#------------------------------------------------------------------------------ #$Date: 2017-04-20 05:33:34 +0300 (Thu, 20 Apr 2017) $ #$Revision: 195613 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/27/7042728.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_7042728 loop_ _publ_author_name 'Casanovas, Berta' 'Zinna, Francesco' 'Di Bari, Lorenzo' 'El Fallah, M. Salah' 'Font-Bard\'ia, Merc\`e' 'Vicente, Ramon' _publ_section_title ; Circularly Polarized Luminescence on dinuclear Tb(III) and Eu(III) complexes with (S-) and (R-) 2-Phenylpropionate ; _journal_name_full 'Dalton Trans.' _journal_paper_doi 10.1039/C6DT04686J _journal_year 2017 _chemical_absolute_configuration rmad _chemical_formula_sum 'C201 H190 N8 O34 Tb4' _chemical_formula_weight 3897.28 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2017-02-24 deposited with the CCDC. 2017-04-19 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 99.938(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 17.5693(9) _cell_length_b 19.2449(10) _cell_length_c 26.6290(13) _cell_measurement_reflns_used 9903 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.55 _cell_measurement_theta_min 2.35 _cell_volume 8868.7(8) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014 (Sheldrick 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0437 _diffrn_reflns_av_unetI/netI 0.0410 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_number 276795 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.596 _diffrn_reflns_theta_min 2.254 _exptl_absorpt_coefficient_mu 1.653 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.6069 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.459 _exptl_crystal_description prism _exptl_crystal_F_000 3968 _exptl_crystal_preparation ', Magnetic properties,Luminescent' _exptl_crystal_size_max 0.543 _exptl_crystal_size_mid 0.226 _exptl_crystal_size_min 0.182 _refine_diff_density_max 2.556 _refine_diff_density_min -1.745 _refine_diff_density_rms 0.119 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.038(7) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 2228 _refine_ls_number_reflns 54300 _refine_ls_number_restraints 32 _refine_ls_restrained_S_all 1.051 _refine_ls_R_factor_all 0.0465 _refine_ls_R_factor_gt 0.0394 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+19.4626P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0851 _refine_ls_wR_factor_ref 0.0886 _reflns_Friedel_coverage 0.947 _reflns_Friedel_fraction_full 0.999 _reflns_Friedel_fraction_max 0.997 _reflns_number_gt 49759 _reflns_number_total 54300 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c6dt04686j2.cif _cod_data_source_block R-1 _cod_database_code 7042728 _shelx_shelxl_version_number 2016/6 _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_res_file ; TITL mo_IBBTB203_0m_a_a.res in P2(1) mo_IBBTB203_0m_a_a.res created by SHELXL-2016/6 at 18:35:28 on 23-Feb-2017 REM Old TITL mo_IBBTB203_0m_a.res in P2(1) REM SHELXT solution in P2(1) REM R1 0.076, Rweak 0.015, Alpha 0.019, Orientation as input REM Flack x = 0.084 ( 0.002 ) from Parsons' quotients REM Formula found by SHELXT: C164 N29 O41 Tb4 CELL 0.71073 17.5693 19.2449 26.6290 90.000 99.938 90.000 ZERR 2.000 0.0009 0.0010 0.0013 0.000 0.002 0.000 LATT -1 SYMM -X, 1/2+Y, -Z SFAC C H N O TB UNIT 402 380 16 68 8 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173.150 L.S. 10 FMAP 2 PLAN 100 OMIT 0 2 0 OMIT 0 0 3 OMIT 1 0 2 DFIX 1.55 0.01 C19L C20L DFIX 1.5 0.1 C20K C21K DFIX 2.2 0.01 H3C H9C EQIV $1 1-x,1/2+y,1-z DFIX 0.8 0.01 H9OL O9L DFIX 1.85 0.01 H9OL O12B_$1 DFIX 0.8 0.01 H1OL O1L DFIX 1.85 0.01 H3OL O11A DFIX 0.8 0.01 H3OL O3L DFIX 1.8 0.02 H1OL O9A DFIX 0.8 0.01 H5OL O5L DFIX 1.80 0.1 H5OL O10B DFIX 0.8 0.01 H5OK O5K DFIX 1.85 0.01 H5OK O10B DFIX 0.8 0.01 H7OL O7L DFIX 1.85 0.01 H7OL O11B DFIX 2.2 0.001 H5OL H45D DFIX 0.9 0.01 H45D C45D EADP C22L C23L C24L C25L C26L C27L EADP C20L C20K EADP C21L C21K SADI 0.02 C22K C23K C23K C24K C24K C25K C25K C26K C26K C27K C27K C22K TWIN ACTA WGHT 0.027000 19.462601 BASF 0.03842 FVAR 0.15330 0.55440 TB1A 5 0.310031 0.467131 0.072406 11.00000 0.01642 0.01729 = 0.01093 -0.00332 0.00256 -0.00016 TB2A 5 0.193445 0.504284 0.184371 11.00000 0.01720 0.01487 = 0.01103 -0.00133 0.00211 0.00026 O1A 4 0.200042 0.397355 0.064351 11.00000 0.01874 0.02355 = 0.02370 -0.00672 0.00650 -0.00402 O2A 4 0.143568 0.411003 0.132872 11.00000 0.02334 0.01900 = 0.01873 -0.00176 0.00607 -0.00074 O3A 4 0.197024 0.536711 0.100965 11.00000 0.02147 0.01725 = 0.01351 0.00240 0.00351 -0.00123 O4A 4 0.220251 0.548122 0.023198 11.00000 0.02973 0.02108 = 0.01692 -0.00087 0.00623 0.00661 O5A 4 0.363786 0.560402 0.124186 11.00000 0.01907 0.02355 = 0.01625 -0.00563 0.00436 -0.00458 O6A 4 0.302713 0.572863 0.190895 11.00000 0.01953 0.03075 = 0.02074 -0.00831 0.00700 -0.00351 O7A 4 0.318672 0.426115 0.156055 11.00000 0.02814 0.01678 = 0.01177 0.00062 0.00028 0.00173 O8A 4 0.288525 0.433232 0.233000 11.00000 0.02872 0.02843 = 0.01913 0.00556 0.00775 0.01404 O9A 4 0.357009 0.347518 0.064903 11.00000 0.02651 0.02188 = 0.01990 0.00035 0.00347 0.01023 O10A 4 0.444132 0.430150 0.079874 11.00000 0.01943 0.02981 = 0.02903 -0.00176 0.00751 0.00649 O11A 4 0.136994 0.622527 0.181291 11.00000 0.02250 0.01571 = 0.02178 0.00023 0.00226 0.00010 O12A 4 0.056985 0.534594 0.176458 11.00000 0.02155 0.01793 = 0.03243 0.00034 0.00179 0.00031 N1A 3 0.294152 0.427736 -0.021393 11.00000 0.01946 0.00954 = 0.01434 -0.00376 0.00427 0.00215 N2A 3 0.377674 0.542828 0.011888 11.00000 0.02603 0.02591 = 0.01572 -0.00678 0.00605 -0.01074 N3A 3 0.134736 0.424323 0.245161 11.00000 0.02402 0.01957 = 0.01755 0.00369 0.00406 0.00058 N4A 3 0.198177 0.549743 0.274809 11.00000 0.02191 0.01964 = 0.01467 -0.00098 0.00100 0.00210 C1A 1 0.145005 0.390006 0.088520 11.00000 0.02112 0.01326 = 0.02037 -0.00497 0.00338 0.00136 C2A 1 0.072988 0.353085 0.059923 11.00000 0.02491 0.03233 = 0.02309 -0.00766 -0.00113 -0.00674 AFIX 13 H2A 2 0.089577 0.326585 0.031361 11.00000 -1.20000 AFIX 0 C3A 1 0.017178 0.410371 0.035421 11.00000 0.04039 0.05656 = 0.06408 0.01428 -0.02333 -0.01082 AFIX 33 H3A 2 0.044369 0.441521 0.015380 11.00000 -1.50000 H3B 2 -0.026769 0.389003 0.013091 11.00000 -1.50000 H3C 2 -0.001504 0.436966 0.062234 11.00000 -1.50000 AFIX 0 PART 1 C5A 1 0.072030 0.231777 0.085869 21.00000 0.02475 0.03199 = 0.05474 0.00051 0.00637 -0.01055 AFIX 43 H5A 2 0.110223 0.225171 0.065041 21.00000 -1.20000 AFIX 0 C6A 1 0.045359 0.177316 0.111453 21.00000 0.02572 0.05875 = 0.05304 0.00028 0.01318 -0.01346 AFIX 43 H6A 2 0.064201 0.131700 0.107598 21.00000 -1.20000 AFIX 0 C7A 1 -0.008547 0.188375 0.142681 21.00000 0.02937 0.06428 = 0.03122 -0.00697 0.01359 -0.00935 AFIX 43 H7A 2 -0.024234 0.149839 0.160723 21.00000 -1.20000 AFIX 0 C8A 1 -0.040071 0.250859 0.148929 21.00000 0.05209 0.02424 = 0.04290 -0.01170 0.00409 -0.01512 AFIX 43 H8A 2 -0.077161 0.256985 0.170630 21.00000 -1.20000 AFIX 0 C9A 1 -0.014713 0.307757 0.121084 21.00000 0.03573 0.06602 = 0.03866 -0.02238 0.01111 -0.01839 AFIX 43 H9A 2 -0.037332 0.352189 0.123559 21.00000 -1.20000 AFIX 66 PART 0 EADP C4A C5C C6C C7C C8C C9C C4A 1 0.038690 0.300828 0.092222 11.00000 0.03003 0.06496 = 0.04054 0.00761 -0.00783 -0.02830 PART 2 C5C 1 0.054293 0.230136 0.090575 -21.00000 0.03003 0.06496 = 0.04054 0.00761 -0.00783 -0.02830 AFIX 43 H5C 2 0.088279 0.213325 0.069200 -21.00000 -1.20000 AFIX 65 C6C 1 0.020171 0.184041 0.120203 -21.00000 0.03003 0.06496 = 0.04054 0.00761 -0.00783 -0.02830 AFIX 43 H6C 2 0.030835 0.135726 0.119077 -21.00000 -1.20000 AFIX 65 C7C 1 -0.029556 0.208637 0.151478 -21.00000 0.03003 0.06496 = 0.04054 0.00761 -0.00783 -0.02830 AFIX 43 H7C 2 -0.052877 0.177133 0.171727 -21.00000 -1.20000 AFIX 65 C8C 1 -0.045159 0.279329 0.153126 -21.00000 0.03003 0.06496 = 0.04054 0.00761 -0.00783 -0.02830 AFIX 43 H8C 2 -0.079145 0.296139 0.174501 -21.00000 -1.20000 AFIX 65 C9C 1 -0.011037 0.325425 0.123498 -21.00000 0.03003 0.06496 = 0.04054 0.00761 -0.00783 -0.02830 AFIX 43 H9C 2 -0.021702 0.373740 0.124624 -21.00000 -1.20000 AFIX 0 PART 0 C10A 1 0.187919 0.569066 0.059117 11.00000 0.01479 0.01836 = 0.01583 -0.00068 -0.00034 -0.00015 C11A 1 0.137602 0.634136 0.051857 11.00000 0.02332 0.02152 = 0.01947 0.00218 0.00757 0.00577 AFIX 13 H11A 2 0.128039 0.648964 0.086219 11.00000 -1.20000 AFIX 0 C12A 1 0.059768 0.614398 0.019999 11.00000 0.02369 0.02549 = 0.03300 0.00352 0.00776 0.00449 AFIX 137 H12A 2 0.067380 0.599662 -0.014012 11.00000 -1.50000 H12B 2 0.025128 0.654665 0.016920 11.00000 -1.50000 H12C 2 0.036864 0.576207 0.036652 11.00000 -1.50000 AFIX 0 C13A 1 0.180594 0.692277 0.030694 11.00000 0.02531 0.01637 = 0.02138 0.00078 0.00399 0.00720 C14A 1 0.147859 0.732676 -0.010475 11.00000 0.02634 0.02521 = 0.03278 0.00931 -0.00151 0.00268 AFIX 43 H14A 2 0.096773 0.723046 -0.027339 11.00000 -1.20000 AFIX 0 C15A 1 0.188962 0.787273 -0.027452 11.00000 0.03959 0.02723 = 0.04659 0.01381 0.00306 -0.00130 AFIX 43 H15A 2 0.165492 0.814800 -0.055508 11.00000 -1.20000 AFIX 0 C16A 1 0.263924 0.801695 -0.003656 11.00000 0.03498 0.02136 = 0.05477 0.00617 0.01443 0.00096 AFIX 43 H16A 2 0.291566 0.839495 -0.014782 11.00000 -1.20000 AFIX 0 C17A 1 0.297485 0.760742 0.036044 11.00000 0.02659 0.02785 = 0.05385 0.00262 0.00064 -0.00255 AFIX 43 H17A 2 0.349384 0.769219 0.051835 11.00000 -1.20000 AFIX 0 C18A 1 0.256747 0.707452 0.053265 11.00000 0.03223 0.02676 = 0.03116 0.00406 -0.00591 -0.00135 AFIX 43 H18A 2 0.280924 0.680161 0.081254 11.00000 -1.20000 AFIX 0 C19A 1 0.357984 0.583355 0.167798 11.00000 0.01776 0.01636 = 0.01632 -0.00783 0.00155 -0.00117 C21A 1 0.470564 0.665577 0.161666 11.00000 0.02734 0.03086 = 0.03268 -0.00380 -0.00135 -0.01670 AFIX 137 H21A 2 0.491892 0.631916 0.140210 11.00000 -1.50000 H21B 2 0.512875 0.691025 0.182610 11.00000 -1.50000 H21C 2 0.437043 0.698345 0.139989 11.00000 -1.50000 AFIX 0 C20A 1 0.424062 0.627660 0.195929 11.00000 0.02478 0.03801 = 0.02539 -0.01523 0.00541 -0.01600 AFIX 13 H20A 2 0.398260 0.665134 0.212881 11.00000 -1.20000 AFIX 0 PART 1 EADP C22A C23A C24A C25A C26A C27A C22A 1 0.469261 0.591242 0.235980 10.50000 0.01772 0.02035 = 0.02233 0.00031 -0.00605 0.00232 C23A 1 0.484402 0.519388 0.232664 10.50000 0.01772 0.02035 = 0.02233 0.00031 -0.00605 0.00232 AFIX 43 H23A 2 0.463864 0.494531 0.202543 10.50000 -1.20000 AFIX 0 C24A 1 0.528104 0.485719 0.272258 10.50000 0.01772 0.02035 = 0.02233 0.00031 -0.00605 0.00232 AFIX 43 H24A 2 0.537055 0.437377 0.269001 10.50000 -1.20000 AFIX 0 C25A 1 0.559732 0.518064 0.316469 10.50000 0.01772 0.02035 = 0.02233 0.00031 -0.00605 0.00232 AFIX 43 H25A 2 0.591343 0.493085 0.342977 10.50000 -1.20000 AFIX 0 C26A 1 0.544812 0.588465 0.322037 10.50000 0.01772 0.02035 = 0.02233 0.00031 -0.00605 0.00232 AFIX 43 H26A 2 0.564590 0.611607 0.353060 10.50000 -1.20000 AFIX 0 C27A 1 0.500657 0.624985 0.281855 10.50000 0.01772 0.02035 = 0.02233 0.00031 -0.00605 0.00232 AFIX 43 H27A 2 0.491686 0.673249 0.285529 10.50000 -1.20000 AFIX 66 PART 2 EADP C22C C23C C24C C25C C26C C27C C22C 1 0.484247 0.564245 0.228741 10.50000 0.04861 0.09627 = 0.07086 0.01991 -0.01183 -0.00994 C23C 1 0.516755 0.513484 0.201905 10.50000 0.04861 0.09627 = 0.07086 0.01991 -0.01183 -0.00994 AFIX 43 H23C 2 0.504458 0.512025 0.165752 10.50000 -1.20000 AFIX 65 C24C 1 0.567256 0.464857 0.227966 10.50000 0.04861 0.09627 = 0.07086 0.01991 -0.01183 -0.00994 AFIX 43 H24C 2 0.589474 0.430164 0.209625 10.50000 -1.20000 AFIX 65 C25C 1 0.585249 0.466991 0.280863 10.50000 0.04861 0.09627 = 0.07086 0.01991 -0.01183 -0.00994 AFIX 43 H25C 2 0.619764 0.433756 0.298675 10.50000 -1.20000 AFIX 65 C26C 1 0.552741 0.517751 0.307700 10.50000 0.04861 0.09627 = 0.07086 0.01991 -0.01183 -0.00994 AFIX 43 H26C 2 0.565039 0.519209 0.343853 10.50000 -1.20000 AFIX 65 C27C 1 0.502240 0.566379 0.281639 10.50000 0.04861 0.09627 = 0.07086 0.01991 -0.01183 -0.00994 AFIX 43 H27C 2 0.480023 0.601072 0.299981 10.50000 -1.20000 AFIX 0 PART 0 C28A 1 0.326916 0.406856 0.201908 11.00000 0.02008 0.02185 = 0.01740 -0.00068 0.00219 -0.00093 C29A 1 0.382371 0.347851 0.222919 11.00000 0.01602 0.02126 = 0.01653 -0.00066 -0.00081 0.00639 AFIX 13 H29A 2 0.412141 0.363239 0.256512 11.00000 -1.20000 AFIX 0 C30A 1 0.440827 0.328086 0.188384 11.00000 0.02501 0.03060 = 0.02813 0.00387 0.00694 0.00748 AFIX 137 H30A 2 0.413783 0.304729 0.157727 11.00000 -1.50000 H30B 2 0.479895 0.296761 0.206878 11.00000 -1.50000 H30C 2 0.466007 0.370187 0.178570 11.00000 -1.50000 AFIX 0 C31A 1 0.333278 0.285599 0.232458 11.00000 0.01961 0.02127 = 0.02380 0.00052 0.00191 0.00719 C32A 1 0.273333 0.262921 0.194582 11.00000 0.03175 0.03260 = 0.04519 0.00483 -0.00673 0.00022 AFIX 43 H32A 2 0.262477 0.286578 0.162839 11.00000 -1.20000 AFIX 0 C33A 1 0.229590 0.205403 0.203660 11.00000 0.02981 0.03570 = 0.07472 0.00191 -0.00802 -0.00305 AFIX 43 H33A 2 0.188563 0.190119 0.178016 11.00000 -1.20000 AFIX 0 C34A 1 0.245046 0.170620 0.249142 11.00000 0.03075 0.02467 = 0.08042 0.00266 0.02104 0.00125 AFIX 43 H34A 2 0.214678 0.131513 0.254875 11.00000 -1.20000 AFIX 0 C35A 1 0.304710 0.192224 0.286760 11.00000 0.04800 0.02912 = 0.04485 0.00969 0.01955 0.00660 AFIX 43 H35A 2 0.315459 0.167755 0.318170 11.00000 -1.20000 AFIX 0 C36A 1 0.349205 0.250002 0.278626 11.00000 0.03569 0.02244 = 0.02903 0.00402 0.00980 0.01063 AFIX 43 H36A 2 0.390135 0.264936 0.304469 11.00000 -1.20000 AFIX 0 C37A 1 0.425919 0.368935 0.068025 11.00000 0.02318 0.03364 = 0.01890 0.00224 0.00911 0.01217 C38A 1 0.485888 0.318708 0.052756 11.00000 0.03239 0.02888 = 0.02910 0.00786 0.01329 0.01698 AFIX 13 H38A 2 0.465678 0.270231 0.053665 11.00000 -1.20000 AFIX 0 C39A 1 0.563199 0.323329 0.089412 11.00000 0.03767 0.07674 = 0.03056 0.01254 0.01044 0.03141 AFIX 137 H39A 2 0.601313 0.293659 0.076987 11.00000 -1.50000 H39B 2 0.556329 0.307733 0.123378 11.00000 -1.50000 H39C 2 0.581398 0.371549 0.091315 11.00000 -1.50000 AFIX 0 C40A 1 0.492787 0.336474 -0.002460 11.00000 0.02502 0.02773 = 0.02513 0.00303 0.00948 0.01561 C41A 1 0.449356 0.299562 -0.042606 11.00000 0.02676 0.02566 = 0.03856 -0.00004 0.00671 0.01147 AFIX 43 H41A 2 0.415432 0.263917 -0.035375 11.00000 -1.20000 AFIX 0 C42A 1 0.454844 0.313945 -0.092573 11.00000 0.03523 0.04575 = 0.02743 -0.00355 0.00073 0.01396 AFIX 43 H42A 2 0.425883 0.287506 -0.119394 11.00000 -1.20000 AFIX 0 C43A 1 0.502415 0.366747 -0.103583 11.00000 0.03318 0.06256 = 0.02913 0.00801 0.01208 0.02227 AFIX 43 H43A 2 0.506082 0.376823 -0.138008 11.00000 -1.20000 AFIX 0 C44A 1 0.545002 0.405229 -0.064297 11.00000 0.03615 0.04102 = 0.04618 0.01260 0.01857 0.00382 AFIX 43 H44A 2 0.577554 0.441758 -0.071917 11.00000 -1.20000 AFIX 0 C45A 1 0.540011 0.390276 -0.013634 11.00000 0.02746 0.04221 = 0.02845 0.00131 0.00496 0.00252 AFIX 43 H45A 2 0.568852 0.416836 0.013166 11.00000 -1.20000 AFIX 0 C46A 1 0.069948 0.598313 0.182117 11.00000 0.01842 0.02157 = 0.01376 0.00370 0.00153 0.00491 C47A 1 0.006228 0.648036 0.192113 11.00000 0.02945 0.02998 = 0.02280 -0.00241 0.00557 0.01113 AFIX 13 H47A 2 0.031813 0.689568 0.210287 11.00000 -1.20000 AFIX 0 C48A 1 -0.043305 0.614644 0.226660 11.00000 0.04677 0.08652 = 0.04043 0.02588 0.02327 0.03539 AFIX 137 H48A 2 -0.084001 0.647088 0.232279 11.00000 -1.50000 H48B 2 -0.011105 0.603060 0.259420 11.00000 -1.50000 H48C 2 -0.066865 0.572175 0.210640 11.00000 -1.50000 AFIX 0 C49A 1 -0.039882 0.672915 0.141495 11.00000 0.02289 0.02397 = 0.02240 -0.00022 0.00361 0.01325 C50A 1 -0.013036 0.729717 0.117009 11.00000 0.02945 0.02199 = 0.03424 0.00111 0.00307 0.00526 AFIX 43 H50A 2 0.033249 0.752409 0.132230 11.00000 -1.20000 AFIX 0 C51A 1 -0.053094 0.753398 0.070766 11.00000 0.05155 0.02937 = 0.03679 0.00852 0.01236 0.01365 AFIX 43 H51A 2 -0.034321 0.792241 0.054578 11.00000 -1.20000 AFIX 0 C52A 1 -0.119974 0.720767 0.048270 11.00000 0.04655 0.04271 = 0.02543 0.00064 -0.00098 0.02245 AFIX 43 H52A 2 -0.147292 0.736868 0.016486 11.00000 -1.20000 AFIX 0 C53A 1 -0.147270 0.664599 0.071989 11.00000 0.03265 0.04368 = 0.04444 -0.01155 -0.00624 0.00691 AFIX 43 H53A 2 -0.193752 0.642263 0.056715 11.00000 -1.20000 AFIX 0 C54A 1 -0.106799 0.640653 0.118234 11.00000 0.03284 0.02477 = 0.04099 -0.00066 -0.00026 -0.00027 AFIX 43 H54A 2 -0.125541 0.601460 0.134046 11.00000 -1.20000 AFIX 0 C55A 1 0.253727 0.371290 -0.038134 11.00000 0.02081 0.01382 = 0.01979 -0.00421 0.00575 0.00132 AFIX 43 H55A 2 0.230564 0.345135 -0.014526 11.00000 -1.20000 AFIX 0 C56A 1 0.243677 0.348588 -0.088813 11.00000 0.02199 0.01722 = 0.02200 -0.01039 0.00209 -0.00407 AFIX 43 H56A 2 0.215125 0.307536 -0.099008 11.00000 -1.20000 AFIX 0 C57A 1 0.275644 0.386472 -0.123489 11.00000 0.02282 0.02242 = 0.01611 -0.00853 0.00034 -0.00232 AFIX 43 H57A 2 0.269181 0.372005 -0.158075 11.00000 -1.20000 AFIX 0 C58A 1 0.317851 0.446574 -0.107654 11.00000 0.01271 0.02137 = 0.01951 -0.00626 0.00241 0.00095 C59A 1 0.326106 0.465378 -0.055675 11.00000 0.01682 0.01513 = 0.01427 -0.00430 0.00351 0.00618 C60A 1 0.369162 0.525923 -0.037412 11.00000 0.01992 0.03056 = 0.01760 -0.00270 0.01282 -0.00771 C61A 1 0.351610 0.489002 -0.142022 11.00000 0.02209 0.02591 = 0.01435 -0.00332 0.00440 0.00013 AFIX 43 H61A 2 0.343871 0.477426 -0.177217 11.00000 -1.20000 AFIX 0 C62A 1 0.394103 0.544981 -0.125248 11.00000 0.02197 0.02418 = 0.01848 0.00297 0.00473 -0.00286 AFIX 43 H62A 2 0.417752 0.571321 -0.148519 11.00000 -1.20000 AFIX 0 C63A 1 0.404377 0.565668 -0.072761 11.00000 0.02291 0.02492 = 0.02221 -0.00471 0.00904 -0.00525 C64A 1 0.446034 0.624714 -0.055094 11.00000 0.04816 0.03783 = 0.02965 -0.01383 0.01747 -0.02203 AFIX 43 H64A 2 0.470497 0.651966 -0.077450 11.00000 -1.20000 AFIX 0 C65A 1 0.451255 0.642988 -0.004916 11.00000 0.06700 0.04617 = 0.03500 -0.01997 0.02421 -0.04229 AFIX 43 H65A 2 0.478069 0.683890 0.007899 11.00000 -1.20000 AFIX 0 C66A 1 0.416061 0.599938 0.027455 11.00000 0.04869 0.03971 = 0.02504 -0.01506 0.01554 -0.02722 AFIX 43 H66A 2 0.420275 0.612816 0.062265 11.00000 -1.20000 AFIX 0 C67A 1 0.108251 0.361388 0.232066 11.00000 0.04555 0.02672 = 0.02401 0.00108 0.00765 -0.00874 AFIX 43 H67A 2 0.107952 0.346636 0.197988 11.00000 -1.20000 AFIX 0 C68A 1 0.080516 0.314983 0.265471 11.00000 0.06450 0.03354 = 0.03372 0.00314 0.01080 -0.02425 AFIX 43 H68A 2 0.062932 0.269947 0.254368 11.00000 -1.20000 AFIX 0 C69A 1 0.079473 0.336167 0.314127 11.00000 0.06013 0.03385 = 0.03157 0.01212 0.01053 -0.01558 AFIX 43 H69A 2 0.060170 0.306188 0.337345 11.00000 -1.20000 AFIX 0 C70A 1 0.106894 0.402129 0.329727 11.00000 0.03172 0.03303 = 0.01893 0.00756 0.00415 -0.00044 C71A 1 0.135122 0.444665 0.293818 11.00000 0.02856 0.02047 = 0.01424 -0.00311 0.00570 0.00057 C72A 1 0.168773 0.511290 0.309580 11.00000 0.01761 0.01922 = 0.01976 0.00047 0.00277 0.00473 C73A 1 0.109569 0.426625 0.380531 11.00000 0.04314 0.04325 = 0.02161 0.00653 0.00881 -0.00193 AFIX 43 H73A 2 0.089933 0.398119 0.404476 11.00000 -1.20000 AFIX 0 C74A 1 0.139267 0.489152 0.395235 11.00000 0.03795 0.04542 = 0.01718 0.00156 0.00923 0.00551 AFIX 43 H74A 2 0.140060 0.504268 0.429283 11.00000 -1.20000 AFIX 0 C75A 1 0.169792 0.533386 0.360206 11.00000 0.02445 0.03095 = 0.01669 0.00027 0.00177 0.00474 C76A 1 0.202612 0.598853 0.373729 11.00000 0.03124 0.03590 = 0.01582 -0.00608 0.00039 0.01336 AFIX 43 H76A 2 0.204057 0.616327 0.407246 11.00000 -1.20000 AFIX 0 C77A 1 0.232490 0.637374 0.338478 11.00000 0.03587 0.02322 = 0.01811 -0.00646 -0.00344 0.00582 AFIX 43 H77A 2 0.254986 0.681528 0.347421 11.00000 -1.20000 AFIX 0 C78A 1 0.229577 0.611025 0.288996 11.00000 0.02531 0.01429 = 0.01887 -0.00195 -0.00170 0.00089 AFIX 43 H78A 2 0.250770 0.637920 0.264853 11.00000 -1.20000 AFIX 0 TB1B 5 0.803125 0.016402 0.313530 11.00000 0.01917 0.01607 = 0.01360 0.00193 0.00529 0.00234 TB2B 5 0.706790 -0.034601 0.428911 11.00000 0.02067 0.01464 = 0.01015 0.00045 0.00312 0.00022 O1B 4 0.858341 -0.084567 0.351886 11.00000 0.02396 0.01785 = 0.01571 0.00277 0.00112 0.00604 O2B 4 0.812952 -0.105793 0.423897 11.00000 0.01964 0.01913 = 0.02008 0.00360 0.00340 0.00111 O3B 4 0.696094 -0.053394 0.342247 11.00000 0.01886 0.01939 = 0.01330 -0.00049 0.00249 -0.00012 O4B 4 0.703915 -0.056199 0.261127 11.00000 0.02405 0.02991 = 0.01066 0.00017 0.00373 -0.00194 O5B 4 0.697577 0.087793 0.317503 11.00000 0.02669 0.01620 = 0.01921 0.00388 0.00729 0.00353 O6B 4 0.646121 0.063935 0.386710 11.00000 0.02826 0.01999 = 0.01597 0.00516 0.00657 0.00913 O7B 4 0.813664 0.037609 0.401282 11.00000 0.02277 0.01888 = 0.01210 -0.00114 0.00166 0.00050 O8B 4 0.810383 0.026298 0.482604 11.00000 0.02853 0.02947 = 0.01599 0.00052 0.00200 -0.00798 O10B 4 0.863121 0.134175 0.324806 11.00000 0.03416 0.01983 = 0.03137 0.00175 0.01557 0.00712 O9B 4 0.939967 0.044750 0.325840 11.00000 0.02850 0.01603 = 0.03785 -0.00476 0.01111 0.00158 O11B 4 0.577628 -0.078010 0.435357 11.00000 0.02424 0.02027 = 0.02855 -0.00135 0.00484 -0.00342 O12B 4 0.657117 -0.157211 0.416916 11.00000 0.02485 0.02129 = 0.01754 -0.00291 0.00601 -0.00582 N1B 3 0.861816 -0.041867 0.240483 11.00000 0.01946 0.02364 = 0.01839 -0.00009 0.00618 0.00009 N2B 3 0.786843 0.082224 0.227488 11.00000 0.02799 0.02685 = 0.02389 0.00926 0.00967 0.00207 N3B 3 0.717626 -0.094404 0.515737 11.00000 0.02004 0.01910 = 0.01275 0.00114 0.00007 -0.00248 N4B 3 0.655436 0.034929 0.498638 11.00000 0.02180 0.02115 = 0.01398 -0.00328 0.00234 0.00154 C1B 1 0.862320 -0.111538 0.395252 11.00000 0.01883 0.01163 = 0.02001 0.00006 0.00292 0.00226 C2B 1 0.936702 -0.150337 0.417956 11.00000 0.02338 0.02376 = 0.02175 0.00741 0.00202 0.00599 AFIX 13 H2B 2 0.921256 -0.190681 0.437629 11.00000 -1.20000 AFIX 0 C3B 1 0.984184 -0.101363 0.456366 11.00000 0.02752 0.05507 = 0.02479 -0.00339 0.00421 0.00426 AFIX 137 H3D 2 0.999171 -0.060372 0.438529 11.00000 -1.50000 H3E 2 1.030673 -0.125459 0.473420 11.00000 -1.50000 H3F 2 0.953153 -0.086855 0.481776 11.00000 -1.50000 AFIX 0 C4B 1 0.982636 -0.179270 0.379297 11.00000 0.02256 0.03160 = 0.02802 -0.00144 -0.00435 0.00956 C5B 1 0.987705 -0.250122 0.372974 11.00000 0.03890 0.03543 = 0.05206 -0.00523 -0.00634 0.01395 AFIX 43 H5B 2 0.959023 -0.279888 0.391214 11.00000 -1.20000 AFIX 0 C6B 1 1.033146 -0.279380 0.340966 11.00000 0.06028 0.04809 = 0.05981 -0.02014 -0.01188 0.03202 AFIX 43 H6B 2 1.035891 -0.328423 0.337627 11.00000 -1.20000 AFIX 0 C7B 1 1.074340 -0.236566 0.314008 11.00000 0.03732 0.08253 = 0.04113 -0.02207 -0.00543 0.03154 AFIX 43 H7B 2 1.106712 -0.255939 0.292513 11.00000 -1.20000 AFIX 0 C8B 1 1.068408 -0.165835 0.318342 11.00000 0.02780 0.07728 = 0.03162 -0.01188 0.00535 0.00857 AFIX 43 H8B 2 1.094923 -0.136390 0.298493 11.00000 -1.20000 AFIX 0 C9B 1 1.023815 -0.136487 0.351615 11.00000 0.03111 0.03648 = 0.03485 -0.00242 0.00719 0.00857 AFIX 43 H9B 2 1.021710 -0.087453 0.355260 11.00000 -1.20000 AFIX 0 C10B 1 0.669770 -0.073301 0.296658 11.00000 0.02244 0.01709 = 0.01121 0.00048 0.00435 0.00513 C11B 1 0.595408 -0.114567 0.287418 11.00000 0.02365 0.01708 = 0.01678 -0.00007 0.00021 -0.00132 AFIX 13 H11B 2 0.591767 -0.140817 0.319326 11.00000 -1.20000 AFIX 0 C12B 1 0.593302 -0.167225 0.244264 11.00000 0.02934 0.02415 = 0.02712 -0.00955 -0.00291 0.00518 AFIX 137 H12D 2 0.597430 -0.142761 0.212569 11.00000 -1.50000 H12E 2 0.544509 -0.193022 0.239852 11.00000 -1.50000 H12F 2 0.636616 -0.199670 0.252691 11.00000 -1.50000 AFIX 0 C13B 1 0.526989 -0.063747 0.277329 11.00000 0.01835 0.02125 = 0.02052 -0.00338 0.00275 -0.00417 C14B 1 0.513522 -0.023258 0.233747 11.00000 0.02136 0.03085 = 0.02500 0.00280 0.00406 0.00248 AFIX 43 H14B 2 0.547792 -0.026480 0.209877 11.00000 -1.20000 AFIX 0 C15B 1 0.451526 0.021674 0.224131 11.00000 0.02453 0.02700 = 0.03967 0.00116 -0.00419 0.00539 AFIX 43 H15B 2 0.443524 0.049294 0.194112 11.00000 -1.20000 AFIX 0 C16B 1 0.400868 0.026181 0.258747 11.00000 0.01921 0.03128 = 0.05728 -0.01529 -0.00056 0.00430 AFIX 43 H16B 2 0.357182 0.055979 0.252064 11.00000 -1.20000 AFIX 0 C17B 1 0.414450 -0.013124 0.303184 11.00000 0.02611 0.03714 = 0.04007 -0.01462 0.01114 0.00076 AFIX 43 H17B 2 0.380568 -0.009236 0.327254 11.00000 -1.20000 AFIX 0 C18B 1 0.476904 -0.057853 0.312637 11.00000 0.02795 0.02632 = 0.02572 -0.00617 0.00825 -0.00362 AFIX 43 H18B 2 0.485782 -0.084557 0.343092 11.00000 -1.20000 AFIX 0 C19B 1 0.644458 0.091028 0.343308 11.00000 0.02078 0.01359 = 0.01632 -0.00162 0.00162 0.00373 C20B 1 0.569084 0.127635 0.319396 11.00000 0.02141 0.01633 = 0.01948 0.00395 0.00331 0.00431 AFIX 13 H20B 2 0.527879 0.091214 0.315265 11.00000 -1.20000 AFIX 0 C21B 1 0.570964 0.155922 0.266223 11.00000 0.03257 0.02865 = 0.02112 0.00578 0.00307 0.00866 AFIX 137 H21D 2 0.587681 0.119189 0.245071 11.00000 -1.50000 H21E 2 0.607225 0.194957 0.268555 11.00000 -1.50000 H21F 2 0.519195 0.171827 0.250821 11.00000 -1.50000 AFIX 0 C22B 1 0.544037 0.183242 0.353848 11.00000 0.02027 0.01728 = 0.02217 0.00322 0.00234 0.00666 C23B 1 0.569980 0.251462 0.352933 11.00000 0.04158 0.02178 = 0.04585 -0.00515 0.01218 0.00274 AFIX 43 H23B 2 0.606713 0.263050 0.331962 11.00000 -1.20000 AFIX 0 C24B 1 0.542846 0.303819 0.382525 11.00000 0.05841 0.02281 = 0.05107 -0.01037 0.00382 0.00840 AFIX 43 H24B 2 0.561383 0.350090 0.381581 11.00000 -1.20000 AFIX 0 C25B 1 0.489459 0.287342 0.412679 11.00000 0.06061 0.04239 = 0.02515 -0.00779 0.00554 0.02960 AFIX 43 H25B 2 0.470257 0.322356 0.432325 11.00000 -1.20000 AFIX 0 C26B 1 0.463781 0.219742 0.414355 11.00000 0.05468 0.05442 = 0.02795 0.00786 0.01744 0.02891 AFIX 43 H26B 2 0.426865 0.208483 0.435271 11.00000 -1.20000 AFIX 0 C27B 1 0.491461 0.167607 0.385625 11.00000 0.03825 0.03426 = 0.02491 0.00968 0.01362 0.01552 AFIX 43 H27B 2 0.474159 0.121123 0.387865 11.00000 -1.20000 AFIX 0 C28B 1 0.837658 0.055259 0.447491 11.00000 0.01994 0.01649 = 0.02327 -0.00008 0.00050 -0.00078 C29B 1 0.895062 0.113971 0.460079 11.00000 0.02796 0.02889 = 0.02727 -0.00413 0.00494 -0.01411 AFIX 13 H29B 2 0.916902 0.125712 0.428849 11.00000 -1.20000 AFIX 0 C30B 1 0.960669 0.090851 0.501742 11.00000 0.03573 0.03776 = 0.05265 0.00123 -0.00255 -0.01099 AFIX 137 H30D 2 0.987268 0.051050 0.489664 11.00000 -1.50000 H30E 2 0.939675 0.077409 0.532121 11.00000 -1.50000 H30F 2 0.997312 0.129205 0.510270 11.00000 -1.50000 AFIX 0 C31B 1 0.848807 0.176451 0.474125 11.00000 0.03143 0.02415 = 0.02244 -0.00152 0.00449 -0.01244 C32B 1 0.861666 0.205754 0.522585 11.00000 0.04894 0.03653 = 0.02382 -0.00703 0.00530 -0.01223 AFIX 43 H32B 2 0.901670 0.187804 0.547843 11.00000 -1.20000 AFIX 0 C33B 1 0.817334 0.260437 0.534613 11.00000 0.07506 0.04053 = 0.03050 -0.01274 0.02176 -0.01185 AFIX 43 H33B 2 0.827470 0.280197 0.567789 11.00000 -1.20000 AFIX 0 C34B 1 0.759001 0.286211 0.499018 11.00000 0.06041 0.02861 = 0.06941 -0.00752 0.02569 0.00237 AFIX 43 H34B 2 0.727503 0.322983 0.507575 11.00000 -1.20000 AFIX 0 C35B 1 0.745887 0.258242 0.449978 11.00000 0.05341 0.02880 = 0.05659 0.00118 -0.00201 -0.00022 AFIX 43 H35B 2 0.705852 0.276469 0.424870 11.00000 -1.20000 AFIX 0 C36B 1 0.791280 0.203759 0.437776 11.00000 0.04822 0.02661 = 0.02856 -0.00249 0.00159 -0.00249 AFIX 43 H36B 2 0.782596 0.185254 0.404199 11.00000 -1.20000 AFIX 0 C37B 1 0.930366 0.109357 0.325551 11.00000 0.03388 0.01678 = 0.03138 -0.00410 0.01664 0.00086 C38B 1 0.998110 0.158494 0.325350 11.00000 0.04046 0.02196 = 0.06424 -0.00756 0.03417 -0.01020 AFIX 13 H38B 2 0.978314 0.203476 0.309387 11.00000 -1.20000 AFIX 0 C39B 1 1.054970 0.126589 0.293865 11.00000 0.04605 0.03466 = 0.05686 -0.00622 0.03141 -0.00490 AFIX 137 H39D 2 1.069898 0.079991 0.306794 11.00000 -1.50000 H39E 2 1.101072 0.155972 0.296710 11.00000 -1.50000 H39F 2 1.030157 0.123483 0.258034 11.00000 -1.50000 AFIX 0 PART 1 EADP C40B C41B C42B C43B C44B C45B C40B 1 1.039330 0.173011 0.384861 10.50000 0.03232 0.01839 = 0.03540 -0.00547 0.01253 -0.00500 C41B 1 1.095141 0.129848 0.410293 10.50000 0.03232 0.01839 = 0.03540 -0.00547 0.01253 -0.00500 AFIX 43 H41B 2 1.109370 0.089256 0.393840 10.50000 -1.20000 AFIX 0 C42B 1 1.131498 0.144787 0.460237 10.50000 0.03232 0.01839 = 0.03540 -0.00547 0.01253 -0.00500 AFIX 43 H42B 2 1.169967 0.114243 0.477284 10.50000 -1.20000 AFIX 0 C43B 1 1.112009 0.202907 0.484540 10.50000 0.03232 0.01839 = 0.03540 -0.00547 0.01253 -0.00500 AFIX 43 H43B 2 1.137583 0.213804 0.518021 10.50000 -1.20000 AFIX 0 C44B 1 1.054038 0.245875 0.459394 10.50000 0.03232 0.01839 = 0.03540 -0.00547 0.01253 -0.00500 AFIX 43 H44B 2 1.039256 0.286131 0.475989 10.50000 -1.20000 AFIX 0 C45B 1 1.017631 0.230262 0.410154 10.50000 0.03232 0.01839 = 0.03540 -0.00547 0.01253 -0.00500 AFIX 43 H45B 2 0.977259 0.259401 0.393687 10.50000 -1.20000 AFIX 0 PART 2 EADP C40D C41D C42D C43D C44D C45D C40D 1 1.026198 0.180852 0.372876 10.50000 0.05685 0.03841 = 0.07146 -0.02523 0.03969 -0.02604 C41D 1 1.090305 0.149446 0.400160 10.50000 0.05685 0.03841 = 0.07146 -0.02523 0.03969 -0.02604 AFIX 43 H41D 2 1.113744 0.111990 0.385280 10.50000 -1.20000 AFIX 0 C42D 1 1.122298 0.171587 0.449963 10.50000 0.05685 0.03841 = 0.07146 -0.02523 0.03969 -0.02604 AFIX 43 H42D 2 1.166981 0.149193 0.467996 10.50000 -1.20000 AFIX 0 C43D 1 1.089088 0.225333 0.472415 10.50000 0.05685 0.03841 = 0.07146 -0.02523 0.03969 -0.02604 AFIX 43 H43D 2 1.110150 0.240447 0.505894 10.50000 -1.20000 AFIX 0 C44D 1 1.025752 0.256105 0.445665 10.50000 0.05685 0.03841 = 0.07146 -0.02523 0.03969 -0.02604 AFIX 43 H44D 2 1.002865 0.293541 0.460934 10.50000 -1.20000 AFIX 0 C45D 1 0.992428 0.235334 0.396570 10.50000 0.05685 0.03841 = 0.07146 -0.02523 0.03969 -0.02604 H45D 2 0.954094 0.258109 0.376179 10.50000 -1.20000 PART 0 C46B 1 0.595202 -0.141801 0.431873 11.00000 0.02188 0.02106 = 0.01292 -0.00143 0.00086 -0.00392 C47B 1 0.542079 -0.197211 0.447378 11.00000 0.02810 0.02460 = 0.01878 0.00148 0.00694 -0.00843 AFIX 13 H47B 2 0.527868 -0.182837 0.480646 11.00000 -1.20000 AFIX 0 C48B 1 0.582892 -0.267726 0.455305 11.00000 0.03208 0.03153 = 0.03135 0.01299 0.00068 -0.00755 AFIX 137 H48D 2 0.598734 -0.282478 0.423424 11.00000 -1.50000 H48E 2 0.547458 -0.302207 0.465522 11.00000 -1.50000 H48F 2 0.628586 -0.263589 0.482040 11.00000 -1.50000 AFIX 0 C49B 1 0.468355 -0.199037 0.407915 11.00000 0.02333 0.01727 = 0.02889 0.00144 0.00378 -0.00579 C50B 1 0.467829 -0.229013 0.360215 11.00000 0.03418 0.02600 = 0.03046 -0.00142 -0.00003 -0.00459 AFIX 43 H50B 2 0.512964 -0.250613 0.352368 11.00000 -1.20000 AFIX 0 C51B 1 0.399992 -0.226845 0.324105 11.00000 0.04938 0.03526 = 0.04040 0.00210 -0.01175 -0.01216 AFIX 43 H51B 2 0.399018 -0.247418 0.291571 11.00000 -1.20000 AFIX 0 C52B 1 0.334046 -0.195006 0.335204 11.00000 0.02999 0.03580 = 0.08162 0.01762 -0.01719 -0.01473 AFIX 43 H52B 2 0.288209 -0.193523 0.310383 11.00000 -1.20000 AFIX 0 C53B 1 0.335554 -0.165421 0.382717 11.00000 0.02454 0.03093 = 0.08741 0.01081 0.00913 -0.00513 AFIX 43 H53B 2 0.290652 -0.143422 0.390583 11.00000 -1.20000 AFIX 0 C54B 1 0.401895 -0.167821 0.418524 11.00000 0.03259 0.02506 = 0.05781 0.00068 0.01807 -0.00504 AFIX 43 H54B 2 0.402200 -0.147716 0.451140 11.00000 -1.20000 AFIX 0 C55B 1 0.897227 -0.101967 0.246201 11.00000 0.03132 0.03550 = 0.01903 0.00134 0.00332 0.00653 AFIX 43 H55B 2 0.898879 -0.125751 0.277632 11.00000 -1.20000 AFIX 0 C56B 1 0.933412 -0.133837 0.208161 11.00000 0.03914 0.03988 = 0.03546 0.00009 0.01260 0.01553 AFIX 43 H56B 2 0.960215 -0.176718 0.214198 11.00000 -1.20000 AFIX 0 C57B 1 0.927768 -0.099621 0.162181 11.00000 0.03905 0.04887 = 0.02196 -0.01185 0.00972 -0.00261 AFIX 43 H57B 2 0.949955 -0.119737 0.135493 11.00000 -1.20000 AFIX 0 C58B 1 0.889995 -0.036022 0.154386 11.00000 0.02613 0.04513 = 0.01733 -0.00347 0.00577 -0.00762 C59B 1 0.856849 -0.007906 0.194109 11.00000 0.02680 0.03760 = 0.00740 0.00094 -0.00063 -0.00560 C60B 1 0.816770 0.056488 0.187495 11.00000 0.01790 0.02701 = 0.01896 0.00531 0.00150 -0.00526 C61B 1 0.879281 -0.000056 0.106069 11.00000 0.03443 0.05058 = 0.01540 -0.00481 0.00920 -0.01266 AFIX 43 H61B 2 0.900339 -0.019267 0.078589 11.00000 -1.20000 AFIX 0 C62B 1 0.840192 0.059877 0.099350 11.00000 0.02788 0.05798 = 0.01689 0.00109 0.00388 -0.01868 AFIX 43 H62B 2 0.833198 0.081961 0.066973 11.00000 -1.20000 AFIX 0 C63B 1 0.808649 0.091437 0.140044 11.00000 0.02272 0.04373 = 0.02094 0.00597 0.00547 -0.01376 C64B 1 0.768450 0.153924 0.134847 11.00000 0.03451 0.04586 = 0.03064 0.02220 0.00481 -0.00597 AFIX 43 H64B 2 0.761059 0.178166 0.103302 11.00000 -1.20000 AFIX 0 C65B 1 0.739538 0.180384 0.175446 11.00000 0.04262 0.04319 = 0.04652 0.02989 0.01645 0.01033 AFIX 43 H65B 2 0.712729 0.223459 0.172654 11.00000 -1.20000 AFIX 0 C66B 1 0.750244 0.142678 0.221277 11.00000 0.04120 0.02945 = 0.04047 0.02162 0.01916 0.01331 AFIX 43 H66B 2 0.730208 0.161479 0.249303 11.00000 -1.20000 AFIX 0 C67B 1 0.750767 -0.156387 0.524488 11.00000 0.03054 0.02251 = 0.01951 0.00441 0.00249 0.00131 AFIX 43 H67B 2 0.774435 -0.176937 0.498625 11.00000 -1.20000 AFIX 0 C68B 1 0.752216 -0.192980 0.570752 11.00000 0.03725 0.02409 = 0.02585 0.00975 0.00100 0.00056 AFIX 43 H68B 2 0.775071 -0.237771 0.575418 11.00000 -1.20000 AFIX 0 C69B 1 0.720201 -0.162770 0.608522 11.00000 0.04046 0.03384 = 0.01786 0.00970 0.00251 -0.01012 AFIX 43 H69B 2 0.720311 -0.186602 0.639777 11.00000 -1.20000 AFIX 0 C70B 1 0.687238 -0.096658 0.601105 11.00000 0.02606 0.03538 = 0.01687 0.00186 0.00466 -0.00639 C71B 1 0.685777 -0.063993 0.553003 11.00000 0.02263 0.02409 = 0.01517 0.00319 0.00064 -0.00243 C72B 1 0.653536 0.004599 0.544356 11.00000 0.03125 0.01667 = 0.01326 -0.00762 0.00288 -0.00853 C73B 1 0.655067 -0.060572 0.639956 11.00000 0.03321 0.05033 = 0.01362 -0.00196 0.00691 -0.01308 AFIX 43 H73B 2 0.654777 -0.082599 0.671850 11.00000 -1.20000 AFIX 0 C74B 1 0.625304 0.003973 0.631925 11.00000 0.02828 0.04323 = 0.01929 -0.01037 0.01241 -0.01131 AFIX 43 H74B 2 0.604924 0.026852 0.658308 11.00000 -1.20000 AFIX 0 C75B 1 0.624117 0.038165 0.584319 11.00000 0.01753 0.03938 = 0.01549 -0.00727 0.00338 0.00135 C76B 1 0.598495 0.106766 0.575515 11.00000 0.02706 0.04085 = 0.02607 -0.01178 0.00758 0.00618 AFIX 43 H76B 2 0.577832 0.131209 0.601097 11.00000 -1.20000 AFIX 0 C77B 1 0.603117 0.138672 0.530236 11.00000 0.02880 0.02188 = 0.03298 -0.00735 0.00376 0.00799 AFIX 43 H77B 2 0.587854 0.185769 0.524526 11.00000 -1.20000 AFIX 0 C78B 1 0.630961 0.100196 0.492351 11.00000 0.02536 0.02530 = 0.02208 -0.00529 0.00645 0.00353 AFIX 43 H78B 2 0.632357 0.122034 0.460528 11.00000 -1.20000 AFIX 0 O1L 4 0.282826 0.229602 0.057402 11.00000 0.03183 0.03737 = 0.06551 0.01973 -0.01354 -0.00239 H1OL 2 0.311444 0.262818 0.059606 11.00000 -1.50000 O2L 4 0.390220 0.178632 0.098610 11.00000 0.02777 0.05041 = 0.06385 0.01385 -0.00054 0.00605 C1L 1 0.322696 0.176056 0.079059 11.00000 0.03746 0.04073 = 0.04685 0.01397 0.00226 0.00642 C2L 1 0.275225 0.108958 0.075524 11.00000 0.04034 0.04587 = 0.08372 0.03230 -0.01477 -0.00181 AFIX 13 H2L 2 0.220066 0.121252 0.076045 11.00000 -1.20000 AFIX 0 C3L 1 0.304133 0.061981 0.121171 11.00000 0.05786 0.05618 = 0.08790 0.04009 -0.01055 -0.00261 AFIX 137 H3LA 2 0.271543 0.020424 0.119417 11.00000 -1.50000 H3LB 2 0.301718 0.087191 0.152833 11.00000 -1.50000 H3LC 2 0.357657 0.048230 0.120508 11.00000 -1.50000 AFIX 66 EADP C4L C5L C6L C7L C8L C9L C4L 1 0.279586 0.070974 0.025334 11.00000 0.13449 0.06162 = 0.10211 0.00782 -0.04849 0.01734 C5L 1 0.341499 0.078740 -0.000392 11.00000 0.13449 0.06162 = 0.10211 0.00782 -0.04849 0.01734 AFIX 43 H5L 2 0.382962 0.108927 0.012736 11.00000 -1.20000 AFIX 65 C6L 1 0.342744 0.042338 -0.045327 11.00000 0.13449 0.06162 = 0.10211 0.00782 -0.04849 0.01734 AFIX 43 H6L 2 0.385058 0.047646 -0.062910 11.00000 -1.20000 AFIX 65 C7L 1 0.282076 -0.001830 -0.064536 11.00000 0.13449 0.06162 = 0.10211 0.00782 -0.04849 0.01734 AFIX 43 H7L 2 0.282928 -0.026709 -0.095248 11.00000 -1.20000 AFIX 65 C8L 1 0.220164 -0.009597 -0.038811 11.00000 0.13449 0.06162 = 0.10211 0.00782 -0.04849 0.01734 AFIX 43 H8L 2 0.178700 -0.039784 -0.051939 11.00000 -1.20000 AFIX 65 C9L 1 0.218918 0.026805 0.006125 11.00000 0.13449 0.06162 = 0.10211 0.00782 -0.04849 0.01734 AFIX 43 H9L 2 0.176603 0.021496 0.023707 11.00000 -1.20000 AFIX 0 O3L 4 0.175246 0.748348 0.161715 11.00000 0.04476 0.03177 = 0.05907 0.02035 -0.01319 -0.02193 H3OL 2 0.165523 0.714151 0.176306 11.00000 -1.50000 O4L 4 0.278907 0.744842 0.219461 11.00000 0.08080 0.04625 = 0.08109 0.02711 -0.04893 -0.03421 C10L 1 0.241273 0.772629 0.184591 11.00000 0.03217 0.02231 = 0.02885 0.00010 -0.00263 -0.00441 C11L 1 0.262230 0.840259 0.160729 11.00000 0.03719 0.02204 = 0.03456 -0.00406 0.01116 -0.00865 AFIX 13 H11L 2 0.261061 0.831042 0.123646 11.00000 -1.20000 AFIX 0 C12L 1 0.344757 0.862372 0.183418 11.00000 0.03042 0.02589 = 0.07481 -0.00625 0.01457 -0.00887 AFIX 137 H12G 2 0.380677 0.824775 0.179072 11.00000 -1.50000 H12H 2 0.347955 0.872355 0.219810 11.00000 -1.50000 H12I 2 0.358442 0.904134 0.165888 11.00000 -1.50000 AFIX 0 C13L 1 0.203140 0.896235 0.164546 11.00000 0.02914 0.01974 = 0.04406 0.00305 0.00876 -0.00772 C14L 1 0.151288 0.915660 0.121764 11.00000 0.03466 0.05053 = 0.05438 0.00402 0.00298 -0.00877 AFIX 43 H14L 2 0.152342 0.893946 0.089853 11.00000 -1.20000 AFIX 0 C15L 1 0.097008 0.967928 0.126080 11.00000 0.03132 0.07247 = 0.08560 0.01954 -0.00368 0.00440 AFIX 43 H15L 2 0.061794 0.982095 0.096690 11.00000 -1.20000 AFIX 0 C16L 1 0.094118 0.998930 0.172320 11.00000 0.04392 0.04908 = 0.09999 0.01377 0.02243 0.00594 AFIX 43 H16L 2 0.056718 1.033788 0.174942 11.00000 -1.20000 AFIX 0 C17L 1 0.145118 0.979269 0.214075 11.00000 0.04675 0.04265 = 0.07421 -0.00404 0.01772 0.00005 AFIX 43 H17L 2 0.143589 1.001013 0.245913 11.00000 -1.20000 AFIX 0 C18L 1 0.200084 0.927325 0.210972 11.00000 0.04358 0.02851 = 0.05321 -0.00136 0.01520 -0.00193 AFIX 43 H18L 2 0.235032 0.913568 0.240604 11.00000 -1.20000 AFIX 0 PART 1 O5L 4 0.862207 0.270476 0.326857 10.50000 0.01509 0.01188 = 0.06511 0.00442 0.00357 0.00419 H5OL 2 0.862432 0.228964 0.326718 10.50000 -1.50000 O6L 4 0.733436 0.270633 0.310413 10.50000 0.01885 0.02275 = 0.04281 0.00161 0.01732 0.00246 C19L 1 0.793028 0.301412 0.318189 10.50000 0.02748 0.01308 = 0.03539 -0.00156 0.01001 0.00358 C20L 1 0.801112 0.381525 0.319345 10.50000 0.07182 0.04192 = 0.05599 0.00735 0.00282 0.03201 AFIX 13 H20L 2 0.846781 0.393512 0.345860 10.50000 -1.20000 AFIX 0 C21L 1 0.731096 0.412765 0.335488 10.50000 0.11553 0.05585 = 0.11964 0.01274 0.06018 0.05845 AFIX 137 H21G 2 0.724375 0.460541 0.322760 10.50000 -1.50000 H21H 2 0.737678 0.412945 0.372790 10.50000 -1.50000 H21I 2 0.685408 0.385255 0.321480 10.50000 -1.50000 AFIX 0 C22L 1 0.820620 0.401580 0.267166 10.50000 0.04745 0.06946 = 0.09502 0.03135 0.01369 0.00054 C23L 1 0.889563 0.425269 0.259190 10.50000 0.04745 0.06946 = 0.09502 0.03135 0.01369 0.00054 AFIX 43 H23L 2 0.929533 0.432651 0.287606 10.50000 -1.20000 AFIX 0 C24L 1 0.903887 0.439263 0.210340 10.50000 0.04745 0.06946 = 0.09502 0.03135 0.01369 0.00054 AFIX 43 H24L 2 0.953416 0.455657 0.206166 10.50000 -1.20000 AFIX 0 C25L 1 0.848519 0.429942 0.168631 10.50000 0.04745 0.06946 = 0.09502 0.03135 0.01369 0.00054 AFIX 43 H25L 2 0.857762 0.445954 0.136476 10.50000 -1.20000 AFIX 0 C26L 1 0.779287 0.397949 0.171513 10.50000 0.04745 0.06946 = 0.09502 0.03135 0.01369 0.00054 AFIX 43 H26L 2 0.748287 0.375130 0.143593 10.50000 -1.20000 AFIX 0 C27L 1 0.755496 0.403834 0.230547 10.50000 0.04745 0.06946 = 0.09502 0.03135 0.01369 0.00054 AFIX 43 H27L 2 0.704300 0.408084 0.237221 10.50000 -1.20000 AFIX 0 PART 2 EADP c22k c23k c24k c25k c26k c27k O5K 4 0.789431 0.253592 0.306854 10.50000 0.09214 0.02194 = 0.05184 0.00172 0.01975 0.00318 H5OK 2 0.805761 0.215020 0.312969 10.50000 -1.50000 O6K 4 0.863367 0.276094 0.244920 10.50000 0.14584 0.05072 = 0.07851 0.01320 0.04651 0.01006 C19K 1 0.817843 0.293573 0.272838 10.50000 0.11625 0.02987 = 0.05215 0.00386 0.00681 0.01007 C20K 1 0.789234 0.371650 0.273126 10.50000 0.07182 0.04192 = 0.05599 0.00735 0.00282 0.03201 AFIX 13 H20K 2 0.734572 0.365756 0.278309 10.50000 -1.20000 AFIX 0 C21K 1 0.779009 0.388831 0.218218 10.50000 0.11553 0.05585 = 0.11964 0.01274 0.06018 0.05845 AFIX 137 H21J 2 0.731724 0.366845 0.200280 10.50000 -1.50000 H21K 2 0.823487 0.371692 0.204165 10.50000 -1.50000 H21L 2 0.775045 0.439337 0.213837 10.50000 -1.50000 AFIX 0 C22K 1 0.823429 0.399487 0.318835 10.50000 0.09776 0.06797 = 0.12466 -0.00845 -0.01965 0.02328 C23K 1 0.805948 0.392396 0.366536 10.50000 0.09776 0.06797 = 0.12466 -0.00845 -0.01965 0.02328 AFIX 43 H23K 2 0.761808 0.366486 0.371472 10.50000 -1.20000 AFIX 0 C24K 1 0.853092 0.423308 0.408029 10.50000 0.09776 0.06797 = 0.12466 -0.00845 -0.01965 0.02328 AFIX 43 H24K 2 0.840111 0.419804 0.441122 10.50000 -1.20000 AFIX 0 C25K 1 0.918355 0.458857 0.401058 10.50000 0.09776 0.06797 = 0.12466 -0.00845 -0.01965 0.02328 AFIX 43 H25K 2 0.952411 0.474789 0.430437 10.50000 -1.20000 AFIX 0 C26K 1 0.937000 0.472541 0.354567 10.50000 0.09776 0.06797 = 0.12466 -0.00845 -0.01965 0.02328 AFIX 43 H26K 2 0.978530 0.501931 0.349646 10.50000 -1.20000 AFIX 0 C27K 1 0.889691 0.439554 0.315627 10.50000 0.09776 0.06797 = 0.12466 -0.00845 -0.01965 0.02328 AFIX 43 H27K 2 0.902955 0.444142 0.282678 10.50000 -1.20000 AFIX 0 PART 0 O7L 4 0.466938 0.005845 0.454668 11.00000 0.02809 0.02992 = 0.05102 0.00737 0.01034 0.00393 H7OL 2 0.501066 -0.022364 0.454250 11.00000 -1.50000 O8L 4 0.447406 -0.052923 0.524164 11.00000 0.06697 0.03940 = 0.04248 0.01124 0.00769 0.01058 C28L 1 0.432000 -0.006426 0.493985 11.00000 0.03882 0.02701 = 0.03295 -0.00288 0.00291 -0.00152 C29L 1 0.366454 0.046271 0.494409 11.00000 0.05116 0.02494 = 0.03403 -0.00066 0.01047 0.00488 AFIX 13 H29L 2 0.385209 0.092871 0.485254 11.00000 -1.20000 AFIX 0 C30L 1 0.343409 0.051837 0.546672 11.00000 0.08102 0.05871 = 0.03863 -0.01049 0.01589 0.01510 AFIX 137 H30G 2 0.298768 0.082857 0.544777 11.00000 -1.50000 H30H 2 0.386743 0.070575 0.571046 11.00000 -1.50000 H30I 2 0.329845 0.005672 0.557915 11.00000 -1.50000 AFIX 0 C31L 1 0.301013 0.024529 0.452896 11.00000 0.03243 0.02874 = 0.03500 -0.00136 0.01406 0.00290 C32L 1 0.243931 -0.022858 0.460401 11.00000 0.04733 0.03190 = 0.04358 0.00881 0.01508 -0.00006 AFIX 43 H32L 2 0.243792 -0.040877 0.493599 11.00000 -1.20000 AFIX 0 C33L 1 0.187969 -0.044002 0.420851 11.00000 0.03585 0.03849 = 0.06220 0.00934 0.01171 -0.00369 AFIX 43 H33L 2 0.149694 -0.076084 0.427283 11.00000 -1.20000 AFIX 0 C34L 1 0.186198 -0.019768 0.372280 11.00000 0.03392 0.04520 = 0.05277 0.00423 0.00362 -0.00120 AFIX 43 H34L 2 0.147695 -0.035472 0.345141 11.00000 -1.20000 AFIX 0 C35L 1 0.241417 0.028022 0.363289 11.00000 0.03326 0.05282 = 0.04178 0.00927 0.01254 0.00603 AFIX 43 H35L 2 0.240449 0.046072 0.329980 11.00000 -1.20000 AFIX 0 C36L 1 0.298429 0.049424 0.403509 11.00000 0.02847 0.04593 = 0.04223 0.00555 0.01465 -0.00011 AFIX 43 H36L 2 0.336411 0.081778 0.397029 11.00000 -1.20000 AFIX 0 O9L 4 0.313722 0.239920 0.643874 11.00000 0.05729 0.05719 = 0.04137 0.02000 0.01069 -0.00241 H9OL 2 0.317881 0.271047 0.623937 11.00000 -1.50000 O10L 4 0.201381 0.217004 0.595777 11.00000 0.07663 0.05165 = 0.10314 0.03591 -0.02738 -0.01633 C37L 1 0.249979 0.203322 0.631781 11.00000 0.05654 0.02942 = 0.04744 0.00435 0.01321 0.01017 C38L 1 0.247714 0.141152 0.667177 11.00000 0.06868 0.02411 = 0.04559 0.00996 0.02305 0.01132 AFIX 13 H38L 2 0.291690 0.109843 0.663157 11.00000 -1.20000 AFIX 0 C39L 1 0.171933 0.099487 0.651399 11.00000 0.13265 0.03131 = 0.05902 -0.00213 0.00266 -0.02976 AFIX 137 H39J 2 0.168301 0.083494 0.616125 11.00000 -1.50000 H39K 2 0.127621 0.129325 0.654104 11.00000 -1.50000 H39L 2 0.171931 0.059282 0.673984 11.00000 -1.50000 AFIX 0 C40L 1 0.257735 0.162059 0.722934 11.00000 0.02987 0.02844 = 0.04345 -0.00093 0.01477 -0.00149 C41L 1 0.217773 0.217199 0.738524 11.00000 0.03023 0.02957 = 0.05058 -0.00631 0.00666 -0.00681 AFIX 43 H41L 2 0.185458 0.244603 0.713882 11.00000 -1.20000 AFIX 0 C42L 1 0.224243 0.233290 0.790222 11.00000 0.04075 0.03542 = 0.05982 -0.01808 0.02013 -0.01267 AFIX 43 H42L 2 0.196046 0.271169 0.800706 11.00000 -1.20000 AFIX 0 C43L 1 0.271359 0.194277 0.825719 11.00000 0.04123 0.06022 = 0.04397 -0.00626 0.01341 -0.01597 AFIX 43 H43L 2 0.275199 0.204849 0.860914 11.00000 -1.20000 AFIX 0 C44L 1 0.312865 0.140344 0.811025 11.00000 0.04749 0.07836 = 0.04502 0.01298 0.01384 0.00771 AFIX 43 H44L 2 0.346427 0.114223 0.835838 11.00000 -1.20000 AFIX 0 C45L 1 0.305882 0.123663 0.759463 11.00000 0.04913 0.05794 = 0.04865 0.01155 0.02071 0.01995 AFIX 43 H45L 2 0.334308 0.085729 0.749288 11.00000 -1.20000 AFIX 0 HKLF 4 REM mo_IBBTB203_0m_a_a.res in P2(1) REM R1 = 0.0394 for 49759 Fo > 4sig(Fo) and 0.0465 for all 54300 data REM 2228 parameters refined using 32 restraints END WGHT 0.0266 19.6146 REM Highest difference peak 2.556, deepest hole -1.745, 1-sigma level 0.119 Q1 1 0.2777 0.4460 0.0733 11.00000 0.05 2.56 Q2 1 0.2752 0.4899 0.0730 11.00000 0.05 2.49 Q3 1 0.2204 0.5328 0.1874 11.00000 0.05 2.32 Q4 1 0.1765 0.5406 0.1855 11.00000 0.05 2.22 Q5 1 0.6646 -0.0524 0.4241 11.00000 0.05 2.17 Q6 1 0.7408 -0.0095 0.4254 11.00000 0.05 2.15 Q7 1 0.8362 0.0358 0.3076 11.00000 0.05 2.04 Q8 1 0.8310 -0.0095 0.3144 11.00000 0.05 1.87 Q9 1 0.7740 -0.0147 0.3113 11.00000 0.05 1.82 Q10 1 0.6641 -0.0204 0.4216 11.00000 0.05 1.79 Q11 1 0.0870 0.4588 0.2957 11.00000 0.05 1.62 Q12 1 0.4242 0.5097 -0.0427 11.00000 0.05 1.46 Q13 1 0.1685 0.4815 0.1902 11.00000 0.05 1.45 Q14 1 0.9040 -0.0241 0.1961 11.00000 0.05 1.21 Q15 1 0.6009 -0.0760 0.5430 11.00000 0.05 1.18 Q16 1 0.6137 0.0148 0.5475 11.00000 0.05 1.12 Q17 1 0.2197 0.5297 0.1637 11.00000 0.05 1.09 Q18 1 0.8222 0.0199 0.3366 11.00000 0.05 1.06 Q19 1 0.9002 0.0663 0.1964 11.00000 0.05 1.02 Q20 1 0.2027 0.4292 0.1849 11.00000 0.05 1.01 Q21 1 0.4162 0.4224 -0.0411 11.00000 0.05 1.00 Q22 1 0.9207 0.0598 0.1999 11.00000 0.05 1.00 Q23 1 0.6977 0.0661 0.4258 11.00000 0.05 0.99 Q24 1 0.2817 0.5553 0.0661 11.00000 0.05 0.97 Q25 1 0.0952 0.5528 0.3000 11.00000 0.05 0.97 Q26 1 0.3333 0.4416 0.0745 11.00000 0.05 0.95 Q27 1 0.2267 0.4815 0.1807 11.00000 0.05 0.94 Q28 1 0.8004 -0.0897 0.3158 11.00000 0.05 0.91 Q29 1 0.7876 -0.0061 0.3430 11.00000 0.05 0.88 Q30 1 0.0611 0.5340 0.2907 11.00000 0.05 0.86 Q31 1 0.8352 -0.0710 0.3142 11.00000 0.05 0.82 Q32 1 0.3228 0.0187 -0.0333 11.00000 0.05 0.65 Q33 1 0.7020 -0.0375 0.4041 11.00000 0.05 0.64 Q34 1 0.3573 0.4883 -0.0460 11.00000 0.05 0.63 Q35 1 0.1445 0.4816 0.2966 11.00000 0.05 0.61 Q36 1 0.9394 -0.0316 0.2290 11.00000 0.05 0.61 Q37 1 0.8554 0.0239 0.3412 11.00000 0.05 0.60 Q38 1 0.5213 0.4859 0.2897 11.00000 0.05 0.60 Q39 1 0.3594 0.0728 -0.0495 11.00000 0.05 0.58 Q40 1 0.2636 -0.0179 -0.0457 11.00000 0.05 0.58 Q41 1 0.1238 0.4701 0.2718 11.00000 0.05 0.57 Q42 1 0.5397 0.4808 0.2564 11.00000 0.05 0.56 Q43 1 0.2395 -0.0056 -0.0694 11.00000 0.05 0.56 Q44 1 0.4466 0.3970 0.4628 11.00000 0.05 0.55 Q45 1 0.6626 0.0601 0.3055 11.00000 0.05 0.55 Q46 1 0.1779 0.5256 0.0142 11.00000 0.05 0.54 Q47 1 0.0584 0.5900 0.2958 11.00000 0.05 0.54 Q48 1 0.2609 0.3409 -0.0176 11.00000 0.05 0.52 Q49 1 0.1359 0.5355 0.3062 11.00000 0.05 0.51 Q50 1 0.7343 -0.0410 0.3402 11.00000 0.05 0.51 Q51 1 0.6985 -0.0620 0.4613 11.00000 0.05 0.51 Q52 1 0.5998 -0.0476 0.4368 11.00000 0.05 0.51 Q53 1 0.5832 0.0320 0.5636 11.00000 0.05 0.50 Q54 1 0.7213 0.4158 0.3228 11.00000 0.05 0.50 Q55 1 0.5800 0.5040 0.1309 11.00000 0.05 0.50 Q56 1 0.8581 -0.0503 0.2148 11.00000 0.05 0.48 Q57 1 0.8178 -0.0508 0.3386 11.00000 0.05 0.48 Q58 1 0.3983 0.6184 -0.0834 11.00000 0.05 0.48 Q59 1 0.2817 0.5338 0.1773 11.00000 0.05 0.48 Q60 1 0.2560 0.5735 0.1201 11.00000 0.05 0.48 Q61 1 0.1553 0.6612 0.1819 11.00000 0.05 0.47 Q62 1 0.5429 0.5565 0.3225 11.00000 0.05 0.47 Q63 1 0.6213 -0.0392 0.3691 11.00000 0.05 0.47 Q64 1 0.2357 0.4937 0.2059 11.00000 0.05 0.47 Q65 1 0.4232 0.5921 -0.0695 11.00000 0.05 0.46 Q66 1 0.3205 0.0630 0.0001 11.00000 0.05 0.46 Q67 1 0.0814 0.5618 0.1831 11.00000 0.05 0.46 Q68 1 0.3109 0.4084 -0.1126 11.00000 0.05 0.46 Q69 1 0.3332 0.3719 0.0707 11.00000 0.05 0.46 Q70 1 0.6986 -0.0392 0.3628 11.00000 0.05 0.46 Q71 1 0.2425 0.3932 0.1362 11.00000 0.05 0.45 Q72 1 0.3455 0.5283 0.0218 11.00000 0.05 0.45 Q73 1 0.7204 0.0614 0.4483 11.00000 0.05 0.45 Q74 1 0.5072 0.4896 0.0473 11.00000 0.05 0.45 Q75 1 0.1927 0.6369 0.1832 11.00000 0.05 0.44 Q76 1 0.1735 0.4221 0.0695 11.00000 0.05 0.44 Q77 1 0.8387 -0.0802 0.4233 11.00000 0.05 0.44 Q78 1 0.8219 0.0190 0.1873 11.00000 0.05 0.44 Q79 1 0.3456 0.0987 -0.0005 11.00000 0.05 0.44 Q80 1 0.0787 0.5128 0.1779 11.00000 0.05 0.44 Q81 1 0.7045 -0.0788 0.2756 11.00000 0.05 0.44 Q82 1 0.2023 0.5941 0.1100 11.00000 0.05 0.44 Q83 1 0.4718 0.0230 0.1623 11.00000 0.05 0.44 Q84 1 0.4388 0.5273 0.0830 11.00000 0.05 0.43 Q85 1 0.1855 0.5693 0.3636 11.00000 0.05 0.43 Q86 1 0.6923 -0.0531 0.6046 11.00000 0.05 0.43 Q87 1 0.2599 0.6133 0.1770 11.00000 0.05 0.43 Q88 1 0.3362 0.0087 -0.0790 11.00000 0.05 0.42 Q89 1 0.3275 0.4592 0.1584 11.00000 0.05 0.42 Q90 1 0.7651 0.0245 0.4771 11.00000 0.05 0.42 Q91 1 0.0992 0.9771 0.0868 11.00000 0.05 0.41 Q92 1 0.9172 0.0232 0.2217 11.00000 0.05 0.41 Q93 1 0.0211 0.2419 0.1001 11.00000 0.05 0.41 Q94 1 0.4784 0.0267 -0.0411 11.00000 0.05 0.41 Q95 1 0.4162 0.0321 0.4979 11.00000 0.05 0.41 Q96 1 0.1668 0.5614 0.0955 11.00000 0.05 0.41 Q97 1 0.8179 -0.0800 0.2403 11.00000 0.05 0.41 Q98 1 0.6143 -0.0582 0.4416 11.00000 0.05 0.41 Q99 1 0.6185 0.0757 0.3735 11.00000 0.05 0.41 Q100 1 0.6599 0.0399 0.5371 11.00000 0.05 0.41 ; _shelx_res_checksum 27208 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Tb1A Tb 0.31003(2) 0.46713(2) 0.07241(2) 0.01486(5) Uani 1 1 d . . . . . Tb2A Tb 0.19344(2) 0.50428(2) 0.18437(2) 0.01440(6) Uani 1 1 d . . . . . O1A O 0.2000(2) 0.3974(2) 0.06435(15) 0.0217(8) Uani 1 1 d . . . . . O2A O 0.1436(2) 0.4110(2) 0.13287(14) 0.0201(8) Uani 1 1 d . . . . . O3A O 0.1970(2) 0.53671(19) 0.10097(13) 0.0174(7) Uani 1 1 d . . . . . O4A O 0.2203(2) 0.5481(2) 0.02320(14) 0.0223(8) Uani 1 1 d . . . . . O5A O 0.3638(2) 0.5604(2) 0.12419(14) 0.0195(7) Uani 1 1 d . . . . . O6A O 0.3027(2) 0.5729(2) 0.19089(15) 0.0233(9) Uani 1 1 d . . . . . O7A O 0.3187(2) 0.4261(2) 0.15605(14) 0.0193(8) Uani 1 1 d . . . . . O8A O 0.2885(2) 0.4332(2) 0.23300(15) 0.0250(9) Uani 1 1 d . . . . . O9A O 0.3570(2) 0.3475(2) 0.06490(15) 0.0228(8) Uani 1 1 d D . . . . O10A O 0.4441(2) 0.4301(2) 0.07987(16) 0.0257(9) Uani 1 1 d . . . . . O11A O 0.1370(2) 0.6225(2) 0.18129(15) 0.0202(8) Uani 1 1 d D . . . . O12A O 0.0570(2) 0.5346(2) 0.17646(16) 0.0243(8) Uani 1 1 d . . . . . N1A N 0.2942(2) 0.4277(2) -0.02139(16) 0.0143(8) Uani 1 1 d . . . . . N2A N 0.3777(3) 0.5428(3) 0.01189(17) 0.0223(9) Uani 1 1 d . . . . . N3A N 0.1347(3) 0.4243(2) 0.24516(17) 0.0203(9) Uani 1 1 d . . . . . N4A N 0.1982(3) 0.5497(3) 0.27481(17) 0.0190(9) Uani 1 1 d . . . . . C1A C 0.1450(3) 0.3900(3) 0.0885(2) 0.0183(10) Uani 1 1 d . . . . . C2A C 0.0730(4) 0.3531(3) 0.0599(2) 0.0274(13) Uani 1 1 d . . . . . H2A H 0.089577 0.326585 0.031361 0.033 Uiso 1 1 calc R U . . . C3A C 0.0172(5) 0.4104(5) 0.0354(3) 0.058(2) Uani 1 1 d . . . . . H3A H 0.044369 0.441521 0.015380 0.086 Uiso 1 1 calc R U . . . H3B H -0.026769 0.389003 0.013091 0.086 Uiso 1 1 calc R U . . . H3C H -0.001504 0.436966 0.062234 0.086 Uiso 1 1 calc DR U . . . C5A C 0.0720(8) 0.2318(7) 0.0859(6) 0.037(3) Uani 0.55(3) 1 d . . P A 1 H5A H 0.110223 0.225171 0.065041 0.045 Uiso 0.55(3) 1 calc R U P A 1 C6A C 0.0454(9) 0.1773(9) 0.1115(7) 0.045(4) Uani 0.55(3) 1 d . . P A 1 H6A H 0.064201 0.131700 0.107598 0.054 Uiso 0.55(3) 1 calc R U P A 1 C7A C -0.0085(9) 0.1884(9) 0.1427(6) 0.041(4) Uani 0.55(3) 1 d . . P A 1 H7A H -0.024234 0.149839 0.160723 0.049 Uiso 0.55(3) 1 calc R U P A 1 C8A C -0.0401(9) 0.2509(9) 0.1489(6) 0.040(4) Uani 0.55(3) 1 d . . P A 1 H8A H -0.077161 0.256985 0.170630 0.048 Uiso 0.55(3) 1 calc R U P A 1 C9A C -0.0147(9) 0.3078(10) 0.1211(6) 0.046(4) Uani 0.55(3) 1 d . . P A 1 H9A H -0.037332 0.352189 0.123559 0.056 Uiso 0.55(3) 1 calc R U P A 1 C4A C 0.0387(4) 0.3008(4) 0.0922(3) 0.0468(18) Uani 1 1 d G . . . . C5C C 0.0543(8) 0.2301(5) 0.0906(5) 0.0468(18) Uani 0.45(3) 1 d G . P A 2 H5C H 0.088279 0.213325 0.069200 0.056 Uiso 0.45(3) 1 calc R U P A 2 C6C C 0.0202(11) 0.1840(5) 0.1202(6) 0.0468(18) Uani 0.45(3) 1 d G . P A 2 H6C H 0.030835 0.135726 0.119077 0.056 Uiso 0.45(3) 1 calc R U P A 2 C7C C -0.0296(9) 0.2086(8) 0.1515(5) 0.0468(18) Uani 0.45(3) 1 d G . P A 2 H7C H -0.052877 0.177133 0.171727 0.056 Uiso 0.45(3) 1 calc R U P A 2 C8C C -0.0452(7) 0.2793(10) 0.1531(5) 0.0468(18) Uani 0.45(3) 1 d G . P A 2 H8C H -0.079145 0.296139 0.174501 0.056 Uiso 0.45(3) 1 calc R U P A 2 C9C C -0.0110(7) 0.3254(6) 0.1235(4) 0.0468(18) Uani 0.45(3) 1 d G . P A 2 H9C H -0.021702 0.373740 0.124624 0.056 Uiso 0.45(3) 1 calc DR U P A 2 C10A C 0.1879(3) 0.5691(3) 0.0591(2) 0.0167(10) Uani 1 1 d . . . . . C11A C 0.1376(3) 0.6341(3) 0.0519(2) 0.0210(10) Uani 1 1 d . . . . . H11A H 0.128039 0.648964 0.086219 0.025 Uiso 1 1 calc R U . . . C12A C 0.0598(3) 0.6144(3) 0.0200(2) 0.0271(12) Uani 1 1 d . . . . . H12A H 0.067380 0.599662 -0.014012 0.041 Uiso 1 1 calc R U . . . H12B H 0.025128 0.654665 0.016920 0.041 Uiso 1 1 calc R U . . . H12C H 0.036864 0.576207 0.036652 0.041 Uiso 1 1 calc R U . . . C13A C 0.1806(3) 0.6923(3) 0.0307(2) 0.0210(10) Uani 1 1 d . . . . . C14A C 0.1479(4) 0.7327(3) -0.0105(2) 0.0289(12) Uani 1 1 d . . . . . H14A H 0.096773 0.723046 -0.027339 0.035 Uiso 1 1 calc R U . . . C15A C 0.1890(4) 0.7873(4) -0.0275(3) 0.0383(16) Uani 1 1 d . . . . . H15A H 0.165492 0.814800 -0.055508 0.046 Uiso 1 1 calc R U . . . C16A C 0.2639(4) 0.8017(3) -0.0037(3) 0.0362(15) Uani 1 1 d . . . . . H16A H 0.291566 0.839495 -0.014782 0.043 Uiso 1 1 calc R U . . . C17A C 0.2975(4) 0.7607(3) 0.0360(3) 0.0368(15) Uani 1 1 d . . . . . H17A H 0.349384 0.769219 0.051835 0.044 Uiso 1 1 calc R U . . . C18A C 0.2567(4) 0.7075(3) 0.0533(3) 0.0314(13) Uani 1 1 d . . . . . H18A H 0.280924 0.680161 0.081254 0.038 Uiso 1 1 calc R U . . . C19A C 0.3580(3) 0.5834(3) 0.1678(2) 0.0170(10) Uani 1 1 d . . . . . C21A C 0.4706(4) 0.6656(3) 0.1617(2) 0.0311(13) Uani 1 1 d . . . . . H21A H 0.491892 0.631916 0.140210 0.047 Uiso 1 1 calc R U . . . H21B H 0.512875 0.691025 0.182610 0.047 Uiso 1 1 calc R U . . . H21C H 0.437043 0.698345 0.139989 0.047 Uiso 1 1 calc R U . . . C20A C 0.4241(4) 0.6277(4) 0.1959(2) 0.0293(13) Uani 1 1 d . . . . . H20A H 0.398260 0.665134 0.212881 0.035 Uiso 1 1 calc R U . B 1 C22A C 0.4693(6) 0.5912(6) 0.2360(4) 0.0213(9) Uani 0.5 1 d . . P C 1 C23A C 0.4844(6) 0.5194(6) 0.2327(4) 0.0213(9) Uani 0.5 1 d . . P C 1 H23A H 0.463864 0.494531 0.202543 0.026 Uiso 0.5 1 calc R U P C 1 C24A C 0.5281(6) 0.4857(6) 0.2723(4) 0.0213(9) Uani 0.5 1 d . . P C 1 H24A H 0.537055 0.437377 0.269001 0.026 Uiso 0.5 1 calc R U P C 1 C25A C 0.5597(7) 0.5181(6) 0.3165(4) 0.0213(9) Uani 0.5 1 d . . P C 1 H25A H 0.591343 0.493085 0.342977 0.026 Uiso 0.5 1 calc R U P C 1 C26A C 0.5448(6) 0.5885(6) 0.3220(4) 0.0213(9) Uani 0.5 1 d . . P C 1 H26A H 0.564590 0.611607 0.353060 0.026 Uiso 0.5 1 calc R U P C 1 C27A C 0.5007(6) 0.6250(6) 0.2819(4) 0.0213(9) Uani 0.5 1 d . . P C 1 H27A H 0.491686 0.673249 0.285529 0.026 Uiso 0.5 1 calc R U P C 1 C22C C 0.4842(7) 0.5642(7) 0.2287(5) 0.075(3) Uani 0.5 1 d G . P C 2 C23C C 0.5168(7) 0.5135(8) 0.2019(4) 0.075(3) Uani 0.5 1 d G . P C 2 H23C H 0.504458 0.512025 0.165752 0.089 Uiso 0.5 1 calc R U P C 2 C24C C 0.5673(7) 0.4649(7) 0.2280(5) 0.075(3) Uani 0.5 1 d G . P C 2 H24C H 0.589474 0.430164 0.209625 0.089 Uiso 0.5 1 calc R U P C 2 C25C C 0.5852(7) 0.4670(7) 0.2809(5) 0.075(3) Uani 0.5 1 d G . P C 2 H25C H 0.619764 0.433756 0.298675 0.089 Uiso 0.5 1 calc R U P C 2 C26C C 0.5527(8) 0.5178(9) 0.3077(4) 0.075(3) Uani 0.5 1 d G . P C 2 H26C H 0.565039 0.519209 0.343853 0.089 Uiso 0.5 1 calc R U P C 2 C27C C 0.5022(8) 0.5664(8) 0.2816(5) 0.075(3) Uani 0.5 1 d G . P C 2 H27C H 0.480023 0.601072 0.299981 0.089 Uiso 0.5 1 calc R U P C 2 C28A C 0.3269(3) 0.4069(3) 0.2019(2) 0.0199(10) Uani 1 1 d . . . . . C29A C 0.3824(3) 0.3479(3) 0.2229(2) 0.0184(10) Uani 1 1 d . . . . . H29A H 0.412141 0.363239 0.256512 0.022 Uiso 1 1 calc R U . . . C30A C 0.4408(3) 0.3281(3) 0.1884(2) 0.0276(12) Uani 1 1 d . . . . . H30A H 0.413783 0.304729 0.157727 0.041 Uiso 1 1 calc R U . . . H30B H 0.479895 0.296761 0.206878 0.041 Uiso 1 1 calc R U . . . H30C H 0.466007 0.370187 0.178570 0.041 Uiso 1 1 calc R U . . . C31A C 0.3333(3) 0.2856(3) 0.2325(2) 0.0218(11) Uani 1 1 d . . . . . C32A C 0.2733(4) 0.2629(4) 0.1946(3) 0.0381(16) Uani 1 1 d . . . . . H32A H 0.262477 0.286578 0.162839 0.046 Uiso 1 1 calc R U . . . C33A C 0.2296(4) 0.2054(4) 0.2037(4) 0.049(2) Uani 1 1 d . . . . . H33A H 0.188563 0.190119 0.178016 0.059 Uiso 1 1 calc R U . . . C34A C 0.2450(4) 0.1706(4) 0.2491(3) 0.0439(19) Uani 1 1 d . . . . . H34A H 0.214678 0.131513 0.254875 0.053 Uiso 1 1 calc R U . . . C35A C 0.3047(4) 0.1922(4) 0.2868(3) 0.0393(16) Uani 1 1 d . . . . . H35A H 0.315459 0.167755 0.318170 0.047 Uiso 1 1 calc R U . . . C36A C 0.3492(4) 0.2500(3) 0.2786(2) 0.0286(13) Uani 1 1 d . . . . . H36A H 0.390135 0.264936 0.304469 0.034 Uiso 1 1 calc R U . . . C37A C 0.4259(3) 0.3689(3) 0.0680(2) 0.0246(12) Uani 1 1 d . . . . . C38A C 0.4859(4) 0.3187(3) 0.0528(2) 0.0292(13) Uani 1 1 d . . . . . H38A H 0.465678 0.270231 0.053665 0.035 Uiso 1 1 calc R U . . . C39A C 0.5632(4) 0.3233(5) 0.0894(3) 0.048(2) Uani 1 1 d . . . . . H39A H 0.601313 0.293659 0.076987 0.072 Uiso 1 1 calc R U . . . H39B H 0.556329 0.307733 0.123378 0.072 Uiso 1 1 calc R U . . . H39C H 0.581398 0.371549 0.091315 0.072 Uiso 1 1 calc R U . . . C40A C 0.4928(3) 0.3365(3) -0.0025(2) 0.0253(11) Uani 1 1 d . . . . . C41A C 0.4494(4) 0.2996(3) -0.0426(3) 0.0302(13) Uani 1 1 d . . . . . H41A H 0.415432 0.263917 -0.035375 0.036 Uiso 1 1 calc R U . . . C42A C 0.4548(4) 0.3139(4) -0.0926(3) 0.0367(15) Uani 1 1 d . . . . . H42A H 0.425883 0.287506 -0.119394 0.044 Uiso 1 1 calc R U . . . C43A C 0.5024(4) 0.3667(4) -0.1036(3) 0.0408(17) Uani 1 1 d . . . . . H43A H 0.506082 0.376823 -0.138008 0.049 Uiso 1 1 calc R U . . . C44A C 0.5450(4) 0.4052(4) -0.0643(3) 0.0398(16) Uani 1 1 d . . . . . H44A H 0.577554 0.441758 -0.071917 0.048 Uiso 1 1 calc R U . . . C45A C 0.5400(4) 0.3903(4) -0.0136(2) 0.0327(13) Uani 1 1 d . . . . . H45A H 0.568852 0.416836 0.013166 0.039 Uiso 1 1 calc R U . . . C46A C 0.0699(3) 0.5983(3) 0.1821(2) 0.0181(10) Uani 1 1 d . . . . . C47A C 0.0062(4) 0.6480(3) 0.1921(2) 0.0273(12) Uani 1 1 d . . . . . H47A H 0.031813 0.689568 0.210287 0.033 Uiso 1 1 calc R U . . . C48A C -0.0433(5) 0.6146(5) 0.2267(3) 0.056(2) Uani 1 1 d . . . . . H48A H -0.084001 0.647088 0.232279 0.084 Uiso 1 1 calc R U . . . H48B H -0.011105 0.603060 0.259420 0.084 Uiso 1 1 calc R U . . . H48C H -0.066865 0.572175 0.210640 0.084 Uiso 1 1 calc R U . . . C49A C -0.0399(3) 0.6729(3) 0.1415(2) 0.0231(12) Uani 1 1 d . . . . . C50A C -0.0130(4) 0.7297(3) 0.1170(2) 0.0289(12) Uani 1 1 d . . . . . H50A H 0.033249 0.752409 0.132230 0.035 Uiso 1 1 calc R U . . . C51A C -0.0531(4) 0.7534(4) 0.0708(3) 0.0387(15) Uani 1 1 d . . . . . H51A H -0.034321 0.792241 0.054578 0.046 Uiso 1 1 calc R U . . . C52A C -0.1200(4) 0.7208(4) 0.0483(3) 0.0391(16) Uani 1 1 d . . . . . H52A H -0.147292 0.736868 0.016486 0.047 Uiso 1 1 calc R U . . . C53A C -0.1473(4) 0.6646(4) 0.0720(3) 0.0418(17) Uani 1 1 d . . . . . H53A H -0.193752 0.642263 0.056715 0.050 Uiso 1 1 calc R U . . . C54A C -0.1068(4) 0.6407(3) 0.1182(3) 0.0336(14) Uani 1 1 d . . . . . H54A H -0.125541 0.601460 0.134046 0.040 Uiso 1 1 calc R U . . . C55A C 0.2537(3) 0.3713(3) -0.0381(2) 0.0179(10) Uani 1 1 d . . . . . H55A H 0.230564 0.345135 -0.014526 0.021 Uiso 1 1 calc R U . . . C56A C 0.2437(3) 0.3486(3) -0.0888(2) 0.0206(10) Uani 1 1 d . . . . . H56A H 0.215125 0.307536 -0.099008 0.025 Uiso 1 1 calc R U . . . C57A C 0.2756(3) 0.3865(3) -0.1235(2) 0.0208(10) Uani 1 1 d . . . . . H57A H 0.269181 0.372005 -0.158075 0.025 Uiso 1 1 calc R U . . . C58A C 0.3179(3) 0.4466(3) -0.1077(2) 0.0179(10) Uani 1 1 d . . . . . C59A C 0.3261(3) 0.4654(3) -0.05568(17) 0.0153(8) Uani 1 1 d . . . . . C60A C 0.3692(3) 0.5259(3) -0.0374(2) 0.0216(11) Uani 1 1 d . . . . . C61A C 0.3516(3) 0.4890(3) -0.1420(2) 0.0206(11) Uani 1 1 d . . . . . H61A H 0.343871 0.477426 -0.177217 0.025 Uiso 1 1 calc R U . . . C62A C 0.3941(3) 0.5450(3) -0.1252(2) 0.0214(11) Uani 1 1 d . . . . . H62A H 0.417752 0.571321 -0.148519 0.026 Uiso 1 1 calc R U . . . C63A C 0.4044(3) 0.5657(3) -0.0728(2) 0.0227(11) Uani 1 1 d . . . . . C64A C 0.4460(4) 0.6247(4) -0.0551(3) 0.0373(17) Uani 1 1 d . . . . . H64A H 0.470497 0.651966 -0.077450 0.045 Uiso 1 1 calc R U . . . C65A C 0.4513(5) 0.6430(4) -0.0049(3) 0.048(2) Uani 1 1 d . . . . . H65A H 0.478069 0.683890 0.007899 0.057 Uiso 1 1 calc R U . . . C66A C 0.4161(4) 0.5999(4) 0.0275(2) 0.0367(16) Uani 1 1 d . . . . . H66A H 0.420275 0.612816 0.062265 0.044 Uiso 1 1 calc R U . . . C67A C 0.1083(4) 0.3614(3) 0.2321(2) 0.0319(14) Uani 1 1 d . . . . . H67A H 0.107952 0.346636 0.197988 0.038 Uiso 1 1 calc R U . . . C68A C 0.0805(5) 0.3150(4) 0.2655(3) 0.0436(18) Uani 1 1 d . . . . . H68A H 0.062932 0.269947 0.254368 0.052 Uiso 1 1 calc R U . . . C69A C 0.0795(5) 0.3362(4) 0.3141(3) 0.0415(17) Uani 1 1 d . . . . . H69A H 0.060170 0.306188 0.337345 0.050 Uiso 1 1 calc R U . . . C70A C 0.1069(4) 0.4021(3) 0.3297(2) 0.0279(12) Uani 1 1 d . . . . . C71A C 0.1351(3) 0.4447(3) 0.2938(2) 0.0209(11) Uani 1 1 d . . . . . C72A C 0.1688(3) 0.5113(3) 0.3096(2) 0.0189(10) Uani 1 1 d . . . . . C73A C 0.1096(4) 0.4266(4) 0.3805(2) 0.0356(15) Uani 1 1 d . . . . . H73A H 0.089933 0.398119 0.404476 0.043 Uiso 1 1 calc R U . . . C74A C 0.1393(4) 0.4892(4) 0.3952(2) 0.0330(15) Uani 1 1 d . . . . . H74A H 0.140060 0.504268 0.429283 0.040 Uiso 1 1 calc R U . . . C75A C 0.1698(3) 0.5334(3) 0.3602(2) 0.0242(12) Uani 1 1 d . . . . . C76A C 0.2026(3) 0.5989(3) 0.3737(2) 0.0281(13) Uani 1 1 d . . . . . H76A H 0.204057 0.616327 0.407246 0.034 Uiso 1 1 calc R U . . . C77A C 0.2325(4) 0.6374(3) 0.3385(2) 0.0267(12) Uani 1 1 d . . . . . H77A H 0.254986 0.681528 0.347421 0.032 Uiso 1 1 calc R U . . . C78A C 0.2296(3) 0.6110(3) 0.2890(2) 0.0201(10) Uani 1 1 d . . . . . H78A H 0.250770 0.637920 0.264853 0.024 Uiso 1 1 calc R U . . . Tb1B Tb 0.80312(2) 0.01640(2) 0.31353(2) 0.01599(6) Uani 1 1 d . . . . . Tb2B Tb 0.70679(2) -0.03460(2) 0.42891(2) 0.01510(5) Uani 1 1 d . . . . . O1B O 0.8583(2) -0.0846(2) 0.35189(14) 0.0194(7) Uani 1 1 d . . . . . O2B O 0.8130(2) -0.1058(2) 0.42390(15) 0.0196(8) Uani 1 1 d . . . . . O3B O 0.6961(2) -0.05339(19) 0.34225(13) 0.0172(7) Uani 1 1 d . . . . . O4B O 0.7039(2) -0.0562(2) 0.26113(13) 0.0215(8) Uani 1 1 d . . . . . O5B O 0.6976(2) 0.0878(2) 0.31750(15) 0.0203(8) Uani 1 1 d . . . . . O6B O 0.6461(2) 0.0639(2) 0.38671(14) 0.0211(8) Uani 1 1 d . . . . . O7B O 0.8137(2) 0.0376(2) 0.40128(14) 0.0181(8) Uani 1 1 d . . . . . O8B O 0.8104(2) 0.0263(2) 0.48260(14) 0.0249(8) Uani 1 1 d . . . . . O10B O 0.8631(3) 0.1342(2) 0.32481(17) 0.0273(9) Uani 1 1 d D . . . . O9B O 0.9400(2) 0.0448(2) 0.32584(17) 0.0268(9) Uani 1 1 d . . . . . O11B O 0.5776(2) -0.0780(2) 0.43536(16) 0.0243(8) Uani 1 1 d D . . . . O12B O 0.6571(2) -0.1572(2) 0.41692(14) 0.0209(8) Uani 1 1 d . . . . . N1B N 0.8618(2) -0.0419(3) 0.24048(16) 0.0202(8) Uani 1 1 d . . . . . N2B N 0.7868(3) 0.0822(3) 0.22749(19) 0.0256(10) Uani 1 1 d . . . . . N3B N 0.7176(3) -0.0944(2) 0.51574(16) 0.0176(9) Uani 1 1 d . . . . . N4B N 0.6554(3) 0.0349(2) 0.49864(16) 0.0191(9) Uani 1 1 d . . . . . C1B C 0.8623(3) -0.1115(3) 0.3953(2) 0.0169(9) Uani 1 1 d . . . . . C2B C 0.9367(3) -0.1503(3) 0.4180(2) 0.0232(11) Uani 1 1 d . . . . . H2B H 0.921256 -0.190681 0.437629 0.028 Uiso 1 1 calc R U . . . C3B C 0.9842(4) -0.1014(4) 0.4564(2) 0.0358(15) Uani 1 1 d . . . . . H3D H 0.999171 -0.060372 0.438529 0.054 Uiso 1 1 calc R U . . . H3E H 1.030673 -0.125459 0.473420 0.054 Uiso 1 1 calc R U . . . H3F H 0.953153 -0.086855 0.481776 0.054 Uiso 1 1 calc R U . . . C4B C 0.9826(3) -0.1793(3) 0.3793(2) 0.0284(12) Uani 1 1 d . . . . . C5B C 0.9877(4) -0.2501(4) 0.3730(3) 0.0438(17) Uani 1 1 d . . . . . H5B H 0.959023 -0.279888 0.391214 0.053 Uiso 1 1 calc R U . . . C6B C 1.0331(5) -0.2794(5) 0.3410(4) 0.059(3) Uani 1 1 d . . . . . H6B H 1.035891 -0.328423 0.337627 0.070 Uiso 1 1 calc R U . . . C7B C 1.0743(5) -0.2366(5) 0.3140(3) 0.055(2) Uani 1 1 d . . . . . H7B H 1.106712 -0.255939 0.292513 0.066 Uiso 1 1 calc R U . . . C8B C 1.0684(4) -0.1658(5) 0.3183(3) 0.0455(19) Uani 1 1 d . . . . . H8B H 1.094923 -0.136390 0.298493 0.055 Uiso 1 1 calc R U . . . C9B C 1.0238(4) -0.1365(4) 0.3516(3) 0.0340(14) Uani 1 1 d . . . . . H9B H 1.021710 -0.087453 0.355260 0.041 Uiso 1 1 calc R U . . . C10B C 0.6698(3) -0.0733(3) 0.29666(19) 0.0167(10) Uani 1 1 d . . . . . C11B C 0.5954(3) -0.1146(3) 0.2874(2) 0.0196(10) Uani 1 1 d . . . . . H11B H 0.591767 -0.140817 0.319326 0.023 Uiso 1 1 calc R U . . . C12B C 0.5933(3) -0.1672(3) 0.2443(2) 0.0278(12) Uani 1 1 d . . . . . H12D H 0.597430 -0.142761 0.212569 0.042 Uiso 1 1 calc R U . . . H12E H 0.544509 -0.193022 0.239852 0.042 Uiso 1 1 calc R U . . . H12F H 0.636616 -0.199670 0.252691 0.042 Uiso 1 1 calc R U . . . C13B C 0.5270(3) -0.0637(3) 0.2773(2) 0.0201(10) Uani 1 1 d . . . . . C14B C 0.5135(3) -0.0233(3) 0.2337(2) 0.0257(11) Uani 1 1 d . . . . . H14B H 0.547792 -0.026480 0.209877 0.031 Uiso 1 1 calc R U . . . C15B C 0.4515(3) 0.0217(3) 0.2241(3) 0.0316(13) Uani 1 1 d . . . . . H15B H 0.443524 0.049294 0.194112 0.038 Uiso 1 1 calc R U . . . C16B C 0.4009(3) 0.0262(4) 0.2587(3) 0.0368(15) Uani 1 1 d . . . . . H16B H 0.357182 0.055979 0.252064 0.044 Uiso 1 1 calc R U . . . C17B C 0.4145(3) -0.0131(3) 0.3032(3) 0.0338(14) Uani 1 1 d . . . . . H17B H 0.380568 -0.009236 0.327254 0.041 Uiso 1 1 calc R U . . . C18B C 0.4769(3) -0.0579(3) 0.3126(2) 0.0262(11) Uani 1 1 d . . . . . H18B H 0.485782 -0.084557 0.343092 0.031 Uiso 1 1 calc R U . . . C19B C 0.6445(3) 0.0910(3) 0.3433(2) 0.0171(10) Uani 1 1 d . . . . . C20B C 0.5691(3) 0.1276(3) 0.3194(2) 0.0191(10) Uani 1 1 d . . . . . H20B H 0.527879 0.091214 0.315265 0.023 Uiso 1 1 calc R U . . . C21B C 0.5710(4) 0.1559(3) 0.2662(2) 0.0276(12) Uani 1 1 d . . . . . H21D H 0.587681 0.119189 0.245071 0.041 Uiso 1 1 calc R U . . . H21E H 0.607225 0.194957 0.268555 0.041 Uiso 1 1 calc R U . . . H21F H 0.519195 0.171827 0.250821 0.041 Uiso 1 1 calc R U . . . C22B C 0.5440(3) 0.1832(3) 0.3538(2) 0.0201(10) Uani 1 1 d . . . . . C23B C 0.5700(4) 0.2515(3) 0.3529(3) 0.0359(15) Uani 1 1 d . . . . . H23B H 0.606713 0.263050 0.331962 0.043 Uiso 1 1 calc R U . . . C24B C 0.5428(5) 0.3038(4) 0.3825(3) 0.0448(18) Uani 1 1 d . . . . . H24B H 0.561383 0.350090 0.381581 0.054 Uiso 1 1 calc R U . . . C25B C 0.4895(5) 0.2873(4) 0.4127(3) 0.0429(18) Uani 1 1 d . . . . . H25B H 0.470257 0.322356 0.432325 0.052 Uiso 1 1 calc R U . . . C26B C 0.4638(5) 0.2197(4) 0.4144(3) 0.044(2) Uani 1 1 d . . . . . H26B H 0.426865 0.208483 0.435271 0.053 Uiso 1 1 calc R U . . . C27B C 0.4915(4) 0.1676(4) 0.3856(2) 0.0315(14) Uani 1 1 d . . . . . H27B H 0.474159 0.121123 0.387865 0.038 Uiso 1 1 calc R U . . . C28B C 0.8377(3) 0.0553(3) 0.4475(2) 0.0203(10) Uani 1 1 d . . . . . C29B C 0.8951(3) 0.1140(3) 0.4601(2) 0.0280(13) Uani 1 1 d . . . . . H29B H 0.916902 0.125712 0.428849 0.034 Uiso 1 1 calc R U . . . C30B C 0.9607(4) 0.0909(4) 0.5017(3) 0.0433(17) Uani 1 1 d . . . . . H30D H 0.987268 0.051050 0.489664 0.065 Uiso 1 1 calc R U . . . H30E H 0.939675 0.077409 0.532121 0.065 Uiso 1 1 calc R U . . . H30F H 0.997312 0.129205 0.510270 0.065 Uiso 1 1 calc R U . . . C31B C 0.8488(3) 0.1765(3) 0.4741(2) 0.0260(12) Uani 1 1 d . . . . . C32B C 0.8617(4) 0.2058(4) 0.5226(3) 0.0365(15) Uani 1 1 d . . . . . H32B H 0.901670 0.187804 0.547843 0.044 Uiso 1 1 calc R U . . . C33B C 0.8173(5) 0.2604(4) 0.5346(3) 0.0472(19) Uani 1 1 d . . . . . H33B H 0.827470 0.280197 0.567789 0.057 Uiso 1 1 calc R U . . . C34B C 0.7590(5) 0.2862(4) 0.4990(4) 0.051(2) Uani 1 1 d . . . . . H34B H 0.727503 0.322983 0.507575 0.061 Uiso 1 1 calc R U . . . C35B C 0.7459(5) 0.2582(4) 0.4500(3) 0.0476(19) Uani 1 1 d . . . . . H35B H 0.705852 0.276469 0.424870 0.057 Uiso 1 1 calc R U . . . C36B C 0.7913(4) 0.2038(3) 0.4378(3) 0.0351(14) Uani 1 1 d . . . . . H36B H 0.782596 0.185254 0.404199 0.042 Uiso 1 1 calc R U . . . C37B C 0.9304(4) 0.1094(3) 0.3256(2) 0.0260(12) Uani 1 1 d . . . . . C38B C 0.9981(4) 0.1585(3) 0.3253(3) 0.0392(17) Uani 1 1 d . . . . . H38B H 0.978314 0.203476 0.309387 0.047 Uiso 1 1 calc R U . D 1 C39B C 1.0550(4) 0.1266(4) 0.2939(3) 0.0432(18) Uani 1 1 d . . . . . H39D H 1.069898 0.079991 0.306794 0.065 Uiso 1 1 calc R U . . . H39E H 1.101072 0.155972 0.296710 0.065 Uiso 1 1 calc R U . . . H39F H 1.030157 0.123483 0.258034 0.065 Uiso 1 1 calc R U . . . C40B C 1.0393(11) 0.1730(9) 0.3849(6) 0.0279(15) Uani 0.5 1 d . . P E 1 C41B C 1.0951(10) 0.1298(7) 0.4103(6) 0.0279(15) Uani 0.5 1 d . . P E 1 H41B H 1.109370 0.089256 0.393840 0.033 Uiso 0.5 1 calc R U P E 1 C42B C 1.1315(8) 0.1448(7) 0.4602(5) 0.0279(15) Uani 0.5 1 d . . P E 1 H42B H 1.169967 0.114243 0.477284 0.033 Uiso 0.5 1 calc R U P E 1 C43B C 1.1120(8) 0.2029(7) 0.4845(6) 0.0279(15) Uani 0.5 1 d . . P E 1 H43B H 1.137583 0.213804 0.518021 0.033 Uiso 0.5 1 calc R U P E 1 C44B C 1.0540(9) 0.2459(7) 0.4594(6) 0.0279(15) Uani 0.5 1 d . . P E 1 H44B H 1.039256 0.286131 0.475989 0.033 Uiso 0.5 1 calc R U P E 1 C45B C 1.0176(8) 0.2303(8) 0.4102(6) 0.0279(15) Uani 0.5 1 d . . P E 1 H45B H 0.977259 0.259401 0.393687 0.033 Uiso 0.5 1 calc R U P E 1 C40D C 1.0262(14) 0.1809(13) 0.3729(9) 0.052(3) Uani 0.5 1 d . . P E 2 C41D C 1.0903(14) 0.1494(9) 0.4002(9) 0.052(3) Uani 0.5 1 d . . P E 2 H41D H 1.113744 0.111990 0.385280 0.063 Uiso 0.5 1 calc R U P E 2 C42D C 1.1223(11) 0.1716(9) 0.4500(8) 0.052(3) Uani 0.5 1 d . . P E 2 H42D H 1.166981 0.149193 0.467996 0.063 Uiso 0.5 1 calc R U P E 2 C43D C 1.0891(12) 0.2253(10) 0.4724(9) 0.052(3) Uani 0.5 1 d . . P E 2 H43D H 1.110150 0.240447 0.505894 0.063 Uiso 0.5 1 calc R U P E 2 C44D C 1.0258(11) 0.2561(10) 0.4457(8) 0.052(3) Uani 0.5 1 d . . P E 2 H44D H 1.002865 0.293541 0.460934 0.063 Uiso 0.5 1 calc R U P E 2 C45D C 0.9924(11) 0.2353(11) 0.3966(9) 0.052(3) Uani 0.5 1 d D . P E 2 H45D H 0.954(7) 0.258(8) 0.376(6) 0.063 Uiso 0.5 1 d D U P F 2 C46B C 0.5952(3) -0.1418(3) 0.43187(19) 0.0189(10) Uani 1 1 d . . . . . C47B C 0.5421(3) -0.1972(3) 0.4474(2) 0.0235(11) Uani 1 1 d . . . . . H47B H 0.527868 -0.182837 0.480646 0.028 Uiso 1 1 calc R U . . . C48B C 0.5829(4) -0.2677(3) 0.4553(2) 0.0322(13) Uani 1 1 d . . . . . H48D H 0.598734 -0.282478 0.423424 0.048 Uiso 1 1 calc R U . . . H48E H 0.547458 -0.302207 0.465522 0.048 Uiso 1 1 calc R U . . . H48F H 0.628586 -0.263589 0.482040 0.048 Uiso 1 1 calc R U . . . C49B C 0.4684(3) -0.1990(3) 0.4079(2) 0.0233(11) Uani 1 1 d . . . . . C50B C 0.4678(4) -0.2290(3) 0.3602(2) 0.0309(13) Uani 1 1 d . . . . . H50B H 0.512964 -0.250613 0.352368 0.037 Uiso 1 1 calc R U . . . C51B C 0.4000(4) -0.2268(4) 0.3241(3) 0.0440(18) Uani 1 1 d . . . . . H51B H 0.399018 -0.247418 0.291571 0.053 Uiso 1 1 calc R U . . . C52B C 0.3340(4) -0.1950(4) 0.3352(4) 0.052(2) Uani 1 1 d . . . . . H52B H 0.288209 -0.193523 0.310383 0.063 Uiso 1 1 calc R U . . . C53B C 0.3356(4) -0.1654(4) 0.3827(4) 0.048(2) Uani 1 1 d . . . . . H53B H 0.290652 -0.143422 0.390583 0.057 Uiso 1 1 calc R U . . . C54B C 0.4019(4) -0.1678(3) 0.4185(3) 0.0373(15) Uani 1 1 d . . . . . H54B H 0.402200 -0.147716 0.451140 0.045 Uiso 1 1 calc R U . . . C55B C 0.8972(3) -0.1020(3) 0.2462(2) 0.0287(12) Uani 1 1 d . . . . . H55B H 0.898879 -0.125751 0.277632 0.034 Uiso 1 1 calc R U . . . C56B C 0.9334(4) -0.1338(4) 0.2082(3) 0.0374(15) Uani 1 1 d . . . . . H56B H 0.960215 -0.176718 0.214198 0.045 Uiso 1 1 calc R U . . . C57B C 0.9278(4) -0.0996(4) 0.1622(2) 0.0361(15) Uani 1 1 d . . . . . H57B H 0.949955 -0.119737 0.135493 0.043 Uiso 1 1 calc R U . . . C58B C 0.8900(3) -0.0360(4) 0.1544(2) 0.0293(12) Uani 1 1 d . . . . . C59B C 0.8568(3) -0.0079(3) 0.19411(19) 0.0244(12) Uani 1 1 d . . . . . C60B C 0.8168(3) 0.0565(3) 0.1875(2) 0.0215(10) Uani 1 1 d . . . . . C61B C 0.8793(4) -0.0001(4) 0.1061(2) 0.0329(14) Uani 1 1 d . . . . . H61B H 0.900339 -0.019267 0.078589 0.039 Uiso 1 1 calc R U . . . C62B C 0.8402(4) 0.0599(4) 0.0994(2) 0.0342(15) Uani 1 1 d . . . . . H62B H 0.833198 0.081961 0.066973 0.041 Uiso 1 1 calc R U . . . C63B C 0.8086(3) 0.0914(4) 0.1400(2) 0.0289(13) Uani 1 1 d . . . . . C64B C 0.7684(4) 0.1539(4) 0.1348(3) 0.0371(16) Uani 1 1 d . . . . . H64B H 0.761059 0.178166 0.103302 0.045 Uiso 1 1 calc R U . . . C65B C 0.7395(4) 0.1804(4) 0.1754(3) 0.0431(18) Uani 1 1 d . . . . . H65B H 0.712729 0.223459 0.172654 0.052 Uiso 1 1 calc R U . . . C66B C 0.7502(4) 0.1427(4) 0.2213(3) 0.0356(15) Uani 1 1 d . . . . . H66B H 0.730208 0.161479 0.249303 0.043 Uiso 1 1 calc R U . . . C67B C 0.7508(4) -0.1564(3) 0.5245(2) 0.0244(11) Uani 1 1 d . . . . . H67B H 0.774435 -0.176937 0.498625 0.029 Uiso 1 1 calc R U . . . C68B C 0.7522(4) -0.1930(3) 0.5708(2) 0.0296(13) Uani 1 1 d . . . . . H68B H 0.775071 -0.237771 0.575418 0.036 Uiso 1 1 calc R U . . . C69B C 0.7202(4) -0.1628(3) 0.6085(2) 0.0310(14) Uani 1 1 d . . . . . H69B H 0.720311 -0.186602 0.639777 0.037 Uiso 1 1 calc R U . . . C70B C 0.6872(3) -0.0967(3) 0.6011(2) 0.0260(12) Uani 1 1 d . . . . . C71B C 0.6858(3) -0.0640(3) 0.5530(2) 0.0209(11) Uani 1 1 d . . . . . C72B C 0.6535(3) 0.0046(3) 0.54436(19) 0.0205(10) Uani 1 1 d . . . . . C73B C 0.6551(4) -0.0606(4) 0.6400(2) 0.0320(15) Uani 1 1 d . . . . . H73B H 0.654777 -0.082599 0.671850 0.038 Uiso 1 1 calc R U . . . C74B C 0.6253(3) 0.0040(4) 0.6319(2) 0.0293(13) Uani 1 1 d . . . . . H74B H 0.604924 0.026852 0.658308 0.035 Uiso 1 1 calc R U . . . C75B C 0.6241(3) 0.0382(3) 0.5843(2) 0.0241(12) Uani 1 1 d . . . . . C76B C 0.5985(3) 0.1068(4) 0.5755(2) 0.0310(13) Uani 1 1 d . . . . . H76B H 0.577832 0.131209 0.601097 0.037 Uiso 1 1 calc R U . . . C77B C 0.6031(3) 0.1387(3) 0.5302(2) 0.0281(12) Uani 1 1 d . . . . . H77B H 0.587854 0.185769 0.524526 0.034 Uiso 1 1 calc R U . . . C78B C 0.6310(3) 0.1002(3) 0.4924(2) 0.0240(11) Uani 1 1 d . . . . . H78B H 0.632357 0.122034 0.460528 0.029 Uiso 1 1 calc R U . . . O1L O 0.2828(3) 0.2296(3) 0.0574(2) 0.0475(14) Uani 1 1 d D . . . . H1OL H 0.311(4) 0.263(3) 0.060(4) 0.071 Uiso 1 1 d D U . . . O2L O 0.3902(3) 0.1786(3) 0.0986(2) 0.0483(13) Uani 1 1 d . . . . . C1L C 0.3227(4) 0.1761(4) 0.0791(3) 0.0423(17) Uani 1 1 d . . . . . C2L C 0.2752(5) 0.1090(5) 0.0755(4) 0.060(3) Uani 1 1 d . . . . . H2L H 0.220066 0.121252 0.076045 0.072 Uiso 1 1 calc R U . . . C3L C 0.3041(6) 0.0620(5) 0.1212(4) 0.070(3) Uani 1 1 d . . . . . H3LA H 0.271543 0.020424 0.119417 0.105 Uiso 1 1 calc R U . . . H3LB H 0.301718 0.087191 0.152833 0.105 Uiso 1 1 calc R U . . . H3LC H 0.357657 0.048230 0.120508 0.105 Uiso 1 1 calc R U . . . C4L C 0.2796(6) 0.0710(4) 0.0253(3) 0.108(2) Uani 1 1 d G . . . . C5L C 0.3415(5) 0.0787(4) -0.0004(3) 0.108(2) Uani 1 1 d G . . . . H5L H 0.382962 0.108927 0.012736 0.129 Uiso 1 1 calc R U . . . C6L C 0.3427(5) 0.0423(4) -0.0453(3) 0.108(2) Uani 1 1 d G . . . . H6L H 0.385058 0.047646 -0.062910 0.129 Uiso 1 1 calc R U . . . C7L C 0.2821(6) -0.0018(4) -0.0645(3) 0.108(2) Uani 1 1 d G . . . . H7L H 0.282928 -0.026709 -0.095248 0.129 Uiso 1 1 calc R U . . . C8L C 0.2202(5) -0.0096(4) -0.0388(3) 0.108(2) Uani 1 1 d G . . . . H8L H 0.178700 -0.039784 -0.051939 0.129 Uiso 1 1 calc R U . . . C9L C 0.2189(5) 0.0268(4) 0.0061(3) 0.108(2) Uani 1 1 d G . . . . H9L H 0.176603 0.021496 0.023707 0.129 Uiso 1 1 calc R U . . . O3L O 0.1752(3) 0.7483(3) 0.1617(2) 0.0478(14) Uani 1 1 d D . . . . H3OL H 0.166(6) 0.7142(17) 0.1763(17) 0.072 Uiso 1 1 d D U . . . O4L O 0.2789(4) 0.7448(3) 0.2195(3) 0.077(2) Uani 1 1 d . . . . . C10L C 0.2413(4) 0.7726(3) 0.1846(2) 0.0287(12) Uani 1 1 d . . . . . C11L C 0.2622(4) 0.8403(3) 0.1607(3) 0.0307(13) Uani 1 1 d . . . . . H11L H 0.261061 0.831042 0.123646 0.037 Uiso 1 1 calc R U . . . C12L C 0.3448(4) 0.8624(4) 0.1834(3) 0.0431(18) Uani 1 1 d . . . . . H12G H 0.380677 0.824775 0.179072 0.065 Uiso 1 1 calc R U . . . H12H H 0.347955 0.872355 0.219810 0.065 Uiso 1 1 calc R U . . . H12I H 0.358442 0.904134 0.165888 0.065 Uiso 1 1 calc R U . . . C13L C 0.2031(4) 0.8962(3) 0.1645(3) 0.0307(13) Uani 1 1 d . . . . . C14L C 0.1513(4) 0.9157(4) 0.1218(3) 0.0471(18) Uani 1 1 d . . . . . H14L H 0.152342 0.893946 0.089853 0.056 Uiso 1 1 calc R U . . . C15L C 0.0970(4) 0.9679(6) 0.1261(4) 0.065(2) Uani 1 1 d . . . . . H15L H 0.061794 0.982095 0.096690 0.078 Uiso 1 1 calc R U . . . C16L C 0.0941(5) 0.9989(5) 0.1723(4) 0.063(3) Uani 1 1 d . . . . . H16L H 0.056718 1.033788 0.174942 0.076 Uiso 1 1 calc R U . . . C17L C 0.1451(5) 0.9793(4) 0.2141(4) 0.054(2) Uani 1 1 d . . . . . H17L H 0.143589 1.001013 0.245913 0.064 Uiso 1 1 calc R U . . . C18L C 0.2001(4) 0.9273(4) 0.2110(3) 0.0410(16) Uani 1 1 d . . . . . H18L H 0.235032 0.913568 0.240604 0.049 Uiso 1 1 calc R U . . . O5L O 0.8622(5) 0.2705(4) 0.3269(4) 0.031(2) Uani 0.5 1 d D . P G 1 H5OL H 0.862(10) 0.2290(9) 0.327(6) 0.047 Uiso 0.5 1 d D U P H 1 O6L O 0.7334(5) 0.2706(4) 0.3104(4) 0.0267(18) Uani 0.5 1 d . . P G 1 C19L C 0.7930(7) 0.3014(5) 0.3182(5) 0.025(2) Uani 0.5 1 d D . P G 1 C20L C 0.8011(13) 0.3815(7) 0.3193(8) 0.058(4) Uani 0.5 1 d D . P G 1 H20L H 0.846781 0.393512 0.345860 0.069 Uiso 0.5 1 calc R U P G 1 C21L C 0.7311(15) 0.4128(11) 0.3355(10) 0.092(6) Uani 0.5 1 d . . P G 1 H21G H 0.724375 0.460541 0.322760 0.138 Uiso 0.5 1 calc R U P G 1 H21H H 0.737678 0.412945 0.372790 0.138 Uiso 0.5 1 calc R U P G 1 H21I H 0.685408 0.385255 0.321480 0.138 Uiso 0.5 1 calc R U P G 1 C22L C 0.8206(12) 0.4016(12) 0.2672(11) 0.070(2) Uani 0.5 1 d . . P G 1 C23L C 0.8896(11) 0.4253(11) 0.2592(9) 0.070(2) Uani 0.5 1 d . . P G 1 H23L H 0.929533 0.432651 0.287606 0.085 Uiso 0.5 1 calc R U P G 1 C24L C 0.9039(11) 0.4393(11) 0.2103(9) 0.070(2) Uani 0.5 1 d . . P G 1 H24L H 0.953416 0.455657 0.206166 0.085 Uiso 0.5 1 calc R U P G 1 C25L C 0.8485(10) 0.4299(11) 0.1686(9) 0.070(2) Uani 0.5 1 d . . P G 1 H25L H 0.857762 0.445954 0.136476 0.085 Uiso 0.5 1 calc R U P G 1 C26L C 0.7793(11) 0.3979(11) 0.1715(10) 0.070(2) Uani 0.5 1 d . . P G 1 H26L H 0.748287 0.375130 0.143593 0.085 Uiso 0.5 1 calc R U P G 1 C27L C 0.7555(12) 0.4038(12) 0.2305(10) 0.070(2) Uani 0.5 1 d . . P G 1 H27L H 0.704300 0.408084 0.237221 0.085 Uiso 0.5 1 calc R U P G 1 O5K O 0.7894(9) 0.2536(5) 0.3069(5) 0.054(3) Uani 0.5 1 d D . P I 2 H5OK H 0.806(6) 0.215(4) 0.313(8) 0.082 Uiso 0.5 1 d D U P J 2 O6K O 0.8634(11) 0.2761(8) 0.2449(6) 0.088(5) Uani 0.5 1 d . . P I 2 C19K C 0.8178(15) 0.2936(9) 0.2728(8) 0.067(6) Uani 0.5 1 d . . P I 2 C20K C 0.7892(13) 0.3716(9) 0.2731(7) 0.058(4) Uani 0.5 1 d D . P I 2 H20K H 0.734572 0.365756 0.278309 0.069 Uiso 0.5 1 calc R U P I 2 C21K C 0.7790(17) 0.3888(12) 0.2182(11) 0.092(6) Uani 0.5 1 d D . P I 2 H21J H 0.731724 0.366845 0.200280 0.138 Uiso 0.5 1 calc R U P I 2 H21K H 0.823487 0.371692 0.204165 0.138 Uiso 0.5 1 calc R U P I 2 H21L H 0.775045 0.439337 0.213837 0.138 Uiso 0.5 1 calc R U P I 2 C22K C 0.8234(18) 0.3995(16) 0.3188(14) 0.101(4) Uani 0.5 1 d D . P I 2 C23K C 0.8059(16) 0.3924(13) 0.3665(10) 0.101(4) Uani 0.5 1 d D . P I 2 H23K H 0.761808 0.366486 0.371472 0.122 Uiso 0.5 1 calc R U P I 2 C24K C 0.8531(14) 0.4233(12) 0.4080(11) 0.101(4) Uani 0.5 1 d D . P I 2 H24K H 0.840111 0.419804 0.441122 0.122 Uiso 0.5 1 calc R U P I 2 C25K C 0.9184(14) 0.4589(13) 0.4011(10) 0.101(4) Uani 0.5 1 d D . P I 2 H25K H 0.952411 0.474789 0.430437 0.122 Uiso 0.5 1 calc R U P I 2 C26K C 0.9370(15) 0.4725(13) 0.3546(9) 0.101(4) Uani 0.5 1 d D . P I 2 H26K H 0.978530 0.501931 0.349646 0.122 Uiso 0.5 1 calc R U P I 2 C27K C 0.8897(14) 0.4396(12) 0.3156(11) 0.101(4) Uani 0.5 1 d D . P I 2 H27K H 0.902955 0.444142 0.282678 0.122 Uiso 0.5 1 calc R U P I 2 O7L O 0.4669(2) 0.0058(2) 0.45467(19) 0.0359(10) Uani 1 1 d D . . . . H7OL H 0.501(3) -0.022(3) 0.454(2) 0.054 Uiso 1 1 d D U . . . O8L O 0.4474(3) -0.0529(3) 0.5242(2) 0.0498(13) Uani 1 1 d . . . . . C28L C 0.4320(4) -0.0064(3) 0.4940(2) 0.0333(13) Uani 1 1 d . . . . . C29L C 0.3665(4) 0.0463(3) 0.4944(3) 0.0363(14) Uani 1 1 d . . . . . H29L H 0.385209 0.092871 0.485254 0.044 Uiso 1 1 calc R U . . . C30L C 0.3434(6) 0.0518(5) 0.5467(3) 0.059(2) Uani 1 1 d . . . . . H30G H 0.298768 0.082857 0.544777 0.088 Uiso 1 1 calc R U . . . H30H H 0.386743 0.070575 0.571046 0.088 Uiso 1 1 calc R U . . . H30I H 0.329845 0.005672 0.557915 0.088 Uiso 1 1 calc R U . . . C31L C 0.3010(4) 0.0245(3) 0.4529(2) 0.0311(12) Uani 1 1 d . . . . . C32L C 0.2439(4) -0.0229(4) 0.4604(3) 0.0401(15) Uani 1 1 d . . . . . H32L H 0.243792 -0.040877 0.493599 0.048 Uiso 1 1 calc R U . . . C33L C 0.1880(4) -0.0440(4) 0.4209(3) 0.0451(17) Uani 1 1 d . . . . . H33L H 0.149694 -0.076084 0.427283 0.054 Uiso 1 1 calc R U . . . C34L C 0.1862(4) -0.0198(4) 0.3723(3) 0.0444(17) Uani 1 1 d . . . . . H34L H 0.147695 -0.035472 0.345141 0.053 Uiso 1 1 calc R U . . . C35L C 0.2414(4) 0.0280(4) 0.3633(3) 0.0419(16) Uani 1 1 d . . . . . H35L H 0.240449 0.046072 0.329980 0.050 Uiso 1 1 calc R U . . . C36L C 0.2984(4) 0.0494(4) 0.4035(3) 0.0379(15) Uani 1 1 d . . . . . H36L H 0.336411 0.081778 0.397029 0.045 Uiso 1 1 calc R U . . . O9L O 0.3137(3) 0.2399(3) 0.6439(2) 0.0517(14) Uani 1 1 d D . . . . H9OL H 0.318(5) 0.271(4) 0.624(3) 0.078 Uiso 1 1 d D U . . . O10L O 0.2014(4) 0.2170(3) 0.5958(3) 0.082(2) Uani 1 1 d . . . . . C37L C 0.2500(5) 0.2033(4) 0.6318(3) 0.0440(17) Uani 1 1 d . . . . . C38L C 0.2477(5) 0.1412(4) 0.6672(3) 0.0446(18) Uani 1 1 d . . . . . H38L H 0.291690 0.109843 0.663157 0.053 Uiso 1 1 calc R U . . . C39L C 0.1719(7) 0.0995(5) 0.6514(4) 0.076(3) Uani 1 1 d . . . . . H39J H 0.168301 0.083494 0.616125 0.114 Uiso 1 1 calc R U . . . H39K H 0.127621 0.129325 0.654104 0.114 Uiso 1 1 calc R U . . . H39L H 0.171931 0.059282 0.673984 0.114 Uiso 1 1 calc R U . . . C40L C 0.2577(4) 0.1621(3) 0.7229(3) 0.0329(14) Uani 1 1 d . . . . . C41L C 0.2178(4) 0.2172(4) 0.7385(3) 0.0368(15) Uani 1 1 d . . . . . H41L H 0.185458 0.244603 0.713882 0.044 Uiso 1 1 calc R U . . . C42L C 0.2242(4) 0.2333(4) 0.7902(3) 0.0440(18) Uani 1 1 d . . . . . H42L H 0.196046 0.271169 0.800706 0.053 Uiso 1 1 calc R U . . . C43L C 0.2714(4) 0.1943(5) 0.8257(3) 0.0478(19) Uani 1 1 d . . . . . H43L H 0.275199 0.204849 0.860914 0.057 Uiso 1 1 calc R U . . . C44L C 0.3129(5) 0.1403(5) 0.8110(3) 0.056(2) Uani 1 1 d . . . . . H44L H 0.346427 0.114223 0.835838 0.068 Uiso 1 1 calc R U . . . C45L C 0.3059(5) 0.1237(5) 0.7595(3) 0.050(2) Uani 1 1 d . . . . . H45L H 0.334308 0.085729 0.749288 0.061 Uiso 1 1 calc R U . . . 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 Tb1A 0.01642(9) 0.01729(11) 0.01093(9) -0.00332(9) 0.00256(7) -0.00016(11) Tb2A 0.01720(10) 0.01487(14) 0.01103(10) -0.00133(8) 0.00211(8) 0.00026(9) O1A 0.0187(19) 0.024(2) 0.024(2) -0.0067(16) 0.0065(15) -0.0040(16) O2A 0.0233(19) 0.0190(19) 0.0187(18) -0.0018(15) 0.0061(15) -0.0007(16) O3A 0.0215(18) 0.0173(18) 0.0135(16) 0.0024(13) 0.0035(13) -0.0012(14) O4A 0.030(2) 0.0211(19) 0.0169(18) -0.0009(15) 0.0062(15) 0.0066(16) O5A 0.0191(17) 0.0235(19) 0.0162(17) -0.0056(15) 0.0044(14) -0.0046(15) O6A 0.0195(18) 0.031(2) 0.021(2) -0.0083(16) 0.0070(15) -0.0035(16) O7A 0.028(2) 0.0168(18) 0.0118(17) 0.0006(14) 0.0003(14) 0.0017(15) O8A 0.029(2) 0.028(2) 0.0191(19) 0.0056(16) 0.0078(16) 0.0140(17) O9A 0.027(2) 0.022(2) 0.0199(19) 0.0003(15) 0.0035(15) 0.0102(16) O10A 0.0194(19) 0.030(2) 0.029(2) -0.0018(17) 0.0075(16) 0.0065(17) O11A 0.0225(19) 0.0157(18) 0.0218(19) 0.0002(14) 0.0023(15) 0.0001(15) O12A 0.0216(19) 0.018(2) 0.032(2) 0.0003(16) 0.0018(16) 0.0003(15) N1A 0.019(2) 0.0095(18) 0.0143(19) -0.0038(15) 0.0043(15) 0.0022(15) N2A 0.026(2) 0.026(2) 0.016(2) -0.0068(17) 0.0061(17) -0.0107(19) N3A 0.024(2) 0.020(2) 0.018(2) 0.0037(17) 0.0041(17) 0.0006(18) N4A 0.022(2) 0.020(2) 0.015(2) -0.0010(17) 0.0010(16) 0.0021(18) C1A 0.021(3) 0.013(2) 0.020(3) -0.0050(19) 0.003(2) 0.001(2) C2A 0.025(3) 0.032(3) 0.023(3) -0.008(2) -0.001(2) -0.007(2) C3A 0.040(4) 0.057(5) 0.064(6) 0.014(4) -0.023(4) -0.011(4) C5A 0.025(6) 0.032(7) 0.055(8) 0.001(6) 0.006(6) -0.011(5) C6A 0.026(7) 0.059(9) 0.053(9) 0.000(7) 0.013(6) -0.013(6) C7A 0.029(7) 0.064(9) 0.031(7) -0.007(6) 0.014(5) -0.009(6) C8A 0.052(8) 0.024(8) 0.043(7) -0.012(6) 0.004(6) -0.015(6) C9A 0.036(7) 0.066(10) 0.039(7) -0.022(7) 0.011(6) -0.018(7) C4A 0.030(3) 0.065(4) 0.041(3) 0.008(3) -0.008(2) -0.028(3) C5C 0.030(3) 0.065(4) 0.041(3) 0.008(3) -0.008(2) -0.028(3) C6C 0.030(3) 0.065(4) 0.041(3) 0.008(3) -0.008(2) -0.028(3) C7C 0.030(3) 0.065(4) 0.041(3) 0.008(3) -0.008(2) -0.028(3) C8C 0.030(3) 0.065(4) 0.041(3) 0.008(3) -0.008(2) -0.028(3) C9C 0.030(3) 0.065(4) 0.041(3) 0.008(3) -0.008(2) -0.028(3) C10A 0.015(2) 0.018(2) 0.016(2) -0.0007(19) -0.0003(18) -0.0001(18) C11A 0.023(3) 0.022(3) 0.019(3) 0.002(2) 0.008(2) 0.006(2) C12A 0.024(3) 0.025(3) 0.033(3) 0.004(2) 0.008(2) 0.004(2) C13A 0.025(3) 0.016(2) 0.021(3) 0.0008(19) 0.004(2) 0.007(2) C14A 0.026(3) 0.025(3) 0.033(3) 0.009(2) -0.002(2) 0.003(2) C15A 0.040(4) 0.027(3) 0.047(4) 0.014(3) 0.003(3) -0.001(3) C16A 0.035(3) 0.021(3) 0.055(4) 0.006(3) 0.014(3) 0.001(3) C17A 0.027(3) 0.028(3) 0.054(4) 0.003(3) 0.001(3) -0.003(3) C18A 0.032(3) 0.027(3) 0.031(3) 0.004(2) -0.006(3) -0.001(2) C19A 0.018(2) 0.016(2) 0.016(2) -0.0078(19) 0.0015(18) -0.0012(19) C21A 0.027(3) 0.031(3) 0.033(3) -0.004(3) -0.001(2) -0.017(2) C20A 0.025(3) 0.038(4) 0.025(3) -0.015(3) 0.005(2) -0.016(3) C22A 0.0177(19) 0.020(2) 0.022(2) 0.0003(17) -0.0061(16) 0.0023(15) C23A 0.0177(19) 0.020(2) 0.022(2) 0.0003(17) -0.0061(16) 0.0023(15) C24A 0.0177(19) 0.020(2) 0.022(2) 0.0003(17) -0.0061(16) 0.0023(15) C25A 0.0177(19) 0.020(2) 0.022(2) 0.0003(17) -0.0061(16) 0.0023(15) C26A 0.0177(19) 0.020(2) 0.022(2) 0.0003(17) -0.0061(16) 0.0023(15) C27A 0.0177(19) 0.020(2) 0.022(2) 0.0003(17) -0.0061(16) 0.0023(15) C22C 0.049(4) 0.096(7) 0.071(6) 0.020(5) -0.012(4) -0.010(5) C23C 0.049(4) 0.096(7) 0.071(6) 0.020(5) -0.012(4) -0.010(5) C24C 0.049(4) 0.096(7) 0.071(6) 0.020(5) -0.012(4) -0.010(5) C25C 0.049(4) 0.096(7) 0.071(6) 0.020(5) -0.012(4) -0.010(5) C26C 0.049(4) 0.096(7) 0.071(6) 0.020(5) -0.012(4) -0.010(5) C27C 0.049(4) 0.096(7) 0.071(6) 0.020(5) -0.012(4) -0.010(5) C28A 0.020(2) 0.022(3) 0.017(2) -0.001(2) 0.0022(19) -0.001(2) C29A 0.016(2) 0.021(2) 0.017(2) -0.0007(19) -0.0008(18) 0.0064(19) C30A 0.025(3) 0.031(3) 0.028(3) 0.004(2) 0.007(2) 0.007(2) C31A 0.020(2) 0.021(3) 0.024(3) 0.001(2) 0.002(2) 0.007(2) C32A 0.032(3) 0.033(4) 0.045(4) 0.005(3) -0.007(3) 0.000(3) C33A 0.030(4) 0.036(4) 0.075(6) 0.002(4) -0.008(4) -0.003(3) C34A 0.031(3) 0.025(3) 0.080(6) 0.003(3) 0.021(4) 0.001(3) C35A 0.048(4) 0.029(3) 0.045(4) 0.010(3) 0.020(3) 0.007(3) C36A 0.036(3) 0.022(3) 0.029(3) 0.004(2) 0.010(2) 0.011(2) C37A 0.023(3) 0.034(3) 0.019(3) 0.002(2) 0.009(2) 0.012(2) C38A 0.032(3) 0.029(3) 0.029(3) 0.008(2) 0.013(2) 0.017(2) C39A 0.038(4) 0.077(6) 0.031(4) 0.013(4) 0.010(3) 0.031(4) C40A 0.025(3) 0.028(3) 0.025(3) 0.003(2) 0.009(2) 0.016(2) C41A 0.027(3) 0.026(3) 0.039(4) 0.000(3) 0.007(3) 0.011(2) C42A 0.035(3) 0.046(4) 0.027(3) -0.004(3) 0.001(3) 0.014(3) C43A 0.033(3) 0.063(5) 0.029(3) 0.008(3) 0.012(3) 0.022(3) C44A 0.036(3) 0.041(4) 0.046(4) 0.013(3) 0.019(3) 0.004(3) C45A 0.027(3) 0.042(4) 0.028(3) 0.001(3) 0.005(2) 0.003(3) C46A 0.018(2) 0.022(3) 0.014(2) 0.0037(19) 0.0015(18) 0.005(2) C47A 0.029(3) 0.030(3) 0.023(3) -0.002(2) 0.006(2) 0.011(2) C48A 0.047(4) 0.087(6) 0.040(4) 0.026(4) 0.023(3) 0.035(4) C49A 0.023(3) 0.024(3) 0.022(3) 0.000(2) 0.004(2) 0.013(2) C50A 0.029(3) 0.022(3) 0.034(3) 0.001(2) 0.003(2) 0.005(2) C51A 0.052(4) 0.029(3) 0.037(4) 0.009(3) 0.012(3) 0.014(3) C52A 0.047(4) 0.043(4) 0.025(3) 0.001(3) -0.001(3) 0.022(3) C53A 0.033(3) 0.044(4) 0.044(4) -0.012(3) -0.006(3) 0.007(3) C54A 0.033(3) 0.025(3) 0.041(4) -0.001(3) 0.000(3) 0.000(2) C55A 0.021(2) 0.014(2) 0.020(2) -0.0042(19) 0.0057(19) 0.0013(19) C56A 0.022(2) 0.017(2) 0.022(3) -0.0104(19) 0.002(2) -0.0041(19) C57A 0.023(2) 0.022(3) 0.016(2) -0.009(2) 0.0003(19) -0.002(2) C58A 0.013(2) 0.021(2) 0.020(2) -0.0063(18) 0.0024(17) 0.0009(18) C59A 0.0168(19) 0.015(2) 0.014(2) -0.004(2) 0.0035(15) 0.006(2) C60A 0.020(2) 0.031(3) 0.018(2) -0.003(2) 0.0128(19) -0.008(2) C61A 0.022(2) 0.026(3) 0.014(2) -0.0033(19) 0.0044(18) 0.000(2) C62A 0.022(3) 0.024(3) 0.018(2) 0.003(2) 0.005(2) -0.003(2) C63A 0.023(2) 0.025(3) 0.022(3) -0.005(2) 0.009(2) -0.005(2) C64A 0.048(4) 0.038(4) 0.030(3) -0.014(3) 0.017(3) -0.022(3) C65A 0.067(5) 0.046(4) 0.035(4) -0.020(3) 0.024(3) -0.042(4) C66A 0.049(4) 0.040(4) 0.025(3) -0.015(3) 0.016(3) -0.027(3) C67A 0.046(4) 0.027(3) 0.024(3) 0.001(2) 0.008(3) -0.009(3) C68A 0.064(5) 0.034(4) 0.034(4) 0.003(3) 0.011(3) -0.024(3) C69A 0.060(5) 0.034(4) 0.032(4) 0.012(3) 0.011(3) -0.016(3) C70A 0.032(3) 0.033(3) 0.019(3) 0.008(2) 0.004(2) 0.000(3) C71A 0.029(3) 0.020(3) 0.014(2) -0.0031(19) 0.006(2) 0.001(2) C72A 0.018(2) 0.019(3) 0.020(2) 0.000(2) 0.0028(18) 0.005(2) C73A 0.043(4) 0.043(4) 0.022(3) 0.007(3) 0.009(3) -0.002(3) C74A 0.038(3) 0.045(4) 0.017(3) 0.002(3) 0.009(2) 0.006(3) C75A 0.024(3) 0.031(3) 0.017(2) 0.000(2) 0.002(2) 0.005(2) C76A 0.031(3) 0.036(3) 0.016(3) -0.006(2) 0.000(2) 0.013(3) C77A 0.036(3) 0.023(3) 0.018(3) -0.006(2) -0.003(2) 0.006(2) C78A 0.025(3) 0.014(2) 0.019(2) -0.0020(19) -0.002(2) 0.001(2) Tb1B 0.01917(11) 0.01607(14) 0.01360(11) 0.00193(9) 0.00529(8) 0.00234(9) Tb2B 0.02067(10) 0.01464(10) 0.01015(9) 0.00045(9) 0.00312(7) 0.00022(11) O1B 0.0240(19) 0.0179(18) 0.0157(17) 0.0028(14) 0.0011(14) 0.0060(15) O2B 0.0196(19) 0.0191(19) 0.0201(19) 0.0036(15) 0.0034(15) 0.0011(15) O3B 0.0189(17) 0.0194(18) 0.0133(16) -0.0005(13) 0.0025(13) -0.0001(14) O4B 0.0241(18) 0.030(2) 0.0107(16) 0.0002(14) 0.0037(13) -0.0019(15) O5B 0.027(2) 0.0162(19) 0.0192(19) 0.0039(15) 0.0073(16) 0.0035(16) O6B 0.028(2) 0.0200(19) 0.0160(18) 0.0052(15) 0.0066(15) 0.0091(16) O7B 0.0228(18) 0.0189(19) 0.0121(16) -0.0011(13) 0.0017(14) 0.0005(14) O8B 0.029(2) 0.029(2) 0.0160(18) 0.0005(16) 0.0020(15) -0.0080(17) O10B 0.034(2) 0.020(2) 0.031(2) 0.0018(17) 0.0156(18) 0.0071(17) O9B 0.029(2) 0.0160(19) 0.038(2) -0.0048(17) 0.0111(18) 0.0016(16) O11B 0.0242(19) 0.0203(19) 0.029(2) -0.0013(16) 0.0048(16) -0.0034(16) O12B 0.0249(19) 0.0213(19) 0.0175(18) -0.0029(14) 0.0060(15) -0.0058(15) N1B 0.0195(18) 0.024(2) 0.0184(19) -0.0001(18) 0.0062(15) 0.0001(18) N2B 0.028(2) 0.027(3) 0.024(2) 0.009(2) 0.0097(19) 0.002(2) N3B 0.020(2) 0.019(2) 0.0128(19) 0.0011(16) 0.0001(16) -0.0025(17) N4B 0.022(2) 0.021(2) 0.014(2) -0.0033(16) 0.0023(16) 0.0015(17) C1B 0.019(2) 0.012(2) 0.020(2) 0.0001(18) 0.0029(19) 0.0023(18) C2B 0.023(3) 0.024(3) 0.022(3) 0.007(2) 0.002(2) 0.006(2) C3B 0.028(3) 0.055(4) 0.025(3) -0.003(3) 0.004(2) 0.004(3) C4B 0.023(3) 0.032(3) 0.028(3) -0.001(2) -0.004(2) 0.010(2) C5B 0.039(4) 0.035(4) 0.052(4) -0.005(3) -0.006(3) 0.014(3) C6B 0.060(5) 0.048(5) 0.060(5) -0.020(4) -0.012(4) 0.032(4) C7B 0.037(4) 0.083(7) 0.041(4) -0.022(4) -0.005(3) 0.032(4) C8B 0.028(3) 0.077(6) 0.032(4) -0.012(4) 0.005(3) 0.009(3) C9B 0.031(3) 0.036(4) 0.035(3) -0.002(3) 0.007(3) 0.009(3) C10B 0.022(2) 0.017(2) 0.011(2) 0.0005(18) 0.0044(18) 0.005(2) C11B 0.024(3) 0.017(2) 0.017(2) -0.0001(19) 0.0002(19) -0.001(2) C12B 0.029(3) 0.024(3) 0.027(3) -0.010(2) -0.003(2) 0.005(2) C13B 0.018(2) 0.021(2) 0.021(2) -0.003(2) 0.0027(19) -0.0042(19) C14B 0.021(2) 0.031(3) 0.025(3) 0.003(2) 0.0041(19) 0.002(2) C15B 0.025(3) 0.027(3) 0.040(3) 0.001(3) -0.004(2) 0.005(2) C16B 0.019(3) 0.031(3) 0.057(4) -0.015(3) -0.001(3) 0.004(2) C17B 0.026(3) 0.037(3) 0.040(3) -0.015(3) 0.011(2) 0.001(2) C18B 0.028(3) 0.026(3) 0.026(3) -0.006(2) 0.008(2) -0.004(2) C19B 0.021(2) 0.014(2) 0.016(2) -0.0016(18) 0.0016(19) 0.004(2) C20B 0.021(3) 0.016(2) 0.019(2) 0.0039(19) 0.003(2) 0.004(2) C21B 0.033(3) 0.029(3) 0.021(3) 0.006(2) 0.003(2) 0.009(2) C22B 0.020(2) 0.017(2) 0.022(3) 0.0032(19) 0.0023(19) 0.0067(19) C23B 0.042(4) 0.022(3) 0.046(4) -0.005(3) 0.012(3) 0.003(3) C24B 0.058(5) 0.023(3) 0.051(4) -0.010(3) 0.004(4) 0.008(3) C25B 0.061(5) 0.042(4) 0.025(3) -0.008(3) 0.006(3) 0.030(4) C26B 0.055(5) 0.054(5) 0.028(3) 0.008(3) 0.017(3) 0.029(4) C27B 0.038(3) 0.034(3) 0.025(3) 0.010(3) 0.014(3) 0.016(3) C28B 0.020(2) 0.016(2) 0.023(3) 0.000(2) 0.001(2) -0.001(2) C29B 0.028(3) 0.029(3) 0.027(3) -0.004(2) 0.005(2) -0.014(2) C30B 0.036(4) 0.038(4) 0.053(5) 0.001(3) -0.003(3) -0.011(3) C31B 0.031(3) 0.024(3) 0.022(3) -0.002(2) 0.004(2) -0.012(2) C32B 0.049(4) 0.037(4) 0.024(3) -0.007(3) 0.005(3) -0.012(3) C33B 0.075(6) 0.041(4) 0.031(4) -0.013(3) 0.022(4) -0.012(4) C34B 0.060(5) 0.029(4) 0.069(6) -0.008(4) 0.026(4) 0.002(3) C35B 0.053(5) 0.029(4) 0.057(5) 0.001(3) -0.002(4) 0.000(3) C36B 0.048(4) 0.027(3) 0.029(3) -0.002(2) 0.002(3) -0.002(3) C37B 0.034(3) 0.017(3) 0.031(3) -0.004(2) 0.017(3) 0.001(2) C38B 0.040(4) 0.022(3) 0.064(5) -0.008(3) 0.034(4) -0.010(3) C39B 0.046(4) 0.035(4) 0.057(5) -0.006(3) 0.031(4) -0.005(3) C40B 0.032(3) 0.018(3) 0.035(3) -0.005(2) 0.013(2) -0.005(2) C41B 0.032(3) 0.018(3) 0.035(3) -0.005(2) 0.013(2) -0.005(2) C42B 0.032(3) 0.018(3) 0.035(3) -0.005(2) 0.013(2) -0.005(2) C43B 0.032(3) 0.018(3) 0.035(3) -0.005(2) 0.013(2) -0.005(2) C44B 0.032(3) 0.018(3) 0.035(3) -0.005(2) 0.013(2) -0.005(2) C45B 0.032(3) 0.018(3) 0.035(3) -0.005(2) 0.013(2) -0.005(2) C40D 0.057(5) 0.038(4) 0.071(7) -0.025(5) 0.040(5) -0.026(4) C41D 0.057(5) 0.038(4) 0.071(7) -0.025(5) 0.040(5) -0.026(4) C42D 0.057(5) 0.038(4) 0.071(7) -0.025(5) 0.040(5) -0.026(4) C43D 0.057(5) 0.038(4) 0.071(7) -0.025(5) 0.040(5) -0.026(4) C44D 0.057(5) 0.038(4) 0.071(7) -0.025(5) 0.040(5) -0.026(4) C45D 0.057(5) 0.038(4) 0.071(7) -0.025(5) 0.040(5) -0.026(4) C46B 0.022(2) 0.021(3) 0.013(2) -0.0014(19) 0.0009(19) -0.004(2) C47B 0.028(3) 0.025(3) 0.019(3) 0.001(2) 0.007(2) -0.008(2) C48B 0.032(3) 0.032(3) 0.031(3) 0.013(3) 0.001(2) -0.008(2) C49B 0.023(3) 0.017(3) 0.029(3) 0.001(2) 0.004(2) -0.006(2) C50B 0.034(3) 0.026(3) 0.030(3) -0.001(2) 0.000(3) -0.005(2) C51B 0.049(4) 0.035(4) 0.040(4) 0.002(3) -0.012(3) -0.012(3) C52B 0.030(4) 0.036(4) 0.082(6) 0.018(4) -0.017(4) -0.015(3) C53B 0.025(3) 0.031(3) 0.087(6) 0.011(4) 0.009(3) -0.005(3) C54B 0.033(3) 0.025(3) 0.058(4) 0.001(3) 0.018(3) -0.005(2) C55B 0.031(3) 0.036(3) 0.019(3) 0.001(2) 0.003(2) 0.007(2) C56B 0.039(4) 0.040(4) 0.035(4) 0.000(3) 0.013(3) 0.016(3) C57B 0.039(3) 0.049(4) 0.022(3) -0.012(3) 0.010(3) -0.003(3) C58B 0.026(2) 0.045(3) 0.017(2) -0.003(3) 0.0058(18) -0.008(3) C59B 0.027(3) 0.038(3) 0.007(2) 0.001(2) -0.0006(18) -0.006(2) C60B 0.018(2) 0.027(3) 0.019(2) 0.005(2) 0.0015(19) -0.005(2) C61B 0.034(3) 0.051(4) 0.015(3) -0.005(3) 0.009(2) -0.013(3) C62B 0.028(3) 0.058(4) 0.017(3) 0.001(3) 0.004(2) -0.019(3) C63B 0.023(3) 0.044(4) 0.021(3) 0.006(2) 0.005(2) -0.014(3) C64B 0.035(3) 0.046(4) 0.031(3) 0.022(3) 0.005(3) -0.006(3) C65B 0.043(4) 0.043(4) 0.047(4) 0.030(3) 0.016(3) 0.010(3) C66B 0.041(4) 0.029(3) 0.040(4) 0.022(3) 0.019(3) 0.013(3) C67B 0.031(3) 0.023(3) 0.020(3) 0.004(2) 0.002(2) 0.001(2) C68B 0.037(3) 0.024(3) 0.026(3) 0.010(2) 0.001(2) 0.001(2) C69B 0.040(3) 0.034(3) 0.018(3) 0.010(2) 0.003(2) -0.010(3) C70B 0.026(3) 0.035(3) 0.017(3) 0.002(2) 0.005(2) -0.006(2) C71B 0.023(3) 0.024(3) 0.015(2) 0.003(2) 0.0006(19) -0.002(2) C72B 0.031(3) 0.017(2) 0.013(2) -0.0076(19) 0.0029(19) -0.009(2) C73B 0.033(3) 0.050(4) 0.014(3) -0.002(2) 0.007(2) -0.013(3) C74B 0.028(3) 0.043(4) 0.019(3) -0.010(3) 0.012(2) -0.011(3) C75B 0.018(2) 0.039(3) 0.015(2) -0.007(2) 0.0034(18) 0.001(2) C76B 0.027(3) 0.041(4) 0.026(3) -0.012(3) 0.008(2) 0.006(3) C77B 0.029(3) 0.022(3) 0.033(3) -0.007(2) 0.004(2) 0.008(2) C78B 0.025(3) 0.025(3) 0.022(3) -0.005(2) 0.006(2) 0.004(2) O1L 0.032(3) 0.037(3) 0.066(4) 0.020(3) -0.014(2) -0.002(2) O2L 0.028(2) 0.050(3) 0.064(4) 0.014(3) -0.001(2) 0.006(2) C1L 0.037(4) 0.041(4) 0.047(4) 0.014(3) 0.002(3) 0.006(3) C2L 0.040(4) 0.046(5) 0.084(7) 0.032(5) -0.015(4) -0.002(4) C3L 0.058(5) 0.056(6) 0.088(7) 0.040(5) -0.011(5) -0.003(5) C4L 0.134(5) 0.062(3) 0.102(4) 0.008(3) -0.048(4) 0.017(3) C5L 0.134(5) 0.062(3) 0.102(4) 0.008(3) -0.048(4) 0.017(3) C6L 0.134(5) 0.062(3) 0.102(4) 0.008(3) -0.048(4) 0.017(3) C7L 0.134(5) 0.062(3) 0.102(4) 0.008(3) -0.048(4) 0.017(3) C8L 0.134(5) 0.062(3) 0.102(4) 0.008(3) -0.048(4) 0.017(3) C9L 0.134(5) 0.062(3) 0.102(4) 0.008(3) -0.048(4) 0.017(3) O3L 0.045(3) 0.032(3) 0.059(3) 0.020(2) -0.013(2) -0.022(2) O4L 0.081(5) 0.046(3) 0.081(5) 0.027(3) -0.049(4) -0.034(3) C10L 0.032(3) 0.022(3) 0.029(3) 0.000(2) -0.003(2) -0.004(2) C11L 0.037(3) 0.022(3) 0.035(3) -0.004(2) 0.011(3) -0.009(2) C12L 0.030(3) 0.026(3) 0.075(5) -0.006(3) 0.015(3) -0.009(3) C13L 0.029(3) 0.020(3) 0.044(4) 0.003(2) 0.009(3) -0.008(2) C14L 0.035(4) 0.051(5) 0.054(5) 0.004(4) 0.003(3) -0.009(3) C15L 0.031(3) 0.072(6) 0.086(7) 0.020(6) -0.004(4) 0.004(4) C16L 0.044(4) 0.049(5) 0.100(8) 0.014(5) 0.022(5) 0.006(4) C17L 0.047(4) 0.043(5) 0.074(6) -0.004(4) 0.018(4) 0.000(3) C18L 0.044(4) 0.029(3) 0.053(4) -0.001(3) 0.015(3) -0.002(3) O5L 0.015(4) 0.012(3) 0.065(6) 0.004(4) 0.004(4) 0.004(3) O6L 0.019(4) 0.023(4) 0.043(5) 0.002(4) 0.017(4) 0.002(3) C19L 0.027(6) 0.013(5) 0.035(6) -0.002(4) 0.010(5) 0.004(4) C20L 0.072(9) 0.042(7) 0.056(7) 0.007(6) 0.003(7) 0.032(6) C21L 0.116(14) 0.056(9) 0.120(15) 0.013(9) 0.060(12) 0.058(9) C22L 0.047(4) 0.069(5) 0.095(7) 0.031(5) 0.014(4) 0.001(4) C23L 0.047(4) 0.069(5) 0.095(7) 0.031(5) 0.014(4) 0.001(4) C24L 0.047(4) 0.069(5) 0.095(7) 0.031(5) 0.014(4) 0.001(4) C25L 0.047(4) 0.069(5) 0.095(7) 0.031(5) 0.014(4) 0.001(4) C26L 0.047(4) 0.069(5) 0.095(7) 0.031(5) 0.014(4) 0.001(4) C27L 0.047(4) 0.069(5) 0.095(7) 0.031(5) 0.014(4) 0.001(4) O5K 0.092(10) 0.022(5) 0.052(7) 0.002(5) 0.020(7) 0.003(6) O6K 0.146(16) 0.051(8) 0.079(11) 0.013(7) 0.047(11) 0.010(9) C19K 0.116(18) 0.030(8) 0.052(11) 0.004(7) 0.007(11) 0.010(10) C20K 0.072(9) 0.042(7) 0.056(7) 0.007(6) 0.003(7) 0.032(6) C21K 0.116(14) 0.056(9) 0.120(15) 0.013(9) 0.060(12) 0.058(9) C22K 0.098(8) 0.068(7) 0.125(10) -0.008(7) -0.020(7) 0.023(6) C23K 0.098(8) 0.068(7) 0.125(10) -0.008(7) -0.020(7) 0.023(6) C24K 0.098(8) 0.068(7) 0.125(10) -0.008(7) -0.020(7) 0.023(6) C25K 0.098(8) 0.068(7) 0.125(10) -0.008(7) -0.020(7) 0.023(6) C26K 0.098(8) 0.068(7) 0.125(10) -0.008(7) -0.020(7) 0.023(6) C27K 0.098(8) 0.068(7) 0.125(10) -0.008(7) -0.020(7) 0.023(6) O7L 0.028(2) 0.030(2) 0.051(3) 0.007(2) 0.0103(19) 0.0039(18) O8L 0.067(3) 0.039(3) 0.042(3) 0.011(2) 0.008(3) 0.011(3) C28L 0.039(3) 0.027(3) 0.033(3) -0.003(3) 0.003(3) -0.002(3) C29L 0.051(4) 0.025(3) 0.034(3) -0.001(3) 0.010(3) 0.005(3) C30L 0.081(6) 0.059(5) 0.039(4) -0.010(4) 0.016(4) 0.015(5) C31L 0.032(3) 0.029(3) 0.035(3) -0.001(3) 0.014(2) 0.003(2) C32L 0.047(4) 0.032(4) 0.044(4) 0.009(3) 0.015(3) 0.000(3) C33L 0.036(3) 0.038(4) 0.062(5) 0.009(4) 0.012(3) -0.004(3) C34L 0.034(3) 0.045(4) 0.053(4) 0.004(3) 0.004(3) -0.001(3) C35L 0.033(3) 0.053(4) 0.042(4) 0.009(3) 0.013(3) 0.006(3) C36L 0.028(3) 0.046(4) 0.042(4) 0.006(3) 0.015(3) 0.000(3) O9L 0.057(3) 0.057(4) 0.041(3) 0.020(3) 0.011(3) -0.002(3) O10L 0.077(5) 0.052(4) 0.103(6) 0.036(4) -0.027(4) -0.016(3) C37L 0.057(5) 0.029(3) 0.047(4) 0.004(3) 0.013(4) 0.010(3) C38L 0.069(5) 0.024(3) 0.046(4) 0.010(3) 0.023(4) 0.011(3) C39L 0.133(10) 0.031(4) 0.059(6) -0.002(4) 0.003(6) -0.030(5) C40L 0.030(3) 0.028(3) 0.043(4) -0.001(3) 0.015(3) -0.001(2) C41L 0.030(3) 0.030(3) 0.051(4) -0.006(3) 0.007(3) -0.007(3) C42L 0.041(4) 0.035(4) 0.060(5) -0.018(3) 0.020(3) -0.013(3) C43L 0.041(4) 0.060(5) 0.044(4) -0.006(4) 0.013(3) -0.016(4) C44L 0.047(5) 0.078(6) 0.045(5) 0.013(4) 0.014(4) 0.008(4) C45L 0.049(4) 0.058(5) 0.049(5) 0.012(4) 0.021(4) 0.020(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Tb Tb -0.1723 4.1537 '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 O1A Tb1A O7A 79.06(14) O1A Tb1A O5A 137.18(13) O7A Tb1A O5A 75.34(13) O1A Tb1A O4A 82.50(15) O7A Tb1A O4A 131.09(13) O5A Tb1A O4A 89.10(14) O1A Tb1A O10A 127.84(15) O7A Tb1A O10A 85.46(14) O5A Tb1A O10A 83.72(14) O4A Tb1A O10A 139.37(14) O1A Tb1A O9A 74.85(14) O7A Tb1A O9A 78.16(13) O5A Tb1A O9A 130.69(14) O4A Tb1A O9A 138.55(13) O10A Tb1A O9A 53.22(15) O1A Tb1A N1A 78.01(14) O7A Tb1A N1A 143.14(14) O5A Tb1A N1A 139.04(13) O4A Tb1A N1A 73.44(13) O10A Tb1A N1A 86.25(14) O9A Tb1A N1A 68.21(13) O1A Tb1A N2A 136.38(14) O7A Tb1A N2A 144.53(14) O5A Tb1A N2A 75.93(13) O4A Tb1A N2A 68.37(14) O10A Tb1A N2A 71.10(15) O9A Tb1A N2A 106.08(14) N1A Tb1A N2A 63.26(14) O1A Tb1A O3A 70.30(13) O7A Tb1A O3A 79.86(12) O5A Tb1A O3A 71.81(12) O4A Tb1A O3A 51.27(12) O10A Tb1A O3A 153.92(13) O9A Tb1A O3A 141.59(13) N1A Tb1A O3A 118.14(12) N2A Tb1A O3A 110.11(13) O1A Tb1A C37A 101.82(17) O7A Tb1A C37A 83.33(15) O5A Tb1A C37A 108.53(17) O4A Tb1A C37A 145.06(15) O10A Tb1A C37A 26.46(17) O9A Tb1A C37A 26.97(17) N1A Tb1A C37A 73.66(15) N2A Tb1A C37A 86.50(17) O3A Tb1A C37A 162.50(14) O1A Tb1A C10A 78.07(15) O7A Tb1A C10A 105.70(14) O5A Tb1A C10A 76.61(14) O4A Tb1A C10A 25.67(13) O10A Tb1A C10A 153.81(15) O9A Tb1A C10A 151.38(14) N1A Tb1A C10A 97.31(14) N2A Tb1A C10A 87.30(15) O3A Tb1A C10A 25.96(13) C37A Tb1A C10A 170.68(15) O1A Tb1A Tb2A 69.23(10) O7A Tb1A Tb2A 45.79(10) O5A Tb1A Tb2A 68.27(9) O4A Tb1A Tb2A 85.32(9) O10A Tb1A Tb2A 127.55(10) O9A Tb1A Tb2A 116.95(9) N1A Tb1A Tb2A 142.96(10) N2A Tb1A Tb2A 135.60(10) O3A Tb1A Tb2A 34.07(8) C37A Tb1A Tb2A 128.92(12) C10A Tb1A Tb2A 59.96(10) O6A Tb2A O3A 76.04(14) O6A Tb2A O2A 134.87(13) O3A Tb2A O2A 73.37(13) O6A Tb2A O8A 77.87(15) O3A Tb2A O8A 123.16(13) O2A Tb2A O8A 92.01(14) O6A Tb2A O12A 131.35(14) O3A Tb2A O12A 92.38(14) O2A Tb2A O12A 82.51(14) O8A Tb2A O12A 140.90(14) O6A Tb2A O11A 78.50(14) O3A Tb2A O11A 78.34(13) O2A Tb2A O11A 125.37(13) O8A Tb2A O11A 142.20(14) O12A Tb2A O11A 52.85(13) O6A Tb2A N4A 80.90(15) O3A Tb2A N4A 144.15(15) O2A Tb2A N4A 139.98(14) O8A Tb2A N4A 77.08(14) O12A Tb2A N4A 82.59(14) O11A Tb2A N4A 70.36(14) O6A Tb2A N3A 135.37(15) O3A Tb2A N3A 147.49(14) O2A Tb2A N3A 76.08(14) O8A Tb2A N3A 68.40(14) O12A Tb2A N3A 72.72(14) O11A Tb2A N3A 111.60(14) N4A Tb2A N3A 64.06(15) O6A Tb2A C46A 105.15(16) O3A Tb2A C46A 87.41(14) O2A Tb2A C46A 105.76(15) O8A Tb2A C46A 148.39(14) O12A Tb2A C46A 26.30(15) O11A Tb2A C46A 26.79(15) N4A Tb2A C46A 72.50(15) N3A Tb2A C46A 90.38(15) O6A Tb2A O7A 69.80(13) O3A Tb2A O7A 74.97(12) O2A Tb2A O7A 70.73(12) O8A Tb2A O7A 48.69(12) O12A Tb2A O7A 152.65(13) O11A Tb2A O7A 142.45(12) N4A Tb2A O7A 121.75(12) N3A Tb2A O7A 105.08(13) C46A Tb2A O7A 162.34(13) O6A Tb2A C28A 74.11(15) O3A Tb2A C28A 99.73(14) O2A Tb2A C28A 79.25(14) O8A Tb2A C28A 24.01(14) O12A Tb2A C28A 154.13(14) O11A Tb2A C28A 152.12(14) N4A Tb2A C28A 99.88(15) N3A Tb2A C28A 85.13(15) C46A Tb2A C28A 172.30(15) O7A Tb2A C28A 24.81(13) O6A Tb2A Tb1A 68.23(10) O3A Tb2A Tb1A 39.17(9) O2A Tb2A Tb1A 67.04(9) O8A Tb2A Tb1A 84.24(9) O12A Tb2A Tb1A 127.28(10) O11A Tb2A Tb1A 113.37(9) N4A Tb2A Tb1A 146.68(11) N3A Tb2A Tb1A 132.87(11) C46A Tb2A Tb1A 126.58(11) O7A Tb2A Tb1A 35.80(7) C28A Tb2A Tb1A 60.58(11) C1A O1A Tb1A 135.7(4) C1A O2A Tb2A 137.3(4) C10A O3A Tb2A 163.4(4) C10A O3A Tb1A 89.0(3) Tb2A O3A Tb1A 106.76(14) C10A O4A Tb1A 97.5(3) C19A O5A Tb1A 135.7(3) C19A O6A Tb2A 139.4(4) C28A O7A Tb1A 176.2(4) C28A O7A Tb2A 82.2(3) Tb1A O7A Tb2A 98.41(13) C28A O8A Tb2A 106.3(3) C37A O9A Tb1A 91.2(4) C37A O10A Tb1A 93.0(3) C46A O11A Tb2A 91.7(3) C46A O12A Tb2A 93.9(3) C55A N1A C59A 117.9(4) C55A N1A Tb1A 121.8(3) C59A N1A Tb1A 120.3(3) C66A N2A C60A 118.5(5) C66A N2A Tb1A 122.3(4) C60A N2A Tb1A 119.1(4) C67A N3A C71A 117.5(5) C67A N3A Tb2A 122.9(4) C71A N3A Tb2A 119.5(4) C78A N4A C72A 118.6(5) C78A N4A Tb2A 121.1(4) C72A N4A Tb2A 120.2(4) O2A C1A O1A 126.0(5) O2A C1A C2A 117.9(5) O1A C1A C2A 116.0(5) C4A C2A C1A 113.6(5) C4A C2A C3A 115.4(6) C1A C2A C3A 106.8(5) C6A C5A C4A 117.0(12) C5A C6A C7A 120.6(15) C8A C7A C6A 123.5(15) C7A C8A C9A 116.5(14) C4A C9A C8A 122.6(16) C5C C4A C9C 120.0 C9A C4A C5A 119.7(11) C9A C4A C2A 131.1(12) C5C C4A C2A 122.1(6) C9C C4A C2A 117.8(6) C5A C4A C2A 109.2(8) C4A C5C C6C 120.0 C7C C6C C5C 120.0 C6C C7C C8C 120.0 C9C C8C C7C 120.0 C8C C9C C4A 120.0 O4A C10A O3A 120.5(5) O4A C10A C11A 119.6(5) O3A C10A C11A 119.9(5) O4A C10A Tb1A 56.8(3) O3A C10A Tb1A 65.0(3) C11A C10A Tb1A 167.5(4) C13A C11A C10A 109.8(4) C13A C11A C12A 115.7(5) C10A C11A C12A 108.0(5) C14A C13A C18A 117.3(6) C14A C13A C11A 123.0(5) C18A C13A C11A 119.8(5) C13A C14A C15A 120.8(6) C16A C15A C14A 120.4(6) C17A C16A C15A 119.1(6) C16A C17A C18A 120.5(6) C17A C18A C13A 121.8(6) O6A C19A O5A 126.0(5) O6A C19A C20A 115.9(5) O5A C19A C20A 118.1(5) C22A C20A C21A 113.9(7) C22A C20A C19A 112.1(7) C21A C20A C19A 114.6(5) C21A C20A C22C 107.2(7) C19A C20A C22C 101.4(6) C20A C22A C27A 121.0(10) C20A C22A C23A 122.0(9) C27A C22A C23A 117.1(10) C24A C23A C22A 120.4(10) C23A C24A C25A 123.0(10) C24A C25A C26A 118.7(10) C25A C26A C27A 119.8(10) C26A C27A C22A 121.0(10) C23C C22C C27C 120.0 C23C C22C C20A 120.1(9) C27C C22C C20A 119.9(9) C22C C23C C24C 120.0 C25C C24C C23C 120.0 C24C C25C C26C 120.0 C27C C26C C25C 120.0 C26C C27C C22C 120.0 O7A C28A O8A 122.2(5) O7A C28A C29A 122.0(5) O8A C28A C29A 115.8(5) O7A C28A Tb2A 73.0(3) O8A C28A Tb2A 49.7(3) C29A C28A Tb2A 162.8(4) C31A C29A C28A 107.5(4) C31A C29A C30A 111.1(5) C28A C29A C30A 114.3(4) C36A C31A C32A 119.7(6) C36A C31A C29A 120.1(5) C32A C31A C29A 120.2(5) C33A C32A C31A 119.5(7) C34A C33A C32A 120.7(7) C33A C34A C35A 120.2(7) C34A C35A C36A 120.1(7) C31A C36A C35A 119.7(7) O10A C37A O9A 121.6(5) O10A C37A C38A 120.3(5) O9A C37A C38A 118.0(6) O10A C37A Tb1A 60.5(3) O9A C37A Tb1A 61.9(3) C38A C37A Tb1A 167.1(4) C39A C38A C40A 112.9(5) C39A C38A C37A 111.6(6) C40A C38A C37A 106.5(5) C45A C40A C41A 118.8(6) C45A C40A C38A 121.3(6) C41A C40A C38A 119.8(6) C42A C41A C40A 121.1(6) C41A C42A C43A 119.9(7) C42A C43A C44A 120.0(6) C43A C44A C45A 120.1(7) C40A C45A C44A 119.9(6) O12A C46A O11A 120.5(5) O12A C46A C47A 120.7(5) O11A C46A C47A 118.8(5) O12A C46A Tb2A 59.8(3) O11A C46A Tb2A 61.5(3) C47A C46A Tb2A 168.9(4) C48A C47A C49A 113.4(6) C48A C47A C46A 110.8(5) C49A C47A C46A 109.6(5) C54A C49A C50A 118.3(6) C54A C49A C47A 122.5(6) C50A C49A C47A 119.2(6) C51A C50A C49A 120.8(6) C52A C51A C50A 120.1(7) C51A C52A C53A 119.8(6) C52A C53A C54A 120.0(7) C49A C54A C53A 121.0(6) N1A C55A C56A 123.2(5) C57A C56A C55A 119.0(5) C56A C57A C58A 119.6(5) C57A C58A C59A 117.8(5) C57A C58A C61A 122.4(5) C59A C58A C61A 119.8(5) N1A C59A C58A 122.4(5) N1A C59A C60A 117.5(4) C58A C59A C60A 120.1(5) N2A C60A C59A 119.8(5) N2A C60A C63A 121.8(5) C59A C60A C63A 118.4(5) C62A C61A C58A 120.9(5) C61A C62A C63A 121.1(5) C64A C63A C60A 118.4(5) C64A C63A C62A 121.8(5) C60A C63A C62A 119.7(5) C65A C64A C63A 118.9(6) C64A C65A C66A 118.8(6) N2A C66A C65A 123.4(6) N3A C67A C68A 124.0(6) C69A C68A C67A 118.4(6) C68A C69A C70A 119.7(6) C69A C70A C71A 118.0(6) C69A C70A C73A 122.4(6) C71A C70A C73A 119.5(6) N3A C71A C70A 122.5(5) N3A C71A C72A 118.0(5) C70A C71A C72A 119.5(5) N4A C72A C75A 123.0(5) N4A C72A C71A 118.1(5) C75A C72A C71A 118.9(5) C74A C73A C70A 121.4(6) C73A C74A C75A 120.8(6) C76A C75A C72A 116.9(5) C76A C75A C74A 123.2(5) C72A C75A C74A 119.9(6) C77A C76A C75A 119.9(5) C76A C77A C78A 119.4(6) N4A C78A C77A 122.2(5) O5B Tb1B O1B 138.47(13) O5B Tb1B O7B 77.20(14) O1B Tb1B O7B 75.70(13) O5B Tb1B O9B 129.72(14) O1B Tb1B O9B 78.50(14) O7B Tb1B O9B 85.44(14) O5B Tb1B O4B 82.49(14) O1B Tb1B O4B 88.61(13) O7B Tb1B O4B 125.98(13) O9B Tb1B O4B 142.01(13) O5B Tb1B O10B 77.38(14) O1B Tb1B O10B 124.74(14) O7B Tb1B O10B 76.31(14) O9B Tb1B O10B 52.62(14) O4B Tb1B O10B 145.49(14) O5B Tb1B O3B 70.14(13) O1B Tb1B O3B 72.53(13) O7B Tb1B O3B 74.15(12) O9B Tb1B O3B 147.79(13) O4B Tb1B O3B 51.86(11) O10B Tb1B O3B 139.91(12) O5B Tb1B N2B 77.53(15) O1B Tb1B N2B 140.39(15) O7B Tb1B N2B 140.63(15) O9B Tb1B N2B 88.01(15) O4B Tb1B N2B 79.48(15) O10B Tb1B N2B 69.03(16) O3B Tb1B N2B 123.48(14) O5B Tb1B N1B 135.19(14) O1B Tb1B N1B 77.28(14) O7B Tb1B N1B 147.56(14) O9B Tb1B N1B 71.82(14) O4B Tb1B N1B 70.52(13) O10B Tb1B N1B 105.50(14) O3B Tb1B N1B 114.01(13) N2B Tb1B N1B 63.12(15) O5B Tb1B C37B 103.97(16) O1B Tb1B C37B 102.49(16) O7B Tb1B C37B 81.54(16) O9B Tb1B C37B 26.12(15) O4B Tb1B C37B 152.36(15) O10B Tb1B C37B 26.60(15) O3B Tb1B C37B 155.68(15) N2B Tb1B C37B 75.88(18) N1B Tb1B C37B 87.13(15) O5B Tb1B C10B 74.20(15) O1B Tb1B C10B 80.47(14) O7B Tb1B C10B 100.46(14) O9B Tb1B C10B 156.00(14) O4B Tb1B C10B 25.52(12) O10B Tb1B C10B 151.37(14) O3B Tb1B C10B 26.36(12) N2B Tb1B C10B 101.09(15) N1B Tb1B C10B 92.39(14) C37B Tb1B C10B 176.81(17) O5B Tb1B Tb2B 69.71(9) O1B Tb1B Tb2B 69.34(9) O7B Tb1B Tb2B 39.31(10) O9B Tb1B Tb2B 120.41(11) O4B Tb1B Tb2B 86.71(8) O10B Tb1B Tb2B 111.55(9) O3B Tb1B Tb2B 34.85(8) N2B Tb1B Tb2B 145.82(11) N1B Tb1B Tb2B 139.87(10) C37B Tb1B Tb2B 120.85(12) C10B Tb1B Tb2B 61.19(10) O3B Tb2B O2B 77.25(13) O3B Tb2B O6B 72.45(13) O2B Tb2B O6B 137.95(13) O3B Tb2B O8B 126.17(13) O2B Tb2B O8B 77.93(15) O6B Tb2B O8B 97.13(15) O3B Tb2B O11B 95.73(13) O2B Tb2B O11B 124.18(14) O6B Tb2B O11B 87.69(14) O8B Tb2B O11B 137.39(13) O3B Tb2B O12B 76.11(13) O2B Tb2B O12B 72.89(13) O6B Tb2B O12B 125.03(14) O8B Tb2B O12B 137.69(14) O11B Tb2B O12B 52.02(13) O3B Tb2B O7B 74.55(12) O2B Tb2B O7B 70.58(13) O6B Tb2B O7B 73.68(13) O8B Tb2B O7B 52.25(12) O11B Tb2B O7B 160.80(13) O12B Tb2B O7B 137.08(12) O3B Tb2B N3B 144.28(14) O2B Tb2B N3B 81.51(14) O6B Tb2B N3B 138.38(14) O8B Tb2B N3B 75.67(14) O11B Tb2B N3B 73.09(14) O12B Tb2B N3B 70.32(13) O7B Tb2B N3B 124.27(13) O3B Tb2B N4B 145.39(13) O2B Tb2B N4B 136.75(14) O6B Tb2B N4B 74.95(13) O8B Tb2B N4B 69.08(14) O11B Tb2B N4B 71.51(14) O12B Tb2B N4B 114.94(13) O7B Tb2B N4B 107.01(13) N3B Tb2B N4B 64.09(15) O3B Tb2B C28B 101.09(15) O2B Tb2B C28B 74.80(15) O6B Tb2B C28B 83.10(15) O8B Tb2B C28B 25.86(14) O11B Tb2B C28B 157.36(15) O12B Tb2B C28B 147.37(14) O7B Tb2B C28B 26.59(14) N3B Tb2B C28B 100.60(15) N4B Tb2B C28B 86.11(15) O3B Tb2B C46B 88.66(14) O2B Tb2B C46B 97.85(15) O6B Tb2B C46B 109.72(15) O8B Tb2B C46B 141.71(14) O11B Tb2B C46B 26.37(15) O12B Tb2B C46B 26.08(14) O7B Tb2B C46B 161.20(13) N3B Tb2B C46B 66.10(14) N4B Tb2B C46B 91.59(15) C28B Tb2B C46B 165.94(16) O3B Tb2B Tb1B 38.79(9) O2B Tb2B Tb1B 69.00(10) O6B Tb2B Tb1B 69.09(9) O8B Tb2B Tb1B 87.64(9) O11B Tb2B Tb1B 132.60(10) O12B Tb2B Tb1B 109.01(8) O7B Tb2B Tb1B 35.77(8) N3B Tb2B Tb1B 148.65(10) N4B Tb2B Tb1B 133.98(10) C28B Tb2B Tb1B 62.30(11) C46B Tb2B Tb1B 126.85(10) C1B O1B Tb1B 134.5(3) C1B O2B Tb2B 136.8(4) C10B O3B Tb2B 161.3(3) C10B O3B Tb1B 92.2(3) Tb2B O3B Tb1B 106.36(14) C10B O4B Tb1B 96.1(3) C19B O5B Tb1B 136.9(4) C19B O6B Tb2B 134.7(3) C28B O7B Tb1B 164.2(4) C28B O7B Tb2B 90.2(3) Tb1B O7B Tb2B 104.92(14) C28B O8B Tb2B 96.9(3) C37B O10B Tb1B 91.9(3) C37B O9B Tb1B 95.3(4) C46B O11B Tb2B 94.8(3) C46B O12B Tb2B 92.2(3) C55B N1B C59B 118.4(5) C55B N1B Tb1B 122.3(4) C59B N1B Tb1B 119.3(4) C66B N2B C60B 117.8(5) C66B N2B Tb1B 121.1(4) C60B N2B Tb1B 121.1(4) C67B N3B C71B 118.9(5) C67B N3B Tb2B 121.6(4) C71B N3B Tb2B 119.5(4) C78B N4B C72B 117.6(5) C78B N4B Tb2B 123.1(4) C72B N4B Tb2B 119.3(3) O2B C1B O1B 126.0(5) O2B C1B C2B 115.7(5) O1B C1B C2B 118.1(5) C4B C2B C3B 112.8(5) C4B C2B C1B 115.3(5) C3B C2B C1B 107.0(5) C5B C4B C9B 118.1(7) C5B C4B C2B 119.9(6) C9B C4B C2B 121.9(6) C4B C5B C6B 122.3(8) C7B C6B C5B 119.2(8) C8B C7B C6B 119.7(7) C7B C8B C9B 120.9(8) C4B C9B C8B 119.8(7) O4B C10B O3B 119.8(5) O4B C10B C11B 122.0(5) O3B C10B C11B 118.1(4) O4B C10B Tb1B 58.4(3) O3B C10B Tb1B 61.5(3) C11B C10B Tb1B 174.9(4) C10B C11B C12B 112.3(5) C10B C11B C13B 108.8(4) C12B C11B C13B 112.0(4) C14B C13B C18B 118.8(5) C14B C13B C11B 121.3(5) C18B C13B C11B 119.9(5) C15B C14B C13B 121.6(5) C14B C15B C16B 119.4(6) C17B C16B C15B 119.7(6) C18B C17B C16B 120.5(6) C17B C18B C13B 120.0(6) O5B C19B O6B 125.4(5) O5B C19B C20B 117.8(5) O6B C19B C20B 116.8(5) C21B C20B C22B 111.3(4) C21B C20B C19B 113.2(4) C22B C20B C19B 113.0(4) C27B C22B C23B 118.0(6) C27B C22B C20B 120.4(5) C23B C22B C20B 121.5(5) C22B C23B C24B 121.4(7) C25B C24B C23B 119.5(7) C24B C25B C26B 119.8(6) C25B C26B C27B 120.8(7) C22B C27B C26B 120.5(7) O8B C28B O7B 119.7(5) O8B C28B C29B 119.5(5) O7B C28B C29B 120.6(5) O8B C28B Tb2B 57.2(3) O7B C28B Tb2B 63.2(3) C29B C28B Tb2B 168.0(4) C28B C29B C30B 109.6(5) C28B C29B C31B 106.2(5) C30B C29B C31B 114.7(5) C36B C31B C32B 118.6(6) C36B C31B C29B 118.9(5) C32B C31B C29B 122.4(6) C33B C32B C31B 121.1(7) C34B C33B C32B 120.2(7) C33B C34B C35B 119.6(7) C36B C35B C34B 120.1(8) C31B C36B C35B 120.3(7) O9B C37B O10B 119.7(6) O9B C37B C38B 120.8(6) O10B C37B C38B 119.5(5) O9B C37B Tb1B 58.6(3) O10B C37B Tb1B 61.5(3) C38B C37B Tb1B 173.4(5) C40D C38B C37B 110.8(11) C40D C38B C39B 118.2(12) C37B C38B C39B 109.6(5) C37B C38B C40B 108.4(8) C39B C38B C40B 111.9(9) C41B C40B C45B 118.5(14) C41B C40B C38B 122.0(14) C45B C40B C38B 119.5(12) C40B C41B C42B 120.9(13) C43B C42B C41B 120.5(13) C42B C43B C44B 118.8(13) C45B C44B C43B 120.4(12) C40B C45B C44B 120.9(13) C38B C40D C41D 119(2) C38B C40D C45D 123(2) C41D C40D C45D 117.5(19) C40D C41D C42D 121.4(18) C43D C42D C41D 120(2) C44D C43D C42D 118.3(19) C43D C44D C45D 122.9(17) C44D C45D C40D 120(2) O12B C46B O11B 119.0(5) O12B C46B C47B 121.7(5) O11B C46B C47B 119.2(5) O12B C46B Tb2B 61.7(3) O11B C46B Tb2B 58.8(3) C47B C46B Tb2B 166.0(4) C46B C47B C49B 108.5(4) C46B C47B C48B 111.3(5) C49B C47B C48B 113.4(5) C54B C49B C50B 119.5(6) C54B C49B C47B 119.8(6) C50B C49B C47B 120.7(5) C49B C50B C51B 119.1(7) C52B C51B C50B 120.8(8) C53B C52B C51B 119.5(7) C54B C53B C52B 120.1(7) C53B C54B C49B 121.2(7) N1B C55B C56B 124.0(6) C57B C56B C55B 117.0(6) C56B C57B C58B 120.8(6) C57B C58B C59B 118.5(6) C57B C58B C61B 122.7(6) C59B C58B C61B 118.7(6) N1B C59B C58B 121.3(6) N1B C59B C60B 118.4(5) C58B C59B C60B 120.3(5) N2B C60B C63B 122.2(6) N2B C60B C59B 118.1(5) C63B C60B C59B 119.7(5) C62B C61B C58B 121.1(6) C61B C62B C63B 121.3(6) C64B C63B C60B 118.1(6) C64B C63B C62B 123.2(6) C60B C63B C62B 118.7(6) C65B C64B C63B 119.6(6) C64B C65B C66B 118.8(7) N2B C66B C65B 123.4(7) N3B C67B C68B 122.7(6) C69B C68B C67B 118.8(6) C68B C69B C70B 119.8(5) C69B C70B C71B 118.2(5) C69B C70B C73B 122.8(6) C71B C70B C73B 119.0(6) N3B C71B C70B 121.6(5) N3B C71B C72B 118.7(5) C70B C71B C72B 119.6(5) N4B C72B C75B 123.2(5) N4B C72B C71B 117.9(5) C75B C72B C71B 118.9(5) C74B C73B C70B 121.3(6) C73B C74B C75B 120.8(5) C76B C75B C72B 116.9(5) C76B C75B C74B 122.6(5) C72B C75B C74B 120.4(6) C77B C76B C75B 120.3(5) C76B C77B C78B 118.5(6) N4B C78B C77B 123.5(5) O2L C1L O1L 124.2(7) O2L C1L C2L 122.9(7) O1L C1L C2L 112.9(6) C3L C2L C1L 110.3(7) C3L C2L C4L 110.5(8) C1L C2L C4L 110.3(8) C5L C4L C9L 120.0 C5L C4L C2L 122.6(7) C9L C4L C2L 117.4(7) C6L C5L C4L 120.0 C5L C6L C7L 120.0 C8L C7L C6L 120.0 C7L C8L C9L 120.0 C8L C9L C4L 120.0 O4L C10L O3L 122.9(6) O4L C10L C11L 125.3(6) O3L C10L C11L 111.9(5) C13L C11L C10L 111.3(5) C13L C11L C12L 112.9(5) C10L C11L C12L 110.7(6) C14L C13L C18L 119.9(7) C14L C13L C11L 120.0(7) C18L C13L C11L 120.1(6) C13L C14L C15L 119.1(8) C16L C15L C14L 120.9(8) C17L C16L C15L 119.4(8) C16L C17L C18L 121.0(9) C13L C18L C17L 119.6(8) O6L C19L O5L 123.7(10) O6L C19L C20L 125.1(13) O5L C19L C20L 111.2(12) C21L C20L C22L 118.8(18) C21L C20L C19L 109.2(16) C22L C20L C19L 105.4(16) C23L C22L C27L 123(2) C23L C22L C20L 125(2) C27L C22L C20L 111.2(19) C22L C23L C24L 122(2) C25L C24L C23L 121.3(19) C24L C25L C26L 122(2) C25L C26L C27L 112(2) C22L C27L C26L 110.4(19) O6K C19K O5K 127.2(16) O6K C19K C20K 120.2(18) O5K C19K C20K 112.5(18) C22K C20K C21K 139(2) C22K C20K C19K 106.5(19) C21K C20K C19K 101.0(15) C23K C22K C20K 131(3) C23K C22K C27K 116(3) C20K C22K C27K 114(3) C22K C23K C24K 120(3) C25K C24K C23K 120(3) C26K C25K C24K 124(3) C25K C26K C27K 113(3) C26K C27K C22K 127(3) O8L C28L O7L 125.5(6) O8L C28L C29L 124.7(6) O7L C28L C29L 109.8(5) C31L C29L C30L 113.6(6) C31L C29L C28L 106.8(5) C30L C29L C28L 111.8(6) C36L C31L C32L 116.9(6) C36L C31L C29L 119.5(6) C32L C31L C29L 123.5(6) C33L C32L C31L 121.4(7) C34L C33L C32L 121.3(7) C33L C34L C35L 119.1(7) C34L C35L C36L 119.6(7) C31L C36L C35L 121.7(6) O10L C37L O9L 122.5(7) O10L C37L C38L 125.1(8) O9L C37L C38L 112.3(7) C40L C38L C37L 112.6(6) C40L C38L C39L 110.6(7) C37L C38L C39L 110.5(7) C41L C40L C45L 118.7(7) C41L C40L C38L 121.4(7) C45L C40L C38L 119.9(6) C40L C41L C42L 120.6(7) C43L C42L C41L 119.7(7) C44L C43L C42L 120.6(8) C43L C44L C45L 119.8(8) C40L C45L C44L 120.5(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Tb1A O1A 2.332(4) Tb1A O7A 2.343(4) Tb1A O5A 2.359(4) Tb1A O4A 2.433(4) Tb1A O10A 2.436(4) Tb1A O9A 2.465(4) Tb1A N1A 2.579(4) Tb1A N2A 2.606(4) Tb1A O3A 2.614(4) Tb1A C37A 2.795(6) Tb1A C10A 2.883(5) Tb1A Tb2A 3.9629(3) Tb2A O6A 2.311(4) Tb2A O3A 2.318(3) Tb2A O2A 2.336(4) Tb2A O8A 2.364(4) Tb2A O12A 2.441(4) Tb2A O11A 2.478(4) Tb2A N4A 2.550(4) Tb2A N3A 2.575(4) Tb2A C46A 2.818(5) Tb2A O7A 2.871(4) Tb2A C28A 2.976(6) O1A C1A 1.259(7) O2A C1A 1.253(6) O3A C10A 1.262(6) O4A C10A 1.260(6) O5A C19A 1.263(6) O6A C19A 1.252(6) O7A C28A 1.260(6) O8A C28A 1.261(7) O9A C37A 1.268(7) O10A C37A 1.247(8) O11A C46A 1.270(7) O12A C46A 1.252(7) N1A C55A 1.332(7) N1A C59A 1.360(6) N2A C66A 1.318(7) N2A C60A 1.336(7) N3A C67A 1.323(8) N3A C71A 1.352(7) N4A C78A 1.329(7) N4A C72A 1.355(7) C1A C2A 1.534(8) C2A C4A 1.514(9) C2A C3A 1.543(10) C5A C6A 1.376(19) C5A C4A 1.474(18) C6A C7A 1.380(18) C7A C8A 1.35(2) C8A C9A 1.44(2) C9A C4A 1.318(17) C4A C5C 1.3900 C4A C9C 1.3900 C5C C6C 1.3900 C6C C7C 1.3900 C7C C8C 1.3900 C8C C9C 1.3900 C10A C11A 1.526(7) C11A C13A 1.512(8) C11A C12A 1.528(8) C13A C14A 1.385(8) C13A C18A 1.400(8) C14A C15A 1.394(9) C15A C16A 1.387(10) C16A C17A 1.368(10) C17A C18A 1.374(9) C19A C20A 1.528(7) C21A C20A 1.513(9) C20A C22A 1.402(13) C20A C22C 1.747(12) C22A C27A 1.409(15) C22A C23A 1.414(15) C23A C24A 1.357(14) C24A C25A 1.363(15) C25A C26A 1.393(16) C26A C27A 1.398(14) C22C C23C 1.3900 C22C C27C 1.3900 C23C C24C 1.3900 C24C C25C 1.3900 C25C C26C 1.3900 C26C C27C 1.3900 C28A C29A 1.537(7) C29A C31A 1.523(8) C29A C30A 1.540(8) C31A C36A 1.393(8) C31A C32A 1.397(9) C32A C33A 1.392(11) C33A C34A 1.369(12) C34A C35A 1.383(12) C35A C36A 1.397(10) C37A C38A 1.535(8) C38A C39A 1.532(10) C38A C40A 1.535(8) C40A C45A 1.391(9) C40A C41A 1.396(9) C41A C42A 1.379(9) C42A C43A 1.379(11) C43A C44A 1.390(11) C44A C45A 1.397(9) C46A C47A 1.531(8) C47A C48A 1.514(10) C47A C49A 1.525(8) C49A C54A 1.378(9) C49A C50A 1.396(9) C50A C51A 1.386(9) C51A C52A 1.375(11) C52A C53A 1.379(11) C53A C54A 1.390(10) C55A C56A 1.400(7) C56A C57A 1.371(8) C57A C58A 1.399(7) C58A C59A 1.414(6) C58A C61A 1.429(7) C59A C60A 1.428(8) C60A C63A 1.433(7) C61A C62A 1.343(8) C62A C63A 1.434(8) C63A C64A 1.389(8) C64A C65A 1.369(9) C65A C66A 1.413(9) C67A C68A 1.406(9) C68A C69A 1.361(10) C69A C70A 1.395(10) C70A C71A 1.412(8) C70A C73A 1.426(9) C71A C72A 1.444(8) C72A C75A 1.411(7) C73A C74A 1.343(10) C74A C75A 1.434(9) C75A C76A 1.406(9) C76A C77A 1.370(9) C77A C78A 1.405(7) Tb1B O5B 2.325(4) Tb1B O1B 2.328(4) Tb1B O7B 2.348(4) Tb1B O9B 2.432(4) Tb1B O4B 2.469(4) Tb1B O10B 2.496(4) Tb1B O3B 2.534(4) Tb1B N2B 2.590(5) Tb1B N1B 2.607(4) Tb1B C37B 2.838(6) Tb1B C10B 2.882(5) Tb1B Tb2B 3.8811(4) Tb2B O3B 2.311(3) Tb2B O2B 2.337(4) Tb2B O6B 2.363(4) Tb2B O8B 2.415(4) Tb2B O11B 2.452(4) Tb2B O12B 2.517(4) Tb2B O7B 2.545(4) Tb2B N3B 2.560(4) Tb2B N4B 2.575(4) Tb2B C28B 2.851(6) Tb2B C46B 2.856(5) O1B C1B 1.257(6) O2B C1B 1.255(6) O3B C10B 1.281(6) O4B C10B 1.249(6) O5B C19B 1.252(6) O6B C19B 1.264(6) O7B C28B 1.276(7) O8B C28B 1.253(7) O10B C37B 1.271(7) O9B C37B 1.255(7) O11B C46B 1.273(7) O12B C46B 1.257(7) N1B C55B 1.310(8) N1B C59B 1.387(7) N2B C66B 1.326(8) N2B C60B 1.360(7) N3B C67B 1.330(7) N3B C71B 1.354(7) N4B C78B 1.329(7) N4B C72B 1.356(7) C1B C2B 1.536(7) C2B C4B 1.519(8) C2B C3B 1.528(9) C4B C5B 1.379(9) C4B C9B 1.389(10) C5B C6B 1.384(12) C6B C7B 1.377(14) C7B C8B 1.372(13) C8B C9B 1.399(9) C10B C11B 1.512(7) C11B C12B 1.528(7) C11B C13B 1.537(7) C13B C14B 1.384(8) C13B C18B 1.399(7) C14B C15B 1.380(8) C15B C16B 1.390(9) C16B C17B 1.390(10) C17B C18B 1.383(8) C19B C20B 1.538(7) C20B C21B 1.523(8) C20B C22B 1.523(7) C22B C27B 1.389(8) C22B C23B 1.391(8) C23B C24B 1.412(9) C24B C25B 1.373(11) C25B C26B 1.380(12) C26B C27B 1.399(9) C28B C29B 1.513(8) C29B C30B 1.522(9) C29B C31B 1.533(9) C31B C36B 1.377(9) C31B C32B 1.391(8) C32B C33B 1.379(11) C33B C34B 1.364(12) C34B C35B 1.394(12) C35B C36B 1.389(10) C37B C38B 1.521(9) C38B C40D 1.35(2) C38B C39B 1.539(9) C38B C40B 1.649(19) C40B C41B 1.37(2) C40B C45B 1.38(2) C41B C42B 1.40(2) C42B C43B 1.365(17) C43B C44B 1.391(19) C44B C45B 1.389(19) C40D C41D 1.37(3) C40D C45D 1.41(3) C41D C42D 1.41(3) C42D C43D 1.37(2) C43D C44D 1.35(3) C44D C45D 1.40(3) C46B C47B 1.520(7) C47B C49B 1.521(8) C47B C48B 1.532(9) C49B C54B 1.385(9) C49B C50B 1.394(9) C50B C51B 1.397(9) C51B C52B 1.387(12) C52B C53B 1.384(13) C53B C54B 1.373(11) C55B C56B 1.424(9) C56B C57B 1.379(10) C57B C58B 1.391(10) C58B C59B 1.401(8) C58B C61B 1.444(9) C59B C60B 1.421(8) C60B C63B 1.417(8) C61B C62B 1.338(10) C62B C63B 1.434(9) C63B C64B 1.389(10) C64B C65B 1.370(11) C65B C66B 1.404(9) C67B C68B 1.415(8) C68B C69B 1.364(9) C69B C70B 1.398(9) C70B C71B 1.423(8) C70B C73B 1.440(9) C71B C72B 1.439(8) C72B C75B 1.417(7) C73B C74B 1.350(10) C74B C75B 1.425(8) C75B C76B 1.401(9) C76B C77B 1.368(9) C77B C78B 1.406(8) O1L C1L 1.321(9) O2L C1L 1.212(9) C1L C2L 1.531(11) C2L C3L 1.530(11) C2L C4L 1.537(13) C4L C5L 1.3900 C4L C9L 1.3900 C5L C6L 1.3900 C6L C7L 1.3900 C7L C8L 1.3900 C8L C9L 1.3900 O3L C10L 1.300(8) O4L C10L 1.172(8) C10L C11L 1.521(8) C11L C13L 1.512(9) C11L C12L 1.532(9) C13L C14L 1.382(10) C13L C18L 1.383(10) C14L C15L 1.404(12) C15L C16L 1.377(14) C16L C17L 1.356(13) C17L C18L 1.402(10) O5L C19L 1.337(13) O6L C19L 1.190(14) C19L C20L 1.548(12) C20L C21L 1.50(3) C20L C22L 1.54(3) C22L C23L 1.34(3) C22L C27L 1.37(3) C23L C24L 1.39(3) C24L C25L 1.36(3) C25L C26L 1.38(3) C26L C27L 1.70(3) O5K C19K 1.35(2) O6K C19K 1.23(3) C19K C20K 1.58(2) C20K C22K 1.37(4) C20K C21K 1.48(3) C22K C23K 1.36(2) C22K C27K 1.41(2) C23K C24K 1.39(2) C24K C25K 1.38(2) C25K C26K 1.36(2) C26K C27K 1.37(2) O7L C28L 1.323(8) O8L C28L 1.202(8) C28L C29L 1.536(9) C29L C31L 1.510(9) C29L C30L 1.519(10) C31L C36L 1.393(9) C31L C32L 1.395(9) C32L C33L 1.373(11) C33L C34L 1.370(11) C34L C35L 1.387(10) C35L C36L 1.396(10) O9L C37L 1.315(10) O10L C37L 1.198(10) C37L C38L 1.528(10) C38L C40L 1.519(10) C38L C39L 1.549(13) C40L C41L 1.375(9) C40L C45L 1.387(10) C41L C42L 1.396(10) C42L C43L 1.368(12) C43L C44L 1.364(12) C44L C45L 1.395(12)