Tb1 Tb3 32.9(12) . . O4H Tb1 Tb3 88.6(15) . . Tb4 Tb1 Tb3 90.3(5) . . Tb2 Tb1 Tb3 60.2(3) . . Tb5 Tb1 Tb3 60.0(4) . . O2CI Tb2 O2EK 81.8(13) 6_644 5_544 O2CI Tb2 O102 133(3) 6_644 . O2EK Tb2 O102 80.0(13) 5_544 . O2CI Tb2 O204 80.4(13) 6_644 3_665 O2EK Tb2 O204 133(3) 5_544 3_665 O102 Tb2 O204 80.5(14) . 3_665 O2CI Tb2 O1H 142(2) 6_644 . O2EK Tb2 O1H 73(2) 5_544 . O102 Tb2 O1H 71(3) . . O204 Tb2 O1H 137(2) 3_665 . O2CI Tb2 O6H 73(2) 6_644 . O2EK Tb2 O6H 142(2) 5_544 . O102 Tb2 O6H 137(2) . . O204 Tb2 O6H 71(3) 3_665 . O1H Tb2 O6H 111(3) . . O2CI Tb2 O2H 137.9(16) 6_644 . O2EK Tb2 O2H 138.8(15) 5_544 . O102 Tb2 O2H 77(3) . . O204 Tb2 O2H 76(3) 3_665 . O1H Tb2 O2H 67(2) . . O6H Tb2 O2H 66(2) . . O2CI Tb2 O5H 73(2) 6_644 . O2EK Tb2 O5H 74(2) 5_544 . O102 Tb2 O5H 140.0(13) . . O204 Tb2 O5H 139.2(13) 3_665 . O1H Tb2 O5H 73(2) . . O6H Tb2 O5H 72(3) . . O2H Tb2 O5H 104(3) . . O2CI Tb2 Tb4 106.1(16) 6_644 . O2EK Tb2 Tb4 68(2) 5_544 . O102 Tb2 Tb4 106.7(15) . . O204 Tb2 Tb4 160(2) 3_665 . O1H Tb2 Tb4 38(2) . . O6H Tb2 Tb4 92(2) . . O2H Tb2 Tb4 87(2) . . O5H Tb2 Tb4 35.1(9) . . O2CI Tb2 Tb1 158(2) 6_644 . O2EK Tb2 Tb1 105.7(16) 5_544 . O102 Tb2 Tb1 70(2) . . O204 Tb2 Tb1 107.3(15) 3_665 . O1H Tb2 Tb1 33.5(14) . . O6H Tb2 Tb1 89.3(15) . . O2H Tb2 Tb1 33.8(11) . . O5H Tb2 Tb1 89.0(14) . . Tb4 Tb2 Tb1 59.9(4) . . O2CI Tb2 Tb6 67(2) 6_644 . O2EK Tb2 Tb6 106.4(16) 5_544 . O102 Tb2 Tb6 160(2) . . O204 Tb2 Tb6 106.5(15) 3_665 . O1H Tb2 Tb6 93(2) . . O6H Tb2 Tb6 38(2) . . O2H Tb2 Tb6 86(2) . . O5H Tb2 Tb6 34.6(9) . . Tb4 Tb2 Tb6 60.7(4) . . Tb1 Tb2 Tb6 90.4(5) . . O2CI Tb2 Tb3 105.4(16) 6_644 . O2EK Tb2 Tb3 158(2) 5_544 . O102 Tb2 Tb3 107.6(15) . . O204 Tb2 Tb3 69(2) 3_665 . O1H Tb2 Tb3 90.1(16) . . O6H Tb2 Tb3 33.0(14) . . O2H Tb2 Tb3 33.2(12) . . O5H Tb2 Tb3 88.7(15) . . Tb4 Tb2 Tb3 90.4(5) . . Tb1 Tb2 Tb3 60.4(3) . . Tb6 Tb2 Tb3 59.9(4) . . O1AG Tb3 O2FL 81.8(13) . 3_665 O1AG Tb3 O203 135(3) . 3_665 O2FL Tb3 O203 80.9(13) 3_665 3_665 O1AG Tb3 O202 82.1(13) . . O2FL Tb3 O202 135(3) 3_665 . O203 Tb3 O202 81.5(13) 3_665 . O1AG Tb3 O6H 141(2) . . O2FL Tb3 O6H 74(2) 3_665 . O203 Tb3 O6H 71(3) 3_665 . O202 Tb3 O6H 136(2) . . O1AG Tb3 O3H 73(2) . . O2FL Tb3 O3H 142(2) 3_665 . O203 Tb3 O3H 137(2) 3_665 . O202 Tb3 O3H 70(3) . . O6H Tb3 O3H 109(3) . . O1AG Tb3 O2H 137.4(17) . . O2FL Tb3 O2H 138.9(16) 3_665 . O203 Tb3 O2H 76(3) 3_665 . O202 Tb3 O2H 75(3) . . O6H Tb3 O2H 66(2) . . O3H Tb3 O2H 66(2) . . O1AG Tb3 O7H 72(2) . . O2FL Tb3 O7H 74(2) 3_665 . O203 Tb3 O7H 139.5(13) 3_665 . O202 Tb3 O7H 138.3(14) . . O6H Tb3 O7H 72(3) . . O3H Tb3 O7H 72(3) . . O2H Tb3 O7H 103(3) . . O1AG Tb3 Tb6 104.9(16) . . O2FL Tb3 Tb6 68(2) 3_665 . O203 Tb3 Tb6 106.3(15) 3_665 . O202 Tb3 Tb6 157(2) . . O6H Tb3 Tb6 38(2) . . O3H Tb3 Tb6 91(2) . . O2H Tb3 Tb6 86(2) . . O7H Tb3 Tb6 34.7(9) . . O1AG Tb3 Tb2 156(2) . . O2FL Tb3 Tb2 106.3(16) 3_665 . O203 Tb3 Tb2 69(2) 3_665 . O202 Tb3 Tb2 105.5(16) . . O6H Tb3 Tb2 33.0(14) . . O3H Tb3 Tb2 88.0(16) . . O2H Tb3 Tb2 33.2(12) . . O7H Tb3 Tb2 88.4(16) . . Tb6 Tb3 Tb2 59.9(4) . . O1AG Tb3 Tb5 66(2) . . O2FL Tb3 Tb5 106.1(15) 3_665 . O203 Tb3 Tb5 159(2) 3_665 . O202 Tb3 Tb5 105.2(16) . . O6H Tb3 Tb5 92(2) . . O3H Tb3 Tb5 38(2) . . O2H Tb3 Tb5 86(2) . . O7H Tb3 Tb5 34.4(10) . . Tb6 Tb3 Tb5 60.4(4) . . Tb2 Tb3 Tb5 89.9(4) . . O1AG Tb3 Tb1 105.1(16) . . O2FL Tb3 Tb1 158(2) 3_665 . O203 Tb3 Tb1 106.6(15) 3_665 . O202 Tb3 Tb1 67(2) . . O6H Tb3 Tb1 88.3(16) . . O3H Tb3 Tb1 32.8(14) . . O2H Tb3 Tb1 32.9(12) . . O7H Tb3 Tb1 88.2(16) . . Tb6 Tb3 Tb1 89.8(4) . . Tb2 Tb3 Tb1 59.4(3) . . Tb5 Tb3 Tb1 59.9(4) . . O1EK Tb4 O2BH 81.3(14) 5_544 7_554 O1EK Tb4 O104 80.9(13) 5_544 2_645 O2BH Tb4 O104 134(3) 7_554 2_645 O1EK Tb4 O105 132(3) 5_544 4 O2BH Tb4 O105 80.5(13) 7_554 4 O104 Tb4 O105 80.1(13) 2_645 4 O1EK Tb4 O4H 143(2) 5_544 . O2BH Tb4 O4H 74(2) 7_554 . O104 Tb4 O4H 136(2) 2_645 . O105 Tb4 O4H 72(3) 4 . O1EK Tb4 O5H 75(2) 5_544 . O2BH Tb4 O5H 142(2) 7_554 . O104 Tb4 O5H 71(3) 2_645 . O105 Tb4 O5H 137(2) 4 . O4H Tb4 O5H 109(3) . . O1EK Tb4 O8H 138.7(16) 5_544 . O2BH Tb4 O8H 138.2(16) 7_554 . O104 Tb4 O8H 77(3) 2_645 . O105 Tb4 O8H 78(3) 4 . O4H Tb4 O8H 65(2) . . O5H Tb4 O8H 65(2) . . O1EK Tb4 O1H 72(2) 5_544 . O2BH Tb4 O1H 72(2) 7_554 . O104 Tb4 O1H 139.4(13) 2_645 . O105 Tb4 O1H 140.4(12) 4 . O4H Tb4 O1H 74(3) . . O5H Tb4 O1H 73(2) . . O8H Tb4 O1H 104(3) . . O1EK Tb4 C1H 88.0(9) 5_544 7_554 O2BH Tb4 C1H 16(2) 7_554 7_554 O104 Tb4 C1H 150(2) 2_645 7_554 O105 Tb4 C1H 86.9(9) 4 7_554 O4H Tb4 C1H 61.6(16) . 7_554 O5H Tb4 C1H 133(2) . 7_554 O8H Tb4 C1H 126.8(16) . 7_554 O1H Tb4 C1H 59.8(14) . 7_554 O1EK Tb4 Tb2 68(2) 5_544 . O2BH Tb4 Tb2 105.8(16) 7_554 . O104 Tb4 Tb2 106.5(15) 2_645 . O105 Tb4 Tb2 160(2) 4 . O4H Tb4 Tb2 92(2) . . O5H Tb4 Tb2 38(2) . . O8H Tb4 Tb2 86(2) . . O1H Tb4 Tb2 35.0(9) . . C1H Tb4 Tb2 94.7(9) 7_554 . O1EK Tb4 Tb1 106.0(16) 5_544 . O2BH Tb4 Tb1 67(2) 7_554 . O104 Tb4 Tb1 159(2) 2_645 . O105 Tb4 Tb1 107.6(14) 4 . O4H Tb4 Tb1 38(2) . . O5H Tb4 Tb1 92(2) . . O8H Tb4 Tb1 86(2) . . O1H Tb4 Tb1 35.3(10) . . C1H Tb4 Tb1 51.0(10) 7_554 . Tb2 Tb4 Tb1 60.2(4) . . O1EK Tb4 Tb6 106.1(16) 5_544 . O2BH Tb4 Tb6 158(2) 7_554 . O104 Tb4 Tb6 69(2) 2_645 . O105 Tb4 Tb6 107.6(14) 4 . O4H Tb4 Tb6 88.3(16) . . O5H Tb4 Tb6 32.4(14) . . O8H Tb4 Tb6 33.1(12) . . O1H Tb4 Tb6 89.6(15) . . C1H Tb4 Tb6 141.1(12) 7_554 . Tb2 Tb4 Tb6 60.0(4) . . Tb1 Tb4 Tb6 90.1(5) . . O2DJ Tb5 O2AG 81.8(14) 6_544 . O2DJ Tb5 O106 81.2(13) 6_544 4 O2AG Tb5 O106 133(3) . 4 O2DJ Tb5 O206 134(3) 6_544 4 O2AG Tb5 O206 80.0(13) . 4 O106 Tb5 O206 81.3(13) 4 4 O2DJ Tb5 O7H 142(2) 6_544 . O2AG Tb5 O7H 75(2) . . O106 Tb5 O7H 137(2) 4 . O206 Tb5 O7H 71(3) 4 . O2DJ Tb5 O4H 74(2) 6_544 . O2AG Tb5 O4H 143(2) . . O106 Tb5 O4H 70(3) 4 . O206 Tb5 O4H 137(2) 4 . O7H Tb5 O4H 108(4) . . O2DJ Tb5 O8H 137.4(17) 6_544 . O2AG Tb5 O8H 138.9(16) . . O106 Tb5 O8H 76(3) 4 . O206 Tb5 O8H 77(3) 4 . O7H Tb5 O8H 65(2) . . O4H Tb5 O8H 65(2) . . O2DJ Tb5 O3H 73(2) 6_544 . O2AG Tb5 O3H 75(2) . . O106 Tb5 O3H 138.7(14) 4 . O206 Tb5 O3H 139.4(13) 4 . O7H Tb5 O3H 72(3) . . O4H Tb5 O3H 72(3) . . O8H Tb5 O3H 102(3) . . O2DJ Tb5 C1G 89.5(9) 6_544 . O2AG Tb5 C1G 18(2) . . O106 Tb5 C1G 151(2) 4 . O206 Tb5 C1G 86.2(9) 4 . O7H Tb5 C1G 60.4(17) . . O4H Tb5 C1G 133(2) . . O8H Tb5 C1G 125.8(16) . . O3H Tb5 C1G 60.8(14) . . O2DJ Tb5 Tb1 67(2) 6_544 . O2AG Tb5 Tb1 107.2(15) . . O106 Tb5 Tb1 105.7(15) 4 . O206 Tb5 Tb1 159(2) 4 . O7H Tb5 Tb1 91(2) . . O4H Tb5 Tb1 37(2) . . O8H Tb5 Tb1 85(2) . . O3H Tb5 Tb1 34.5(9) . . C1G Tb5 Tb1 95.2(9) . . O2DJ Tb5 Tb3 105.7(16) 6_544 . O2AG Tb5 Tb3 69(2) . . O106 Tb5 Tb3 158(2) 4 . O206 Tb5 Tb3 106.5(15) 4 . O7H Tb5 Tb3 37(2) . . O4H Tb5 Tb3 91(2) . . O8H Tb5 Tb3 85(2) . . O3H Tb5 Tb3 34.6(9) . . C1G Tb5 Tb3 50.7(10) . . Tb1 Tb5 Tb3 60.1(4) . . O2DJ Tb5 Tb6 157(2) 6_544 . O2AG Tb5 Tb6 106.4(15) . . O106 Tb5 Tb6 106.4(15) 4 . O206 Tb5 Tb6 69(2) 4 . O7H Tb5 Tb6 32.5(15) . . O4H Tb5 Tb6 88.1(16) . . O8H Tb5 Tb6 33.1(11) . . O3H Tb5 Tb6 88.1(15) . . C1G Tb5 Tb6 92.8(9) . . Tb1 Tb5 Tb6 89.4(5) . . Tb3 Tb5 Tb6 59.6(4) . . O1CI Tb6 O1FL 82.0(14) 6_644 3_665 O1CI Tb6 O103 80.5(13) 6_644 2_645 O1FL Tb6 O103 133(3) 3_665 2_645 O1CI Tb6 O205 134(3) 6_644 4 O1FL Tb6 O205 80.7(13) 3_665 4 O103 Tb6 O205 80.6(14) 2_645 4 O1CI Tb6 O5H 74(2) 6_644 . O1FL Tb6 O5H 142(2) 3_665 . O103 Tb6 O5H 71(3) 2_645 . O205 Tb6 O5H 137(2) 4 . O1CI Tb6 O7H 142(2) 6_644 . O1FL Tb6 O7H 74(2) 3_665 . O103 Tb6 O7H 137(2) 2_645 . O205 Tb6 O7H 71(3) 4 . O5H Tb6 O7H 109(3) . . O1CI Tb6 O8H 137.8(17) 6_644 . O1FL Tb6 O8H 138.2(16) 3_665 . O103 Tb6 O8H 77(3) 2_645 . O205 Tb6 O8H 77(3) 4 . O5H Tb6 O8H 65(2) . . O7H Tb6 O8H 65(2) . . O1CI Tb6 O6H 73(2) 6_644 . O1FL Tb6 O6H 73(2) 3_665 . O103 Tb6 O6H 139.5(13) 2_645 . O205 Tb6 O6H 139.5(13) 4 . O5H Tb6 O6H 72(2) . . O7H Tb6 O6H 72(3) . . O8H Tb6 O6H 103(3) . . O1CI Tb6 C1F 88.7(9) 6_644 3_665 O1FL Tb6 C1F 17(2) 3_665 3_665 O103 Tb6 C1F 150(2) 2_645 3_665 O205 Tb6 C1F 86.8(9) 4 3_665 O5H Tb6 C1F 132(2) . 3_665 O7H Tb6 C1F 61.1(17) . 3_665 O8H Tb6 C1F 126.5(16) . 3_665 O6H Tb6 C1F 60.2(14) . 3_665 O1CI Tb6 Tb3 105.8(16) 6_644 . O1FL Tb6 Tb3 67(2) 3_665 . O103 Tb6 Tb3 160(2) 2_645 . O205 Tb6 Tb3 106.5(15) 4 . O5H Tb6 Tb3 92(2) . . O7H Tb6 Tb3 38(2) . . O8H Tb6 Tb3 86(2) . . O6H Tb6 Tb3 34.8(9) . . C1F Tb6 Tb3 50.7(10) 3_665 . O1CI Tb6 Tb2 68(2) 6_644 . O1FL Tb6 Tb2 106.2(16) 3_665 . O103 Tb6 Tb2 106.7(15) 2_645 . O205 Tb6 Tb2 159(2) 4 . O5H Tb6 Tb2 38(2) . . O7H Tb6 Tb2 91(2) . . O8H Tb6 Tb2 85(2) . . O6H Tb6 Tb2 34.8(9) . . C1F Tb6 Tb2 94.9(9) 3_665 . Tb3 Tb6 Tb2 60.2(4) . . O1CI Tb6 Tb4 105.4(16) 6_644 . O1FL Tb6 Tb4 157(2) 3_665 . O103 Tb6 Tb4 70(2) 2_645 . O205 Tb6 Tb4 107.1(15) 4 . O5H Tb6 Tb4 32.5(14) . . O7H Tb6 Tb4 88.2(17) . . O8H Tb6 Tb4 32.9(12) . . O6H Tb6 Tb4 88.5(15) . . C1F Tb6 Tb4 140.5(11) 3_665 . Tb3 Tb6 Tb4 89.8(5) . . Tb2 Tb6 Tb4 59.3(4) . . Tb2 O1H Tb1 113(3) . . Tb2 O1H Tb4 107(3) . . Tb1 O1H Tb4 106(3) . . Tb1 O2H Tb3 114(2) . . Tb1 O2H Tb2 112(2) . . Tb3 O2H Tb2 114(2) . . Tb1 O3H Tb3 114(3) . . Tb1 O3H Tb5 108(3) . . Tb3 O3H Tb5 108(3) . . Tb4 O4H Tb5 115(3) . . Tb4 O4H Tb1 107(3) . . Tb5 O4H Tb1 108(3) . . Tb6 O5H Tb4 115(3) . . Tb6 O5H Tb2 108(3) . . Tb4 O5H Tb2 107(3) . . Tb3 O6H Tb2 114(3) . . Tb3 O6H Tb6 107(3) . . Tb2 O6H Tb6 107(3) . . Tb6 O7H Tb5 115(3) . . Tb6 O7H Tb3 107(3) . . Tb5 O7H Tb3 108(3) . . Tb4 O8H Tb5 114(2) . . Tb4 O8H Tb6 114(2) . . Tb5 O8H Tb6 114(2) . . C101 O101 Tb1 132(5) . . C101 O102 Tb2 132(5) . . C108 O103 Tb6 131(5) . 8_554 C108 O104 Tb4 132(5) . 8_554 C115 O105 Tb4 129(5) . 6_544 C115 O106 Tb5 132(5) . 6_544 O101 C101 O102 136(6) . . O101 C101 C102 107(4) . . O102 C101 C102 116(4) . . C103 C102 C107 120.0 . . C103 C102 C101 119(3) . . C107 C102 C101 121(3) . . C104 C103 C102 120.0 . . C104 C103 H103 120.0 . . C102 C103 H103 120.0 . . C103 C104 C105 120.0 . . C103 C104 H104 120.0 . . C105 C104 H104 120.0 . . C104 C105 C106 120.0 . . C104 C105 C122 118(3) . . C106 C105 C122 122(3) . . C107 C106 C105 120.0 . . C107 C106 H106 120.0 . . C105 C106 H106 120.0 . . C106 C107 C102 120.0 . . C106 C107 H107 120.0 . . C102 C107 H107 120.0 . . O104 C108 O103 138(6) . . O104 C108 C109 112(4) . . O103 C108 C109 110(4) . . C110 C109 C114 120.0 . . C110 C109 C108 119(3) . . C114 C109 C108 121(3) . . C109 C110 C111 120.00(5) . . C109 C110 H110 120.0 . . C111 C110 H110 120.0 . . C112 C111 C110 120.00(6) . . C112 C111 H111 120.0 . . C110 C111 H111 120.0 . . C111 C112 C113 120.0 . . C111 C112 C123 118(3) . . C113 C112 C123 122(3) . . C112 C113 C114 120.0 . . C112 C113 H113 120.0 . . C114 C113 H113 120.0 . . C113 C114 C109 120.00(5) . . C113 C114 H114 120.0 . . C109 C114 H114 120.0 . . O106 C115 O105 139(6) . . O106 C115 C116 104(4) . . O105 C115 C116 117(4) . . C117 C116 C121 120.0 . . C117 C116 C115 120(3) . . C121 C116 C115 120(3) . . C116 C117 C118 120.00(7) . . C116 C117 H117 120.0 . . C118 C117 H117 120.0 . . C117 C118 C119 120.00(5) . . C117 C118 H118 120.0 . . C119 C118 H118 120.0 . . C120 C119 C118 120.0 . . C120 C119 C124 118(3) . . C118 C119 C124 122(3) . . C119 C120 C121 120.00(7) . . C119 C120 H120 120.0 . . C121 C120 H120 120.0 . . C120 C121 C116 120.00(7) . . C120 C121 H121 120.0 . . C116 C121 H121 120.0 . . N101 C122 N103 120.0 . . N101 C122 C105 118(2) . . N103 C122 C105 122(2) . . C123 N101 C122 120.0 . . N101 C123 N102 120.0 . . N101 C123 C112 121(3) . . N102 C123 C112 119(3) . . C123 N102 C124 120.0 . . N102 C124 N103 120.0 . . N102 C124 C119 118(3) . . N103 C124 C119 122(3) . . C124 N103 C122 120.0 . . C201 O201 Tb1 133(5) . . C201 O202 Tb3 137(5) . . C208 O203 Tb3 133(5) . 3_665 C208 O204 Tb2 132(5) . 3_665 C215 O205 Tb6 133(5) . 6_544 C215 O206 Tb5 132(5) . 6_544 O202 C201 O201 130(6) . . O202 C201 C202 115(4) . . O201 C201 C202 115(4) . . C203 C202 C207 120.0 . . C203 C202 C201 120(3) . . C207 C202 C201 120(3) . . C204 C203 C202 120.0 . . C204 C203 H203 120.0 . . C202 C203 H203 120.0 . . C205 C204 C203 120.0 . . C205 C204 H204 120.0 . . C203 C204 H204 120.0 . . C206 C205 C204 120.0 . . C206 C205 C222 120(3) . . C204 C205 C222 120(3) . . C205 C206 C207 120.0 . . C205 C206 H206 120.0 . . C207 C206 H206 120.0 . . C206 C207 C202 120.0 . . C206 C207 H207 120.0 . . C202 C207 H207 120.0 . . O204 C208 O203 132(6) . . O204 C208 C209 117(4) . . O203 C208 C209 111(4) . . C210 C209 C214 120.0 . . C210 C209 C208 121(3) . . C214 C209 C208 119(3) . . C209 C210 C211 120.0 . . C209 C210 H210 120.0 . . C211 C210 H210 120.0 . . C212 C211 C210 120.0 . . C212 C211 H211 120.0 . . C210 C211 H211 120.0 . . C213 C212 C211 120.0 . . C213 C212 C223 121(3) . . C211 C212 C223 119(3) . . C212 C213 C214 120.00(5) . . C212 C213 H213 120.0 . . C214 C213 H213 120.0 . . C213 C214 C209 120.0 . . C213 C214 H214 120.0 . . C209 C214 H214 120.0 . . O205 C215 O206 134(6) . . O205 C215 C216 115(4) . . O206 C215 C216 111(4) . . C217 C216 C221 120.0 . . C217 C216 C215 119(3) . . C221 C216 C215 121(3) . . C218 C217 C216 120.0 . . C218 C217 H217 120.0 . . C216 C217 H217 120.0 . . C219 C218 C217 120.0 . . C219 C218 H218 120.0 . . C217 C218 H218 120.0 . . C218 C219 C220 120.0 . . C218 C219 C224 120(3) . . C220 C219 C224 120(3) . . C221 C220 C219 120.0 . . C221 C220 H220 120.0 . . C219 C220 H220 120.0 . . C220 C221 C216 120.0 . . C220 C221 H221 120.0 . . C216 C221 H221 120.0 . . N201 C222 N203 120.0 . . N201 C222 C205 121(2) . . N203 C222 C205 119(2) . . C222 N201 C223 120.0 . . N202 C223 N201 120.0 . . N202 C223 C212 117(2) . . N201 C223 C212 123(2) . . C224 N202 C223 120.0 . . N202 C224 N203 120.0 . . N202 C224 C219 118(2) . . N203 C224 C219 122(2) . . C224 N203 C222 120.0 . . C1G O1AG Tb3 135(6) . . C1A O1AG Tb3 137(6) . . C1G O2AG Tb5 129(5) . . C1A O2AG Tb5 130(5) . . C1B O1BH Tb1 133(6) . 7 C1H O1BH Tb1 132(6) . 7 C1H O2BH Tb4 134(6) . 7 C1B O2BH Tb4 134(6) . 7 C1C O1CI Tb6 134(6) . 4_565 C1I O1CI Tb6 133(6) . 4_565 C1I O2CI Tb2 133(6) . 4_565 C1C O2CI Tb2 134(6) . 4_565 C1D O1DJ Tb1 132(6) . 4 C1J O1DJ Tb1 133(6) . 4 C1D O2DJ Tb5 133(6) . 4 C1J O2DJ Tb5 134(6) . 4 C1E O1EK Tb4 133(6) . 5_455 C1K O1EK Tb4 134(6) . 5_455 C1E O2EK Tb2 133(6) . 5_455 C1K O2EK Tb2 135(6) . 5_455 C1F O1FL Tb6 133(6) . 3_665 C1L O1FL Tb6 134(6) . 3_665 C1F O2FL Tb3 132(6) . 3_665 C1L O2FL Tb3 133(6) . 3_665 O1AG C1A O2AG 136(6) . . O1AG C1A C2A 115(5) . . O2AG C1A C2A 109(4) . . C3A C2A C7A 120.0 . . C3A C2A C1A 119(3) . . C7A C2A C1A 121(3) . . C4A C3A C2A 120.00(6) . . C4A C3A H3A 120.0 . . C2A C3A H3A 120.0 . . C3A C4A C5A 120.00(16) . . C3A C4A H4A 120.0 . . C5A C4A H4A 120.0 . . C6A C5A C4A 120.00(6) . . C6A C5A C8A 120(3) . . C4A C5A C8A 119(3) . . C5A C6A C7A 120.00(13) . . C5A C6A H6A 120.0 . . C7A C6A H6A 120.0 . . C6A C7A C2A 120.00(18) . . C6A C7A H7A 120.0 . . C2A C7A H7A 120.0 . . C9A C8A C13A 120.0 . . C9A C8A C5A 119(3) . . C13A C8A C5A 121(3) . . C10A C9A C8A 120.00(14) . . C10A C9A H9A 120.0 . . C8A C9A H9A 120.0 . . C9A C10A C11A 120.0 . . C9A C10A H10A 120.0 . . C11A C10A H10A 120.0 . . C12A C11A C10A 120.0 . . C12A C11A C14A 120(3) . . C10A C11A C14A 120(3) . . C11A C12A C13A 120.00(13) . . C11A C12A H12A 120.0 . . C13A C12A H12A 120.0 . . C12A C13A C8A 120.0 . . C12A C13A H13A 120.0 . . C8A C13A H13A 120.0 . . C15A C14A C19A 120.0 . . C15A C14A C11A 120(3) . . C19A C14A C11A 120(3) . . C16A C15A C14A 120.0 . . C16A C15A H15A 120.0 . . C14A C15A H15A 120.0 . . C17A C16A C15A 120.0 . . C17A C16A H16A 120.0 . . C15A C16A H16A 120.0 . . C16A C17A C18A 120.0 . . C16A C17A C20A 121(3) . . C18A C17A C20A 119(3) . . C19A C18A C17A 120.0 . . C19A C18A H18A 120.0 . . C17A C18A H18A 120.0 . . C18A C19A C14A 120.0 . . C18A C19A H19A 120.0 . . C14A C19A H19A 120.0 . . O2BH C1B O1BH 137(6) . . O2BH C1B C2B 111(5) . . O1BH C1B C2B 112(5) . . C3B C2B C7B 120.0 . . C3B C2B C1B 120(3) . . C7B C2B C1B 120(3) . . C2B C3B C4B 120.0 . . C2B C3B H3B 120.0 . . C4B C3B H3B 120.0 . . C3B C4B C5B 120.00(8) . . C3B C4B H4B 120.0 . . C5B C4B H4B 120.0 . . C6B C5B C4B 120.00(7) . . C6B C5B C8B 120(3) . . C4B C5B C8B 120(3) . . C7B C6B C5B 120.00(7) . . C7B C6B H6B 120.0 . . C5B C6B H6B 120.0 . . C6B C7B C2B 120.00(6) . . C6B C7B H7B 120.0 . . C2B C7B H7B 120.0 . . C9B C8B C13B 120.0 . . C9B C8B C5B 120(3) . . C13B C8B C5B 120(3) . . C10B C9B C8B 120.00(7) . . C10B C9B H9B 120.0 . . C8B C9B H9B 120.0 . . C9B C10B C11B 120.00(14) . . C9B C10B H10B 120.0 . . C11B C10B H10B 120.0 . . C12B C11B C10B 120.00(8) . . C12B C11B C14B 120(3) . . C10B C11B C14B 120(3) . . C13B C12B C11B 120.00(11) . . C13B C12B H12B 120.0 . . C11B C12B H12B 120.0 . . C12B C13B C8B 120.00(15) . . C12B C13B H13B 120.0 . . C8B C13B H13B 120.0 . . C15B C14B C19B 120.0 . . C15B C14B C11B 121(3) . . C19B C14B C11B 119(3) . . C14B C15B C16B 120.0 . . C14B C15B H15B 120.0 . . C16B C15B H15B 120.0 . . C15B C16B C17B 120.0 . . C15B C16B H16B 120.0 . . C17B C16B H16B 120.0 . . C16B C17B C18B 120.0 . . C16B C17B C20B 120(2) . . C18B C17B C20B 120(2) . . C19B C18B C17B 120.00(6) . . C19B C18B H18B 120.0 . . C17B C18B H18B 120.0 . . C18B C19B C14B 120.00(7) . . C18B C19B H19B 120.0 . . C14B C19B H19B 120.0 . . O1CI C1C O2CI 136(6) . . O1CI C1C C2C 114(5) . . O2CI C1C C2C 110(5) . . C3C C2C C7C 120.00(5) . . C3C C2C C1C 119(3) . . C7C C2C C1C 121(3) . . C2C C3C C4C 120.00(8) . . C2C C3C H3C 120.0 . . C4C C3C H3C 120.0 . . C5C C4C C3C 120.00(11) . . C5C C4C H4C 120.0 . . C3C C4C H4C 120.0 . . C4C C5C C6C 120.0 . . C4C C5C C8C 119(3) . . C6C C5C C8C 121(3) . . C7C C6C C5C 120.00(7) . . C7C C6C H6C 120.0 . . C5C C6C H6C 120.0 . . C6C C7C C2C 120.00(9) . . C6C C7C H7C 120.0 . . C2C C7C H7C 120.0 . . C9C C8C C13C 120.00(11) . . C9C C8C C5C 119(3) . . C13C C8C C5C 121(3) . . C10C C9C C8C 120.00(18) . . C10C C9C H9C 120.0 . . C8C C9C H9C 120.0 . . C9C C10C C11C 120.00(12) . . C9C C10C H10C 120.0 . . C11C C10C H10C 120.0 . . C10C C11C C12C 120.00(11) . . C10C C11C C14C 119(3) . . C12C C11C C14C 121(3) . . C13C C12C C11C 120.00(11) . . C13C C12C H12C 120.0 . . C11C C12C H12C 120.0 . . C12C C13C C8C 120.00(9) . . C12C C13C H13C 120.0 . . C8C C13C H13C 120.0 . . C15C C14C C19C 120.00(11) . . C15C C14C C11C 119(3) . . C19C C14C C11C 121(3) . . C16C C15C C14C 120.00(18) . . C16C C15C H15C 120.0 . . C14C C15C H15C 120.0 . . C15C C16C C17C 120.00(14) . . C15C C16C H16C 120.0 . . C17C C16C H16C 120.0 . . C16C C17C C18C 120.0 . . C16C C17C C20C 119(3) . . C18C C17C C20C 121(3) . . C17C C18C C19C 120.00(9) . . C17C C18C H18C 120.0 . . C19C C18C H18C 120.0 . . C18C C19C C14C 120.00(8) . . C18C C19C H19C 120.0 . . C14C C19C H19C 120.0 . . O2DJ C1D O1DJ 140(6) . . O2DJ C1D C2D 110(5) . . O1DJ C1D C2D 110(5) . . C3D C2D C7D 120.00(8) . . C3D C2D C1D 120(3) . . C7D C2D C1D 120(3) . . C2D C3D C4D 120.00(7) . . C2D C3D H3D 120.0 . . C4D C3D H3D 120.0 . . C3D C4D C5D 120.00(10) . . C3D C4D H4D 120.0 . . C5D C4D H4D 120.0 . . C4D C5D C6D 120.00(10) . . C4D C5D C8D 120(3) . . C6D C5D C8D 120(3) . . C7D C6D C5D 120.00(9) . . C7D C6D H6D 120.0 . . C5D C6D H6D 120.0 . . C6D C7D C2D 120.00(7) . . C6D C7D H7D 120.0 . . C2D C7D H7D 120.0 . . C9D C8D C13D 120.00(10) . . C9D C8D C5D 119(3) . . C13D C8D C5D 121(3) . . C8D C9D C10D 120.0 . . C8D C9D H9D 120.0 . . C10D C9D H9D 120.0 . . C11D C10D C9D 120.0 . . C11D C10D H10D 120.0 . . C9D C10D H10D 120.0 . . C10D C11D C12D 120.00(8) . . C10D C11D C14D 120(3) . . C12D C11D C14D 120(3) . . C13D C12D C11D 120.0 . . C13D C12D H12D 120.0 . . C11D C12D H12D 120.0 . . C12D C13D C8D 120.00(5) . . C12D C13D H13D 120.0 . . C8D C13D H13D 120.0 . . C15D C14D C19D 120.00(5) . . C15D C14D C11D 120(3) . . C19D C14D C11D 120(3) . . C14D C15D C16D 120.0(2) . . C14D C15D H15D 120.0 . . C16D C15D H15D 120.0 . . C17D C16D C15D 120.00(10) . . C17D C16D H16D 120.0 . . C15D C16D H16D 120.0 . . C18D C17D C16D 120.00(9) . . C18D C17D C20D 121(3) . . C16D C17D C20D 119(3) . . C17D C18D C19D 120.00(16) . . C17D C18D H18D 120.0 . . C19D C18D H18D 120.0 . . C18D C19D C14D 120.00(16) . . C18D C19D H19D 120.0 . . C14D C19D H19D 120.0 . . O2EK C1E O1EK 139(6) . . O2EK C1E C2E 111(5) . . O1EK C1E C2E 110(5) . . C3E C2E C7E 120.0 . . C3E C2E C1E 120(3) . . C7E C2E C1E 120(3) . . C4E C3E C2E 120.00(16) . . C4E C3E H3E 120.0 . . C2E C3E H3E 120.0 . . C3E C4E C5E 120.00(10) . . C3E C4E H4E 120.0 . . C5E C4E H4E 120.0 . . C6E C5E C4E 120.0 . . C6E C5E C8E 120(3) . . C4E C5E C8E 120(3) . . C5E C6E C7E 120.00(15) . . C5E C6E H6E 120.0 . . C7E C6E H6E 120.0 . . C6E C7E C2E 120.00(6) . . C6E C7E H7E 120.0 . . C2E C7E H7E 120.0 . . C9E C8E C13E 120.0 . . C9E C8E C5E 120(3) . . C13E C8E C5E 120(3) . . C8E C9E C10E 120.0 . . C8E C9E H9E 120.0 . . C10E C9E H9E 120.0 . . C11E C10E C9E 120.00(6) . . C11E C10E H10E 120.0 . . C9E C10E H10E 120.0 . . C12E C11E C10E 120.0 . . C12E C11E C14E 120(3) . . C10E C11E C14E 120(3) . . C11E C12E C13E 120.00(6) . . C11E C12E H12E 120.0 . . C13E C12E H12E 120.0 . . C12E C13E C8E 120.00(8) . . C12E C13E H13E 120.0 . . C8E C13E H13E 120.0 . . C15E C14E C19E 120.0 . . C15E C14E C11E 120(3) . . C19E C14E C11E 120(3) . . C14E C15E C16E 120.0 . . C14E C15E H15E 120.0 . . C16E C15E H15E 120.0 . . C15E C16E C17E 120.00(11) . . C15E C16E H16E 120.0 . . C17E C16E H16E 120.0 . . C18E C17E C16E 120.0 . . C18E C17E C20E 120(3) . . C16E C17E C20E 120(3) . . C19E C18E C17E 120.00(5) . . C19E C18E H18E 120.0 . . C17E C18E H18E 120.0 . . C18E C19E C14E 120.00(11) . . C18E C19E H19E 120.0 . . C14E C19E H19E 120.0 . . O1FL C1F O2FL 140(6) . . O1FL C1F C2F 112(5) . . O2FL C1F C2F 109(5) . . O1FL C1F Tb6 30(4) . 3_665 O2FL C1F Tb6 110(4) . 3_665 C2F C1F Tb6 142(3) . 3_665 C3F C2F C7F 120.0 . . C3F C2F C1F 120(3) . . C7F C2F C1F 120(3) . . C2F C3F C4F 120.0 . . C2F C3F H3F 120.0 . . C4F C3F H3F 120.0 . . C5F C4F C3F 120.0 . . C5F C4F H4F 120.0 . . C3F C4F H4F 120.0 . . C4F C5F C6F 120.0 . . C4F C5F C8F 120(3) . . C6F C5F C8F 120(3) . . C5F C6F C7F 120.00(8) . . C5F C6F H6F 120.0 . . C7F C6F H6F 120.0 . . C2F C7F C6F 120.00(5) . . C2F C7F H7F 120.0 . . C6F C7F H7F 120.0 . . C9F C8F C13F 120.00(5) . . C9F C8F C5F 120(3) . . C13F C8F C5F 120(3) . . C8F C9F C10F 120.00(6) . . C8F C9F H9F 120.0 . . C10F C9F H9F 120.0 . . C9F C10F C11F 120.00(13) . . C9F C10F H10F 120.0 . . C11F C10F H10F 120.0 . . C12F C11F C10F 120.0 . . C12F C11F C14F 120(3) . . C10F C11F C14F 120(3) . . C11F C12F C13F 120.0 . . C11F C12F H12F 120.0 . . C13F C12F H12F 120.0 . . C12F C13F C8F 120.00(14) . . C12F C13F H13F 120.0 . . C8F C13F H13F 120.0 . . C15F C14F C19F 120.00(6) . . C15F C14F C11F 119(3) . . C19F C14F C11F 121(3) . . C16F C15F C14F 120.00(7) . . C16F C15F H15F 120.0 . . C14F C15F H15F 120.0 . . C17F C16F C15F 120.00(5) . . C17F C16F H16F 120.0 . . C15F C16F H16F 120.0 . . C16F C17F C18F 120.0 . . C16F C17F C20F 118(3) . . C18F C17F C20F 122(3) . . C19F C18F C17F 120.0 . . C19F C18F H18F 120.0 . . C17F C18F H18F 120.0 . . C18F C19F C14F 120.0 . . C18F C19F H19F 120.0 . . C14F C19F H19F 120.0 . . O1AG C1G O2AG 141(6) . . O1AG C1G C2G 109(5) . . O2AG C1G C2G 110(4) . . O1AG C1G Tb5 108(4) . . O2AG C1G Tb5 33(3) . . C2G C1G Tb5 142(3) . . C3G C2G C7G 120.0 . . C3G C2G C1G 121(3) . . C7G C2G C1G 119(3) . . C4G C3G C2G 120.00(9) . . C4G C3G H3G 120.0 . . C2G C3G H3G 120.0 . . C3G C4G C5G 120.00(6) . . C3G C4G H4G 120.0 . . C5G C4G H4G 120.0 . . C6G C5G C4G 120.0 . . C6G C5G C8G 120(3) . . C4G C5G C8G 120(3) . . C7G C6G C5G 120.00(13) . . C7G C6G H6G 120.0 . . C5G C6G H6G 120.0 . . C6G C7G C2G 120.00(11) . . C6G C7G H7G 120.0 . . C2G C7G H7G 120.0 . . C9G C8G C13G 120.0 . . C9G C8G C5G 120(3) . . C13G C8G C5G 120(3) . . C10G C9G C8G 120.00(7) . . C10G C9G H9G 120.0 . . C8G C9G H9G 120.0 . . C9G C10G C11G 120.00(7) . . C9G C10G H10G 120.0 . . C11G C10G H10G 120.0 . . C12G C11G C10G 120.0 . . C12G C11G C14G 120(3) . . C10G C11G C14G 120(3) . . C13G C12G C11G 120.00(7) . . C13G C12G H12G 120.0 . . C11G C12G H12G 120.0 . . C12G C13G C8G 120.00(8) . . C12G C13G H13G 120.0 . . C8G C13G H13G 120.0 . . C15G C14G C19G 120.0 . . C15G C14G C11G 122(3) . . C19G C14G C11G 118(3) . . C16G C15G C14G 120.00(16) . . C16G C15G H15G 120.0 . . C14G C15G H15G 120.0 . . C15G C16G C17G 120.0 . . C15G C16G H16G 120.0 . . C17G C16G H16G 120.0 . . C18G C17G C16G 120.0 . . C18G C17G C20G 121(3) . . C16G C17G C20G 119(3) . . C17G C18G C19G 120.00(9) . . C17G C18G H18G 120.0 . . C19G C18G H18G 120.0 . . C18G C19G C14G 120.00(6) . . C18G C19G H19G 120.0 . . C14G C19G H19G 120.0 . . O2BH C1H O1BH 139(6) . . O2BH C1H C2H 114(5) . . O1BH C1H C2H 107(4) . . O2BH C1H Tb4 30(4) . 7 O1BH C1H Tb4 109(4) . 7 C2H C1H Tb4 144(3) . 7 C3H C2H C7H 120.0 . . C3H C2H C1H 122(3) . . C7H C2H C1H 118(3) . . C4H C3H C2H 120.00(10) . . C4H C3H H3H 120.0 . . C2H C3H H3H 120.0 . . C3H C4H C5H 120.00(7) . . C3H C4H H4H 120.0 . . C5H C4H H4H 120.0 . . C6H C5H C4H 120.0 . . C6H C5H C8H 119(3) . . C4H C5H C8H 121(3) . . C7H C6H C5H 120.00(13) . . C7H C6H H6H 120.0 . . C5H C6H H6H 120.0 . . C6H C7H C2H 120.00(7) . . C6H C7H H7H 120.0 . . C2H C7H H7H 120.0 . . C9H C8H C13H 120.0 . . C9H C8H C5H 119(3) . . C13H C8H C5H 121(3) . . C8H C9H C10H 120.00(5) . . C8H C9H H9H 120.0 . . C10H C9H H9H 120.0 . . C9H C10H C11H 120.00(11) . . C9H C10H H10H 120.0 . . C11H C10H H10H 120.0 . . C12H C11H C10H 120.0 . . C12H C11H C14H 121(3) . . C10H C11H C14H 119(3) . . C11H C12H C13H 120.00(7) . . C11H C12H H12H 120.0 . . C13H C12H H12H 120.0 . . C12H C13H C8H 120.00(10) . . C12H C13H H13H 120.0 . . C8H C13H H13H 120.0 . . C15H C14H C19H 120.0 . . C15H C14H C11H 119(3) . . C19H C14H C11H 121(3) . . C16H C15H C14H 120.00(9) . . C16H C15H H15H 120.0 . . C14H C15H H15H 120.0 . . C15H C16H C17H 120.0 . . C15H C16H H16H 120.0 . . C17H C16H H16H 120.0 . . C16H C17H C18H 120.0 . . C16H C17H C20H 120(2) . . C18H C17H C20H 120(2) . . C17H C18H C19H 120.00(10) . . C17H C18H H18H 120.0 . . C19H C18H H18H 120.0 . . C18H C19H C14H 120.00(5) . . C18H C19H H19H 120.0 . . C14H C19H H19H 120.0 . . O2CI C1I O1CI 138(6) . . O2CI C1I C2I 112(5) . . O1CI C1I C2I 109(5) . . C3I C2I C7I 120.00(6) . . C3I C2I C1I 121(3) . . C7I C2I C1I 119(3) . . C4I C3I C2I 120.00(10) . . C4I C3I H3I 120.0 . . C2I C3I H3I 120.0 . . C5I C4I C3I 120.00(8) . . C5I C4I H4I 120.0 . . C3I C4I H4I 120.0 . . C4I C5I C6I 120.00(6) . . C4I C5I C8I 120(3) . . C6I C5I C8I 120(3) . . C7I C6I C5I 120.00(11) . . C7I C6I H6I 120.0 . . C5I C6I H6I 120.0 . . C6I C7I C2I 120.00(8) . . C6I C7I H7I 120.0 . . C2I C7I H7I 120.0 . . C9I C8I C13I 120.00(12) . . C9I C8I C5I 120(3) . . C13I C8I C5I 120(3) . . C10I C9I C8I 120.00(17) . . C10I C9I H9I 120.0 . . C8I C9I H9I 120.0 . . C9I C10I C11I 120.00(18) . . C9I C10I H10I 120.0 . . C11I C10I H10I 120.0 . . C10I C11I C12I 120.00(12) . . C10I C11I C14I 120(3) . . C12I C11I C14I 120(3) . . C11I C12I C13I 120.00(13) . . C11I C12I H12I 120.0 . . C13I C12I H12I 120.0 . . C12I C13I C8I 120.00(11) . . C12I C13I H13I 120.0 . . C8I C13I H13I 120.0 . . C15I C14I C19I 120.00(9) . . C15I C14I C11I 119(3) . . C19I C14I C11I 121(3) . . C16I C15I C14I 120.00(7) . . C16I C15I H15I 120.0 . . C14I C15I H15I 120.0 . . C15I C16I C17I 120.00(6) . . C15I C16I H16I 120.0 . . C17I C16I H16I 120.0 . . C18I C17I C16I 120.00(10) . . C18I C17I C20I 120(3) . . C16I C17I C20I 120(3) . . C17I C18I C19I 120.00(6) . . C17I C18I H18I 120.0 . . C19I C18I H18I 120.0 . . C18I C19I C14I 120.00(8) . . C18I C19I H19I 120.0 . . C14I C19I H19I 120.0 . . O2DJ C1J O1DJ 137(6) . . O2DJ C1J C2J 112(5) . . O1DJ C1J C2J 110(5) . . C3J C2J C7J 120.0 . . C3J C2J C1J 121(3) . . C7J C2J C1J 119(3) . . C2J C3J C4J 120.00(15) . . C2J C3J H3J 120.0 . . C4J C3J H3J 120.0 . . C3J C4J C5J 120.00(12) . . C3J C4J H4J 120.0 . . C5J C4J H4J 120.0 . . C6J C5J C4J 120.00(8) . . C6J C5J C8J 119(3) . . C4J C5J C8J 121(3) . . C5J C6J C7J 120.00(13) . . C5J C6J H6J 120.0 . . C7J C6J H6J 120.0 . . C6J C7J C2J 120.00(9) . . C6J C7J H7J 120.0 . . C2J C7J H7J 120.0 . . C9J C8J C13J 120.00(14) . . C9J C8J C5J 120(3) . . C13J C8J C5J 120(3) . . C10J C9J C8J 120.00(16) . . C10J C9J H9J 120.0 . . C8J C9J H9J 120.0 . . C11J C10J C9J 120.00(17) . . C11J C10J H10J 120.0 . . C9J C10J H10J 120.0 . . C10J C11J C12J 120.00(12) . . C10J C11J C14J 120(3) . . C12J C11J C14J 120(3) . . C13J C12J C11J 120.00(9) . . C13J C12J H12J 120.0 . . C11J C12J H12J 120.0 . . C12J C13J C8J 120.00(11) . . C12J C13J H13J 120.0 . . C8J C13J H13J 120.0 . . C15J C14J C19J 120.00(11) . . C15J C14J C11J 119(3) . . C19J C14J C11J 121(3) . . C14J C15J C16J 120.00(6) . . C14J C15J H15J 120.0 . . C16J C15J H15J 120.0 . . C15J C16J C17J 120.00(7) . . C15J C16J H16J 120.0 . . C17J C16J H16J 120.0 . . C18J C17J C16J 120.00(6) . . C18J C17J C20J 120(3) . . C16J C17J C20J 120(3) . . C17J C18J C19J 120.0 . . C17J C18J H18J 120.0 . . C19J C18J H18J 120.0 . . C18J C19J C14J 120.0 . . C18J C19J H19J 120.0 . . C14J C19J H19J 120.0 . . O2EK C1K O1EK 134(6) . . O2EK C1K C2K 115(5) . . O1EK C1K C2K 111(5) . . C3K C2K C7K 120.0 . . C3K C2K C1K 121(3) . . C7K C2K C1K 119(3) . . C4K C3K C2K 120.00(11) . . C4K C3K H3K 120.0 . . C2K C3K H3K 120.0 . . C3K C4K C5K 120.00(13) . . C3K C4K H4K 120.0 . . C5K C4K H4K 120.0 . . C4K C5K C6K 120.00(6) . . C4K C5K C8K 121(3) . . C6K C5K C8K 119(3) . . C7K C6K C5K 120.00(8) . . C7K C6K H6K 120.0 . . C5K C6K H6K 120.0 . . C6K C7K C2K 120.00(14) . . C6K C7K H7K 120.0 . . C2K C7K H7K 120.0 . . C9K C8K C13K 120.0 . . C9K C8K C5K 119(3) . . C13K C8K C5K 121(3) . . C8K C9K C10K 120.00(18) . . C8K C9K H9K 120.0 . . C10K C9K H9K 120.0 . . C11K C10K C9K 120.00(8) . . C11K C10K H10K 120.0 . . C9K C10K H10K 120.0 . . C12K C11K C10K 120.00(7) . . C12K C11K C14K 121(3) . . C10K C11K C14K 119(3) . . C11K C12K C13K 120.00(17) . . C11K C12K H12K 120.0 . . C13K C12K H12K 120.0 . . C12K C13K C8K 120.00(8) . . C12K C13K H13K 120.0 . . C8K C13K H13K 120.0 . . C15K C14K C19K 120.0 . . C15K C14K C11K 119(3) . . C19K C14K C11K 121(3) . . C16K C15K C14K 120.00(7) . . C16K C15K H15K 120.0 . . C14K C15K H15K 120.0 . . C15K C16K C17K 120.00(14) . . C15K C16K H16K 120.0 . . C17K C16K H16K 120.0 . . C18K C17K C16K 120.0 . . C18K C17K C20K 120(3) . . C16K C17K C20K 120(3) . . C19K C18K C17K 120.00(7) . . C19K C18K H18K 120.0 . . C17K C18K H18K 120.0 . . C18K C19K C14K 120.00(12) . . C18K C19K H19K 120.0 . . C14K C19K H19K 120.0 . . O1FL C1L O2FL 138(6) . . O1FL C1L C2L 112(5) . . O2FL C1L C2L 111(5) . . C3L C2L C7L 120.0 . . C3L C2L C1L 120(3) . . C7L C2L C1L 120(3) . . C4L C3L C2L 120.00(12) . . C4L C3L H3L 120.0 . . C2L C3L H3L 120.0 . . C3L C4L C5L 120.00(15) . . C3L C4L H4L 120.0 . . C5L C4L H4L 120.0 . . C4L C5L C6L 120.0 . . C4L C5L C8L 120(3) . . C6L C5L C8L 120(3) . . C5L C6L C7L 120.00(7) . . C5L C6L H6L 120.0 . . C7L C6L H6L 120.0 . . C6L C7L C2L 120.00(15) . . C6L C7L H7L 120.0 . . C2L C7L H7L 120.0 . . C9L C8L C13L 120.0 . . C9L C8L C5L 120(3) . . C13L C8L C5L 120(3) . . C8L C9L C10L 120.00(11) . . C8L C9L H9L 120.0 . . C10L C9L H9L 120.0 . . C11L C10L C9L 120.0 . . C11L C10L H10L 120.0 . . C9L C10L H10L 120.0 . . C10L C11L C12L 120.0 . . C10L C11L C14L 121(3) . . C12L C11L C14L 119(3) . . C13L C12L C11L 120.00(11) . . C13L C12L H12L 120.0 . . C11L C12L H12L 120.0 . . C12L C13L C8L 120.00(11) . . C12L C13L H13L 120.0 . . C8L C13L H13L 120.0 . . C15L C14L C19L 120.0 . . C15L C14L C11L 120(3) . . C19L C14L C11L 120(3) . . C16L C15L C14L 120.00(7) . . C16L C15L H15L 120.0 . . C14L C15L H15L 120.0 . . C17L C16L C15L 120.00(14) . . C17L C16L H16L 120.0 . . C15L C16L H16L 120.0 . . C16L C17L C18L 120.0 . . C16L C17L C20L 120(3) . . C18L C17L C20L 120(3) . . C19L C18L C17L 120.00(10) . . C19L C18L H18L 120.0 . . C17L C18L H18L 120.0 . . C18L C19L C14L 120.00(17) . . C18L C19L H19L 120.0 . . C14L C19L H19L 120.0 . . C20J C20A C20L 120.0 . . C20J C20A C17A 120(2) . . C20L C20A C17A 120(3) . . C20J C20A H20A 120.0 . . C20L C20A H20A 120.0 . . C20A C20J C20B 120.0 . . C20A C20J C17J 119(3) . . C20B C20J C17J 120(2) . . C20A C20J H20J 120.0 . . C20B C20J H20J 120.0 . . C20J C20B C20K 120.0 . . C20J C20B C17B 121(2) . . C20K C20B C17B 119(2) . . C20J C20B H20B 120.0 . . C20K C20B H20B 120.0 . . C20C C20K C20B 120.0 . . C20C C20K C17K 120(3) . . C20B C20K C17K 120(3) . . C20C C20K H20K 120.0 . . C20B C20K H20K 120.0 . . C20K C20C C20L 120.0 . . C20K C20C C17C 118(2) . . C20L C20C C17C 121(2) . . C20K C20C H20C 120.0 . . C20L C20C H20C 120.0 . . C20C C20L C20A 120.0 . . C20C C20L C17L 118(3) . . C20A C20L C17L 121(2) . . C20C C20L H20L 120.0 . . C20A C20L H20L 120.0 . . C20H C20D C20G 120.0 . . C20H C20D C17D 120(2) . . C20G C20D C17D 120(3) . . C20H C20D H20D 120.0 . . C20G C20D H20D 120.0 . . C20E C20H C20D 120.0 . . C20E C20H C17H 120.1(18) . . C20D C20H C17H 119.9(18) . . C20E C20H H20H 120.0 . . C20D C20H H20H 120.0 . . C20I C20E C20H 120.0 . . C20I C20E C17E 121(2) . . C20H C20E C17E 119(2) . . C20I C20E H20E 120.0 . . C20H C20E H20E 120.0 . . C20E C20I C20F 120.0 . . C20E C20I C17I 120(3) . . C20F C20I C17I 120(3) . . C20E C20I H20I 120.0 . . C20F C20I H20I 120.0 . . C20G C20F C20I 120.0 . . C20G C20F C17F 121(2) . . C20I C20F C17F 118(3) . . C20G C20F H20F 120.0 . . C20I C20F H20F 120.0 . . C20F C20G C20D 120.0 . . C20F C20G C17G 119(3) . . C20D C20G C17G 120(2) . . C20F C20G H20G 120.0 . . C20D C20G H20G 120.0 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Tb1 O1BH 2.08(4) 7_554 Tb1 O1DJ 2.08(4) 6_544 Tb1 O101 2.26(4) . Tb1 O201 2.27(4) . Tb1 O3H 2.30(4) . Tb1 O1H 2.30(4) . Tb1 O2H 2.31(4) . Tb1 O4H 2.47(9) . Tb1 Tb4 3.83(2) . Tb1 Tb2 3.84(2) . Tb1 Tb5 3.87(2) . Tb1 Tb3 3.88(2) . Tb2 O2CI 2.08(4) 6_644 Tb2 O2EK 2.09(4) 5_544 Tb2 O102 2.26(4) . Tb2 O204 2.27(4) 3_665 Tb2 O1H 2.29(4) . Tb2 O6H 2.30(4) . Tb2 O2H 2.31(4) . Tb2 O5H 2.46(9) . Tb2 Tb4 3.83(2) . Tb2 Tb6 3.85(2) . Tb2 Tb3 3.87(2) . Tb3 O1AG 2.08(4) . Tb3 O2FL 2.08(4) 3_665 Tb3 O203 2.26(4) 3_665 Tb3 O202 2.26(4) . Tb3 O6H 2.30(4) . Tb3 O3H 2.31(4) . Tb3 O2H 2.31(4) . Tb3 O7H 2.47(8) . Tb3 Tb6 3.85(2) . Tb3 Tb5 3.87(2) . Tb4 O1EK 2.08(4) 5_544 Tb4 O2BH 2.08(4) 7_554 Tb4 O104 2.26(4) 2_645 Tb4 O105 2.27(4) 4 Tb4 O4H 2.30(4) . Tb4 O5H 2.30(4) . Tb4 O8H 2.31(4) . Tb4 O1H 2.47(9) . Tb4 C1H 3.03(5) 7_554 Tb4 Tb6 3.88(2) . Tb5 O2DJ 2.08(4) 6_544 Tb5 O2AG 2.09(4) . Tb5 O106 2.26(4) 4 Tb5 O206 2.27(4) 4 Tb5 O7H 2.30(4) . Tb5 O4H 2.31(4) . Tb5 O8H 2.32(4) . Tb5 O3H 2.48(9) . Tb5 C1G 3.01(5) . Tb5 Tb6 3.88(2) . Tb6 O1CI 2.08(4) 6_644 Tb6 O1FL 2.08(4) 3_665 Tb6 O103 2.26(4) 2_645 Tb6 O205 2.27(4) 4 Tb6 O5H 2.30(4) . Tb6 O7H 2.30(4) . Tb6 O8H 2.32(4) . Tb6 O6H 2.48(9) . Tb6 C1F 3.03(5) 3_665 O101 C101 1.22(4) . O102 C101 1.22(4) . O103 C108 1.22(4) . O103 Tb6 2.26(4) 8_554 O104 C108 1.22(4) . O104 Tb4 2.26(4) 8_554 O105 C115 1.23(4) . O105 Tb4 2.27(4) 6_544 O106 C115 1.21(4) . O106 Tb5 2.26(4) 6_544 C101 C102 1.50(2) . C102 C103 1.3900 . C102 C107 1.3900 . C103 C104 1.3900 . C103 H103 0.9500 . C104 C105 1.3900 . C104 H104 0.9500 . C105 C106 1.3900 . C105 C122 1.48(4) . C106 C107 1.3900 . C106 H106 0.9500 . C107 H107 0.9500 . C108 C109 1.50(2) . C109 C110 1.3900 . C109 C114 1.3900 . C110 C111 1.3900 . C110 H110 0.9500 . C111 C112 1.3900 . C111 H111 0.9500 . C112 C113 1.3900 . C112 C123 1.47(4) . C113 C114 1.3900 . C113 H113 0.9500 . C114 H114 0.9500 . C115 C116 1.49(2) . C116 C117 1.3900 . C116 C121 1.3900 . C117 C118 1.3900 . C117 H117 0.9500 . C118 C119 1.3900 . C118 H118 0.9500 . C119 C120 1.3900 . C119 C124 1.47(4) . C120 C121 1.3900 . C120 H120 0.9500 . C121 H121 0.9500 . C122 N101 1.3900 . C122 N103 1.3900 . N101 C123 1.3900 . C123 N102 1.3900 . N102 C124 1.3900 . C124 N103 1.3900 . O201 C201 1.24(4) . O202 C201 1.22(4) . O203 C208 1.24(4) . O203 Tb3 2.26(4) 3_665 O204 C208 1.23(4) . O204 Tb2 2.27(4) 3_665 O205 C215 1.22(4) . O205 Tb6 2.27(4) 6_544 O206 C215 1.23(4) . O206 Tb5 2.27(4) 6_544 C201 C202 1.51(2) . C202 C203 1.3900 . C202 C207 1.3900 . C203 C204 1.3900 . C203 H203 0.9500 . C204 C205 1.3900 . C204 H204 0.9500 . C205 C206 1.3900 . C205 C222 1.51(2) . C206 C207 1.3900 . C206 H206 0.9500 . C207 H207 0.9500 . C208 C209 1.50(2) . C209 C210 1.3900 . C209 C214 1.3900 . C210 C211 1.3900 . C210 H210 0.9500 . C211 C212 1.3900 . C211 H211 0.9500 . C212 C213 1.3900 . C212 C223 1.50(2) . C213 C214 1.3900 . C213 H213 0.9500 . C214 H214 0.9500 . C215 C216 1.50(2) . C216 C217 1.3900 . C216 C221 1.3900 . C217 C218 1.3900 . C217 H217 0.9500 . C218 C219 1.3900 . C218 H218 0.9500 . C219 C220 1.3900 . C219 C224 1.50(2) . C220 C221 1.3900 . C220 H220 0.9500 . C221 H221 0.9500 . C222 N201 1.3900 . C222 N203 1.3900 . N201 C223 1.3900 . C223 N202 1.3900 . N202 C224 1.3900 . C224 N203 1.3900 . O1AG C1G 1.20(6) . O1AG C1A 1.20(6) . O2AG C1G 1.22(6) . O2AG C1A 1.25(6) . O1BH C1B 1.21(6) . O1BH C1H 1.22(6) . O1BH Tb1 2.08(4) 7 O2BH C1H 1.19(6) . O2BH C1B 1.21(6) . O2BH Tb4 2.08(4) 7 O1CI C1C 1.21(6) . O1CI C1I 1.22(6) . O1CI Tb6 2.08(4) 4_565 O2CI C1I 1.20(6) . O2CI C1C 1.22(6) . O2CI Tb2 2.08(4) 4_565 O1DJ C1D 1.21(6) . O1DJ C1J 1.23(6) . O1DJ Tb1 2.08(4) 4 O2DJ C1D 1.21(6) . O2DJ C1J 1.21(6) . O2DJ Tb5 2.08(4) 4 O1EK C1E 1.21(6) . O1EK C1K 1.23(6) . O1EK Tb4 2.08(4) 5_455 O2EK C1E 1.20(6) . O2EK C1K 1.22(6) . O2EK Tb2 2.09(4) 5_455 O1FL C1F 1.20(6) . O1FL C1L 1.21(6) . O1FL Tb6 2.08(4) 3_665 O2FL C1F 1.22(6) . O2FL C1L 1.22(6) . O2FL Tb3 2.08(4) 3_665 C1A C2A 1.51(4) . C2A C3A 1.3900 . C2A C7A 1.3900(12) . C3A C4A 1.3900 . C3A H3A 0.9500 . C4A C5A 1.3900(11) . C4A H4A 0.9500 . C5A C6A 1.3900(18) . C5A C8A 1.51(4) . C6A C7A 1.3900 . C6A H6A 0.9500 . C7A H7A 0.9500 . C8A C9A 1.3900 . C8A C13A 1.3900(13) . C9A C10A 1.3900 . C9A H9A 0.9500 . C10A C11A 1.3900(11) . C10A H10A 0.9500 . C11A C12A 1.3900 . C11A C14A 1.52(4) . C12A C13A 1.3900 . C12A H12A 0.9500 . C13A H13A 0.9500 . C14A C15A 1.3900 . C14A C19A 1.3900 . C15A C16A 1.3900 . C15A H15A 0.9500 . C16A C17A 1.3900 . C16A H16A 0.9500 . C17A C18A 1.3900 . C17A C20A 1.53(3) . C18A C19A 1.3900 . C18A H18A 0.9500 . C19A H19A 0.9500 . C1B C2B 1.50(4) . C2B C3B 1.3900(13) . C2B C7B 1.3900 . C3B C4B 1.3900 . C3B H3B 0.9500 . C4B C5B 1.3900 . C4B H4B 0.9500 . C5B C6B 1.3900 . C5B C8B 1.50(4) . C6B C7B 1.3900 . C6B H6B 0.9500 . C7B H7B 0.9500 . C8B C9B 1.3900 . C8B C13B 1.3900(12) . C9B C10B 1.3900 . C9B H9B 0.9500 . C10B C11B 1.3900 . C10B H10B 0.9500 . C11B C12B 1.3900(10) . C11B C14B 1.50(4) . C12B C13B 1.3900 . C12B H12B 0.9500 . C13B H13B 0.9500 . C14B C15B 1.3900 . C14B C19B 1.3900 . C15B C16B 1.3900 . C15B H15B 0.9500 . C16B C17B 1.3900 . C16B H16B 0.9500 . C17B C18B 1.3900 . C17B C20B 1.53(3) . C18B C19B 1.3900 . C18B H18B 0.9500 . C19B H19B 0.9500 . C1C C2C 1.51(4) . C2C C3C 1.3900 . C2C C7C 1.3900 . C3C C4C 1.3900 . C3C H3C 0.9500 . C4C C5C 1.3900 . C4C H4C 0.9500 . C5C C6C 1.3900 . C5C C8C 1.50(4) . C6C C7C 1.3900 . C6C H6C 0.9500 . C7C H7C 0.9500 . C8C C9C 1.3900 . C8C C13C 1.3900 . C9C C10C 1.3900(11) . C9C H9C 0.9500 . C10C C11C 1.3900(11) . C10C H10C 0.9500 . C11C C12C 1.3900 . C11C C14C 1.50(4) . C12C C13C 1.3900 . C12C H12C 0.9500 . C13C H13C 0.9500 . C14C C15C 1.3900(10) . C14C C19C 1.3900 . C15C C16C 1.3900 . C15C H15C 0.9500 . C16C C17C 1.3900(10) . C16C H16C 0.9500 . C17C C18C 1.3900 . C17C C20C 1.52(3) . C18C C19C 1.3900 . C18C H18C 0.9500 . C19C H19C 0.9500 . C1D C2D 1.49(4) . C2D C3D 1.3900 . C2D C7D 1.3900 . C3D C4D 1.3900 . C3D H3D 0.9500 . C4D C5D 1.3900 . C4D H4D 0.9500 . C5D C6D 1.3900 . C5D C8D 1.48(4) . C6D C7D 1.3900 . C6D H6D 0.9500 . C7D H7D 0.9500 . C8D C9D 1.3900 . C8D C13D 1.3900 . C9D C10D 1.3900 . C9D H9D 0.9500 . C10D C11D 1.3900 . C10D H10D 0.9500 . C11D C12D 1.3900 . C11D C14D 1.50(4) . C12D C13D 1.3900 . C12D H12D 0.9500 . C13D H13D 0.9500 . C14D C15D 1.3900 . C14D C19D 1.3900(16) . C15D C16D 1.3900 . C15D H15D 0.9500 . C16D C17D 1.3900(11) . C16D H16D 0.9500 . C17D C18D 1.3900(11) . C17D C20D 1.49(4) . C18D C19D 1.3900 . C18D H18D 0.9500 . C19D H19D 0.9500 . C1E C2E 1.49(4) . C2E C3E 1.3900 . C2E C7E 1.3900 . C3E C4E 1.3900 . C3E H3E 0.9500 . C4E C5E 1.3900(15) . C4E H4E 0.9500 . C5E C6E 1.3900 . C5E C8E 1.49(4) . C6E C7E 1.3900 . C6E H6E 0.9500 . C7E H7E 0.9500 . C8E C9E 1.3900 . C8E C13E 1.3900 . C9E C10E 1.3900 . C9E H9E 0.9500 . C10E C11E 1.3900 . C10E H10E 0.9500 . C11E C12E 1.3900 . C11E C14E 1.48(4) . C12E C13E 1.3900 . C12E H12E 0.9500 . C13E H13E 0.9500 . C14E C15E 1.3900(12) . C14E C19E 1.3900 . C15E C16E 1.3900 . C15E H15E 0.9500 . C16E C17E 1.3900 . C16E H16E 0.9500 . C17E C18E 1.3900 . C17E C20E 1.49(4) . C18E C19E 1.3900 . C18E H18E 0.9500 . C19E H19E 0.9500 . C1F C2F 1.49(4) . C1F Tb6 3.03(5) 3_665 C2F C3F 1.3900 . C2F C7F 1.3900 . C3F C4F 1.3900 . C3F H3F 0.9500 . C4F C5F 1.3900 . C4F H4F 0.9500 . C5F C6F 1.3900 . C5F C8F 1.49(4) . C6F C7F 1.3900 . C6F H6F 0.9500 . C7F H7F 0.9500 . C8F C9F 1.3900 . C8F C13F 1.3900 . C9F C10F 1.3900 . C9F H9F 0.9500 . C10F C11F 1.3900 . C10F H10F 0.9500 . C11F C12F 1.3900(14) . C11F C14F 1.49(4) . C12F C13F 1.3900 . C12F H12F 0.9500 . C13F H13F 0.9500 . C14F C15F 1.3900 . C14F C19F 1.3900 . C15F C16F 1.3900 . C15F H15F 0.9500 . C16F C17F 1.3900 . C16F H16F 0.9500 . C17F C18F 1.3900 . C17F C20F 1.50(3) . C18F C19F 1.3900 . C18F H18F 0.9500 . C19F H19F 0.9500 . C1G C2G 1.49(3) . C2G C3G 1.3900 . C2G C7G 1.3900(11) . C3G C4G 1.3900 . C3G H3G 0.9500 . C4G C5G 1.3900 . C4G H4G 0.9500 . C5G C6G 1.3900(12) . C5G C8G 1.48(4) . C6G C7G 1.3900 . C6G H6G 0.9500 . C7G H7G 0.9500 . C8G C9G 1.3900 . C8G C13G 1.3900 . C9G C10G 1.3900 . C9G H9G 0.9500 . C10G C11G 1.3900 . C10G H10G 0.9500 . C11G C12G 1.3900 . C11G C14G 1.48(4) . C12G C13G 1.3900 . C12G H12G 0.9500 . C13G H13G 0.9500 . C14G C15G 1.3900 . C14G C19G 1.3900 . C15G C16G 1.3900 . C15G H15G 0.9500 . C16G C17G 1.3900(11) . C16G H16G 0.9500 . C17G C18G 1.3900 . C17G C20G 1.50(3) . C18G C19G 1.3900 . C18G H18G 0.9500 . C19G H19G 0.9500 . C1H C2H 1.49(4) . C1H Tb4 3.03(5) 7 C2H C3H 1.3900 . C2H C7H 1.3900(12) . C3H C4H 1.3900 . C3H H3H 0.9500 . C4H C5H 1.3900 . C4H H4H 0.9500 . C5H C6H 1.3900 . C5H C8H 1.49(4) . C6H C7H 1.3900 . C6H H6H 0.9500 . C7H H7H 0.9500 . C8H C9H 1.3900(16) . C8H C13H 1.3900 . C9H C10H 1.3900 . C9H H9H 0.9500 . C10H C11H 1.3900 . C10H H10H 0.9500 . C11H C12H 1.3900 . C11H C14H 1.49(4) . C12H C13H 1.3900 . C12H H12H 0.9500 . C13H H13H 0.9500 . C14H C15H 1.3900 . C14H C19H 1.3900(10) . C15H C16H 1.3900 . C15H H15H 0.9500 . C16H C17H 1.3900 . C16H H16H 0.9500 . C17H C18H 1.3900 . C17H C20H 1.54(3) . C18H C19H 1.3900 . C18H H18H 0.9500 . C19H H19H 0.9500 . C1I C2I 1.49(4) . C2I C3I 1.3900 . C2I C7I 1.3900 . C3I C4I 1.3900 . C3I H3I 0.9500 . C4I C5I 1.3900 . C4I H4I 0.9500 . C5I C6I 1.3900 . C5I C8I 1.49(4) . C6I C7I 1.3900 . C6I H6I 0.9500 . C7I H7I 0.9500 . C8I C9I 1.3900(16) . C8I C13I 1.3900 . C9I C10I 1.3900 . C9I H9I 0.9500 . C10I C11I 1.3900(10) . C10I H10I 0.9500 . C11I C12I 1.3900 . C11I C14I 1.49(4) . C12I C13I 1.3900 . C12I H12I 0.9500 . C13I H13I 0.9500 . C14I C15I 1.3900 . C14I C19I 1.3900 . C15I C16I 1.3900 . C15I H15I 0.9500 . C16I C17I 1.3900 . C16I H16I 0.9500 . C17I C18I 1.3900 . C17I C20I 1.50(4) . C18I C19I 1.3900 . C18I H18I 0.9500 . C19I H19I 0.9500 . C1J C2J 1.51(4) . C2J C3J 1.3900 . C2J C7J 1.3900 . C3J C4J 1.3900 . C3J H3J 0.9500 . C4J C5J 1.3900 . C4J H4J 0.9500 . C5J C6J 1.3900 . C5J C8J 1.50(4) . C6J C7J 1.3900 . C6J H6J 0.9500 . C7J H7J 0.9500 . C8J C9J 1.3900(17) . C8J C13J 1.3900 . C9J C10J 1.3900 . C9J H9J 0.9500 . C10J C11J 1.3900 . C10J H10J 0.9500 . C11J C12J 1.3900 . C11J C14J 1.50(4) . C12J C13J 1.3900 . C12J H12J 0.9500 . C13J H13J 0.9500 . C14J C15J 1.3900 . C14J C19J 1.3900 . C15J C16J 1.3900 . C15J H15J 0.9500 . C16J C17J 1.3900 . C16J H16J 0.9500 . C17J C18J 1.3900 . C17J C20J 1.51(4) . C18J C19J 1.3900 . C18J H18J 0.9500 . C19J H19J 0.9500 . C1K C2K 1.52(4) . C2K C3K 1.3900(14) . C2K C7K 1.3900 . C3K C4K 1.3900 . C3K H3K 0.9500 . C4K C5K 1.3900 . C4K H4K 0.9500 . C5K C6K 1.3900 . C5K C8K 1.52(4) . C6K C7K 1.3900 . C6K H6K 0.9500 . C7K H7K 0.9500 . C8K C9K 1.3900 . C8K C13K 1.3900 . C9K C10K 1.3900 . C9K H9K 0.9500 . C10K C11K 1.3900 . C10K H10K 0.9500 . C11K C12K 1.3900 . C11K C14K 1.51(4) . C12K C13K 1.3900 . C12K H12K 0.9500 . C13K H13K 0.9500 . C14K C15K 1.390(2) . C14K C19K 1.3900 . C15K C16K 1.3900 . C15K H15K 0.9500 . C16K C17K 1.3900 . C16K H16K 0.9500 . C17K C18K 1.3900 . C17K C20K 1.52(4) . C18K C19K 1.3900 . C18K H18K 0.9500 . C19K H19K 0.9500 . C1L C2L 1.50(4) . C2L C3L 1.3900(11) . C2L C7L 1.3900 . C3L C4L 1.3900 . C3L H3L 0.9500 . C4L C5L 1.3900 . C4L H4L 0.9500 . C5L C6L 1.3900(14) . C5L C8L 1.50(4) . C6L C7L 1.3900 . C6L H6L 0.9500 . C7L H7L 0.9500 . C8L C9L 1.3900 . C8L C13L 1.3900 . C9L C10L 1.3900 . C9L H9L 0.9500 . C10L C11L 1.3900 . C10L H10L 0.9500 . C11L C12L 1.3900(17) . C11L C14L 1.50(4) . C12L C13L 1.3900 . C12L H12L 0.9500 . C13L H13L 0.9500 . C14L C15L 1.3900 . C14L C19L 1.3900 . C15L C16L 1.3900 . C15L H15L 0.9500 . C16L C17L 1.3900 . C16L H16L 0.9500 . C17L C18L 1.3900(17) . C17L C20L 1.50(4) . C18L C19L 1.3900 . C18L H18L 0.9500 . C19L H19L 0.9500 . C20A C20J 1.3900 . C20A C20L 1.3900 . C20A H20A 0.9500 . C20J C20B 1.3900 . C20J H20J 0.9500 . C20B C20K 1.3900 . C20B H20B 0.9500 . C20K C20C 1.3900 . C20K H20K 0.9500 . C20C C20L 1.3900 . C20C H20C 0.9500 . C20L H20L 0.9500 . C20D C20H 1.3900 . C20D C20G 1.3900 . C20D H20D 0.9500 . C20H C20E 1.3900 . C20H H20H 0.9500 . C20E C20I 1.3900 . C20E H20E 0.9500 . C20I C20F 1.3900 . C20I H20I 0.9500 . C20F C20G 1.3900 . C20F H20F 0.9500 . C20G H20G 0.9500 . 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_4 Tb1 O101 C101 O102 14(5) . . Tb1 O101 C101 C102 -166(3) . . Tb2 O102 C101 O101 -14(5) . . Tb2 O102 C101 C102 166(3) . . O101 C101 C102 C103 -176(6) . . O102 C101 C102 C103 4(6) . . O101 C101 C102 C107 4(6) . . O102 C101 C102 C107 -176(6) . . C107 C102 C103 C104 0.0 . . C101 C102 C103 C104 179(4) . . C102 C103 C104 C105 0.0 . . C103 C104 C105 C106 0.0 . . C103 C104 C105 C122 179(4) . . C104 C105 C106 C107 0.00(5) . . C122 C105 C106 C107 -179(4) . . C105 C106 C107 C102 0.0 . . C103 C102 C107 C106 0.0 . . C101 C102 C107 C106 -179(4) . . Tb4 O104 C108 O103 -8(5) 8_554 . Tb4 O104 C108 C109 171(3) 8_554 . Tb6 O103 C108 O104 8(5) 8_554 . Tb6 O103 C108 C109 -171(3) 8_554 . O104 C108 C109 C110 -26(6) . . O103 C108 C109 C110 154(6) . . O104 C108 C109 C114 156(6) . . O103 C108 C109 C114 -24(6) . . C114 C109 C110 C111 0.0 . . C108 C109 C110 C111 -178(5) . . C109 C110 C111 C112 0.00(8) . . C110 C111 C112 C113 0.0 . . C110 C111 C112 C123 175(5) . . C111 C112 C113 C114 0.0 . . C123 C112 C113 C114 -174(5) . . C112 C113 C114 C109 0.00(8) . . C110 C109 C114 C113 0.0 . . C108 C109 C114 C113 178(5) . . Tb5 O106 C115 O105 -13(5) 6_544 . Tb5 O106 C115 C116 167(4) 6_544 . Tb4 O105 C115 O106 13(5) 6_544 . Tb4 O105 C115 C116 -168(4) 6_544 . O106 C115 C116 C117 33(6) . . O105 C115 C116 C117 -147(6) . . O106 C115 C116 C121 -153(6) . . O105 C115 C116 C121 28(6) . . C121 C116 C117 C118 0.0 . . C115 C116 C117 C118 175(6) . . C116 C117 C118 C119 0.00(8) . . C117 C118 C119 C120 0.0 . . C117 C118 C119 C124 180(5) . . C118 C119 C120 C121 0.0 . . C124 C119 C120 C121 -180(5) . . C119 C120 C121 C116 0.00(7) . . C117 C116 C121 C120 0.0 . . C115 C116 C121 C120 -175(6) . . C104 C105 C122 N101 0(7) . . C106 C105 C122 N101 179(7) . . C104 C105 C122 N103 -178(6) . . C106 C105 C122 N103 1(8) . . N103 C122 N101 C123 0.0 . . C105 C122 N101 C123 -178(5) . . C122 N101 C123 N102 0.0 . . C122 N101 C123 C112 172(6) . . C111 C112 C123 N101 -148(7) . . C113 C112 C123 N101 27(8) . . C111 C112 C123 N102 24(8) . . C113 C112 C123 N102 -162(7) . . N101 C123 N102 C124 0.0 . . C112 C123 N102 C124 -172(6) . . C123 N102 C124 N103 0.0 . . C123 N102 C124 C119 172(5) . . C120 C119 C124 N102 -31(8) . . C118 C119 C124 N102 149(7) . . C120 C119 C124 N103 141(7) . . C118 C119 C124 N103 -38(8) . . N102 C124 N103 C122 0.0 . . C119 C124 N103 C122 -172(6) . . N101 C122 N103 C124 0.0 . . C105 C122 N103 C124 178(5) . . Tb3 O202 C201 O201 23(5) . . Tb3 O202 C201 C202 -158(4) . . Tb1 O201 C201 O202 -21(4) . . Tb1 O201 C201 C202 159(3) . . O202 C201 C202 C203 7(5) . . O201 C201 C202 C203 -173(5) . . O202 C201 C202 C207 -172(6) . . O201 C201 C202 C207 8(6) . . C207 C202 C203 C204 0.00(5) . . C201 C202 C203 C204 -179(4) . . C202 C203 C204 C205 0.00(7) . . C203 C204 C205 C206 0.0 . . C203 C204 C205 C222 180(5) . . C204 C205 C206 C207 0.00(6) . . C222 C205 C206 C207 -180(5) . . C205 C206 C207 C202 0.00(7) . . C203 C202 C207 C206 0.00(5) . . C201 C202 C207 C206 179(4) . . Tb2 O204 C208 O203 26(5) 3_665 . Tb2 O204 C208 C209 -155(3) 3_665 . Tb3 O203 C208 O204 -26(5) 3_665 . Tb3 O203 C208 C209 154(4) 3_665 . O204 C208 C209 C210 18(6) . . O203 C208 C209 C210 -162(6) . . O204 C208 C209 C214 -162(5) . . O203 C208 C209 C214 18(5) . . C214 C209 C210 C211 0.0 . . C208 C209 C210 C211 180(4) . . C209 C210 C211 C212 0.0 . . C210 C211 C212 C213 0.0 . . C210 C211 C212 C223 178(5) . . C211 C212 C213 C214 0.0 . . C223 C212 C213 C214 -178(5) . . C212 C213 C214 C209 0.0 . . C210 C209 C214 C213 0.0 . . C208 C209 C214 C213 -180(4) . . Tb6 O205 C215 O206 -21(5) 6_544 . Tb6 O205 C215 C216 159(3) 6_544 . Tb5 O206 C215 O205 21(5) 6_544 . Tb5 O206 C215 C216 -159(3) 6_544 . O205 C215 C216 C217 159(6) . . O206 C215 C216 C217 -21(6) . . O205 C215 C216 C221 -21(6) . . O206 C215 C216 C221 160(6) . . C221 C216 C217 C218 0.0 . . C215 C216 C217 C218 -180(4) . . C216 C217 C218 C219 0.0 . . C217 C218 C219 C220 0.0 . . C217 C218 C219 C224 178(5) . . C218 C219 C220 C221 0.0 . . C224 C219 C220 C221 -178(5) . . C219 C220 C221 C216 0.0 . . C217 C216 C221 C220 0.00(5) . . C215 C216 C221 C220 180(5) . . C206 C205 C222 N201 172(6) . . C204 C205 C222 N201 -8(7) . . C206 C205 C222 N203 -8(7) . . C204 C205 C222 N203 172(6) . . N203 C222 N201 C223 0.0 . . C205 C222 N201 C223 180(6) . . C222 N201 C223 N202 0.0 . . C222 N201 C223 C212 179(6) . . C213 C212 C223 N202 160(6) . . C211 C212 C223 N202 -17(7) . . C213 C212 C223 N201 -19(8) . . C211 C212 C223 N201 163(6) . . N201 C223 N202 C224 0.0 . . C212 C223 N202 C224 -179(5) . . C223 N202 C224 N203 0.0 . . C223 N202 C224 C219 -179(5) . . C218 C219 C224 N202 -158(6) . . C220 C219 C224 N202 20(7) . . C218 C219 C224 N203 23(7) . . C220 C219 C224 N203 -159(6) . . N202 C224 N203 C222 0.0 . . C219 C224 N203 C222 179(6) . . N201 C222 N203 C224 0.0 . . C205 C222 N203 C224 -180(5) . . Tb3 O1AG C1A O2AG 19(6) . . Tb3 O1AG C1A C2A -161(5) . . Tb5 O2AG C1A O1AG -18(5) . . Tb5 O2AG C1A C2A 162(4) . . O1AG C1A C2A C3A 153(11) . . O2AG C1A C2A C3A -27(11) . . O1AG C1A C2A C7A -27(11) . . O2AG C1A C2A C7A 153(11) . . C7A C2A C3A C4A 0.0 . . C1A C2A C3A C4A -180(5) . . C2A C3A C4A C5A 0.00(10) . . C3A C4A C5A C6A 0.00(11) . . C3A C4A C5A C8A -175(8) . . C4A C5A C6A C7A 0.0 . . C8A C5A C6A C7A 175(8) . . C5A C6A C7A C2A 0.00(10) . . C3A C2A C7A C6A 0.00(7) . . C1A C2A C7A C6A 180(5) . . C6A C5A C8A C9A -131(14) . . C4A C5A C8A C9A 44(15) . . C6A C5A C8A C13A 48(15) . . C4A C5A C8A C13A -137(14) . . C13A C8A C9A C10A 0.00(12) . . C5A C8A C9A C10A 179(6) . . C8A C9A C10A C11A 0.00(15) . . C9A C10A C11A C12A 0.0 . . C9A C10A C11A C14A -177(6) . . C10A C11A C12A C13A 0.00(9) . . C14A C11A C12A C13A 177(6) . . C11A C12A C13A C8A 0.00(13) . . C9A C8A C13A C12A 0.00(6) . . C5A C8A C13A C12A -179(6) . . C12A C11A C14A C15A 50(10) . . C10A C11A C14A C15A -133(9) . . C12A C11A C14A C19A -127(9) . . C10A C11A C14A C19A 50(10) . . C19A C14A C15A C16A 0.00(9) . . C11A C14A C15A C16A -178(6) . . C14A C15A C16A C17A 0.00(9) . . C15A C16A C17A C18A 0.0 . . C15A C16A C17A C20A 177(6) . . C16A C17A C18A C19A 0.00(7) . . C20A C17A C18A C19A -177(5) . . C17A C18A C19A C14A 0.00(8) . . C15A C14A C19A C18A 0.0 . . C11A C14A C19A C18A 178(6) . . Tb4 O2BH C1B O1BH -12(6) 7 . Tb4 O2BH C1B C2B 168(4) 7 . Tb1 O1BH C1B O2BH 12(5) 7 . Tb1 O1BH C1B C2B -169(4) 7 . O2BH C1B C2B C3B 83(11) . . O1BH C1B C2B C3B -97(11) . . O2BH C1B C2B C7B -96(11) . . O1BH C1B C2B C7B 84(11) . . C7B C2B C3B C4B 0.00(6) . . C1B C2B C3B C4B -179(4) . . C2B C3B C4B C5B 0.00(13) . . C3B C4B C5B C6B 0.00(7) . . C3B C4B C5B C8B -179(5) . . C4B C5B C6B C7B 0.00(7) . . C8B C5B C6B C7B 179(5) . . C5B C6B C7B C2B 0.00(13) . . C3B C2B C7B C6B 0.00(5) . . C1B C2B C7B C6B 179(4) . . C6B C5B C8B C9B 27(17) . . C4B C5B C8B C9B -153(16) . . C6B C5B C8B C13B -152(16) . . C4B C5B C8B C13B 27(16) . . C13B C8B C9B C10B 0.00(6) . . C5B C8B C9B C10B -179(4) . . C8B C9B C10B C11B 0.00(7) . . C9B C10B C11B C12B 0.00(6) . . C9B C10B C11B C14B 180(4) . . C10B C11B C12B C13B 0.00(12) . . C14B C11B C12B C13B -180(4) . . C11B C12B C13B C8B 0.00(7) . . C9B C8B C13B C12B 0.0 . . C5B C8B C13B C12B 179(4) . . C12B C11B C14B C15B 131(13) . . C10B C11B C14B C15B -48(14) . . C12B C11B C14B C19B -47(14) . . C10B C11B C14B C19B 133(14) . . C19B C14B C15B C16B 0.00(6) . . C11B C14B C15B C16B -179(5) . . C14B C15B C16B C17B 0.00(11) . . C15B C16B C17B C18B 0.0 . . C15B C16B C17B C20B 180(5) . . C16B C17B C18B C19B 0.0 . . C20B C17B C18B C19B -180(5) . . C17B C18B C19B C14B 0.00(10) . . C15B C14B C19B C18B 0.00(6) . . C11B C14B C19B C18B 179(4) . . Tb6 O1CI C1C O2CI 15(6) 4_565 . Tb6 O1CI C1C C2C -165(4) 4_565 . Tb2 O2CI C1C O1CI -15(6) 4_565 . Tb2 O2CI C1C C2C 165(4) 4_565 . O1CI C1C C2C C3C 173(11) . . O2CI C1C C2C C3C -7(11) . . O1CI C1C C2C C7C -9(11) . . O2CI C1C C2C C7C 171(11) . . C7C C2C C3C C4C 0.00(8) . . C1C C2C C3C C4C 178(5) . . C2C C3C C4C C5C 0.0 . . C3C C4C C5C C6C 0.00(5) . . C3C C4C C5C C8C -179(4) . . C4C C5C C6C C7C 0.0 . . C8C C5C C6C C7C 179(4) . . C5C C6C C7C C2C 0.0 . . C3C C2C C7C C6C 0.0 . . C1C C2C C7C C6C -178(5) . . C4C C5C C8C C9C 50(16) . . C6C C5C C8C C9C -129(16) . . C4C C5C C8C C13C -131(16) . . C6C C5C C8C C13C 50(16) . . C13C C8C C9C C10C 0.00(13) . . C5C C8C C9C C10C 179(4) . . C8C C9C C10C C11C 0.0 . . C9C C10C C11C C12C 0.00(12) . . C9C C10C C11C C14C -179(5) . . C10C C11C C12C C13C 0.00(12) . . C14C C11C C12C C13C 179(5) . . C11C C12C C13C C8C 0.0 . . C9C C8C C13C C12C 0.00(12) . . C5C C8C C13C C12C -179(5) . . C10C C11C C14C C15C 22(14) . . C12C C11C C14C C15C -157(14) . . C10C C11C C14C C19C -160(14) . . C12C C11C C14C C19C 22(15) . . C19C C14C C15C C16C 0.0 . . C11C C14C C15C C16C 178(4) . . C14C C15C C16C C17C 0.0 . . C15C C16C C17C C18C 0.0 . . C15C C16C C17C C20C -177(4) . . C16C C17C C18C C19C 0.0 . . C20C C17C C18C C19C 177(5) . . C17C C18C C19C C14C 0.0 . . C15C C14C C19C C18C 0.0 . . C11C C14C C19C C18C -178(5) . . Tb5 O2DJ C1D O1DJ 8(6) 4 . Tb5 O2DJ C1D C2D -172(4) 4 . Tb1 O1DJ C1D O2DJ -7(6) 4 . Tb1 O1DJ C1D C2D 173(4) 4 . O2DJ C1D C2D C3D 34(11) . . O1DJ C1D C2D C3D -146(11) . . O2DJ C1D C2D C7D -146(11) . . O1DJ C1D C2D C7D 34(11) . . C7D C2D C3D C4D 0.00(6) . . C1D C2D C3D C4D 180(5) . . C2D C3D C4D C5D 0.0 . . C3D C4D C5D C6D 0.0 . . C3D C4D C5D C8D 180(4) . . C4D C5D C6D C7D 0.00(6) . . C8D C5D C6D C7D -180(4) . . C5D C6D C7D C2D 0.0 . . C3D C2D C7D C6D 0.00(6) . . C1D C2D C7D C6D -180(5) . . C4D C5D C8D C9D -51(15) . . C6D C5D C8D C9D 129(14) . . C4D C5D C8D C13D 128(15) . . C6D C5D C8D C13D -52(15) . . C13D C8D C9D C10D 0.00(14) . . C5D C8D C9D C10D 179(4) . . C8D C9D C10D C11D 0.0 . . C9D C10D C11D C12D 0.00(14) . . C9D C10D C11D C14D -179(5) . . C10D C11D C12D C13D 0.00(12) . . C14D C11D C12D C13D 179(5) . . C11D C12D C13D C8D 0.0 . . C9D C8D C13D C12D 0.00(13) . . C5D C8D C13D C12D -179(5) . . C10D C11D C14D C15D -51(10) . . C12D C11D C14D C15D 130(9) . . C10D C11D C14D C19D 127(9) . . C12D C11D C14D C19D -52(10) . . C19D C14D C15D C16D 0.0 . . C11D C14D C15D C16D 178(5) . . C14D C15D C16D C17D 0.0 . . C15D C16D C17D C18D 0.0 . . C15D C16D C17D C20D -178(4) . . C16D C17D C18D C19D 0.0 . . C20D C17D C18D C19D 178(5) . . C17D C18D C19D C14D 0.0 . . C15D C14D C19D C18D 0.0 . . C11D C14D C19D C18D -178(5) . . Tb2 O2EK C1E O1EK 4(6) 5_455 . Tb2 O2EK C1E C2E -176(4) 5_455 . Tb4 O1EK C1E O2EK -4(6) 5_455 . Tb4 O1EK C1E C2E 176(4) 5_455 . O2EK C1E C2E C3E 2(12) . . O1EK C1E C2E C3E -177(12) . . O2EK C1E C2E C7E -178(11) . . O1EK C1E C2E C7E 2(11) . . C7E C2E C3E C4E 0.00(11) . . C1E C2E C3E C4E 180(5) . . C2E C3E C4E C5E 0.00(14) . . C3E C4E C5E C6E 0.0 . . C3E C4E C5E C8E -180(5) . . C4E C5E C6E C7E 0.00(9) . . C8E C5E C6E C7E 180(4) . . C5E C6E C7E C2E 0.00(11) . . C3E C2E C7E C6E 0.00(5) . . C1E C2E C7E C6E -180(5) . . C6E C5E C8E C9E 117(17) . . C4E C5E C8E C9E -64(17) . . C6E C5E C8E C13E -64(17) . . C4E C5E C8E C13E 116(17) . . C13E C8E C9E C10E 0.0 . . C5E C8E C9E C10E 180(5) . . C8E C9E C10E C11E 0.00(13) . . C9E C10E C11E C12E 0.00(10) . . C9E C10E C11E C14E -178(5) . . C10E C11E C12E C13E 0.00(10) . . C14E C11E C12E C13E 178(5) . . C11E C12E C13E C8E 0.00(8) . . C9E C8E C13E C12E 0.00(11) . . C5E C8E C13E C12E -180(4) . . C12E C11E C14E C15E -175(15) . . C10E C11E C14E C15E 4(15) . . C12E C11E C14E C19E 4(15) . . C10E C11E C14E C19E -178(15) . . C19E C14E C15E C16E 0.0 . . C11E C14E C15E C16E 178(5) . . C14E C15E C16E C17E 0.00(12) . . C15E C16E C17E C18E 0.00(7) . . C15E C16E C17E C20E -180(5) . . C16E C17E C18E C19E 0.00(10) . . C20E C17E C18E C19E 180(5) . . C17E C18E C19E C14E 0.0 . . C15E C14E C19E C18E 0.00(8) . . C11E C14E C19E C18E -178(5) . . Tb6 O1FL C1F O2FL -5(6) 3_665 . Tb6 O1FL C1F C2F 175(4) 3_665 . Tb3 O2FL C1F O1FL 5(5) 3_665 . Tb3 O2FL C1F C2F -175(4) 3_665 . Tb3 O2FL C1F Tb6 2(3) 3_665 3_665 O1FL C1F C2F C3F 115(9) . . O2FL C1F C2F C3F -65(9) . . Tb6 C1F C2F C3F 119(9) 3_665 . O1FL C1F C2F C7F -67(9) . . O2FL C1F C2F C7F 112(9) . . Tb6 C1F C2F C7F -63(9) 3_665 . C7F C2F C3F C4F 0.0 . . C1F C2F C3F C4F 177(4) . . C2F C3F C4F C5F 0.00(11) . . C3F C4F C5F C6F 0.00(5) . . C3F C4F C5F C8F -178(5) . . C4F C5F C6F C7F 0.00(6) . . C8F C5F C6F C7F 178(4) . . C3F C2F C7F C6F 0.0 . . C1F C2F C7F C6F -177(4) . . C5F C6F C7F C2F 0.00(12) . . C4F C5F C8F C9F 55(9) . . C6F C5F C8F C9F -124(9) . . C4F C5F C8F C13F -127(9) . . C6F C5F C8F C13F 55(9) . . C13F C8F C9F C10F 0.0 . . C5F C8F C9F C10F 179(4) . . C8F C9F C10F C11F 0.00(12) . . C9F C10F C11F C12F 0.00(8) . . C9F C10F C11F C14F 179(4) . . C10F C11F C12F C13F 0.00(7) . . C14F C11F C12F C13F -179(4) . . C11F C12F C13F C8F 0.00(11) . . C9F C8F C13F C12F 0.00(8) . . C5F C8F C13F C12F -179(4) . . C12F C11F C14F C15F 116(13) . . C10F C11F C14F C15F -63(13) . . C12F C11F C14F C19F -64(13) . . C10F C11F C14F C19F 117(13) . . C19F C14F C15F C16F 0.00(6) . . C11F C14F C15F C16F -180(4) . . C14F C15F C16F C17F 0.00(10) . . C15F C16F C17F C18F 0.0 . . C15F C16F C17F C20F 178(4) . . C16F C17F C18F C19F 0.0 . . C20F C17F C18F C19F -178(4) . . C17F C18F C19F C14F 0.00(12) . . C15F C14F C19F C18F 0.00(5) . . C11F C14F C19F C18F 180(4) . . Tb3 O1AG C1G O2AG -11(6) . . Tb3 O1AG C1G C2G 169(4) . . Tb3 O1AG C1G Tb5 -5(3) . . Tb5 O2AG C1G O1AG 10(6) . . Tb5 O2AG C1G C2G -170(4) . . O1AG C1G C2G C3G 161(11) . . O2AG C1G C2G C3G -19(11) . . Tb5 C1G C2G C3G -28(12) . . O1AG C1G C2G C7G -17(11) . . O2AG C1G C2G C7G 163(11) . . Tb5 C1G C2G C7G 154(11) . . C7G C2G C3G C4G 0.0 . . C1G C2G C3G C4G -179(5) . . C2G C3G C4G C5G 0.00(5) . . C3G C4G C5G C6G 0.0 . . C3G C4G C5G C8G 179(5) . . C4G C5G C6G C7G 0.00(5) . . C8G C5G C6G C7G -179(4) . . C5G C6G C7G C2G 0.0 . . C3G C2G C7G C6G 0.0 . . C1G C2G C7G C6G 179(5) . . C6G C5G C8G C9G 81(15) . . C4G C5G C8G C9G -98(16) . . C6G C5G C8G C13G -100(15) . . C4G C5G C8G C13G 81(16) . . C13G C8G C9G C10G 0.00(7) . . C5G C8G C9G C10G 179(4) . . C8G C9G C10G C11G 0.00(12) . . C9G C10G C11G C12G 0.00(7) . . C9G C10G C11G C14G -176(4) . . C10G C11G C12G C13G 0.00(10) . . C14G C11G C12G C13G 176(4) . . C11G C12G C13G C8G 0.00(10) . . C9G C8G C13G C12G 0.00(6) . . C5G C8G C13G C12G -179(4) . . C12G C11G C14G C15G 77(14) . . C10G C11G C14G C15G -107(13) . . C12G C11G C14G C19G -103(14) . . C10G C11G C14G C19G 73(14) . . C19G C14G C15G C16G 0.00(9) . . C11G C14G C15G C16G -180(5) . . C14G C15G C16G C17G 0.00(12) . . C15G C16G C17G C18G 0.0 . . C15G C16G C17G C20G 180(4) . . C16G C17G C18G C19G 0.00(6) . . C20G C17G C18G C19G -180(4) . . C17G C18G C19G C14G 0.00(10) . . C15G C14G C19G C18G 0.0 . . C11G C14G C19G C18G 180(4) . . Tb4 O2BH C1H O1BH 4(6) 7 . Tb4 O2BH C1H C2H -176(4) 7 . Tb1 O1BH C1H O2BH -4(6) 7 . Tb1 O1BH C1H C2H 176(4) 7 . Tb1 O1BH C1H Tb4 -2(3) 7 7 O2BH C1H C2H C3H -27(9) . . O1BH C1H C2H C3H 153(9) . . Tb4 C1H C2H C3H -31(10) 7 . O2BH C1H C2H C7H 154(9) . . O1BH C1H C2H C7H -26(9) . . Tb4 C1H C2H C7H 151(9) 7 . C7H C2H C3H C4H 0.00(9) . . C1H C2H C3H C4H -179(5) . . C2H C3H C4H C5H 0.00(8) . . C3H C4H C5H C6H 0.0 . . C3H C4H C5H C8H -179(5) . . C4H C5H C6H C7H 0.0 . . C8H C5H C6H C7H 179(4) . . C5H C6H C7H C2H 0.00(5) . . C3H C2H C7H C6H 0.00(8) . . C1H C2H C7H C6H 179(5) . . C6H C5H C8H C9H -122(9) . . C4H C5H C8H C9H 57(9) . . C6H C5H C8H C13H 57(9) . . C4H C5H C8H C13H -124(9) . . C13H C8H C9H C10H 0.0 . . C5H C8H C9H C10H 179(4) . . C8H C9H C10H C11H 0.00(11) . . C9H C10H C11H C12H 0.00(10) . . C9H C10H C11H C14H 180(4) . . C10H C11H C12H C13H 0.00(7) . . C14H C11H C12H C13H -180(4) . . C11H C12H C13H C8H 0.00(7) . . C9H C8H C13H C12H 0.00(6) . . C5H C8H C13H C12H -179(4) . . C12H C11H C14H C15H 118(9) . . C10H C11H C14H C15H -62(9) . . C12H C11H C14H C19H -65(9) . . C10H C11H C14H C19H 115(9) . . C19H C14H C15H C16H 0.00(9) . . C11H C14H C15H C16H 177(4) . . C14H C15H C16H C17H 0.00(9) . . C15H C16H C17H C18H 0.0 . . C15H C16H C17H C20H -179(4) . . C16H C17H C18H C19H 0.00(6) . . C20H C17H C18H C19H 179(4) . . C17H C18H C19H C14H 0.00(7) . . C15H C14H C19H C18H 0.00(7) . . C11H C14H C19H C18H -177(4) . . Tb2 O2CI C1I O1CI 9(6) 4_565 . Tb2 O2CI C1I C2I -171(4) 4_565 . Tb6 O1CI C1I O2CI -9(6) 4_565 . Tb6 O1CI C1I C2I 171(4) 4_565 . O2CI C1I C2I C3I -8(11) . . O1CI C1I C2I C3I 172(11) . . O2CI C1I C2I C7I 172(11) . . O1CI C1I C2I C7I -8(11) . . C7I C2I C3I C4I 0.00(7) . . C1I C2I C3I C4I 180(5) . . C2I C3I C4I C5I 0.00(7) . . C3I C4I C5I C6I 0.00(8) . . C3I C4I C5I C8I 180(4) . . C4I C5I C6I C7I 0.0 . . C8I C5I C6I C7I -180(4) . . C5I C6I C7I C2I 0.0 . . C3I C2I C7I C6I 0.00(6) . . C1I C2I C7I C6I -180(5) . . C4I C5I C8I C9I 57(16) . . C6I C5I C8I C9I -123(16) . . C4I C5I C8I C13I -121(16) . . C6I C5I C8I C13I 59(16) . . C13I C8I C9I C10I 0.00(12) . . C5I C8I C9I C10I -179(5) . . C8I C9I C10I C11I 0.0 . . C9I C10I C11I C12I 0.00(11) . . C9I C10I C11I C14I 177(4) . . C10I C11I C12I C13I 0.00(9) . . C14I C11I C12I C13I -177(4) . . C11I C12I C13I C8I 0.0 . . C9I C8I C13I C12I 0.00(9) . . C5I C8I C13I C12I 179(5) . . C10I C11I C14I C15I -78(15) . . C12I C11I C14I C15I 99(15) . . C10I C11I C14I C19I 102(15) . . C12I C11I C14I C19I -80(15) . . C19I C14I C15I C16I 0.0 . . C11I C14I C15I C16I -180(5) . . C14I C15I C16I C17I 0.0 . . C15I C16I C17I C18I 0.00(6) . . C15I C16I C17I C20I 176(8) . . C16I C17I C18I C19I 0.00(7) . . C20I C17I C18I C19I -176(8) . . C17I C18I C19I C14I 0.0 . . C15I C14I C19I C18I 0.00(7) . . C11I C14I C19I C18I 180(5) . . Tb5 O2DJ C1J O1DJ -12(6) 4 . Tb5 O2DJ C1J C2J 168(4) 4 . Tb1 O1DJ C1J O2DJ 13(6) 4 . Tb1 O1DJ C1J C2J -168(4) 4 . O2DJ C1J C2J C3J 20(11) . . O1DJ C1J C2J C3J -160(11) . . O2DJ C1J C2J C7J -161(11) . . O1DJ C1J C2J C7J 19(11) . . C7J C2J C3J C4J 0.0 . . C1J C2J C3J C4J 179(5) . . C2J C3J C4J C5J 0.0 . . C3J C4J C5J C6J 0.0 . . C3J C4J C5J C8J -179(4) . . C4J C5J C6J C7J 0.0 . . C8J C5J C6J C7J 179(4) . . C5J C6J C7J C2J 0.00(6) . . C3J C2J C7J C6J 0.0 . . C1J C2J C7J C6J -179(5) . . C6J C5J C8J C9J -103(16) . . C4J C5J C8J C9J 76(15) . . C6J C5J C8J C13J 76(16) . . C4J C5J C8J C13J -106(16) . . C13J C8J C9J C10J 0.00(6) . . C5J C8J C9J C10J 179(4) . . C8J C9J C10J C11J 0.00(6) . . C9J C10J C11J C12J 0.00(7) . . C9J C10J C11J C14J 179(4) . . C10J C11J C12J C13J 0.00(6) . . C14J C11J C12J C13J -179(4) . . C11J C12J C13J C8J 0.00(6) . . C9J C8J C13J C12J 0.00(6) . . C5J C8J C13J C12J -179(4) . . C10J C11J C14J C15J -50(12) . . C12J C11J C14J C15J 129(12) . . C10J C11J C14J C19J 130(12) . . C12J C11J C14J C19J -51(12) . . C19J C14J C15J C16J 0.00(9) . . C11J C14J C15J C16J 180(4) . . C14J C15J C16J C17J 0.0 . . C15J C16J C17J C18J 0.00(6) . . C15J C16J C17J C20J 179(4) . . C16J C17J C18J C19J 0.00(9) . . C20J C17J C18J C19J -179(4) . . C17J C18J C19J C14J 0.0 . . C15J C14J C19J C18J 0.00(9) . . C11J C14J C19J C18J -180(5) . . Tb2 O2EK C1K O1EK -16(6) 5_455 . Tb2 O2EK C1K C2K 165(4) 5_455 . Tb4 O1EK C1K O2EK 16(6) 5_455 . Tb4 O1EK C1K C2K -165(4) 5_455 . O2EK C1K C2K C3K -45(12) . . O1EK C1K C2K C3K 136(12) . . O2EK C1K C2K C7K 137(11) . . O1EK C1K C2K C7K -43(11) . . C7K C2K C3K C4K 0.00(5) . . C1K C2K C3K C4K -179(5) . . C2K C3K C4K C5K 0.00(8) . . C3K C4K C5K C6K 0.00(9) . . C3K C4K C5K C8K -179(4) . . C4K C5K C6K C7K 0.00(12) . . C8K C5K C6K C7K 179(4) . . C5K C6K C7K C2K 0.00(6) . . C3K C2K C7K C6K 0.00(7) . . C1K C2K C7K C6K 179(5) . . C4K C5K C8K C9K 117(16) . . C6K C5K C8K C9K -62(16) . . C4K C5K C8K C13K -63(16) . . C6K C5K C8K C13K 118(16) . . C13K C8K C9K C10K 0.00(11) . . C5K C8K C9K C10K -180(4) . . C8K C9K C10K C11K 0.00(6) . . C9K C10K C11K C12K 0.00(6) . . C9K C10K C11K C14K -180(4) . . C10K C11K C12K C13K 0.00(6) . . C14K C11K C12K C13K 180(4) . . C11K C12K C13K C8K 0.00(10) . . C9K C8K C13K C12K 0.00(14) . . C5K C8K C13K C12K 180(4) . . C12K C11K C14K C15K 147(15) . . C10K C11K C14K C15K -33(15) . . C12K C11K C14K C19K -35(15) . . C10K C11K C14K C19K 145(15) . . C19K C14K C15K C16K 0.0 . . C11K C14K C15K C16K 178(4) . . C14K C15K C16K C17K 0.00(10) . . C15K C16K C17K C18K 0.00(7) . . C15K C16K C17K C20K -179(4) . . C16K C17K C18K C19K 0.0 . . C20K C17K C18K C19K 179(4) . . C17K C18K C19K C14K 0.00(11) . . C15K C14K C19K C18K 0.00(8) . . C11K C14K C19K C18K -178(5) . . Tb6 O1FL C1L O2FL 9(6) 3_665 . Tb6 O1FL C1L C2L -171(4) 3_665 . Tb3 O2FL C1L O1FL -9(6) 3_665 . Tb3 O2FL C1L C2L 171(4) 3_665 . O1FL C1L C2L C3L -172(12) . . O2FL C1L C2L C3L 8(12) . . O1FL C1L C2L C7L 10(12) . . O2FL C1L C2L C7L -170(12) . . C7L C2L C3L C4L 0.0 . . C1L C2L C3L C4L -178(5) . . C2L C3L C4L C5L 0.00(10) . . C3L C4L C5L C6L 0.00(12) . . C3L C4L C5L C8L 179(5) . . C4L C5L C6L C7L 0.00(6) . . C8L C5L C6L C7L -179(5) . . C5L C6L C7L C2L 0.00(7) . . C3L C2L C7L C6L 0.00(5) . . C1L C2L C7L C6L 178(5) . . C4L C5L C8L C9L -50(16) . . C6L C5L C8L C9L 128(16) . . C4L C5L C8L C13L 130(16) . . C6L C5L C8L C13L -51(16) . . C13L C8L C9L C10L 0.00(10) . . C5L C8L C9L C10L -179(4) . . C8L C9L C10L C11L 0.00(7) . . C9L C10L C11L C12L 0.00(6) . . C9L C10L C11L C14L 179(4) . . C10L C11L C12L C13L 0.0 . . C14L C11L C12L C13L -179(4) . . C11L C12L C13L C8L 0.00(13) . . C9L C8L C13L C12L 0.00(9) . . C5L C8L C13L C12L 179(4) . . C10L C11L C14L C15L -112(16) . . C12L C11L C14L C15L 67(16) . . C10L C11L C14L C19L 69(16) . . C12L C11L C14L C19L -112(16) . . C19L C14L C15L C16L 0.0 . . C11L C14L C15L C16L -179(5) . . C14L C15L C16L C17L 0.00(11) . . C15L C16L C17L C18L 0.00(8) . . C15L C16L C17L C20L 178(5) . . C16L C17L C18L C19L 0.00(7) . . C20L C17L C18L C19L -178(5) . . C17L C18L C19L C14L 0.00(5) . . C15L C14L C19L C18L 0.00(7) . . C11L C14L C19L C18L 179(4) . . C16A C17A C20A C20J 132(8) . . C18A C17A C20A C20J -52(9) . . C16A C17A C20A C20L -56(9) . . C18A C17A C20A C20L 121(9) . . C20L C20A C20J C20B 0.00(5) . . C17A C20A C20J C20B 172(6) . . C20L C20A C20J C17J -169(6) . . C18J C17J C20J C20A -64(10) . . C16J C17J C20J C20A 117(9) . . C18J C17J C20J C20B 127(9) . . C16J C17J C20J C20B -52(10) . . C20A C20J C20B C20K 0.00(6) . . C17J C20J C20B C20K 169(6) . . C20A C20J C20B C17B -173(6) . . C16B C17B C20B C20J -48(8) . . C18B C17B C20B C20J 132(8) . . C16B C17B C20B C20K 139(8) . . C18B C17B C20B C20K -41(8) . . C20J C20B C20K C20C 0.0 . . C17B C20B C20K C20C 173(6) . . C20J C20B C20K C17K -176(6) . . C18K C17K C20K C20C 128(10) . . C16K C17K C20K C20C -53(10) . . C18K C17K C20K C20B -56(11) . . C16K C17K C20K C20B 122(10) . . C20B C20K C20C C20L 0.00(7) . . C17K C20K C20C C20L 176(6) . . C20B C20K C20C C17C -177(6) . . C16C C17C C20C C20K 127(8) . . C18C C17C C20C C20K -50(9) . . C16C C17C C20C C20L -51(8) . . C18C C17C C20C C20L 132(8) . . C20K C20C C20L C20A 0.00(6) . . C17C C20C C20L C20A 177(6) . . C20K C20C C20L C17L -169(6) . . C20J C20A C20L C20C 0.0 . . C17A C20A C20L C20C -172(6) . . C20J C20A C20L C17L 169(6) . . C16L C17L C20L C20C -48(12) . . C18L C17L C20L C20C 129(11) . . C16L C17L C20L C20A 142(11) . . C18L C17L C20L C20A -40(11) . . C18D C17D C20D C20H -138(10) . . C16D C17D C20D C20H 41(10) . . C18D C17D C20D C20G 51(10) . . C16D C17D C20D C20G -131(10) . . C20G C20D C20H C20E 0.00(7) . . C17D C20D C20H C20E -172(6) . . C20G C20D C20H C17H 179(6) . . C16H C17H C20H C20E 44(7) . . C18H C17H C20H C20E -134(6) . . C16H C17H C20H C20D -135(6) . . C18H C17H C20H C20D 46(6) . . C20D C20H C20E C20I 0.0 . . C17H C20H C20E C20I -179(6) . . C20D C20H C20E C17E -178(6) . . C18E C17E C20E C20I -133(11) . . C16E C17E C20E C20I 47(11) . . C18E C17E C20E C20H 45(11) . . C16E C17E C20E C20H -135(11) . . C20H C20E C20I C20F 0.00(7) . . C17E C20E C20I C20F 178(6) . . C20H C20E C20I C17I 178(7) . . C18I C17I C20I C20E 53(10) . . C16I C17I C20I C20E -123(9) . . C18I C17I C20I C20F -129(9) . . C16I C17I C20I C20F 55(10) . . C20E C20I C20F C20G 0.00(6) . . C17I C20I C20F C20G -178(7) . . C20E C20I C20F C17F 166(6) . . C16F C17F C20F C20G 57(9) . . C18F C17F C20F C20G -126(9) . . C16F C17F C20F C20I -109(9) . . C18F C17F C20F C20I 69(9) . . C20I C20F C20G C20D 0.0 . . C17F C20F C20G C20D -165(6) . . C20I C20F C20G C17G 168(6) . . C20H C20D C20G C20F 0.00(7) . . C17D C20D C20G C20F 172(6) . . C20H C20D C20G C17G -168(6) . . C18G C17G C20G C20F -121(9) . . C16G C17G C20G C20F 60(9) . . C18G C17G C20G C20D 48(9) . . C16G C17G C20G C20D -132(8) . . loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.002 -0.011 0.002 60686 18512 ' '