data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 loop_ _publ_author_name 'Claude Piguet' 'Christian Aliprandini' 'Gerald Bernardinelli' 'Jean-Marc Bettens' 'Philippe Bettens' ; S.Floquet ; 'T.Le Borgne' _publ_contact_author_name 'Prof Claude Piguet' _publ_contact_author_address ; Dept of Inorganic Chemistry University of Geneva 30 quai E. Ansermet Geneva 4 CH 1211 SWITZERLAND ; _publ_contact_author_email CLAUDE.PIGUET@CHIAM.UNIGE.CH _publ_section_title ; Monometallic lanthanide complexes with tridentate 2,6-dicarboxamido-pyridine ligands. Influence of peripheral substitutions on steric congestion and antenna effect ; data_Amides-L8 _database_code_CSD 213297 _chemical_name_common N,N'-dibenzylpyridine-2,6,dicarboxamide _audit_creation_date 2001-11-29 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record 2003-06-19 _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.0.1 _chemical_name_systematic ; N,N'-dibenzylpyridine-2,6,dicarboxamide ; _chemical_formula_moiety 'C21 H19 N3 O2' _chemical_formula_sum 'C21 H19 N3 O2' _chemical_formula_weight 345.4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,1/2+y,1/2-z -x,-y,-z +x,1/2-y,1/2+z _cell_length_a 15.9562(12) _cell_length_b 11.0886(8) _cell_length_c 9.9212(7) _cell_angle_alpha 90.00000 _cell_angle_beta 97.695(9) _cell_angle_gamma 90.00000 _cell_volume 1739.6(2) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.319 _exptl_crystal_density_meas not_measured _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8000 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 25.9 _cell_measurement_temperature 200 _exptl_absorpt_coefficient_mu .087 _exptl_crystal_description prism _exptl_crystal_size_max .29 _exptl_crystal_size_mid .21 _exptl_crystal_size_min .13 _exptl_crystal_colour colorless _diffrn_measurement_device_type 'Stoe Ipds' _diffrn_measurement_method \f _diffrn_detector_area_resol_mean 6 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'XRED; Stoe & Cie, 1999' _exptl_absorpt_correction_T_min .9795 _exptl_absorpt_correction_T_max .9893 _diffrn_reflns_number 18736 _reflns_number_total 3365 _reflns_number_gt 1564 _diffrn_reflns_av_R_equivalents .077 _diffrn_reflns_theta_max 26.07 _diffrn_reflns_theta_full 26.07 _diffrn_measured_fraction_theta_max 1.0 _diffrn_measured_fraction_theta_full 1.0 _reflns_threshold_expression 'refl observed if Fo > 3.99 \s(Fo)' _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .031 _refine_ls_wR_factor_ref .031 _refine_ls_goodness_of_fit_ref 1.13 _refine_ls_number_reflns 1715 _refine_ls_number_parameters 311 _refine_ls_weighting_scheme calc _refine_ls_weighting_details \w=1/[\s^2^(Fo)+0.0002(Fo^2^)] _refine_ls_hydrogen_treatment refxyz _refine_ls_shift/su_max .00017 _refine_diff_density_max .234 _refine_diff_density_min -.192 _refine_ls_extinction_method none _computing_data_collection 'EXPOSE (Stoe & Cie, 1999)' _computing_cell_refinement 'CELL (Stoe & Cie, 1999)' _computing_data_reduction 'XRED (Stoe & Cie, 1999)' _computing_structure_solution SIR97 _computing_structure_refinement xtal_CRYLSQ _computing_molecular_graphics xtal_gx3 _computing_publication_material xtal_CIFIO loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .002 .002 H Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 0 0 N Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .004 .003 O Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .008 .006 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type O1 .41946(10) .26105(14) -.03165(17) .0528(10) 1.00000 Uani O2 .34188(9) .83032(13) .23790(16) .0438(9) 1.00000 Uani N1 .37758(10) .56423(15) .05584(19) .0347(10) 1.00000 Uani N2 .35329(12) .41278(19) -.1571(2) .0415(11) 1.00000 Uani N3 .31100(12) .78502(17) .0136(3) .0413(11) 1.00000 Uani C1 .41311(12) .45402(18) .0729(3) .0342(12) 1.00000 Uani C2 .46013(14) .4183(3) .1936(3) .0407(13) 1.00000 Uani C3 .47232(14) .4983(3) .3015(3) .0438(14) 1.00000 Uani C4 .43565(14) .6115(3) .2851(3) .0404(14) 1.00000 Uani C5 .38849(12) .64017(18) .1620(3) .0337(12) 1.00000 Uani C6 .39617(13) .36756(19) -.0441(3) .0375(13) 1.00000 Uani C7 .32228(15) .3414(3) -.2750(3) .0448(14) 1.00000 Uani C8 .22796(14) .35473(18) -.3180(3) .0410(13) 1.00000 Uani C9 .17569(16) .4123(3) -.2366(3) .0483(15) 1.00000 Uani C10 .08962(17) .4218(3) -.2806(4) .0625(18) 1.00000 Uani C11 .05489(19) .3759(3) -.4045(4) .0651(19) 1.00000 Uani C12 .10683(17) .3192(3) -.4857(4) .0636(18) 1.00000 Uani C13 .19227(16) .3089(3) -.4425(3) .0509(15) 1.00000 Uani C14 .34518(12) .76061(19) .1402(3) .0351(12) 1.00000 Uani C15 .26537(17) .8969(3) -.0229(3) .0476(15) 1.00000 Uani C16 .20745(14) .8870(2) -.1561(3) .0416(13) 1.00000 Uani C17 .16510(14) .7815(3) -.1969(3) .0486(15) 1.00000 Uani C18 .11044(16) .7759(3) -.3177(3) .0587(17) 1.00000 Uani C19 .09686(17) .8761(3) -.3995(4) .0607(18) 1.00000 Uani C20 .13876(18) .9817(3) -.3608(4) .0627(18) 1.00000 Uani C21 .19408(17) .9869(3) -.2410(3) .0529(16) 1.00000 Uani H2 .4833(13) .337(3) .199(3) .053(7) 1.00000 Uiso H3 .5092(14) .475(3) .389(3) .058(7) 1.00000 Uiso H4 .4410(13) .669(3) .355(3) .053(7) 1.00000 Uiso H02 .3427(15) .490(3) -.163(3) .066(9) 1.00000 Uiso H71 .3539(14) .358(2) -.355(3) .051(7) 1.00000 Uiso H72 .3373(13) .256(3) -.248(3) .060(7) 1.00000 Uiso H9 .1984(14) .440(3) -.146(3) .054(7) 1.00000 Uiso H10 .0578(16) .460(3) -.217(3) .073(9) 1.00000 Uiso H11 -.0052(18) .379(3) -.436(3) .074(9) 1.00000 Uiso H12 .0823(16) .287(3) -.576(3) .080(9) 1.00000 Uiso H13 .2301(15) .268(3) -.502(3) .066(8) 1.00000 Uiso H03 .3191(15) .739(3) -.056(3) .061(8) 1.00000 Uiso H151 .2305(14) .913(2) .056(3) .055(7) 1.00000 Uiso H152 .3063(15) .966(3) -.030(3) .068(8) 1.00000 Uiso H17 .1744(14) .713(3) -.138(3) .060(8) 1.00000 Uiso H18 .0792(18) .698(3) -.347(4) .101(11) 1.00000 Uiso H19 .0581(17) .874(3) -.488(3) .074(9) 1.00000 Uiso H20 .1314(17) 1.054(3) -.416(4) .084(10) 1.00000 Uiso H21 .2258(15) 1.057(3) -.210(3) .062(8) 1.00000 Uiso loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 .0761(11) .0339(10) .0476(11) .0100(8) .0047(8) .0007(8) O2 .0562(10) .0357(9) .0393(11) -.0020(7) .0056(8) -.0063(8) N1 .0398(10) .0302(10) .0345(12) -.0021(8) .0064(9) .0013(9) N2 .0546(11) .0300(11) .0376(13) .0020(10) -.0021(10) -.0041(11) N3 .0574(12) .0318(11) .0339(13) .0076(9) .0038(10) -.0012(10) C1 .0349(11) .0329(12) .0349(15) -.0026(10) .0045(10) .0002(10) C2 .0447(13) .0377(14) .0395(16) .0025(11) .0047(12) .0004(12) C3 .0455(13) .0459(15) .0378(16) .0040(11) -.0028(12) .0034(13) C4 .0459(13) .0395(14) .0355(16) -.0049(11) .0047(12) -.0039(13) C5 .0367(12) .0333(12) .0317(15) -.0059(10) .0063(11) -.0013(11) C6 .0421(12) .0333(14) .0376(15) -.0000(10) .0070(11) .0014(11) C7 .0538(15) .0387(14) .0405(17) .0015(12) .0011(13) -.0068(13) C8 .0509(13) .0302(12) .0418(16) -.0048(10) .0054(12) .0030(12) C9 .0544(16) .0465(14) .0440(18) -.0011(12) .0064(13) .0006(14) C10 .0562(18) .0625(18) .071(3) -.0013(14) .0178(17) .0038(17) C11 .0522(17) .0639(19) .076(3) -.0085(14) -.0036(17) .0077(17) C12 .0658(19) .0578(17) .062(3) -.0119(14) -.0090(16) -.0041(16) C13 .0567(16) .0462(15) .0480(17) -.0065(12) .0002(14) -.0050(13) C14 .0399(12) .0332(12) .0323(15) -.0043(10) .0055(11) -.0026(12) C15 .0618(16) .0324(14) .0478(17) .0097(12) .0048(14) .0020(12) C16 .0485(13) .0390(14) .0381(15) .0093(11) .0088(11) .0002(12) C17 .0487(14) .0444(15) .0522(18) .0023(12) .0051(13) .0048(14) C18 .0516(15) .0600(18) .062(2) .0034(13) -.0002(14) .0002(16) C19 .0562(16) .074(3) .0502(19) .0114(15) .0025(14) -.0007(17) C20 .0725(18) .0616(19) .054(2) .0161(16) .0089(16) .0162(17) C21 .0651(17) .0445(16) .0489(19) .0052(13) .0066(15) .0036(14) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance O1 C6 . . 1.239(3) O2 C14 . . 1.247(3) N1 C1 . . 1.348(3) N1 C5 . . 1.341(3) N2 C6 . . 1.331(3) N2 C7 . . 1.443(4) N2 H02 . . .87(3) N3 C14 . . 1.328(3) N3 C15 . . 1.459(3) N3 H03 . . .88(3) C1 C2 . . 1.383(3) C1 C6 . . 1.502(4) C2 C3 . . 1.384(4) C2 H2 . . .97(3) C3 C4 . . 1.385(4) C3 H3 . . 1.01(3) C4 C5 . . 1.384(3) C4 H4 . . .94(3) C5 C14 . . 1.506(3) C7 C8 . . 1.516(4) C7 H71 . . 1.01(3) C7 H72 . . 1.01(3) C8 C9 . . 1.392(4) C8 C13 . . 1.386(4) C9 C10 . . 1.388(4) C9 H9 . . .97(3) C10 C11 . . 1.376(5) C10 H10 . . .96(3) C11 C12 . . 1.383(5) C11 H11 . . .97(3) C12 C13 . . 1.378(4) C12 H12 . . 1.00(3) C13 H13 . . 1.01(3) C15 C16 . . 1.512(4) C15 H151 . . 1.04(3) C15 H152 . . 1.01(3) C16 C17 . . 1.385(4) C16 C21 . . 1.391(4) C17 C18 . . 1.386(4) C17 H17 . . .96(3) C18 C19 . . 1.376(5) C18 H18 . . 1.03(4) C19 C20 . . 1.377(5) C19 H19 . . 1.01(3) C20 C21 . . 1.383(4) C20 H20 . . .97(3) C21 H21 . . .95(3) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle C1 N1 C5 . . . 117.52(17) C6 N2 C7 . . . 123.9(2) C6 N2 H02 . . . 120.1(17) C7 N2 H02 . . . 116.0(17) C14 N3 C15 . . . 122.4(2) C14 N3 H03 . . . 122.6(16) C15 N3 H03 . . . 114.6(16) N1 C1 C2 . . . 122.6(2) N1 C1 C6 . . . 116.88(18) C2 C1 C6 . . . 120.46(19) C1 C2 C3 . . . 119.3(3) C1 C2 H2 . . . 118.1(13) C3 C2 H2 . . . 122.5(13) C2 C3 C4 . . . 118.5(3) C2 C3 H3 . . . 120.2(14) C4 C3 H3 . . . 121.3(14) C3 C4 C5 . . . 118.9(3) C3 C4 H4 . . . 122.3(14) C5 C4 H4 . . . 118.8(14) N1 C5 C4 . . . 123.16(19) N1 C5 C14 . . . 115.79(17) C4 C5 C14 . . . 121.0(2) O1 C6 N2 . . . 123.8(3) O1 C6 C1 . . . 120.69(19) N2 C6 C1 . . . 115.45(19) N2 C7 C8 . . . 113.2(3) N2 C7 H71 . . . 112.6(13) N2 C7 H72 . . . 104.9(13) C8 C7 H71 . . . 110.1(12) C8 C7 H72 . . . 111.1(12) H71 C7 H72 . . . 104.5(18) C7 C8 C9 . . . 122.1(3) C7 C8 C13 . . . 119.3(3) C9 C8 C13 . . . 118.6(3) C8 C9 C10 . . . 119.8(3) C8 C9 H9 . . . 120.1(14) C10 C9 H9 . . . 119.9(14) C9 C10 C11 . . . 121.1(3) C9 C10 H10 . . . 114.4(16) C11 C10 H10 . . . 124.5(15) C10 C11 C12 . . . 119.2(3) C10 C11 H11 . . . 122.4(17) C12 C11 H11 . . . 118.3(17) C11 C12 C13 . . . 120.1(3) C11 C12 H12 . . . 119.7(15) C13 C12 H12 . . . 120.2(16) C8 C13 C12 . . . 121.2(3) C8 C13 H13 . . . 118.7(13) C12 C13 H13 . . . 120.0(13) O2 C14 N3 . . . 123.66(19) O2 C14 C5 . . . 120.30(19) N3 C14 C5 . . . 116.03(19) N3 C15 C16 . . . 112.41(19) N3 C15 H151 . . . 104.8(13) N3 C15 H152 . . . 110.7(14) C16 C15 H151 . . . 110.3(12) C16 C15 H152 . . . 108.7(14) H151 C15 H152 . . . 109.9(19) C15 C16 C17 . . . 122.3(3) C15 C16 C21 . . . 119.9(2) C17 C16 C21 . . . 117.8(3) C16 C17 C18 . . . 121.1(3) C16 C17 H17 . . . 117.4(14) C18 C17 H17 . . . 121.5(14) C17 C18 C19 . . . 120.3(3) C17 C18 H18 . . . 120.7(17) C19 C18 H18 . . . 118.9(17) C18 C19 C20 . . . 119.4(3) C18 C19 H19 . . . 121.6(15) C20 C19 H19 . . . 119.1(15) C19 C20 C21 . . . 120.3(3) C19 C20 H20 . . . 121.7(17) C21 C20 H20 . . . 117.9(17) C16 C21 C20 . . . 121.0(3) C16 C21 H21 . . . 115.0(15) C20 C21 H21 . . . 123.9(15) loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion C5 N1 C1 C2 . . . . -.6(3) C5 N1 C1 C6 . . . . 176.59(19) C1 N1 C5 C4 . . . . 1.6(4) C1 N1 C5 C14 . . . . -177.89(18) C7 N2 C6 O1 . . . . 5.5(4) C7 N2 C6 C1 . . . . -172.5(2) H02 N2 C6 O1 . . . . -174.0(19) H02 N2 C6 C1 . . . . 7.9(19) C6 N2 C7 C8 . . . . 124.6(3) C6 N2 C7 H71 . . . . -109.7(14) C6 N2 C7 H72 . . . . 3.3(14) H02 N2 C7 C8 . . . . -55.8(19) H02 N2 C7 H71 . . . . 70(3) H02 N2 C7 H72 . . . . -177(3) C15 N3 C14 O2 . . . . -.4(4) C15 N3 C14 C5 . . . . 178.7(2) H03 N3 C14 O2 . . . . 172.3(19) H03 N3 C14 C5 . . . . -8.6(19) C14 N3 C15 C16 . . . . -159.9(3) C14 N3 C15 H151 . . . . -40.0(13) C14 N3 C15 H152 . . . . 78.4(16) H03 N3 C15 C16 . . . . 26.9(18) H03 N3 C15 H151 . . . . 147(3) H03 N3 C15 H152 . . . . -95(3) N1 C1 C2 C3 . . . . -.6(4) N1 C1 C2 H2 . . . . 179.2(15) C6 C1 C2 C3 . . . . -177.7(3) C6 C1 C2 H2 . . . . 2.1(15) N1 C1 C6 O1 . . . . -172.8(2) N1 C1 C6 N2 . . . . 5.3(3) C2 C1 C6 O1 . . . . 4.5(4) C2 C1 C6 N2 . . . . -177.4(3) C1 C2 C3 C4 . . . . .9(4) C1 C2 C3 H3 . . . . -176.7(16) H2 C2 C3 C4 . . . . -178.9(16) H2 C2 C3 H3 . . . . 3(3) C2 C3 C4 C5 . . . . -.1(4) C2 C3 C4 H4 . . . . 179.0(17) H3 C3 C4 C5 . . . . 177.5(16) H3 C3 C4 H4 . . . . -3(3) C3 C4 C5 N1 . . . . -1.3(4) C3 C4 C5 C14 . . . . 178.2(3) H4 C4 C5 N1 . . . . 179.6(16) H4 C4 C5 C14 . . . . -.9(16) N1 C5 C14 O2 . . . . 170.10(19) N1 C5 C14 N3 . . . . -9.0(3) C4 C5 C14 O2 . . . . -9.4(4) C4 C5 C14 N3 . . . . 171.5(2) N2 C7 C8 C9 . . . . -11.1(4) N2 C7 C8 C13 . . . . 168.6(3) H71 C7 C8 C9 . . . . -138.0(14) H71 C7 C8 C13 . . . . 41.7(14) H72 C7 C8 C9 . . . . 106.7(15) H72 C7 C8 C13 . . . . -73.6(15) C7 C8 C9 C10 . . . . -179.8(3) C7 C8 C9 H9 . . . . -4.8(17) C13 C8 C9 C10 . . . . .5(4) C13 C8 C9 H9 . . . . 175.5(17) C7 C8 C13 C12 . . . . -179.9(3) C7 C8 C13 H13 . . . . -.7(17) C9 C8 C13 C12 . . . . -.2(4) C9 C8 C13 H13 . . . . 179.0(16) C8 C9 C10 C11 . . . . -.5(5) C8 C9 C10 H10 . . . . 177.9(18) H9 C9 C10 C11 . . . . -175.6(17) H9 C9 C10 H10 . . . . 3(3) C9 C10 C11 C12 . . . . .3(5) C9 C10 C11 H11 . . . . 177.5(19) H10 C10 C11 C12 . . . . -178(2) H10 C10 C11 H11 . . . . 0(3) C10 C11 C12 C13 . . . . .1(5) C10 C11 C12 H12 . . . . -179.1(19) H11 C11 C12 C13 . . . . -177.3(18) H11 C11 C12 H12 . . . . 4(3) C11 C12 C13 C8 . . . . -.1(5) C11 C12 C13 H13 . . . . -179.3(17) H12 C12 C13 C8 . . . . 179.0(19) H12 C12 C13 H13 . . . . 0(3) N3 C15 C16 C17 . . . . 34.8(4) N3 C15 C16 C21 . . . . -146.5(3) H151 C15 C16 C17 . . . . -81.8(14) H151 C15 C16 C21 . . . . 96.9(14) H152 C15 C16 C17 . . . . 157.6(16) H152 C15 C16 C21 . . . . -23.6(16) C15 C16 C17 C18 . . . . 178.1(3) C15 C16 C17 H17 . . . . -.9(17) C21 C16 C17 C18 . . . . -.7(4) C21 C16 C17 H17 . . . . -179.7(17) C15 C16 C21 C20 . . . . -177.3(3) C15 C16 C21 H21 . . . . 3.0(18) C17 C16 C21 C20 . . . . 1.5(4) C17 C16 C21 H21 . . . . -178.2(17) C16 C17 C18 C19 . . . . -.3(5) C16 C17 C18 H18 . . . . -180(2) H17 C17 C18 C19 . . . . 178.6(17) H17 C17 C18 H18 . . . . -1(3) C17 C18 C19 C20 . . . . .6(5) C17 C18 C19 H19 . . . . 179(2) H18 C18 C19 C20 . . . . -180(2) H18 C18 C19 H19 . . . . -1(3) C18 C19 C20 C21 . . . . .1(5) C18 C19 C20 H20 . . . . 179(3) H19 C19 C20 C21 . . . . -178.3(19) H19 C19 C20 H20 . . . . 0(3) C19 C20 C21 C16 . . . . -1.2(5) C19 C20 C21 H21 . . . . 178.5(19) H20 C20 C21 C16 . . . . 180(2) H20 C20 C21 H21 . . . . 0(3) #===END====================================================== data_Amides-9 _database_code_CSD 213298 _audit_creation_date 2001-10-29 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record 2003-06-19 _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.0.1 _chemical_formula_moiety ; Eu (C19 H31 N3 O2)2 (H2 O)2 (C F3 S O3)3 (C4 H8 O)1.5 ; _chemical_formula_sum 'C47 H78 Eu F9 N6 O16.5 S3 ' _chemical_formula_weight 1410.5 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 14.6845(6) _cell_length_b 25.3495(13) _cell_length_c 18.3302(8) _cell_angle_alpha 90.00000 _cell_angle_beta 101.303(5) _cell_angle_gamma 90.00000 _cell_volume 6691.0(6) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.400 _exptl_crystal_density_meas not_measured _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 7998 _cell_measurement_theta_min 3.4 _cell_measurement_theta_max 25.9 _cell_measurement_temperature 200 _exptl_absorpt_coefficient_mu 1.118 _exptl_crystal_description needle _exptl_crystal_size_max .38 _exptl_crystal_size_mid .095 _exptl_crystal_size_min .076 _exptl_crystal_colour colorless _diffrn_measurement_device_type 'Stoe Ipds' _diffrn_measurement_method \f _diffrn_detector_area_resol_mean 6 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'XRED; Stoe & Cie, 1999' _exptl_absorpt_correction_T_min .8724 _exptl_absorpt_correction_T_max .9210 _diffrn_reflns_number 65007 _reflns_number_total 12398 _reflns_number_gt 8091 _diffrn_reflns_theta_max 26.0 _diffrn_measured_fraction_theta_max 1.0 _reflns_threshold_expression 'refl observed if Fo > 3.99 \s(Fo)' _diffrn_reflns_av_R_equivalents .049 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .033 _refine_ls_wR_factor_ref .035 _refine_ls_goodness_of_fit_ref 1.219 _refine_ls_number_reflns 8575 _refine_ls_number_parameters 778 _refine_ls_weighting_scheme calc _refine_ls_weighting_details \w=1/[\s^2^(Fo)+0.0002(Fo^2^)] _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .002 _refine_diff_density_max .894 _refine_diff_density_min -.659 _refine_ls_extinction_method none _refine_special_details ; Hydrogen treatment: - Hydrogen atoms of the water molecules have been observed and refined with restraints on bond lengths and bond angles. - Other hydrogen atoms have been calculated. Disorders: - All atoms of the THF g have ben refined with population parameters of 0.5. ; _computing_data_collection 'EXPOSE (Stoe & Cie, 1999)' _computing_cell_refinement 'CELL (Stoe & Cie, 1999)' _computing_data_reduction 'XRED (Stoe & Cie, 1999)' _computing_structure_solution SIR97 _computing_structure_refinement xtal_CRYLSQ _computing_molecular_graphics xtal_gx3 _computing_publication_material xtal_CIFIO loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .002 .002 H Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 0 0 N Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .004 .003 O Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .008 .006 S Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .11 .124 F Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .014 .01 Eu Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 -.542 3.669 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type Eu1 .85751(2) .256570(10) .478070(10) .02414(9) 1.00000 Uani O1a .8553(3) .31861(9) .57560(16) .0320(15) 1.00000 Uani O2a .9066(3) .27398(9) .36284(16) .0311(15) 1.00000 Uani N1a .9202(3) .35070(11) .46217(18) .0257(16) 1.00000 Uani N2a .8863(3) .39372(11) .64141(19) .0287(17) 1.00000 Uani N3a 1.0152(3) .31328(12) .3086(2) .0324(18) 1.00000 Uani C1a .8980(3) .38895(13) .5065(3) .0255(19) 1.00000 Uani C2a .8815(3) .44087(14) .4809(3) .030(3) 1.00000 Uani C3a .8909(4) .45262(14) .4095(3) .030(3) 1.00000 Uani C4a .9182(4) .41367(14) .3648(3) .029(3) 1.00000 Uani C5a .9335(3) .36293(13) .3945(3) .0258(19) 1.00000 Uani C6a .8801(3) .36608(13) .5786(3) .026(2) 1.00000 Uani C7a .8523(4) .37037(15) .7059(3) .035(3) 1.00000 Uani C8a .7505(4) .35548(18) .6864(3) .046(3) 1.00000 Uani C9a .9133(5) .32463(18) .7420(3) .051(3) 1.00000 Uani C10a .9323(4) .44631(15) .6541(3) .035(3) 1.00000 Uani C11a .8612(4) .48896(16) .6606(3) .047(3) 1.00000 Uani C12a 1.0114(4) .4456(3) .7214(3) .052(3) 1.00000 Uani C13a .9537(3) .31402(14) .3522(3) .027(2) 1.00000 Uani C14a 1.0282(4) .26421(16) .2656(3) .044(3) 1.00000 Uani C15a 1.0669(5) .2190(2) .3172(4) .065(4) 1.00000 Uani C16a .9417(4) .2499(2) .2100(3) .058(3) 1.00000 Uani C17a 1.0805(4) .35772(16) .3040(3) .036(3) 1.00000 Uani C18a 1.0597(5) .38259(18) .2270(3) .050(3) 1.00000 Uani C19a 1.1817(4) .3404(3) .3255(4) .054(3) 1.00000 Uani O1b .8832(3) .16962(9) .43159(16) .0297(14) 1.00000 Uani O2b .7331(2) .31753(10) .42127(16) .0308(15) 1.00000 Uani N1b .7334(3) .21942(11) .36933(19) .0264(16) 1.00000 Uani N2b .8351(3) .09261(11) .3729(2) .0306(17) 1.00000 Uani N3b .5751(3) .32126(12) .3847(3) .0349(19) 1.00000 Uani C1b .7567(3) .17798(13) .3312(3) .028(2) 1.00000 Uani C2b .7225(4) .17188(14) .2551(3) .034(3) 1.00000 Uani C3b .6581(4) .20796(16) .2198(3) .036(3) 1.00000 Uani C4b .6276(3) .24832(15) .2601(3) .033(2) 1.00000 Uani C5b .6677(3) .25315(13) .3346(3) .0273(18) 1.00000 Uani C6b .8293(3) .14482(13) .3812(3) .027(2) 1.00000 Uani C7b .9137(4) .06301(15) .4203(3) .038(3) 1.00000 Uani C8b .9041(4) .06230(16) .5020(3) .043(3) 1.00000 Uani C9b 1.0067(4) .08280(17) .4085(3) .044(3) 1.00000 Uani C10b .7634(4) .06038(15) .3237(3) .039(3) 1.00000 Uani C11b .7182(4) .02133(16) .3682(4) .048(3) 1.00000 Uani C12b .8041(5) .03418(18) .2621(3) .051(3) 1.00000 Uani C13b .6580(4) .29986(14) .3841(3) .029(3) 1.00000 Uani C14b .5696(4) .37290(18) .4231(4) .049(3) 1.00000 Uani C15b .6024(5) .3689(3) .5073(4) .068(4) 1.00000 Uani C16b .6186(5) .41597(18) .3876(5) .067(4) 1.00000 Uani C17b .4859(4) .29382(16) .3552(3) .040(3) 1.00000 Uani C18b .4345(4) .2820(2) .4173(4) .055(4) 1.00000 Uani C19b .4272(4) .32486(19) .2922(4) .049(3) 1.00000 Uani S1c .67008(9) .20331(4) .57357(7) .0382(6) 1.00000 Uani O1c .7160(3) .23452(11) .52447(17) .0366(15) 1.00000 Uani O2c .5889(3) .22663(14) .5911(3) .057(3) 1.00000 Uani O3c .7339(3) .17983(15) .6343(3) .058(3) 1.00000 Uani C1c .6258(5) .14750(19) .5134(4) .056(4) 1.00000 Uani F1c .6952(4) .12287(13) .4913(3) .093(3) 1.00000 Uani F2c .5824(4) .11344(13) .5487(3) .089(3) 1.00000 Uani F3c .5684(4) .16391(16) .4527(3) .087(3) 1.00000 Uani O1w .9005(3) .20328(12) .59030(19) .0388(18) 1.00000 Uani O2w 1.0267(3) .25309(12) .51397(19) .0403(16) 1.00000 Uani S1d 1.62716(9) .37142(4) .11437(8) .0457(7) 1.00000 Uani O1d 1.6390(4) .33524(16) .0560(3) .083(3) 1.00000 Uani O2d 1.5585(3) .35389(14) .1542(3) .061(3) 1.00000 Uani O3d 1.6238(3) .42506(12) .0927(3) .066(3) 1.00000 Uani C1d 1.7357(5) .3676(3) .1824(5) .072(4) 1.00000 Uani F1d 1.7548(3) .32090(19) .2073(4) .149(4) 1.00000 Uani F2d 1.7308(5) .4006(3) .2399(3) .136(5) 1.00000 Uani F3d 1.8071(3) .38477(15) .1546(3) .096(3) 1.00000 Uani S1e 1.15973(8) .39276(4) .53739(7) .0370(6) 1.00000 Uani O1e 1.1428(4) .40532(16) .6098(3) .067(3) 1.00000 Uani O2e 1.1482(3) .33845(12) .5165(3) .067(3) 1.00000 Uani O3e 1.1214(3) .42912(13) .4805(3) .057(3) 1.00000 Uani C1e 1.2839(5) .4026(3) .5477(4) .055(4) 1.00000 Uani F1e 1.3324(3) .37261(18) .6011(3) .098(3) 1.00000 Uani F2e 1.3139(3) .39280(16) .4855(3) .087(3) 1.00000 Uani F3e 1.3067(3) .45240(14) .5665(3) .088(3) 1.00000 Uani O1f 1.3330(6) .4502(2) .3039(5) .123(5) 1.00000 Uani C1f 1.3230(7) .4509(3) .2248(7) .106(7) 1.00000 Uani C2f 1.4114(9) .4756(4) .2119(7) .128(8) 1.00000 Uani C3f 1.4298(8) .5153(4) .2728(7) .121(8) 1.00000 Uani C4f 1.3879(7) .4920(4) .3330(6) .101(6) 1.00000 Uani O1g 1.3432(10) .0663(5) .3599(5) .094(7) .50000 Uani C1g 1.2948(15) .0973(9) .3931(11) .111(13) .50000 Uani C2g 1.3158(19) .0779(10) .4738(11) .142(18) .50000 Uani C3g 1.3697(14) .0400(10) .4753(10) .109(13) .50000 Uani C4g 1.4028(12) .0377(6) .4085(9) .083(10) .50000 Uani H2a .86357 .46821 .51317 .05000 1.00000 Uiso H3a .87855 .48847 .39002 .05000 1.00000 Uiso H4a .92622 .42156 .31411 .05000 1.00000 Uiso H7a .85733 .39831 .74330 .05000 1.00000 Uiso H81a .74190 .32955 .64597 .05000 1.00000 Uiso H82a .71410 .38711 .67004 .05000 1.00000 Uiso H83a .72813 .34007 .72878 .05000 1.00000 Uiso H91a .97651 .33775 .75955 .05000 1.00000 Uiso H92a .91384 .29702 .70470 .05000 1.00000 Uiso H93a .89080 .30927 .78436 .05000 1.00000 Uiso H10a .95984 .45469 .61097 .05000 1.00000 Uiso H111a .83100 .48065 .70236 .05000 1.00000 Uiso H112a .81430 .49004 .61441 .05000 1.00000 Uiso H113a .89132 .52350 .66890 .05000 1.00000 Uiso H121a 1.05742 .41942 .71326 .05000 1.00000 Uiso H122a .98667 .43591 .76550 .05000 1.00000 Uiso H123a 1.04157 .48017 .72977 .05000 1.00000 Uiso H14a 1.07538 .27178 .23592 .05000 1.00000 Uiso H151a 1.02371 .21131 .35030 .05000 1.00000 Uiso H152a 1.12712 .22958 .34694 .05000 1.00000 Uiso H153a 1.07546 .18702 .28921 .05000 1.00000 Uiso H161a .92550 .27921 .17495 .05000 1.00000 Uiso H162a .89073 .24401 .23662 .05000 1.00000 Uiso H163a .95001 .21794 .18196 .05000 1.00000 Uiso H17a 1.07091 .38460 .34026 .05000 1.00000 Uiso H181a .99574 .39601 .21699 .05000 1.00000 Uiso H182a 1.06637 .35587 .18983 .05000 1.00000 Uiso H183a 1.10243 .41181 .22396 .05000 1.00000 Uiso H191a 1.19293 .31234 .29162 .05000 1.00000 Uiso H192a 1.19321 .32706 .37656 .05000 1.00000 Uiso H193a 1.22449 .36967 .32240 .05000 1.00000 Uiso H2b .74353 .14272 .22749 .05000 1.00000 Uiso H3b .63388 .20498 .16619 .05000 1.00000 Uiso H4b .57926 .27279 .23647 .05000 1.00000 Uiso H7b .91036 .02606 .40420 .05000 1.00000 Uiso H81b .84525 .04517 .50577 .05000 1.00000 Uiso H82b .90392 .09866 .52010 .05000 1.00000 Uiso H83b .95530 .04299 .53292 .05000 1.00000 Uiso H91b 1.01236 .12036 .42142 .05000 1.00000 Uiso H92b 1.01028 .07828 .35603 .05000 1.00000 Uiso H93b 1.05797 .06353 .43939 .05000 1.00000 Uiso H10b .71375 .08390 .29923 .05000 1.00000 Uiso H111b .68877 .04073 .40366 .05000 1.00000 Uiso H112b .76603 -.00220 .39545 .05000 1.00000 Uiso H113b .67101 .00011 .33586 .05000 1.00000 Uiso H121b .85574 .01129 .28465 .05000 1.00000 Uiso H122b .82672 .06150 .23234 .05000 1.00000 Uiso H123b .75684 .01294 .22974 .05000 1.00000 Uiso H14b .50405 .38312 .41628 .05000 1.00000 Uiso H151b .66725 .35682 .51786 .05000 1.00000 Uiso H152b .56367 .34311 .52692 .05000 1.00000 Uiso H153b .59892 .40268 .53261 .05000 1.00000 Uiso H161b .58887 .41945 .33492 .05000 1.00000 Uiso H162b .68395 .40630 .39123 .05000 1.00000 Uiso H163b .61492 .44980 .41262 .05000 1.00000 Uiso H17b .49971 .25993 .33410 .05000 1.00000 Uiso H181b .42145 .31510 .44086 .05000 1.00000 Uiso H182b .47308 .25933 .45429 .05000 1.00000 Uiso H183b .37556 .26389 .39794 .05000 1.00000 Uiso H191b .46167 .32894 .25201 .05000 1.00000 Uiso H192b .41379 .35971 .31081 .05000 1.00000 Uiso H193b .36831 .30678 .27289 .05000 1.00000 Uiso H11f 1.26909 .47215 .20192 .05000 1.00000 Uiso H12f 1.31599 .41502 .20459 .05000 1.00000 Uiso H21f 1.40252 .49242 .16275 .05000 1.00000 Uiso H22f 1.46139 .44944 .21616 .05000 1.00000 Uiso H31f 1.40083 .54903 .25669 .05000 1.00000 Uiso H32f 1.49690 .52023 .29020 .05000 1.00000 Uiso H41f 1.34989 .51847 .35173 .05000 1.00000 Uiso H42f 1.43673 .47949 .37334 .05000 1.00000 Uiso H11g 1.22864 .09546 .37086 .05000 .50000 Uiso H12g 1.31585 .13428 .39139 .05000 .50000 Uiso H21g 1.25442 .06547 .48505 .05000 .50000 Uiso H22g 1.33881 .10612 .50645 .05000 .50000 Uiso H31g 1.33842 .00715 .48323 .05000 .50000 Uiso H32g 1.42159 .04622 .51711 .05000 .50000 Uiso H41g 1.40330 .00110 .39140 .05000 .50000 Uiso H42g 1.46534 .05249 .41511 .05000 .50000 Uiso H02w1 .866(5) .191(3) .607(4) .05000 1.00000 Uiso H01w2 1.054(5) .276(3) .512(4) .05000 1.00000 Uiso H01w1 .954(5) .186(2) .609(4) .05000 1.00000 Uiso H02w2 1.060(4) .225(3) .520(3) .05000 1.00000 Uiso loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Eu1 .02644(10) .02073(8) .02584(9) .00112(9) .00660(8) -.00011(9) O1a .045(2) .0238(13) .0305(17) -.0023(12) .0149(16) -.0039(11) O2a .0383(19) .0277(14) .0322(17) -.0027(11) .0187(16) -.0024(11) N1a .026(2) .0270(16) .0246(18) .0019(13) .0058(17) -.0004(13) N2a .032(3) .0266(16) .0286(19) .0010(14) .0081(18) -.0019(13) N3a .034(3) .0314(17) .035(3) -.0018(14) .0134(19) -.0064(14) C1a .026(3) .0258(18) .025(3) .0005(15) .0063(19) -.0015(15) C2a .034(3) .0257(18) .031(3) .0026(15) .007(3) .0003(16) C3a .031(3) .0274(19) .032(3) .0030(16) .005(3) .0036(16) C4a .031(3) .033(2) .024(3) .0010(16) .007(3) .0021(16) C5a .024(3) .0255(18) .028(3) -.0009(15) .005(2) -.0004(15) C6a .028(3) .0237(18) .026(3) .0038(15) .005(2) -.0022(15) C7a .044(3) .034(3) .029(3) .0004(18) .012(3) -.0001(17) C8a .051(4) .050(3) .043(3) -.010(3) .023(3) -.002(3) C9a .072(5) .046(3) .035(3) .015(3) .011(3) .009(2) C10a .044(3) .031(2) .031(3) -.0095(18) .011(3) -.0073(17) C11a .066(4) .031(3) .050(4) .001(3) .025(3) -.004(2) C12a .048(4) .069(4) .039(3) -.018(3) .008(3) -.010(3) C13a .029(3) .0264(18) .025(3) .0007(16) .007(2) .0010(15) C14a .054(4) .035(3) .051(3) -.003(2) .032(3) -.013(2) C15a .078(5) .044(3) .087(5) .019(3) .049(5) .001(3) C16a .070(4) .056(3) .054(3) -.016(3) .030(3) -.027(3) C17a .040(3) .037(3) .036(3) -.0094(19) .020(3) -.0066(18) C18a .069(4) .045(3) .043(3) -.011(3) .028(3) -.006(3) C19a .038(4) .068(4) .059(4) -.006(3) .020(3) -.011(3) O1b .0325(18) .0221(13) .0326(17) .0027(11) .0016(15) -.0042(11) O2b .0284(18) .0286(14) .0336(17) .0046(12) .0015(15) -.0010(11) N1b .027(3) .0241(15) .0293(19) .0000(13) .0077(17) -.0013(13) N2b .034(3) .0229(15) .032(2) .0031(14) -.0012(18) -.0014(13) N3b .028(3) .0299(17) .044(3) .0076(14) .001(2) -.0067(15) C1b .033(3) .0219(18) .031(3) .0028(15) .011(3) -.0013(15) C2b .041(3) .0255(19) .034(3) .0018(17) .006(3) .0007(16) C3b .041(3) .037(3) .030(3) .0026(18) .005(3) -.0003(17) C4b .036(3) .030(2) .032(2) .0053(18) .003(2) .0048(17) C5b .026(3) .0225(18) .033(2) .0013(16) .0045(18) .0022(16) C6b .031(3) .0227(18) .030(3) .0044(16) .009(3) .0007(15) C7b .039(3) .025(2) .043(3) .0071(17) -.005(3) -.0021(17) C8b .047(4) .035(3) .043(3) .002(2) -.003(3) .0089(19) C9b .035(3) .043(3) .051(4) .0118(19) .001(3) -.001(2) C10b .041(3) .026(2) .042(3) .0045(18) -.007(3) -.0038(17) C11b .045(4) .029(3) .062(4) -.0017(19) -.005(3) .000(2) C12b .064(4) .040(3) .044(3) .008(3) -.003(3) -.010(3) C13b .032(3) .0248(18) .032(3) .0046(16) .007(3) .0011(16) C14b .036(3) .042(3) .063(4) .014(3) -.005(3) -.024(3) C15b .058(5) .078(4) .066(5) .024(3) .006(4) -.033(4) C16b .054(4) .031(3) .108(6) .012(3) -.004(4) -.012(3) C17b .031(3) .039(3) .050(3) .0039(18) .006(3) -.011(2) C18b .042(4) .057(3) .070(4) .003(3) .021(4) -.004(3) C19b .033(3) .056(3) .054(4) .007(3) -.000(3) -.012(3) S1c .0397(8) .0439(6) .0343(7) -.0049(5) .0155(6) .0010(5) O1c .0348(18) .0403(16) .0382(17) -.0020(12) .0161(16) .0046(12) O2c .052(3) .067(3) .062(3) .0021(17) .033(3) -.0043(17) O3c .050(3) .081(3) .044(3) -.0075(19) .011(3) .0266(18) C1c .061(5) .053(3) .057(4) -.015(3) .024(4) -.001(3) F1c .123(4) .0554(19) .118(4) -.004(2) .067(4) -.025(2) F2c .121(4) .069(3) .089(3) -.052(3) .049(3) -.0116(19) F3c .092(4) .108(3) .056(3) -.038(3) -.002(3) -.013(2) O1w .038(3) .0401(17) .038(2) .0069(14) .0071(18) .0129(13) O2w .0284(17) .0293(16) .062(3) .0012(13) .0054(16) .0067(15) S1d .0400(8) .0339(6) .0582(9) -.0061(5) -.0030(7) .0056(5) O1d .081(4) .067(3) .108(4) -.029(3) .031(4) -.038(3) O2d .048(3) .064(3) .067(3) -.0121(17) .002(3) .0100(18) O3d .061(3) .0378(18) .087(4) -.0134(16) -.018(3) .0171(18) C1d .046(4) .061(4) .102(6) -.007(3) -.001(4) .031(4) F1d .053(3) .114(4) .259(8) -.006(3) -.022(4) .134(5) F2d .108(5) .198(6) .082(4) -.012(4) -.033(4) -.028(4) F3d .040(3) .094(3) .143(5) -.0138(18) -.006(3) .053(3) S1e .0361(8) .0334(5) .0423(8) .0009(5) .0098(7) .0035(5) O1e .069(4) .088(3) .051(3) .016(3) .028(3) .009(2) O2e .049(3) .0337(16) .119(4) -.0075(17) .022(3) -.006(3) O3e .062(3) .0505(19) .054(3) .0047(17) .002(3) .0163(17) C1e .046(4) .061(4) .059(4) -.007(3) .011(4) -.010(3) F1e .050(3) .124(4) .111(4) .019(3) -.008(3) .019(3) F2e .062(3) .121(3) .089(3) -.021(3) .043(3) -.034(3) F3e .076(3) .077(3) .111(4) -.035(2) .019(3) -.032(3) O1f .174(7) .069(4) .155(7) -.002(4) .103(6) .003(4) C1f .106(8) .068(5) .147(10) .015(5) .029(7) .025(5) C2f .172(12) .094(7) .137(10) .006(7) .082(9) .029(6) C3f .127(9) .088(6) .165(11) -.012(6) .069(8) .016(6) C4f .083(6) .089(6) .138(9) .028(5) .036(6) .018(5) O1g .139(11) .119(8) .032(5) .016(8) .037(7) .033(5) C1g .104(15) .150(16) .072(12) .007(12) .003(11) .067(12) C2g .19(3) .20(3) .072(13) .043(18) .108(16) .007(13) C3g .090(15) .194(19) .051(9) -.008(13) .032(10) .037(11) C4g .092(12) .099(10) .060(9) -.019(9) .020(9) .016(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance Eu1 O1a . . 2.386(3) Eu1 O2a . . 2.403(4) Eu1 N1a . . 2.594(3) Eu1 O1b . . 2.419(3) Eu1 O2b . . 2.463(3) Eu1 N1b . . 2.600(4) Eu1 O1c . . 2.459(4) Eu1 O1w . . 2.438(4) Eu1 O2w . . 2.444(3) O1a C6a . . 1.255(5) O2a C13a . . 1.265(5) N1a C1a . . 1.345(6) N1a C5a . . 1.331(6) N2a C6a . . 1.335(6) N2a C7a . . 1.492(6) N2a C10a . . 1.492(5) N3a C13a . . 1.317(7) N3a C14a . . 1.505(6) N3a C17a . . 1.493(6) C1a C2a . . 1.402(5) C1a C6a . . 1.513(6) C2a C3a . . 1.377(7) C3a C4a . . 1.391(6) C4a C5a . . 1.397(5) C5a C13a . . 1.522(6) C7a C8a . . 1.515(8) C7a C9a . . 1.534(7) C10a C11a . . 1.524(7) C10a C12a . . 1.520(7) C14a C15a . . 1.523(8) C14a C16a . . 1.510(7) C17a C18a . . 1.521(7) C17a C19a . . 1.526(8) O1b C6b . . 1.260(5) O2b C13b . . 1.259(5) N1b C1b . . 1.343(6) N1b C5b . . 1.351(5) N2b C6b . . 1.337(5) N2b C7b . . 1.503(6) N2b C10b . . 1.488(6) N3b C13b . . 1.334(6) N3b C14b . . 1.497(6) N3b C17b . . 1.489(6) C1b C2b . . 1.396(6) C1b C6b . . 1.516(6) C2b C3b . . 1.383(6) C3b C4b . . 1.386(7) C4b C5b . . 1.382(6) C5b C13b . . 1.515(6) C7b C8b . . 1.532(8) C7b C9b . . 1.510(8) C10b C11b . . 1.517(8) C10b C12b . . 1.528(8) C14b C15b . . 1.527(9) C14b C16b . . 1.522(9) C17b C18b . . 1.514(9) C17b C19b . . 1.518(7) S1c O1c . . 1.459(4) S1c O2c . . 1.424(5) S1c O3c . . 1.436(4) S1c C1c . . 1.833(6) C1c F1c . . 1.325(9) C1c F2c . . 1.315(8) C1c F3c . . 1.325(8) O1w H02w1 . . .71(7) O1w H01w1 . . .91(6) O2w H01w2 . . .72(6) O2w H02w2 . . .85(6) S1d O1d . . 1.445(6) S1d O2d . . 1.427(5) S1d O3d . . 1.415(4) S1d C1d . . 1.824(7) C1d F1d . . 1.279(8) C1d F2d . . 1.359(10) C1d F3d . . 1.327(9) S1e O1e . . 1.433(5) S1e O2e . . 1.430(4) S1e O3e . . 1.422(4) S1e C1e . . 1.813(7) C1e F1e . . 1.330(8) C1e F2e . . 1.325(9) C1e F3e . . 1.333(7) O1f C1f . . 1.429(15) O1f C4f . . 1.372(11) C1f C2f . . 1.502(17) C2f C3f . . 1.488(15) C3f C4f . . 1.487(17) O1g C1g . . 1.29(3) O1g C4g . . 1.334(18) C1g C2g . . 1.53(3) C2g C3g . . 1.24(4) C3g C4g . . 1.40(3) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle O1a Eu1 O2a . . . 126.02(9) O1a Eu1 N1a . . . 62.29(11) O1a Eu1 O1b . . . 152.92(9) O1a Eu1 O2b . . . 77.61(10) O1a Eu1 N1b . . . 134.66(11) O1a Eu1 O1c . . . 75.78(11) O1a Eu1 O1w . . . 76.84(10) O1a Eu1 O2w . . . 89.10(11) O2a Eu1 N1a . . . 63.78(10) O2a Eu1 O1b . . . 76.31(10) O2a Eu1 O2b . . . 80.72(10) O2a Eu1 N1b . . . 71.26(11) O2a Eu1 O1c . . . 139.94(10) O2a Eu1 O1w . . . 140.43(12) O2a Eu1 O2w . . . 77.23(11) N1a Eu1 O1b . . . 135.66(12) N1a Eu1 O2b . . . 68.00(10) N1a Eu1 N1b . . . 117.25(10) N1a Eu1 O1c . . . 126.17(11) N1a Eu1 O1w . . . 124.44(11) N1a Eu1 O2w . . . 72.50(11) O1b Eu1 O2b . . . 125.23(9) O1b Eu1 N1b . . . 62.25(10) O1b Eu1 O1c . . . 96.63(11) O1b Eu1 O1w . . . 76.11(11) O1b Eu1 O2w . . . 80.87(11) O2b Eu1 N1b . . . 63.41(9) O2b Eu1 O1c . . . 71.43(10) O2b Eu1 O1w . . . 138.77(13) O2b Eu1 O2w . . . 140.12(10) N1b Eu1 O1c . . . 70.71(11) N1b Eu1 O1w . . . 118.21(11) N1b Eu1 O2w . . . 135.76(12) O1c Eu1 O1w . . . 71.25(12) O1c Eu1 O2w . . . 141.45(11) O1w Eu1 O2w . . . 70.84(13) Eu1 O1a C6a . . . 128.2(3) Eu1 O2a C13a . . . 123.4(3) Eu1 N1a C1a . . . 117.5(3) Eu1 N1a C5a . . . 116.1(3) C1a N1a C5a . . . 119.5(4) C6a N2a C7a . . . 119.8(4) C6a N2a C10a . . . 123.8(4) C7a N2a C10a . . . 116.3(4) C13a N3a C14a . . . 120.1(4) C13a N3a C17a . . . 123.2(4) C14a N3a C17a . . . 116.4(4) N1a C1a C2a . . . 121.4(4) N1a C1a C6a . . . 110.8(3) C2a C1a C6a . . . 127.1(4) C1a C2a C3a . . . 118.6(4) C2a C3a C4a . . . 120.1(4) C3a C4a C5a . . . 117.9(4) N1a C5a C4a . . . 122.4(4) N1a C5a C13a . . . 111.4(3) C4a C5a C13a . . . 125.8(4) O1a C6a N2a . . . 120.8(4) O1a C6a C1a . . . 115.3(4) N2a C6a C1a . . . 123.9(4) N2a C7a C8a . . . 112.4(4) N2a C7a C9a . . . 112.6(5) C8a C7a C9a . . . 112.3(4) N2a C10a C11a . . . 110.5(4) N2a C10a C12a . . . 111.5(4) C11a C10a C12a . . . 111.8(4) O2a C13a N3a . . . 122.9(4) O2a C13a C5a . . . 114.1(4) N3a C13a C5a . . . 123.1(4) N3a C14a C15a . . . 111.6(5) N3a C14a C16a . . . 112.0(4) C15a C14a C16a . . . 113.6(4) N3a C17a C18a . . . 110.5(4) N3a C17a C19a . . . 111.9(4) C18a C17a C19a . . . 111.6(5) Eu1 O1b C6b . . . 126.4(3) Eu1 O2b C13b . . . 120.3(3) Eu1 N1b C1b . . . 118.0(3) Eu1 N1b C5b . . . 117.4(3) C1b N1b C5b . . . 118.8(4) C6b N2b C7b . . . 119.1(4) C6b N2b C10b . . . 124.1(4) C7b N2b C10b . . . 116.6(3) C13b N3b C14b . . . 119.6(4) C13b N3b C17b . . . 123.1(4) C14b N3b C17b . . . 117.0(4) N1b C1b C2b . . . 121.9(4) N1b C1b C6b . . . 109.9(4) C2b C1b C6b . . . 128.0(4) C1b C2b C3b . . . 118.3(4) C2b C3b C4b . . . 120.0(4) C3b C4b C5b . . . 118.2(4) N1b C5b C4b . . . 122.4(4) N1b C5b C13b . . . 110.8(4) C4b C5b C13b . . . 126.0(4) O1b C6b N2b . . . 122.2(4) O1b C6b C1b . . . 115.6(3) N2b C6b C1b . . . 122.2(4) N2b C7b C8b . . . 111.3(5) N2b C7b C9b . . . 111.5(4) C8b C7b C9b . . . 113.8(4) N2b C10b C11b . . . 111.4(4) N2b C10b C12b . . . 110.7(5) C11b C10b C12b . . . 112.9(4) O2b C13b N3b . . . 123.6(4) O2b C13b C5b . . . 115.3(4) N3b C13b C5b . . . 121.0(4) N3b C14b C15b . . . 112.5(5) N3b C14b C16b . . . 110.6(5) C15b C14b C16b . . . 113.4(5) N3b C17b C18b . . . 110.7(4) N3b C17b C19b . . . 111.2(4) C18b C17b C19b . . . 112.5(5) O1c S1c O2c . . . 115.1(3) O1c S1c O3c . . . 113.1(3) O1c S1c C1c . . . 101.5(3) O2c S1c O3c . . . 116.4(3) O2c S1c C1c . . . 104.0(3) O3c S1c C1c . . . 104.3(3) Eu1 O1c S1c . . . 149.41(18) S1c C1c F1c . . . 110.2(5) S1c C1c F2c . . . 111.1(5) S1c C1c F3c . . . 110.8(4) F1c C1c F2c . . . 108.5(5) F1c C1c F3c . . . 106.9(6) F2c C1c F3c . . . 109.2(6) Eu1 O1w H02w1 . . . 122(5) Eu1 O1w H01w1 . . . 130(4) H02w1 O1w H01w1 . . . 105(6) Eu1 O2w H01w2 . . . 120(5) Eu1 O2w H02w2 . . . 126(4) H01w2 O2w H02w2 . . . 112(7) O1d S1d O2d . . . 112.4(3) O1d S1d O3d . . . 113.9(3) O1d S1d C1d . . . 104.9(4) O2d S1d O3d . . . 117.0(3) O2d S1d C1d . . . 104.1(4) O3d S1d C1d . . . 102.8(3) S1d C1d F1d . . . 113.3(5) S1d C1d F2d . . . 109.0(5) S1d C1d F3d . . . 111.7(6) F1d C1d F2d . . . 109.5(8) F1d C1d F3d . . . 107.8(6) F2d C1d F3d . . . 105.2(6) O1e S1e O2e . . . 115.4(3) O1e S1e O3e . . . 114.8(3) O1e S1e C1e . . . 103.1(3) O2e S1e O3e . . . 114.7(3) O2e S1e C1e . . . 103.0(3) O3e S1e C1e . . . 103.4(3) S1e C1e F1e . . . 112.4(5) S1e C1e F2e . . . 112.4(4) S1e C1e F3e . . . 110.7(5) F1e C1e F2e . . . 107.7(5) F1e C1e F3e . . . 106.3(5) F2e C1e F3e . . . 106.9(6) C1f O1f C4f . . . 108.7(8) O1f C1f C2f . . . 104.2(8) C1f C2f C3f . . . 101.5(10) C2f C3f C4f . . . 104.3(9) O1f C4f C3f . . . 108.5(9) C1g O1g C4g . . . 111.5(13) O1g C1g C2g . . . 103.6(17) C1g C2g C3g . . . 106(2) C2g C3g C4g . . . 109.9(18) O1g C4g C3g . . . 105.4(15) loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion C5a N1a C1a C2a . . . . 5.1(6) C5a N1a C1a C6a . . . . 176.4(4) C1a N1a C5a C4a . . . . -5.3(6) C1a N1a C5a C13a . . . . -177.5(4) C7a N2a C6a O1a . . . . -7.8(6) C7a N2a C6a C1a . . . . 169.9(4) C10a N2a C6a O1a . . . . 167.6(4) C10a N2a C6a C1a . . . . -14.8(7) C6a N2a C7a C8a . . . . -58.4(5) C6a N2a C7a C9a . . . . 69.6(5) C10a N2a C7a C8a . . . . 125.9(4) C10a N2a C7a C9a . . . . -106.1(5) C6a N2a C10a C11a . . . . 113.7(5) C6a N2a C10a C12a . . . . -121.3(5) C7a N2a C10a C11a . . . . -70.8(5) C7a N2a C10a C12a . . . . 54.2(6) C14a N3a C13a O2a . . . . 3.4(6) C14a N3a C13a C5a . . . . -177.0(4) C17a N3a C13a O2a . . . . -171.0(4) C17a N3a C13a C5a . . . . 8.6(6) C13a N3a C14a C15a . . . . -65.5(6) C13a N3a C14a C16a . . . . 63.2(6) C17a N3a C14a C15a . . . . 109.2(5) C17a N3a C14a C16a . . . . -122.1(5) C13a N3a C17a C18a . . . . -114.7(5) C13a N3a C17a C19a . . . . 120.3(5) C14a N3a C17a C18a . . . . 70.8(5) C14a N3a C17a C19a . . . . -54.3(6) N1a C1a C2a C3a . . . . -1.9(7) C6a C1a C2a C3a . . . . -171.6(4) N1a C1a C6a O1a . . . . -24.7(6) N1a C1a C6a N2a . . . . 157.5(4) C2a C1a C6a O1a . . . . 146.0(5) C2a C1a C6a N2a . . . . -31.8(7) C1a C2a C3a C4a . . . . -1.3(7) C2a C3a C4a C5a . . . . 1.2(7) C3a C4a C5a N1a . . . . 2.1(7) C3a C4a C5a C13a . . . . 173.2(4) N1a C5a C13a O2a . . . . 38.6(5) N1a C5a C13a N3a . . . . -141.1(4) C4a C5a C13a O2a . . . . -133.4(5) C4a C5a C13a N3a . . . . 47.0(6) C5b N1b C1b C2b . . . . 6.8(7) C5b N1b C1b C6b . . . . -178.5(4) C1b N1b C5b C4b . . . . -3.9(6) C1b N1b C5b C13b . . . . -174.4(4) C7b N2b C6b O1b . . . . -5.8(7) C7b N2b C6b C1b . . . . 174.9(5) C10b N2b C6b O1b . . . . 168.6(5) C10b N2b C6b C1b . . . . -10.7(8) C6b N2b C7b C8b . . . . 68.6(6) C6b N2b C7b C9b . . . . -59.6(6) C10b N2b C7b C8b . . . . -106.3(5) C10b N2b C7b C9b . . . . 125.6(5) C6b N2b C10b C11b . . . . -115.8(5) C6b N2b C10b C12b . . . . 117.6(5) C7b N2b C10b C11b . . . . 58.7(6) C7b N2b C10b C12b . . . . -67.8(5) C14b N3b C13b O2b . . . . 8.2(7) C14b N3b C13b C5b . . . . -168.9(4) C17b N3b C13b O2b . . . . -165.5(5) C17b N3b C13b C5b . . . . 17.4(7) C13b N3b C14b C15b . . . . -66.9(7) C13b N3b C14b C16b . . . . 61.1(6) C17b N3b C14b C15b . . . . 107.2(6) C17b N3b C14b C16b . . . . -124.8(5) C13b N3b C17b C18b . . . . 114.3(5) C13b N3b C17b C19b . . . . -119.9(5) C14b N3b C17b C18b . . . . -59.6(5) C14b N3b C17b C19b . . . . 66.2(6) N1b C1b C2b C3b . . . . -4.4(7) C6b C1b C2b C3b . . . . -177.9(5) N1b C1b C6b O1b . . . . -30.5(6) N1b C1b C6b N2b . . . . 148.9(5) C2b C1b C6b O1b . . . . 143.7(5) C2b C1b C6b N2b . . . . -36.9(8) C1b C2b C3b C4b . . . . -1.2(7) C2b C3b C4b C5b . . . . 4.0(7) C3b C4b C5b N1b . . . . -1.5(7) C3b C4b C5b C13b . . . . 167.5(5) N1b C5b C13b O2b . . . . 39.8(5) N1b C5b C13b N3b . . . . -142.8(4) C4b C5b C13b O2b . . . . -130.3(5) C4b C5b C13b N3b . . . . 47.0(7) O1c S1c C1c F1c . . . . 58.6(5) O1c S1c C1c F2c . . . . 178.9(4) O1c S1c C1c F3c . . . . -59.5(6) O2c S1c C1c F1c . . . . 178.4(4) O2c S1c C1c F2c . . . . -61.4(5) O2c S1c C1c F3c . . . . 60.3(6) O3c S1c C1c F1c . . . . -59.2(5) O3c S1c C1c F2c . . . . 61.1(5) O3c S1c C1c F3c . . . . -177.3(5) O1d S1d C1d F1d . . . . -57.7(7) O1d S1d C1d F2d . . . . -179.9(5) O1d S1d C1d F3d . . . . 64.3(5) O2d S1d C1d F1d . . . . 60.5(7) O2d S1d C1d F2d . . . . -61.7(6) O2d S1d C1d F3d . . . . -177.5(5) O3d S1d C1d F1d . . . . -177.1(7) O3d S1d C1d F2d . . . . 60.7(6) O3d S1d C1d F3d . . . . -55.1(6) O1e S1e C1e F1e . . . . 58.2(5) O1e S1e C1e F2e . . . . 180.0(4) O1e S1e C1e F3e . . . . -60.5(5) O2e S1e C1e F1e . . . . -62.1(6) O2e S1e C1e F2e . . . . 59.6(5) O2e S1e C1e F3e . . . . 179.2(5) O3e S1e C1e F1e . . . . 178.1(5) O3e S1e C1e F2e . . . . -60.2(5) O3e S1e C1e F3e . . . . 59.4(5) C4f O1f C1f C2f . . . . 29.6(9) C1f O1f C4f C3f . . . . -10.6(10) O1f C1f C2f C3f . . . . -35.9(9) C1f C2f C3f C4f . . . . 29.3(10) C2f C3f C4f O1f . . . . -12.8(11) C4g O1g C1g C2g . . . . -11(3) C1g O1g C4g C3g . . . . 18(2) O1g C1g C2g C3g . . . . 0(3) C1g C2g C3g C4g . . . . 12(3) C2g C3g C4g O1g . . . . -19(3) #===END=========================================================== data_Amides-10 _database_code_CSD 213299 _audit_creation_date 2003-04-10 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record 2003-06-19 _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.0.1 _chemical_formula_moiety ; Gd (C34 H31 N3 O2)2 (C F3 S O3)3 (H2 O)2 (C5 H12 O)2 ; _chemical_formula_sum 'C83 H90 F9 Gd N6 O17 S3' _chemical_formula_weight 1868.2 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'I 2/a' _symmetry_space_group_name_Hall '-I 2ya' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,+y,-z -x,-y,-z 1/2+x,-y,+z 1/2+x,1/2+y,1/2+z -x,1/2+y,1/2-z 1/2-x,1/2-y,1/2-z +x,1/2-y,1/2+z _cell_length_a 24.0530(11) _cell_length_b 15.0320(6) _cell_length_c 48.983(3) _cell_angle_alpha 90.00000 _cell_angle_beta 99.378(6) _cell_angle_gamma 90.00000 _cell_volume 17473.8(15) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.42 _exptl_crystal_density_meas not_measured _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8000 _cell_measurement_theta_min 3.8 _cell_measurement_theta_max 28.0 _cell_measurement_temperature 200 _exptl_absorpt_coefficient_mu .917 _exptl_crystal_description prism _exptl_crystal_size_max .334 _exptl_crystal_size_mid .165 _exptl_crystal_size_min .09 _exptl_crystal_colour colorless _diffrn_measurement_device_type 'Stoe Ipds' _diffrn_measurement_method \f _diffrn_detector_area_resol_mean 6 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'XRED; Stoe & Cie, 1999' _exptl_absorpt_correction_T_min .8107 _exptl_absorpt_correction_T_max .9176 _diffrn_reflns_number 116662 _reflns_number_total 20939 _diffrn_reflns_av_R_equivalents .073 _reflns_number_gt 11243 _reflns_threshold_expression 'refl observed if Fo > 3.99 \s(Fo)' _diffrn_reflns_theta_max 28.13 _diffrn_reflns_theta_full 28.13 _diffrn_measured_fraction_theta_full 1.0 _diffrn_measured_fraction_theta_max 1.0 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -64 _diffrn_reflns_limit_l_max 64 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .037 _refine_ls_wR_factor_ref .037 _refine_ls_goodness_of_fit_ref 1.12 _refine_ls_number_reflns 12128 _refine_ls_number_parameters 1157 _refine_ls_weighting_scheme calc _refine_ls_weighting_details \w=1/[\s^2^(Fo)+0.00015(Fo^2^)] _refine_ls_hydrogen_treatment mixed _refine_ls_shift/su_max .181 _refine_diff_density_max .939 _refine_diff_density_min -1.394 _refine_ls_extinction_method none _refine_special_details ; Hydrogen treatment: - Hydrogen atoms of the t-But-O-Met have been refined with restraints on bonds lengths and bond angles and blocked in the last cycles. - Hydrogen atoms of the water molecules have been observed and refined with restraints. - Other hydrogen atoms have been calculated. Disorders: - The phenyl C29b-C35b is disordered. Two distinct positions (with C30b in common) have been observed and refined with population parameters of 0.5. This disorder affects also the phenyl C23b-C28b which shows large displacement parameters in the mean plane of the phenyl ring. All attempts to resolve this disorder do not led to satisfying result. - The t-But-O-Met g is disordered on two distinct positions (with C5g in common) refined with population parameters of 0.60 / 0.40 for g and g' respectively. ; _computing_data_collection 'EXPOSE (Stoe & Cie, 1999)' _computing_cell_refinement 'CELL (Stoe & Cie, 1999)' _computing_data_reduction 'XRED (Stoe & Cie, 1999)' _computing_structure_solution SIR97 _computing_structure_refinement xtal_CRYLSQ _computing_molecular_graphics xtal_gx3 _computing_publication_material xtal_CIFIO loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .002 .002 H Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 0 0 N Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .004 .003 O Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .008 .006 F Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .014 .01 S Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .11 .124 Gd Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 -.564 3.904 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type Gd .783464(9) .328602(12) .381924(4) .02948(8) 1.00000 Uani O1a .77679(13) .19231(15) .35564(5) .0349(14) 1.00000 Uani O2a .81713(13) .47362(17) .36652(6) .0385(15) 1.00000 Uani N1a .80160(14) .3402(2) .33144(6) .0310(16) 1.00000 Uani N2a .75760(16) .1178(2) .31510(7) .0370(18) 1.00000 Uani N3a .81830(15) .5746(2) .33208(7) .0368(18) 1.00000 Uani C1a .80381(17) .2652(3) .31728(8) .0311(19) 1.00000 Uani C2a .83444(19) .2571(3) .29566(8) .038(3) 1.00000 Uani C3a .86284(17) .3318(4) .28851(8) .041(2) 1.00000 Uani C4a .8585(2) .4109(3) .30215(9) .041(3) 1.00000 Uani C5a .82613(18) .4136(3) .32333(8) .032(2) 1.00000 Uani C6a .77693(17) .1884(3) .33009(8) .033(2) 1.00000 Uani C7a .7494(2) .0353(3) .33041(9) .040(3) 1.00000 Uani C8a .8048(3) -.0122(3) .33878(10) .043(3) 1.00000 Uani C9a .8310(3) -.0129(4) .36608(11) .062(4) 1.00000 Uani C10a .8800(4) -.0596(5) .37414(15) .090(5) 1.00000 Uani C11a .9041(4) -.1064(5) .35514(19) .092(5) 1.00000 Uani C12a .8798(3) -.1040(4) .32746(17) .082(5) 1.00000 Uani C13a .8301(3) -.0575(4) .31918(12) .058(3) 1.00000 Uani C14a .7367(3) .1188(3) .28496(9) .044(3) 1.00000 Uani C15a .6746(3) .0990(3) .27921(9) .047(3) 1.00000 Uani C16a .6545(3) .0179(4) .26821(10) .065(4) 1.00000 Uani C17a .5972(4) .0002(6) .26280(13) .090(5) 1.00000 Uani C18a .5601(4) .0619(8) .26826(15) .096(6) 1.00000 Uani C19a .5795(3) .1447(6) .27919(13) .091(5) 1.00000 Uani C20a .6355(3) .1622(4) .28453(10) .061(3) 1.00000 Uani C21a .81988(18) .4909(3) .34170(8) .034(2) 1.00000 Uani C22a .8022(2) .5981(3) .30276(9) .041(3) 1.00000 Uani C23a .8449(3) .6541(3) .29110(9) .044(3) 1.00000 Uani C24a .9011(3) .6515(3) .30069(10) .050(3) 1.00000 Uani C25a .9393(3) .7011(4) .28819(12) .062(4) 1.00000 Uani C26a .9200(4) .7548(5) .26621(14) .081(5) 1.00000 Uani C27a .8635(4) .7583(5) .25624(15) .104(6) 1.00000 Uani C28a .8255(3) .7080(5) .26836(13) .081(4) 1.00000 Uani C29a .8159(3) .6491(3) .35160(10) .044(3) 1.00000 Uani C30a .7566(2) .6836(3) .35067(9) .047(3) 1.00000 Uani C31a .7146(3) .6322(3) .35958(10) .053(3) 1.00000 Uani C32a .6610(3) .6646(4) .35836(13) .071(4) 1.00000 Uani C33a .6471(3) .7482(4) .34766(18) .093(5) 1.00000 Uani C34a .6875(4) .7981(4) .3380(2) .107(6) 1.00000 Uani C35a .7422(3) .7670(4) .33983(15) .079(4) 1.00000 Uani O1b .75200(12) .43620(18) .41153(6) .0378(15) 1.00000 Uani O2b .87937(13) .29057(18) .38045(6) .0382(15) 1.00000 Uani N1b .85885(15) .4065(2) .41785(7) .0320(16) 1.00000 Uani N2b .75597(16) .5482(3) .44196(7) .0364(18) 1.00000 Uani N3b .96464(19) .2553(4) .40401(8) .067(3) 1.00000 Uani C1b .84476(18) .4828(3) .42926(8) .033(2) 1.00000 Uani C2b .8849(3) .5475(3) .43792(10) .049(3) 1.00000 Uani C3b .9407(3) .5308(4) .43600(11) .062(3) 1.00000 Uani C4b .9554(3) .4513(4) .42531(10) .057(3) 1.00000 Uani C5b .91314(19) .3905(3) .41636(8) .040(3) 1.00000 Uani C6b .78154(19) .4885(3) .42759(8) .033(2) 1.00000 Uani C7b .7840(3) .6063(3) .46426(9) .043(3) 1.00000 Uani C8b .7924(3) .7012(3) .45500(10) .050(3) 1.00000 Uani C9b .7852(3) .7253(4) .42752(10) .065(4) 1.00000 Uani C10b .7947(4) .8122(4) .41983(12) .084(4) 1.00000 Uani C11b .8114(4) .8755(4) .43932(15) .090(5) 1.00000 Uani C12b .8184(4) .8520(4) .46684(14) .088(5) 1.00000 Uani C13b .8090(3) .7655(4) .47498(11) .067(4) 1.00000 Uani C14b .6943(2) .5545(3) .43691(9) .043(3) 1.00000 Uani C15b .6666(3) .5112(4) .45914(9) .049(3) 1.00000 Uani C16b .6207(3) .5492(4) .46771(10) .062(4) 1.00000 Uani C17b .5933(3) .5073(7) .48684(13) .087(5) 1.00000 Uani C18b .6133(4) .4288(7) .49839(14) .099(6) 1.00000 Uani C19b .6580(4) .3906(6) .49027(18) .118(6) 1.00000 Uani C20b .6857(3) .4317(5) .47107(15) .090(5) 1.00000 Uani C21b .91908(19) .3072(3) .39959(9) .042(3) 1.00000 Uani C22b .9640(3) .1803(5) .38492(11) .091(4) 1.00000 Uani C23b .9712(4) .2008(8) .35642(14) .111(6) 1.00000 Uani C24b .9582(4) .1354(7) .33593(15) .137(7) 1.00000 Uani C25b .9685(7) .1520(13) .3096(3) .204(14) 1.00000 Uani C26b .9898(7) .2275(16) .3017(3) .209(16) 1.00000 Uani C27b 1.0014(4) .2901(10) .32183(16) .159(9) 1.00000 Uani C28b .9928(4) .2786(10) .34887(15) .128(8) 1.00000 Uani C29b 1.0182(4) .2872(4) .42361(17) .040(5) .50000 Uani C30b 1.05206(17) .2044(3) .43496(8) .044(3) 1.00000 Uani C31b 1.0294(4) .1408(6) .44888(15) .056(6) .50000 Uani C32b 1.0631(6) .0714(5) .46153(17) .073(8) .50000 Uani C33b 1.1197(6) .0687(6) .4597(3) .086(10) .50000 Uani C34b 1.1429(4) .1349(7) .4453(3) .086(12) .50000 Uani C35b 1.1093(4) .2027(5) .43296(18) .056(7) .50000 Uani C29b' .9902(4) .2250(7) .43385(16) .058(6) .50000 Uani C31b' 1.0737(4) .1421(6) .45547(16) .070(8) .50000 Uani C32b' 1.1291(4) .1156(7) .4579(2) .079(11) .50000 Uani C33b' 1.1629(4) .1499(7) .4403(3) .067(9) .50000 Uani C34b' 1.1414(4) .2104(6) .42025(19) .066(7) .50000 Uani C35b' 1.0860(4) .2370(5) .41769(16) .059(7) .50000 Uani O1w .69810(14) .2658(3) .39459(7) .0512(18) 1.00000 Uani O2w .70226(14) .3892(3) .35250(7) .0530(19) 1.00000 Uani S1c .84379(7) .17636(9) .44024(3) .0581(7) 1.00000 Uani O1c .80649(15) .2204(3) .41831(7) .0551(19) 1.00000 Uani O2c .8625(3) .0914(3) .43270(10) .102(4) 1.00000 Uani O3c .8854(2) .2335(3) .45539(8) .083(3) 1.00000 Uani C1c .7978(5) .1512(5) .46482(13) .110(6) 1.00000 Uani F1c .7727(3) .2221(4) .47235(12) .166(5) 1.00000 Uani F2c .7594(3) .0934(4) .45511(9) .139(4) 1.00000 Uani F3c .8258(4) .1147(5) .48725(9) .208(6) 1.00000 Uani S1d 1.06658(7) .55472(16) .38955(4) .0868(11) 1.00000 Uani O1d 1.06647(19) .4616(4) .39367(9) .091(4) 1.00000 Uani O2d 1.1143(2) .5942(5) .38129(11) .135(5) 1.00000 Uani O3d 1.0465(3) .6031(4) .41211(11) .108(4) 1.00000 Uani C1d 1.0101(4) .5735(9) .36161(19) .129(8) 1.00000 Uani F1d 1.0205(3) .5394(7) .33854(11) .209(8) 1.00000 Uani F2d 1.0022(3) .6580(5) .35521(16) .195(6) 1.00000 Uani F3d .96189(19) .5409(4) .36510(11) .135(4) 1.00000 Uani S1e .67753(7) .44645(9) .27407(3) .0586(8) 1.00000 Uani O1e .6933(3) .5128(3) .25583(8) .087(3) 1.00000 Uani O2e .6835(4) .3592(4) .26618(15) .156(6) 1.00000 Uani O3e .69999(19) .4663(4) .30249(8) .085(3) 1.00000 Uani C1e .6043(5) .4655(12) .27484(19) .144(9) 1.00000 Uani F1e .5776(4) .4462(13) .2503(2) .390(15) 1.00000 Uani F2e .5844(3) .4081(6) .29142(18) .200(7) 1.00000 Uani F3e .5922(4) .5414(6) .2808(3) .232(9) 1.00000 Uani O1f .65823(16) .0953(3) .38076(8) .061(3) 1.00000 Uani C1f .5997(3) .0752(4) .37026(12) .061(4) 1.00000 Uani C2f .5770(4) .1620(6) .35636(15) .098(5) 1.00000 Uani C3f .5960(4) .0034(5) .34849(18) .106(6) 1.00000 Uani C4f .5679(4) .0469(6) .39257(17) .106(6) 1.00000 Uani C5f .6887(3) .0300(4) .39724(12) .072(4) 1.00000 Uani O1g .9533(5) .7306(7) .4467(2) .128(8) .60000 Uani C1g .9933(6) .7703(9) .4671(3) .18(2) .60000 Uani C2g .9815(9) .8737(19) .4689(4) .38(5) .60000 Uani C3g 1.0511(7) .7595(11) .4606(3) .128(12) .60000 Uani C4g .9839(6) .7208(9) .4924(3) .101(10) .60000 Uani C5g .9589(2) .7670(3) .42084(9) .273(17) 1.00000 Uani O1g' .9698(5) .8367(9) .4368(3) .174(17) .40000 Uiso C1g' .9942(4) .8214(6) .46575(15) .108(8) .40000 Uiso C2g' .96740(18) .8827(3) .48002(9) .058(4) .40000 Uiso C3g' 1.05662(16) .8399(3) .46965(9) .118(7) .40000 Uiso C4g' .98043(19) .7257(3) .47755(10) .184(19) .40000 Uiso H2a .83568 .20063 .28573 .05000 1.00000 Uiso H3a .88621 .32803 .27386 .05000 1.00000 Uiso H4a .87759 .46445 .29703 .05000 1.00000 Uiso H71a .73388 .05043 .34712 .05000 1.00000 Uiso H72a .72343 -.00408 .31868 .05000 1.00000 Uiso H9a .81419 .01961 .37993 .05000 1.00000 Uiso H10a .89791 -.05864 .39365 .05000 1.00000 Uiso H11a .93832 -.14070 .36129 .05000 1.00000 Uiso H12a .89755 -.13621 .31360 .05000 1.00000 Uiso H13a .81267 -.05614 .29953 .05000 1.00000 Uiso H141a .74353 .17756 .27753 .05000 1.00000 Uiso H142a .75700 .07360 .27599 .05000 1.00000 Uiso H16a .68107 -.02778 .26414 .05000 1.00000 Uiso H17a .58406 -.05756 .25511 .05000 1.00000 Uiso H18a .51957 .04931 .26427 .05000 1.00000 Uiso H19a .55222 .18914 .28288 .05000 1.00000 Uiso H20a .64860 .21990 .29239 .05000 1.00000 Uiso H221a .79651 .54262 .29207 .05000 1.00000 Uiso H222a .76643 .63087 .30069 .05000 1.00000 Uiso H24a .91549 .61365 .31651 .05000 1.00000 Uiso H25a .97955 .69717 .29508 .05000 1.00000 Uiso H26a .94702 .79049 .25786 .05000 1.00000 Uiso H27a .85015 .79593 .24020 .05000 1.00000 Uiso H28a .78529 .70911 .26084 .05000 1.00000 Uiso H291a .83047 .62834 .37048 .05000 1.00000 Uiso H292a .83994 .69762 .34686 .05000 1.00000 Uiso H31a .72379 .57254 .36690 .05000 1.00000 Uiso H32a .63253 .62723 .36490 .05000 1.00000 Uiso H33a .60870 .77152 .34638 .05000 1.00000 Uiso H34a .67837 .85754 .33042 .05000 1.00000 Uiso H35a .77072 .80389 .33308 .05000 1.00000 Uiso H2b .87398 .60433 .44545 .05000 1.00000 Uiso H3b .96953 .57603 .44192 .05000 1.00000 Uiso H4b .99471 .43748 .42416 .05000 1.00000 Uiso H71b .76080 .60770 .47891 .05000 1.00000 Uiso H72b .82088 .58067 .47142 .05000 1.00000 Uiso H9b .77317 .68076 .41316 .05000 1.00000 Uiso H10b .78907 .82812 .40012 .05000 1.00000 Uiso H11b .81757 .93688 .43364 .05000 1.00000 Uiso H12b .83044 .89684 .48097 .05000 1.00000 Uiso H13b .81386 .74996 .49473 .05000 1.00000 Uiso H141b .68348 .61726 .43569 .05000 1.00000 Uiso H142b .68009 .52504 .41918 .05000 1.00000 Uiso H16b .60693 .60715 .46004 .05000 1.00000 Uiso H17b .55961 .53517 .49221 .05000 1.00000 Uiso H18b .59457 .39907 .51227 .05000 1.00000 Uiso H19b .67142 .33322 .49799 .05000 1.00000 Uiso H20b .71877 .40269 .46540 .05000 1.00000 Uiso H221b .99457 .13933 .39284 .05000 1.00000 Uiso H222b .92773 .14915 .38441 .05000 1.00000 Uiso H24b .94192 .07826 .34029 .05000 1.00000 Uiso H25b .95891 .10567 .29555 .05000 1.00000 Uiso H26b .99739 .23556 .28294 .05000 1.00000 Uiso H27b 1.01659 .34731 .31657 .05000 1.00000 Uiso H28b 1.00247 .32674 .36248 .05000 1.00000 Uiso H291b 1.04070 .32592 .41343 .05000 .50000 Uiso H292b 1.00698 .32201 .43899 .05000 .50000 Uiso H31b .98956 .14477 .45093 .05000 .50000 Uiso H32b 1.04680 .02485 .47133 .05000 .50000 Uiso H33b 1.14323 .01935 .46737 .05000 .50000 Uiso H34b 1.18311 .13276 .44317 .05000 .50000 Uiso H35b 1.12644 .25166 .42284 .05000 .50000 Uiso H291b' .98772 .27406 .44683 .05000 .50000 Uiso H292b' .96918 .17374 .43911 .05000 .50000 Uiso H31b' 1.04911 .11442 .46768 .05000 .50000 Uiso H32b' 1.14544 .07300 .47250 .05000 .50000 Uiso H33b' 1.20330 .13382 .44279 .05000 .50000 Uiso H34b' 1.16577 .23564 .40815 .05000 .50000 Uiso H35b' 1.06972 .27741 .40308 .05000 .50000 Uiso H21f .57047 .20490 .37098 .05000 1.00000 Uiso H22f .60495 .18759 .34619 .05000 1.00000 Uiso H23f .54227 .15155 .34415 .05000 1.00000 Uiso H31f .61811 .02124 .33413 .05000 1.00000 Uiso H32f .61174 -.05271 .35737 .05000 1.00000 Uiso H33f .55637 -.00576 .34018 .05000 1.00000 Uiso H41f .58454 -.00739 .40137 .05000 1.00000 Uiso H42f .56950 .09548 .40638 .05000 1.00000 Uiso H43f .52822 .03616 .38435 .05000 1.00000 Uiso H51f .67397 .02393 .41448 .05000 1.00000 Uiso H52f .68583 -.02588 .38760 .05000 1.00000 Uiso H53f .72890 .04818 .40145 .05000 1.00000 Uiso H21g .98464 .90037 .45252 .05000 .60000 Uiso H22g .94411 .87881 .47421 .05000 .60000 Uiso H23g 1.00944 .89704 .48462 .05000 .60000 Uiso H31g 1.05721 .69924 .45436 .05000 .60000 Uiso H32g 1.05881 .80284 .44613 .05000 .60000 Uiso H33g 1.08043 .77159 .47746 .05000 .60000 Uiso H41g .94480 .72283 .49450 .05000 .60000 Uiso H42g .99628 .65972 .49181 .05000 .60000 Uiso H43g 1.00643 .74909 .50970 .05000 .60000 Uiso H51g .93842 .81727 .41543 .05000 .60000 Uiso H52g 1.00232 .77800 .42092 .05000 .60000 Uiso H53g .95027 .71623 .40604 .05000 .60000 Uiso H21g' .96865 .94368 .47109 .05000 .40000 Uiso H22g' .92831 .86495 .47952 .05000 .40000 Uiso H23g' .98632 .88546 .49915 .05000 .40000 Uiso H31g' 1.07483 .79673 .45923 .05000 .40000 Uiso H32g' 1.06287 .89984 .46299 .05000 .40000 Uiso H33g' 1.07253 .83553 .48932 .05000 .40000 Uiso H41g' .93929 .71726 .47503 .05000 .40000 Uiso H42g' .99749 .67864 .46744 .05000 .40000 Uiso H43g' .99615 .72237 .49738 .05000 .40000 Uiso H51g' .98827 .72114 .42615 .05000 .40000 Uiso H52g' .92190 .74262 .42291 .05000 .40000 Uiso H53g' .95849 .78466 .40133 .05000 .40000 Uiso H11w .6860(18) .2080(17) .3878(7) .05000 1.00000 Uiso H12w .6821(18) .276(3) .4132(6) .05000 1.00000 Uiso H21w .6999(15) .414(3) .3344(6) .05000 1.00000 Uiso H22w .6655(11) .391(3) .3579(8) .05000 1.00000 Uiso loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Gd .03167(10) .02867(8) .02952(8) -.00102(12) .00921(6) -.00233(11) O1a .0438(18) .0297(15) .0323(13) -.0009(11) .0094(12) -.0035(10) O2a .050(2) .0319(14) .0345(15) -.0027(13) .0116(14) .0010(11) N1a .0300(18) .0298(17) .0329(15) .0020(14) .0041(13) .0007(14) N2a .043(3) .0332(17) .0349(17) -.0056(15) .0083(16) -.0039(14) N3a .041(3) .0305(16) .0396(18) -.0051(15) .0100(16) -.0004(14) C1a .029(3) .0336(19) .0307(19) .0011(16) .0046(17) .0002(15) C2a .042(3) .038(3) .035(3) .0045(19) .0097(19) -.0033(17) C3a .042(3) .046(2) .0387(19) -.001(3) .0155(17) -.002(3) C4a .045(3) .040(3) .041(3) -.0040(19) .013(2) .0042(18) C5a .032(3) .032(2) .033(2) .0022(17) .0045(18) .0017(16) C6a .031(3) .033(3) .0357(19) .0025(16) .0043(17) -.0030(15) C7a .049(3) .0311(19) .040(3) -.0089(18) .011(2) -.0040(16) C8a .047(3) .032(3) .054(3) -.0047(19) .015(3) .0003(19) C9a .065(4) .065(4) .057(3) .007(3) .009(3) .008(3) C10a .088(6) .091(5) .086(5) .024(4) .003(4) .018(4) C11a .064(5) .086(5) .127(7) .023(4) .013(5) .013(5) C12a .075(5) .052(4) .129(6) .008(3) .047(5) -.019(4) C13a .070(5) .038(3) .071(4) -.006(3) .026(3) -.006(3) C14a .055(4) .046(3) .032(3) -.008(3) .011(2) -.0083(18) C15a .057(4) .053(3) .030(2) -.013(3) .003(2) -.0055(18) C16a .085(5) .063(4) .044(3) -.026(3) .003(3) -.009(3) C17a .094(6) .115(6) .056(4) -.062(5) -.002(4) -.005(4) C18a .056(5) .162(8) .067(5) -.032(5) .002(4) .010(5) C19a .051(5) .155(8) .066(4) .016(5) .007(3) -.004(4) C20a .056(4) .077(4) .046(3) .004(4) .001(3) -.002(3) C21a .032(3) .0340(19) .036(2) -.0036(17) .0068(18) .0016(16) C22a .045(3) .036(3) .039(3) .0025(19) .004(2) .0047(18) C23a .053(4) .035(3) .045(3) .0023(19) .010(3) .0077(17) C24a .053(4) .043(3) .053(3) .001(2) .010(3) .0073(19) C25a .057(4) .059(3) .073(4) -.010(3) .022(3) .004(3) C26a .087(6) .078(4) .086(5) -.018(4) .034(4) .022(4) C27a .100(7) .114(6) .096(5) -.009(5) .009(5) .073(5) C28a .063(5) .094(5) .084(4) .006(4) .008(4) .054(4) C29a .055(4) .031(3) .049(3) -.0067(18) .014(3) -.0030(16) C30a .056(3) .028(3) .060(3) -.004(2) .018(3) -.0064(19) C31a .059(4) .039(3) .062(3) -.004(3) .019(3) -.001(3) C32a .063(4) .057(3) .100(4) -.012(3) .034(4) -.008(4) C33a .064(5) .056(4) .167(7) .015(3) .038(5) -.003(4) C34a .076(6) .044(3) .209(9) .019(3) .048(6) .026(4) C35a .074(5) .037(3) .135(6) .001(3) .043(4) .016(3) O1b .0368(18) .0372(14) .0413(15) -.0003(13) .0124(13) -.0086(12) O2b .0318(18) .0454(15) .0377(15) .0051(13) .0068(14) -.0078(12) N1b .032(3) .0374(17) .0289(16) -.0013(14) .0103(14) -.0019(13) N2b .043(3) .0344(17) .0336(17) .0059(15) .0127(16) -.0012(14) N3b .054(3) .101(4) .042(3) .040(3) -.004(2) -.020(3) C1b .040(3) .0305(19) .0317(19) -.0018(17) .0147(18) -.0023(16) C2b .052(4) .049(3) .051(3) -.015(3) .021(3) -.013(2) C3b .059(4) .071(4) .062(3) -.031(3) .027(3) -.024(3) C4b .035(3) .090(4) .049(3) -.015(3) .017(3) -.020(3) C5b .038(3) .052(3) .030(2) -.000(2) .0095(18) -.0037(17) C6b .042(3) .0294(19) .0296(19) -.0002(18) .0131(18) .0004(15) C7b .054(4) .045(3) .032(3) .004(3) .014(3) -.0076(18) C8b .063(4) .039(3) .047(3) .005(3) .009(3) -.0098(18) C9b .106(5) .042(3) .047(3) -.006(3) .011(3) -.003(3) C10b .136(7) .048(4) .064(4) -.003(4) .005(4) .007(3) C11b .128(7) .038(3) .095(5) -.007(4) -.004(5) .004(3) C12b .126(7) .041(3) .087(5) -.005(3) -.013(4) -.026(3) C13b .090(5) .048(3) .057(3) .007(3) -.003(3) -.013(3) C14b .047(3) .047(3) .038(3) .014(2) .012(2) .0010(18) C15b .046(3) .062(3) .040(3) .014(3) .014(3) .007(2) C16b .044(4) .096(4) .045(3) .013(3) .007(3) -.006(3) C17b .039(4) .173(8) .053(4) -.011(4) .017(3) -.020(5) C18b .071(6) .166(8) .062(4) -.030(5) .023(4) .023(5) C19b .110(7) .129(7) .123(7) .011(6) .047(6) .081(6) C20b .077(5) .090(5) .115(6) .027(4) .049(5) .045(4) C21b .037(3) .053(3) .036(2) .0090(19) .0127(19) -.0038(18) C22b .080(5) .120(6) .063(4) .063(5) -.016(3) -.040(4) C23b .071(6) .204(10) .051(4) .088(6) -.008(4) -.047(5) C24b .143(8) .177(9) .077(5) .106(7) -.025(5) -.062(5) C25b .191(16) .35(3) .054(7) .180(16) -.033(7) -.093(9) C26b .120(10) .46(4) .045(5) .151(15) .016(5) -.017(10) C27b .076(6) .341(17) .066(5) .041(8) .028(4) .003(7) C28b .055(5) .284(14) .045(4) .045(7) .005(4) -.032(6) C29b .033(6) .040(5) .045(5) -.000(4) -.000(4) -.003(4) C30b .038(3) .049(3) .042(3) .007(2) .001(2) -.0071(19) C31b .052(8) .059(6) .056(6) -.001(5) -.000(6) .006(5) C32b .122(13) .047(6) .046(6) .008(7) .003(7) .005(5) C33b .118(16) .058(8) .067(9) .031(9) -.026(9) -.010(7) C34b .041(11) .111(14) .099(15) .020(10) -.008(11) -.063(13) C35b .039(7) .056(6) .072(8) .006(5) .010(6) -.015(5) C29b' .059(8) .066(7) .049(6) .016(6) .012(5) -.003(5) C31b' .078(10) .084(9) .050(6) .028(7) .016(7) .010(6) C32b' .051(10) .138(17) .045(8) .054(10) -.001(7) .002(9) C33b' .040(9) .082(10) .072(8) .026(7) -.014(7) -.016(7) C34b' .053(8) .058(6) .087(8) -.000(6) .013(7) -.014(6) C35b' .053(8) .046(6) .079(8) -.003(5) .020(6) -.005(6) O1w .045(3) .0491(18) .065(2) -.0131(15) .0251(17) -.0051(16) O2w .037(3) .081(3) .0415(17) .0149(17) .0103(15) .0092(16) S1c .0953(11) .0394(6) .0381(6) .0023(8) .0065(6) .0058(6) O1c .065(3) .0492(18) .0496(18) -.0060(17) .0059(17) .0153(15) O2c .147(5) .052(3) .103(4) .032(3) .006(4) .001(3) O3c .106(4) .074(3) .060(3) -.003(3) -.015(3) .0013(19) C1c .205(10) .079(5) .052(4) -.052(6) .044(5) -.008(4) F1c .230(7) .161(5) .140(5) -.070(5) .133(5) -.071(4) F2c .216(6) .119(4) .099(3) -.086(4) .081(4) -.016(3) F3c .356(11) .204(6) .056(3) -.090(7) .009(4) .056(4) S1d .0376(9) .1516(17) .0710(10) -.0075(10) .0083(8) .0391(11) O1d .062(3) .134(5) .082(3) .012(3) .023(3) .026(3) O2d .052(4) .247(7) .108(4) -.032(4) .022(3) .059(5) O3d .076(4) .150(5) .103(4) -.026(4) .029(3) .007(4) C1d .083(7) .204(11) .098(7) -.037(7) .004(5) .075(7) F1d .161(7) .395(13) .067(4) .022(7) .010(4) .024(5) F2d .149(6) .181(6) .212(7) -.070(5) -.095(5) .119(6) F3d .062(3) .187(5) .141(4) -.032(3) -.023(3) .066(4) S1e .0629(10) .0636(8) .0524(7) .0117(7) .0184(7) -.0031(6) O1e .126(5) .087(3) .055(3) .015(3) .031(3) .013(2) O2e .237(8) .073(4) .198(7) -.034(4) .153(7) -.042(4) O3e .069(3) .121(4) .063(3) -.010(3) .001(2) .026(3) C1e .064(7) .275(16) .084(6) .001(8) -.012(5) -.025(8) F1e .115(7) .82(3) .200(9) .019(12) -.072(6) -.132(13) F2e .102(5) .291(9) .230(8) -.088(6) .093(5) -.083(7) F3e .180(8) .211(8) .342(12) .127(7) .153(9) .075(8) O1f .057(3) .059(2) .071(3) -.0145(18) .0182(19) -.0038(17) C1f .046(4) .062(4) .079(4) -.014(3) .021(3) -.007(3) C2f .085(6) .102(6) .104(5) -.009(5) .002(4) .007(5) C3f .069(6) .099(6) .145(7) -.022(4) .007(5) -.041(5) C4f .071(6) .140(7) .114(6) -.004(5) .036(5) .031(5) C5f .079(5) .069(4) .070(4) .001(4) .018(4) .009(3) O1g .131(10) .123(8) .123(8) -.006(7) .003(7) -.005(6) C1g .071(12) .134(17) .32(4) -.012(11) -.018(17) -.12(2) C2g .29(4) .79(8) .087(12) -.39(5) .088(17) -.10(3) C3g .107(14) .168(15) .101(10) -.035(11) -.005(9) .017(10) C4g .115(12) .104(10) .075(8) .003(8) -.012(7) -.043(7) C5g .30(3) .162(12) .36(3) -.013(13) .059(18) .171(15) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance Gd O1a . . 2.411(3) Gd O2a . . 2.485(3) Gd N1a . . 2.586(4) Gd O1b . . 2.377(3) Gd O2b . . 2.389(3) Gd N1b . . 2.592(3) Gd O1w . . 2.430(4) Gd O2w . . 2.409(4) Gd O1c . . 2.410(3) O1a C6a . . 1.253(5) O2a C21a . . 1.256(5) N1a C1a . . 1.329(5) N1a C5a . . 1.342(6) N2a C6a . . 1.330(5) N2a C7a . . 1.479(5) N2a C14a . . 1.480(5) N3a C21a . . 1.341(5) N3a C22a . . 1.468(6) N3a C29a . . 1.480(6) C1a C2a . . 1.390(6) C1a C6a . . 1.508(6) C2a C3a . . 1.388(7) C3a C4a . . 1.377(6) C4a C5a . . 1.395(7) C5a C21a . . 1.493(6) C7a C8a . . 1.508(7) C8a C9a . . 1.382(7) C8a C13a . . 1.395(8) C9a C10a . . 1.373(10) C10a C11a . . 1.369(12) C11a C12a . . 1.387(12) C12a C13a . . 1.386(9) C14a C15a . . 1.505(7) C15a C16a . . 1.387(7) C15a C20a . . 1.391(8) C16a C17a . . 1.387(11) C17a C18a . . 1.343(13) C18a C19a . . 1.404(13) C19a C20a . . 1.356(9) C22a C23a . . 1.511(7) C23a C24a . . 1.358(7) C23a C28a . . 1.394(8) C24a C25a . . 1.400(8) C25a C26a . . 1.365(8) C26a C27a . . 1.370(12) C27a C28a . . 1.391(11) C29a C30a . . 1.513(7) C30a C31a . . 1.397(7) C30a C35a . . 1.383(7) C31a C32a . . 1.369(8) C32a C33a . . 1.382(9) C33a C34a . . 1.373(11) C34a C35a . . 1.385(10) O1b C6b . . 1.249(5) O2b C21b . . 1.250(5) N1b C1b . . 1.344(5) N1b C5b . . 1.342(6) N2b C6b . . 1.349(6) N2b C7b . . 1.474(5) N2b C14b . . 1.466(6) N3b C21b . . 1.334(7) N3b C22b . . 1.463(8) N3b C29b . . 1.551(9) C1b C2b . . 1.386(6) C1b C6b . . 1.512(7) C2b C3b . . 1.385(8) C3b C4b . . 1.374(8) C4b C5b . . 1.385(7) C5b C21b . . 1.517(6) C7b C8b . . 1.520(6) C8b C9b . . 1.378(7) C8b C13b . . 1.388(7) C9b C10b . . 1.387(8) C10b C11b . . 1.361(9) C11b C12b . . 1.377(10) C12b C13b . . 1.390(8) C14b C15b . . 1.512(7) C15b C16b . . 1.369(8) C15b C20b . . 1.376(9) C16b C17b . . 1.382(9) C17b C18b . . 1.362(13) C18b C19b . . 1.336(13) C19b C20b . . 1.384(12) C22b C23b . . 1.467(10) C23b C24b . . 1.403(13) C23b C28b . . 1.355(17) C24b C25b . . 1.373(14) C25b C26b . . 1.33(3) C26b C27b . . 1.36(3) C27b C28b . . 1.385(12) C29b C30b . . 1.542(8) C30b C31b . . 1.340(9) C30b C35b . . 1.396(11) C31b C32b . . 1.401(12) C32b C33b . . 1.380(18) C33b C34b . . 1.387(16) C34b C35b . . 1.379(13) N3b C29b' . . 1.558(9) C29b' C30b . . 1.512(11) C30b C31b' . . 1.410(9) C30b C35b' . . 1.359(10) C31b' C32b' . . 1.378(14) C32b' C33b' . . 1.376(15) C33b' C34b' . . 1.377(14) C34b' C35b' . . 1.379(13) S1c O1c . . 1.443(4) S1c O2c . . 1.422(5) S1c O3c . . 1.431(5) S1c C1c . . 1.803(10) C1c F1c . . 1.308(11) C1c F2c . . 1.300(10) C1c F3c . . 1.311(9) S1d O1d . . 1.414(6) S1d O2d . . 1.409(6) S1d O3d . . 1.469(6) S1d C1d . . 1.786(9) C1d F1d . . 1.301(13) C1d F2d . . 1.316(14) C1d F3d . . 1.296(11) S1e O1e . . 1.431(5) S1e O2e . . 1.382(6) S1e O3e . . 1.440(5) S1e C1e . . 1.790(11) C1e F1e . . 1.301(14) C1e F2e . . 1.327(16) C1e F3e . . 1.225(19) O1f C1f . . 1.449(7) O1f C5f . . 1.400(7) C1f C2f . . 1.530(10) C1f C3f . . 1.510(10) C1f C4f . . 1.494(11) O1g C1g . . 1.403(16) O1g C5g . . 1.404(11) C1g C2g . . 1.59(3) C1g C3g . . 1.48(3) C1g C4g . . 1.50(2) O1g' C1g' . . 1.463(14) O1g' C5g . . 1.308(14) C1g' C2g' . . 1.378(10) C1g' C3g' . . 1.509(10) C1g' C4g' . . 1.604(10) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle O1a Gd O2a . . . 125.45(9) O1a Gd N1a . . . 63.48(9) O1a Gd O1b . . . 154.68(10) O1a Gd O2b . . . 76.18(10) O1a Gd N1b . . . 136.46(10) O1a Gd O1w . . . 79.68(11) O1a Gd O2w . . . 91.45(11) O1a Gd O1c . . . 78.97(9) O2a Gd N1a . . . 62.40(9) O2a Gd O1b . . . 74.94(10) O2a Gd O2b . . . 80.60(10) O2a Gd N1b . . . 65.37(9) O2a Gd O1w . . . 138.48(11) O2a Gd O2w . . . 76.06(11) O2a Gd O1c . . . 140.31(10) N1a Gd O1b . . . 131.14(9) N1a Gd O2b . . . 70.92(9) N1a Gd N1b . . . 114.24(10) N1a Gd O1w . . . 123.47(10) N1a Gd O2w . . . 69.47(11) N1a Gd O1c . . . 134.30(11) O1b Gd O2b . . . 125.89(9) O1b Gd N1b . . . 62.31(10) O1b Gd O1w . . . 75.06(11) O1b Gd O2w . . . 78.45(10) O1b Gd O1c . . . 93.76(10) O2b Gd N1b . . . 63.67(10) O2b Gd O1w . . . 140.79(10) O2b Gd O2w . . . 139.92(10) O2b Gd O1c . . . 75.76(11) N1b Gd O1w . . . 121.92(11) N1b Gd O2w . . . 130.13(11) N1b Gd O1c . . . 75.62(10) O1w Gd O2w . . . 70.33(11) O1w Gd O1c . . . 69.57(12) O2w Gd O1c . . . 139.82(12) Gd O1a C6a . . . 124.2(3) Gd O2a C21a . . . 123.2(3) Gd N1a C1a . . . 118.0(3) Gd N1a C5a . . . 119.3(3) C1a N1a C5a . . . 119.1(4) C6a N2a C7a . . . 116.9(3) C6a N2a C14a . . . 125.1(4) C7a N2a C14a . . . 117.5(3) C21a N3a C22a . . . 123.9(4) C21a N3a C29a . . . 119.0(4) C22a N3a C29a . . . 114.7(3) N1a C1a C2a . . . 122.8(4) N1a C1a C6a . . . 112.0(4) C2a C1a C6a . . . 124.5(4) C1a C2a C3a . . . 117.8(4) C2a C3a C4a . . . 119.8(4) C3a C4a C5a . . . 118.8(4) N1a C5a C4a . . . 121.5(4) N1a C5a C21a . . . 111.7(4) C4a C5a C21a . . . 126.4(4) O1a C6a N2a . . . 122.0(4) O1a C6a C1a . . . 116.8(3) N2a C6a C1a . . . 121.0(4) N2a C7a C8a . . . 110.5(4) C7a C8a C9a . . . 120.6(5) C7a C8a C13a . . . 120.6(4) C9a C8a C13a . . . 118.8(5) C8a C9a C10a . . . 121.1(6) C9a C10a C11a . . . 120.4(7) C10a C11a C12a . . . 119.6(7) C11a C12a C13a . . . 120.3(7) C8a C13a C12a . . . 119.8(6) N2a C14a C15a . . . 110.5(4) C14a C15a C16a . . . 121.3(5) C14a C15a C20a . . . 120.7(5) C16a C15a C20a . . . 118.0(5) C15a C16a C17a . . . 121.0(6) C16a C17a C18a . . . 120.0(7) C17a C18a C19a . . . 119.9(8) C18a C19a C20a . . . 120.2(7) C15a C20a C19a . . . 120.8(6) O2a C21a N3a . . . 122.1(4) O2a C21a C5a . . . 116.6(4) N3a C21a C5a . . . 121.2(4) N3a C22a C23a . . . 114.6(4) C22a C23a C24a . . . 123.6(4) C22a C23a C28a . . . 117.8(5) C24a C23a C28a . . . 118.5(5) C23a C24a C25a . . . 121.4(5) C24a C25a C26a . . . 119.8(6) C25a C26a C27a . . . 119.6(7) C26a C27a C28a . . . 120.7(7) C23a C28a C27a . . . 120.0(6) N3a C29a C30a . . . 112.1(4) C29a C30a C31a . . . 121.8(4) C29a C30a C35a . . . 119.9(5) C31a C30a C35a . . . 118.2(5) C30a C31a C32a . . . 120.9(5) C31a C32a C33a . . . 120.6(6) C32a C33a C34a . . . 119.0(7) C33a C34a C35a . . . 120.8(6) C30a C35a C34a . . . 120.4(6) Gd O1b C6b . . . 127.4(3) Gd O2b C21b . . . 123.6(3) Gd N1b C1b . . . 118.2(3) Gd N1b C5b . . . 117.5(3) C1b N1b C5b . . . 119.3(4) C6b N2b C7b . . . 126.0(4) C6b N2b C14b . . . 119.3(4) C7b N2b C14b . . . 114.5(4) C21b N3b C22b . . . 115.1(4) C21b N3b C29b . . . 119.8(5) C22b N3b C29b . . . 123.7(5) N1b C1b C2b . . . 121.1(5) N1b C1b C6b . . . 110.2(4) C2b C1b C6b . . . 128.4(4) C1b C2b C3b . . . 119.1(5) C2b C3b C4b . . . 119.8(5) C3b C4b C5b . . . 118.2(5) N1b C5b C4b . . . 122.4(5) N1b C5b C21b . . . 110.9(4) C4b C5b C21b . . . 126.0(5) O1b C6b N2b . . . 119.1(4) O1b C6b C1b . . . 117.6(4) N2b C6b C1b . . . 123.3(4) N2b C7b C8b . . . 113.7(4) C7b C8b C9b . . . 122.5(4) C7b C8b C13b . . . 118.7(4) C9b C8b C13b . . . 118.8(5) C8b C9b C10b . . . 120.9(5) C9b C10b C11b . . . 120.7(6) C10b C11b C12b . . . 118.9(6) C11b C12b C13b . . . 121.3(6) C8b C13b C12b . . . 119.4(5) N2b C14b C15b . . . 113.7(4) C14b C15b C16b . . . 120.9(5) C14b C15b C20b . . . 121.6(6) C16b C15b C20b . . . 117.5(6) C15b C16b C17b . . . 121.1(6) C16b C17b C18b . . . 120.1(7) C17b C18b C19b . . . 119.7(8) C18b C19b C20b . . . 120.8(8) C15b C20b C19b . . . 120.8(7) O2b C21b N3b . . . 120.8(4) O2b C21b C5b . . . 116.3(4) N3b C21b C5b . . . 122.8(4) N3b C22b C23b . . . 117.1(7) C22b C23b C24b . . . 119.1(9) C22b C23b C28b . . . 123.4(8) C24b C23b C28b . . . 117.4(8) C23b C24b C25b . . . 119.3(11) C24b C25b C26b . . . 124.5(13) C25b C26b C27b . . . 115.1(11) C26b C27b C28b . . . 124.2(14) C23b C28b C27b . . . 119.5(11) N3b C29b C30b . . . 108.1(5) C29b C30b C31b . . . 121.7(6) C29b C30b C35b . . . 117.3(5) C31b C30b C35b . . . 120.6(6) C30b C31b C32b . . . 120.2(8) C31b C32b C33b . . . 119.9(9) C32b C33b C34b . . . 119.7(9) C33b C34b C35b . . . 119.8(10) C30b C35b C34b . . . 119.8(8) C21b N3b C29b' . . . 120.7(5) C22b N3b C29b' . . . 109.6(6) N3b C29b' C30b . . . 109.2(6) C29b' C30b C31b' . . . 114.2(6) C29b' C30b C35b' . . . 126.2(6) C31b' C30b C35b' . . . 119.6(6) C30b C31b' C32b' . . . 119.6(8) C31b' C32b' C33b' . . . 120.0(9) C32b' C33b' C34b' . . . 120.2(9) C33b' C34b' C35b' . . . 120.2(9) C30b C35b' C34b' . . . 120.5(7) O1c S1c O2c . . . 113.8(3) O1c S1c O3c . . . 114.1(3) O1c S1c C1c . . . 102.7(4) O2c S1c O3c . . . 116.7(3) O2c S1c C1c . . . 103.9(4) O3c S1c C1c . . . 103.5(3) Gd O1c S1c . . . 154.2(3) S1c C1c F1c . . . 112.2(6) S1c C1c F2c . . . 111.9(5) S1c C1c F3c . . . 111.1(8) F1c C1c F2c . . . 108.4(9) F1c C1c F3c . . . 107.6(6) F2c C1c F3c . . . 105.4(7) O1d S1d O2d . . . 118.6(4) O1d S1d O3d . . . 112.0(4) O1d S1d C1d . . . 104.3(5) O2d S1d O3d . . . 113.0(4) O2d S1d C1d . . . 105.5(5) O3d S1d C1d . . . 101.3(4) S1d C1d F1d . . . 112.0(7) S1d C1d F2d . . . 113.4(8) S1d C1d F3d . . . 115.1(7) F1d C1d F2d . . . 102.4(9) F1d C1d F3d . . . 105.6(9) F2d C1d F3d . . . 107.4(8) O1e S1e O2e . . . 115.9(4) O1e S1e O3e . . . 111.3(3) O1e S1e C1e . . . 105.3(5) O2e S1e O3e . . . 115.3(4) O2e S1e C1e . . . 107.8(7) O3e S1e C1e . . . 99.3(4) S1e C1e F1e . . . 106.6(9) S1e C1e F2e . . . 111.3(9) S1e C1e F3e . . . 115.3(10) F1e C1e F2e . . . 104.3(12) F1e C1e F3e . . . 109.0(13) F2e C1e F3e . . . 109.7(10) C1f O1f C5f . . . 116.4(5) O1f C1f C2f . . . 103.6(5) O1f C1f C3f . . . 110.0(5) O1f C1f C4f . . . 112.5(5) C2f C1f C3f . . . 108.6(6) C2f C1f C4f . . . 112.4(6) C3f C1f C4f . . . 109.5(6) C1g O1g C5g . . . 108.7(9) O1g C1g C2g . . . 110.4(11) O1g C1g C3g . . . 111.1(12) O1g C1g C4g . . . 101.6(11) C2g C1g C3g . . . 107.5(13) C2g C1g C4g . . . 112.9(13) C3g C1g C4g . . . 113.4(11) C1g' O1g' C5g . . . 117.6(10) O1g' C1g' C2g' . . . 103.9(8) O1g' C1g' C3g' . . . 109.1(8) O1g' C1g' C4g' . . . 114.7(8) C2g' C1g' C3g' . . . 110.5(6) C2g' C1g' C4g' . . . 106.1(6) C3g' C1g' C4g' . . . 112.3(6) loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion C5a N1a C1a C2a . . . . 5.4(6) C5a N1a C1a C6a . . . . 177.0(4) C1a N1a C5a C4a . . . . -6.3(6) C1a N1a C5a C21a . . . . -179.5(4) C7a N2a C6a O1a . . . . -15.2(6) C7a N2a C6a C1a . . . . 160.5(4) C14a N2a C6a O1a . . . . 156.3(4) C14a N2a C6a C1a . . . . -28.0(7) C6a N2a C7a C8a . . . . -80.0(5) C14a N2a C7a C8a . . . . 107.9(4) C6a N2a C14a C15a . . . . -113.6(5) C7a N2a C14a C15a . . . . 57.8(5) C22a N3a C21a O2a . . . . -158.3(5) C22a N3a C21a C5a . . . . 22.9(7) C29a N3a C21a O2a . . . . 2.9(7) C29a N3a C21a C5a . . . . -175.9(4) C21a N3a C22a C23a . . . . -125.8(5) C29a N3a C22a C23a . . . . 72.2(5) C21a N3a C29a C30a . . . . -98.7(5) C22a N3a C29a C30a . . . . 64.2(5) N1a C1a C2a C3a . . . . -1.2(6) C6a C1a C2a C3a . . . . -171.7(4) N1a C1a C6a O1a . . . . -27.1(5) N1a C1a C6a N2a . . . . 157.0(4) C2a C1a C6a O1a . . . . 144.3(4) C2a C1a C6a N2a . . . . -31.7(6) C1a C2a C3a C4a . . . . -2.1(6) C2a C3a C4a C5a . . . . 1.2(6) C3a C4a C5a N1a . . . . 3.1(6) C3a C4a C5a C21a . . . . 175.2(4) N1a C5a C21a O2a . . . . 30.1(6) N1a C5a C21a N3a . . . . -151.0(4) C4a C5a C21a O2a . . . . -142.7(5) C4a C5a C21a N3a . . . . 36.2(7) N2a C7a C8a C9a . . . . 107.4(5) N2a C7a C8a C13a . . . . -73.6(5) C7a C8a C9a C10a . . . . 176.7(6) C13a C8a C9a C10a . . . . -2.3(8) C7a C8a C13a C12a . . . . -177.2(5) C9a C8a C13a C12a . . . . 1.8(8) C8a C9a C10a C11a . . . . .3(10) C9a C10a C11a C12a . . . . 2.2(11) C10a C11a C12a C13a . . . . -2.6(11) C11a C12a C13a C8a . . . . .6(9) N2a C14a C15a C16a . . . . -107.3(5) N2a C14a C15a C20a . . . . 73.5(5) C14a C15a C16a C17a . . . . -179.6(5) C20a C15a C16a C17a . . . . -.3(8) C14a C15a C20a C19a . . . . 179.5(5) C16a C15a C20a C19a . . . . .3(8) C15a C16a C17a C18a . . . . -.1(9) C16a C17a C18a C19a . . . . .6(11) C17a C18a C19a C20a . . . . -.7(11) C18a C19a C20a C15a . . . . .3(9) N3a C22a C23a C24a . . . . 28.6(6) N3a C22a C23a C28a . . . . -154.8(5) C22a C23a C24a C25a . . . . 176.4(5) C28a C23a C24a C25a . . . . -.2(7) C22a C23a C28a C27a . . . . -177.6(6) C24a C23a C28a C27a . . . . -.8(9) C23a C24a C25a C26a . . . . 1.3(8) C24a C25a C26a C27a . . . . -1.3(9) C25a C26a C27a C28a . . . . .3(11) C26a C27a C28a C23a . . . . .8(11) N3a C29a C30a C31a . . . . 66.9(6) N3a C29a C30a C35a . . . . -110.7(5) C29a C30a C31a C32a . . . . -179.5(5) C35a C30a C31a C32a . . . . -1.9(8) C29a C30a C35a C34a . . . . 177.7(6) C31a C30a C35a C34a . . . . .1(9) C30a C31a C32a C33a . . . . 1.5(9) C31a C32a C33a C34a . . . . .7(11) C32a C33a C34a C35a . . . . -2.5(13) C33a C34a C35a C30a . . . . 2.1(12) C5b N1b C1b C2b . . . . 4.0(6) C5b N1b C1b C6b . . . . 177.5(4) C1b N1b C5b C4b . . . . -2.3(6) C1b N1b C5b C21b . . . . -172.7(4) C7b N2b C6b O1b . . . . 171.5(4) C7b N2b C6b C1b . . . . -10.2(6) C14b N2b C6b O1b . . . . -4.4(5) C14b N2b C6b C1b . . . . 173.9(4) C6b N2b C7b C8b . . . . 100.8(5) C14b N2b C7b C8b . . . . -83.1(5) C6b N2b C14b C15b . . . . 103.4(5) C7b N2b C14b C15b . . . . -73.0(5) C22b N3b C21b O2b . . . . .5(7) C22b N3b C21b C5b . . . . -177.1(5) C29b N3b C21b O2b . . . . 167.4(5) C29b N3b C21b C5b . . . . -10.2(8) C21b N3b C22b C23b . . . . 72.0(7) C29b N3b C22b C23b . . . . -94.3(7) C21b N3b C29b C30b . . . . 155.2(5) C22b N3b C29b C30b . . . . -39.1(8) N1b C1b C2b C3b . . . . -3.3(6) C6b C1b C2b C3b . . . . -175.5(4) N1b C1b C6b O1b . . . . -15.2(5) N1b C1b C6b N2b . . . . 166.5(4) C2b C1b C6b O1b . . . . 157.7(4) C2b C1b C6b N2b . . . . -20.6(6) C1b C2b C3b C4b . . . . .7(7) C2b C3b C4b C5b . . . . .9(8) C3b C4b C5b N1b . . . . -.2(7) C3b C4b C5b C21b . . . . 168.7(5) N1b C5b C21b O2b . . . . 31.7(6) N1b C5b C21b N3b . . . . -150.7(5) C4b C5b C21b O2b . . . . -138.3(5) C4b C5b C21b N3b . . . . 39.4(7) N2b C7b C8b C9b . . . . -12.8(8) N2b C7b C8b C13b . . . . 168.7(5) C7b C8b C9b C10b . . . . -178.2(6) C13b C8b C9b C10b . . . . .3(10) C7b C8b C13b C12b . . . . 178.1(6) C9b C8b C13b C12b . . . . -.5(10) C8b C9b C10b C11b . . . . .1(11) C9b C10b C11b C12b . . . . -.3(12) C10b C11b C12b C13b . . . . .2(13) C11b C12b C13b C8b . . . . .3(12) N2b C14b C15b C16b . . . . 141.3(5) N2b C14b C15b C20b . . . . -40.1(7) C14b C15b C16b C17b . . . . 176.2(5) C20b C15b C16b C17b . . . . -2.4(8) C14b C15b C20b C19b . . . . -176.4(6) C16b C15b C20b C19b . . . . 2.2(9) C15b C16b C17b C18b . . . . 2.8(10) C16b C17b C18b C19b . . . . -2.8(11) C17b C18b C19b C20b . . . . 2.6(12) C18b C19b C20b C15b . . . . -2.4(12) N3b C22b C23b C24b . . . . -165.5(7) N3b C22b C23b C28b . . . . 18.1(11) C22b C23b C24b C25b . . . . -175.6(10) C28b C23b C24b C25b . . . . 1.0(15) C22b C23b C28b C27b . . . . 175.9(8) C24b C23b C28b C27b . . . . -.6(13) C23b C24b C25b C26b . . . . 0(3) C24b C25b C26b C27b . . . . -.0(19) C25b C26b C27b C28b . . . . 0(2) C26b C27b C28b C23b . . . . -.2(16) N3b C29b C30b C31b . . . . -57.6(8) N3b C29b C30b C35b . . . . 129.5(6) C29b C30b C31b C32b . . . . -172.9(7) C35b C30b C31b C32b . . . . -.3(10) C29b C30b C35b C34b . . . . 173.2(8) C31b C30b C35b C34b . . . . .2(11) C30b C31b C32b C33b . . . . .1(12) C31b C32b C33b C34b . . . . .1(14) C32b C33b C34b C35b . . . . -.2(16) C33b C34b C35b C30b . . . . .1(15) C29b' N3b C21b O2b . . . . -134.8(6) C29b' N3b C21b C5b . . . . 47.6(8) C21b N3b C29b' C30b . . . . -154.9(6) C22b N3b C29b' C30b . . . . 67.7(8) N3b C29b' C30b C31b' . . . . -153.5(6) N3b C29b' C30b C35b' . . . . 23.6(10) C29b' C30b C31b' C32b' . . . . 177.8(8) C35b' C30b C31b' C32b' . . . . .4(11) C29b' C30b C35b' C34b' . . . . -177.6(7) C31b' C30b C35b' C34b' . . . . -.6(10) C30b C31b' C32b' C33b' . . . . -.0(14) C31b' C32b' C33b' C34b' . . . . -.3(15) C32b' C33b' C34b' C35b' . . . . .1(15) C33b' C34b' C35b' C30b . . . . .3(12) O1c S1c C1c F1c . . . . -55.9(6) O1c S1c C1c F2c . . . . 66.2(6) O1c S1c C1c F3c . . . . -176.4(5) O2c S1c C1c F1c . . . . -174.7(6) O2c S1c C1c F2c . . . . -52.6(7) O2c S1c C1c F3c . . . . 64.9(6) O3c S1c C1c F1c . . . . 63.1(7) O3c S1c C1c F2c . . . . -174.9(6) O3c S1c C1c F3c . . . . -57.4(6) O1d S1d C1d F1d . . . . -66.9(9) O1d S1d C1d F2d . . . . 177.9(7) O1d S1d C1d F3d . . . . 53.7(9) O2d S1d C1d F1d . . . . 58.7(10) O2d S1d C1d F2d . . . . -56.5(9) O2d S1d C1d F3d . . . . 179.3(8) O3d S1d C1d F1d . . . . 176.7(9) O3d S1d C1d F2d . . . . 61.5(8) O3d S1d C1d F3d . . . . -62.7(9) O1e S1e C1e F1e . . . . 67.4(13) O1e S1e C1e F2e . . . . -179.5(8) O1e S1e C1e F3e . . . . -53.7(9) O2e S1e C1e F1e . . . . -56.9(14) O2e S1e C1e F2e . . . . 56.3(10) O2e S1e C1e F3e . . . . -178.0(9) O3e S1e C1e F1e . . . . -177.4(12) O3e S1e C1e F2e . . . . -64.3(10) O3e S1e C1e F3e . . . . 61.5(10) C5f O1f C1f C2f . . . . 173.6(5) C5f O1f C1f C3f . . . . -70.4(7) C5f O1f C1f C4f . . . . 52.0(7) C5g O1g C1g C2g . . . . 63.3(14) C5g O1g C1g C3g . . . . -55.9(13) C5g O1g C1g C4g . . . . -176.7(9) C5g O1g' C1g' C2g' . . . . -140.4(9) C5g O1g' C1g' C3g' . . . . 101.8(10) C5g O1g' C1g' C4g' . . . . -25.1(13) #===END======================================================= data_Amides-11 _database_code_CSD 213300 _audit_creation_date 2001-12-03 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record 2003-06-19 _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.0.1 _chemical_formula_moiety ; '[Tb (C21 H19 N3 O2)3]2 (C F3 SO3)6 (C3 H5 N)3 (H2 O)' ; _chemical_formula_sum 'C141 H131 F18 N21 O31 S6 Tb2' _chemical_formula_weight 3468.1 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,1/2+y,-z _cell_length_a 16.0103(7) _cell_length_b 28.0794(13) _cell_length_c 17.3614(7) _cell_angle_alpha 90.00000 _cell_angle_beta 93.889(5) _cell_angle_gamma 90.00000 _cell_volume 7787.0(6) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.479 _exptl_crystal_density_meas not_measured _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8002 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 25.9 _cell_measurement_temperature 200 _exptl_absorpt_coefficient_mu 1.08 _exptl_crystal_description plate _exptl_crystal_size_max .33 _exptl_crystal_size_mid .28 _exptl_crystal_size_min .078 _exptl_crystal_colour colorless _chemical_absolute_configuration ad _diffrn_measurement_device_type 'Stoe Ipds' _diffrn_measurement_method \f _diffrn_detector_area_resol_mean 6 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'XRED; Stoe & Cie, 1999' _exptl_absorpt_correction_T_min .7197 _exptl_absorpt_correction_T_max .9181 _diffrn_reflns_number 68845 _reflns_number_total 30394 _reflns_number_gt 21740 _diffrn_reflns_av_R_equivalents .038 _reflns_Friedel_coverage .977 _diffrn_reflns_theta_full 25.98 _diffrn_reflns_theta_max 25.98 _diffrn_measured_fraction_theta_full 1.0 _diffrn_measured_fraction_theta_max 1.0 _reflns_threshold_expression 'refl observed if Fo > 3.99 \s(Fo)' _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .041 _refine_ls_wR_factor_ref .042 _refine_ls_goodness_of_fit_ref 1.506 _refine_ls_number_reflns 21740 _refine_ls_number_parameters 1946 _refine_ls_weighting_scheme calc _refine_ls_weighting_details \w=1/[\s^2^(Fo)+0.0003(Fo^2^)] _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .0089 _refine_diff_density_max .87 _refine_diff_density_min -.657 _refine_ls_extinction_method none _refine_ls_abs_structure_details Flack_xabs_refined _refine_ls_abs_structure_Flack .069(12) _refine_special_details ; Hydrogen treatment: - Hydrogen atoms of the EtCN have been refined with restraints on bonds lengths and bond angles. - Other hydrogen atoms have been calculated. - Hydrogen atoms of the water molecule were not observed Disorders: - The fluorine atoms of the triflates k and l are disordered and have been refined with restraints. Definition of polar origin: y(Tb2) = fixed as a hard constraint ; _computing_data_collection 'EXPOSE (Stoe & Cie, 1999)' _computing_cell_refinement 'CELL (Stoe & Cie, 1999)' _computing_data_reduction 'XRED (Stoe & Cie, 1999)' _computing_structure_solution SIR97 _computing_structure_refinement xtal_CRYLSQ _computing_molecular_graphics xtal_gx3 _computing_publication_material xtal_CIFIO loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .002 .002 H Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 0 0 N Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .004 .003 O Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .008 .006 F Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .014 .01 S Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .11 .124 Tb Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 -.591 4.151 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type Tb1 .94139(4) .44374(3) .48053(4) .0301(4) 1.00000 Uani O1a .9972(6) .3919(4) .5775(5) .032(5) 1.00000 Uani O2a .8005(6) .4669(4) .4528(6) .044(6) 1.00000 Uani N1a .8351(7) .4039(4) .5611(6) .028(6) 1.00000 Uani N2a .9890(7) .3302(5) .6627(7) .041(7) 1.00000 Uani N3a .6610(7) .4667(5) .4708(8) .046(7) 1.00000 Uani C1a .8605(8) .3705(6) .6110(7) .030(7) 1.00000 Uani C2a .8042(9) .3458(6) .6528(8) .040(8) 1.00000 Uani C3a .7189(10) .3545(6) .6441(10) .048(9) 1.00000 Uani C4a .6951(9) .3912(6) .5900(9) .039(8) 1.00000 Uani C5a .7540(8) .4135(6) .5490(8) .034(7) 1.00000 Uani C6a .9540(8) .3632(6) .6181(7) .033(7) 1.00000 Uani C7a 1.0799(8) .3230(6) .6692(8) .039(8) 1.00000 Uani C8a 1.1122(9) .2984(6) .5965(9) .041(8) 1.00000 Uani C9a 1.1951(10) .3081(7) .5771(9) .055(9) 1.00000 Uani C10a 1.2268(13) .2831(9) .5148(12) .082(14) 1.00000 Uani C11a 1.1771(14) .2512(9) .4714(9) .074(11) 1.00000 Uani C12a 1.0968(13) .2438(8) .4915(10) .071(11) 1.00000 Uani C13a 1.0638(10) .2663(6) .5513(9) .049(8) 1.00000 Uani C14a .7389(9) .4508(6) .4893(8) .040(8) 1.00000 Uani C15a .6407(9) .5011(8) .4107(9) .057(9) 1.00000 Uani C16a .6408(10) .5531(8) .4411(11) .062(11) 1.00000 Uani C17a .5789(19) .5703(10) .482(3) .16(3) 1.00000 Uani C18a .581(3) .6177(14) .510(3) .20(4) 1.00000 Uani C19a .645(2) .6446(9) .500(3) .15(3) 1.00000 Uani C20a .7081(14) .6287(8) .4686(15) .085(14) 1.00000 Uani C21a .7074(14) .5830(10) .4421(14) .094(17) 1.00000 Uani O1b 1.0801(6) .4751(4) .4950(6) .043(6) 1.00000 Uani O2b .8941(6) .3732(4) .4121(6) .034(5) 1.00000 Uani N1b 1.0542(7) .3944(4) .4222(6) .031(6) 1.00000 Uani N2b 1.2213(8) .4718(6) .4827(8) .053(8) 1.00000 Uani N3b .9122(8) .3039(5) .3477(7) .042(7) 1.00000 Uani C1b 1.1332(8) .4092(6) .4252(9) .041(8) 1.00000 Uani C2b 1.1935(10) .3874(7) .3845(10) .052(10) 1.00000 Uani C3b 1.1705(11) .3470(7) .3426(11) .062(11) 1.00000 Uani C4b 1.0884(11) .3328(7) .3394(10) .051(10) 1.00000 Uani C5b 1.0330(8) .3568(6) .3795(8) .036(8) 1.00000 Uani C6b 1.1439(9) .4541(6) .4706(8) .043(8) 1.00000 Uani C7b 1.2363(10) .5196(6) .5210(9) .052(9) 1.00000 Uani C8b 1.2429(10) .5589(6) .4605(9) .046(9) 1.00000 Uani C9b 1.1725(11) .5817(7) .4296(10) .053(10) 1.00000 Uani C10b 1.1775(12) .6153(7) .3737(11) .062(11) 1.00000 Uani C11b 1.2535(13) .6273(7) .3468(11) .063(11) 1.00000 Uani C12b 1.3248(12) .6052(8) .3758(11) .068(12) 1.00000 Uani C13b 1.3194(11) .5689(8) .4314(10) .068(11) 1.00000 Uani C14b .9405(9) .3449(6) .3826(8) .035(4) 1.00000 Uiso C15b .8229(9) .2932(6) .3434(8) .042(8) 1.00000 Uani C16b .7900(10) .2755(6) .4198(9) .045(9) 1.00000 Uani C17b .8423(9) .2533(8) .4761(10) .059(10) 1.00000 Uani C18b .8116(13) .2382(7) .5441(10) .067(11) 1.00000 Uani C19b .7283(15) .2428(9) .5548(13) .088(14) 1.00000 Uani C20b .6771(13) .2650(9) .4996(14) .085(14) 1.00000 Uani C21b .7057(11) .2825(7) .4308(12) .066(11) 1.00000 Uani O1c .9227(5) .4951(4) .5872(5) .037(5) 1.00000 Uani O2c .9532(6) .4648(4) .3519(5) .033(5) 1.00000 Uani N1c .9392(6) .5322(5) .4508(6) .032(6) 1.00000 Uani N2c .8960(7) .5654(4) .6435(6) .044(6) 1.00000 Uani N3c .9917(6) .5151(4) .2584(5) .036(5) 1.00000 Uani C1c .9298(8) .5626(5) .5090(7) .034(7) 1.00000 Uani C2c .9305(10) .6128(5) .4943(7) .046(8) 1.00000 Uani C3c .9391(10) .6286(5) .4197(8) .046(8) 1.00000 Uani C4c .9500(9) .5956(6) .3631(8) .039(8) 1.00000 Uani C5c .9498(9) .5473(5) .3799(7) .033(7) 1.00000 Uani C6c .9162(9) .5393(5) .5841(7) .039(7) 1.00000 Uani C7c .8778(8) .5433(5) .7166(6) .044(7) 1.00000 Uani C8c .7937(8) .5182(5) .7156(8) .039(7) 1.00000 Uani C9c .7844(9) .4780(6) .7615(8) .044(8) 1.00000 Uani C10c .7077(12) .4579(6) .7648(9) .061(10) 1.00000 Uani C11c .6391(11) .4745(8) .7236(11) .068(12) 1.00000 Uani C12c .6480(10) .5151(8) .6785(11) .067(11) 1.00000 Uani C13c .7239(11) .5349(7) .6736(10) .056(9) 1.00000 Uani C14c .9656(7) .5064(5) .3264(6) .032(6) 1.00000 Uani C15c 1.0159(8) .4774(5) .2075(7) .040(7) 1.00000 Uani C16c 1.1068(8) .4645(5) .2137(7) .038(7) 1.00000 Uani C17c 1.1667(9) .4891(6) .2619(9) .051(9) 1.00000 Uani C18c 1.2495(11) .4771(9) .2596(12) .078(13) 1.00000 Uani C19c 1.2747(10) .4398(9) .2139(12) .081(13) 1.00000 Uani C20c 1.2173(12) .4164(9) .1655(12) .079(13) 1.00000 Uani C21c 1.1338(10) .4292(7) .1671(9) .057(10) 1.00000 Uani Tb2 .45144(4) .50000 .97681(4) .0279(3) 1.00000 Uani O1d .5935(5) .4738(3) .9898(5) .031(5) 1.00000 Uani O2d .3962(6) .5686(4) .9091(6) .037(5) 1.00000 Uani N1d .5547(7) .5506(5) .9112(7) .032(6) 1.00000 Uani N2d .7322(7) .4799(5) .9802(8) .042(7) 1.00000 Uani N3d .4067(7) .6357(5) .8392(7) .039(6) 1.00000 Uani C1d .6367(8) .5379(5) .9175(8) .031(7) 1.00000 Uani C2d .6963(8) .5643(6) .8782(10) .044(8) 1.00000 Uani C3d .6694(9) .6004(6) .8311(9) .045(9) 1.00000 Uani C4d .5866(9) .6144(6) .8252(9) .039(8) 1.00000 Uani C5d .5306(9) .5881(5) .8674(8) .031(7) 1.00000 Uani C6d .6536(7) .4942(6) .9651(8) .035(7) 1.00000 Uani C7d .7548(9) .4365(6) 1.0192(9) .048(8) 1.00000 Uani C8d .7597(8) .3962(5) .9627(8) .037(7) 1.00000 Uani C9d .6897(9) .3710(6) .9387(9) .046(8) 1.00000 Uani C10d .6932(11) .3333(7) .8842(10) .055(9) 1.00000 Uani C11d .7698(13) .3221(7) .8550(10) .062(11) 1.00000 Uani C12d .8407(12) .3485(8) .8808(12) .072(12) 1.00000 Uani C13d .8351(10) .3838(7) .9349(11) .056(9) 1.00000 Uani C14d .4389(8) .5977(5) .8704(7) .026(6) 1.00000 Uani C15d .3184(9) .6490(6) .8432(10) .050(9) 1.00000 Uani C16d .2974(9) .6668(6) .9204(9) .041(8) 1.00000 Uani C17d .3550(10) .6897(6) .9705(9) .050(9) 1.00000 Uani C18d .3314(12) .7082(8) 1.0404(10) .065(11) 1.00000 Uani C19d .2498(14) .7038(7) 1.0619(12) .071(12) 1.00000 Uani C20d .1945(12) .6810(7) 1.0130(14) .076(13) 1.00000 Uani C21d .2177(11) .6636(7) .9447(11) .062(11) 1.00000 Uani O1e .3105(5) .4737(4) .9542(5) .033(5) 1.00000 Uani O2e .5066(5) .5557(4) 1.0730(6) .039(5) 1.00000 Uani N1e .3469(6) .5392(5) 1.0558(7) .031(6) 1.00000 Uani N2e .1729(7) .4760(5) .9677(7) .035(6) 1.00000 Uani N3e .4965(8) .6132(5) 1.1594(8) .042(7) 1.00000 Uani C1e .2645(7) .5276(5) 1.0451(7) .025(7) 1.00000 Uani C2e .2036(8) .5505(6) 1.0853(8) .039(8) 1.00000 Uani C3e .2284(9) .5837(6) 1.1377(9) .044(8) 1.00000 Uani C4e .3130(9) .5975(6) 1.1518(9) .047(9) 1.00000 Uani C5e .3700(9) .5730(5) 1.1076(8) .034(7) 1.00000 Uani C6e .2494(7) .4899(5) .9844(7) .024(6) 1.00000 Uani C7e .1512(8) .4363(6) .9115(8) .042(8) 1.00000 Uani C8e .1567(9) .3900(6) .9478(8) .037(7) 1.00000 Uani C9e .2252(10) .3602(7) .9429(12) .055(10) 1.00000 Uani C10e .2312(11) .3181(8) .9814(14) .077(13) 1.00000 Uani C11e .1623(13) .3012(7) 1.0184(10) .068(11) 1.00000 Uani C12e .0911(12) .3291(7) 1.0233(9) .060(10) 1.00000 Uani C13e .0891(9) .3721(6) .9869(8) .049(9) 1.00000 Uani C14e .4635(8) .5802(5) 1.1119(8) .030(7) 1.00000 Uani C15e .5875(9) .6195(7) 1.1666(11) .054(10) 1.00000 Uani C16e .6275(9) .6404(6) 1.1024(9) .044(8) 1.00000 Uani C17e .5847(10) .6725(7) 1.0547(10) .054(10) 1.00000 Uani C18e .6229(13) .6945(7) .9921(11) .067(12) 1.00000 Uani C19e .7071(14) .6838(9) .9831(13) .079(15) 1.00000 Uani C20e .7479(13) .6518(10) 1.0289(14) .081(14) 1.00000 Uani C21e .7090(10) .6300(7) 1.0897(13) .075(12) 1.00000 Uani O1f .4478(6) .4714(4) .8456(6) .034(5) 1.00000 Uani O2f .4579(5) .4530(4) 1.0935(5) .034(5) 1.00000 Uani N1f .4534(6) .4109(4) .9628(6) .029(6) 1.00000 Uani N2f .3920(7) .4169(4) .7618(6) .047(6) 1.00000 Uani N3f .5008(7) .3876(4) 1.1600(6) .040(6) 1.00000 Uani C1f .4467(8) .3919(5) .8899(8) .033(7) 1.00000 Uani C2f .4563(9) .3437(5) .8758(9) .042(8) 1.00000 Uani C3f .4703(8) .3134(5) .9403(9) .042(8) 1.00000 Uani C4f .4756(8) .3326(5) 1.0138(8) .043(8) 1.00000 Uani C5f .4674(7) .3816(5) 1.0205(8) .039(7) 1.00000 Uani C6f .4281(8) .4302(5) .8298(7) .034(7) 1.00000 Uani C7f .3658(8) .4526(5) .7028(7) .050(7) 1.00000 Uani C8f .2790(9) .4725(6) .7154(8) .041(8) 1.00000 Uani C9f .2683(9) .5122(6) .7599(10) .049(9) 1.00000 Uani C10f .1909(11) .5309(8) .7685(13) .070(12) 1.00000 Uani C11f .1208(10) .5096(8) .7340(11) .062(11) 1.00000 Uani C12f .1295(12) .4699(9) .6890(12) .071(12) 1.00000 Uani C13f .2086(11) .4506(7) .6828(8) .053(9) 1.00000 Uani C14f .4738(8) .4104(5) 1.0963(7) .033(7) 1.00000 Uani C15f .5210(9) .4142(6) 1.2325(7) .055(8) 1.00000 Uani C16f .6086(9) .4333(6) 1.2326(8) .042(8) 1.00000 Uani C17f .6769(10) .4097(7) 1.2695(9) .055(9) 1.00000 Uani C18f .7572(11) .4257(8) 1.2665(12) .066(11) 1.00000 Uani C19f .7723(11) .4680(8) 1.2269(12) .066(12) 1.00000 Uani C20f .7061(10) .4930(8) 1.1922(11) .059(10) 1.00000 Uani C21f .6255(9) .4776(6) 1.1966(9) .042(8) 1.00000 Uani S1g 1.0298(4) .18383(17) .2708(3) .076(3) 1.00000 Uani O1g 1.0891(14) .1674(5) .3379(7) .122(12) 1.00000 Uani O2g .9861(10) .1447(5) .2300(8) .092(9) 1.00000 Uani O3g .9891(10) .2241(5) .2895(10) .113(11) 1.00000 Uani C1g 1.1086(14) .2039(8) .2040(17) .095(16) 1.00000 Uani F1g 1.1590(9) .1730(5) .1895(8) .119(10) 1.00000 Uani F2g 1.1490(10) .2414(5) .2362(9) .147(12) 1.00000 Uani F3g 1.0648(13) .2157(7) .1383(8) .161(13) 1.00000 Uani S1h .4420(3) .4236(3) .4823(4) .079(4) 1.00000 Uani O1h .4280(18) .4477(9) .4146(11) .21(2) 1.00000 Uani O2h .3620(9) .4124(12) .5210(13) .24(3) 1.00000 Uani O3h .5048(8) .4401(6) .5380(7) .080(8) 1.00000 Uani C1h .4732(16) .3669(16) .4571(17) .15(3) 1.00000 Uani F1h .4149(10) .3492(7) .4010(12) .143(13) 1.00000 Uani F2h .4693(16) .3352(7) .5111(14) .22(3) 1.00000 Uani F3h .5414(9) .3701(7) .4230(9) .131(12) 1.00000 Uani S1i .94258(19) .53181(15) -.0098(2) .0372(17) 1.00000 Uani O1i 1.0145(5) .5058(5) .0175(5) .049(6) 1.00000 Uani O2i .8983(6) .5546(4) .0506(5) .059(6) 1.00000 Uani O3i .8901(6) .5096(5) -.0679(6) .060(6) 1.00000 Uani C1i .9831(10) .5812(5) -.0605(8) .049(8) 1.00000 Uani F1i 1.0300(9) .6085(4) -.0123(7) .108(9) 1.00000 Uani F2i .9240(9) .6075(5) -.0949(7) .106(9) 1.00000 Uani F3i 1.0331(7) .5678(5) -.1139(7) .097(8) 1.00000 Uani S1j 1.0477(3) .71735(14) .22645(19) .0362(17) 1.00000 Uani O2j 1.0938(7) .7597(5) .2467(6) .056(7) 1.00000 Uani O1j .9867(7) .7046(5) .2803(7) .058(7) 1.00000 Uani O3j 1.0972(6) .6791(4) .1992(6) .051(6) 1.00000 Uani C1j .9858(9) .7359(5) .1423(8) .051(8) 1.00000 Uani F1j .9382(7) .7735(5) .1550(6) .088(7) 1.00000 Uani F2j 1.0333(6) .7488(5) .0853(4) .080(6) 1.00000 Uani F3j .9356(7) .7004(5) .1135(6) .092(7) 1.00000 Uani S1k .5087(4) .25694(19) .2319(3) .082(4) 1.00000 Uani O1k .5354(12) .2128(6) .2512(9) .119(12) 1.00000 Uani O2k .4970(13) .2632(10) .1559(10) .21(3) 1.00000 Uani O3k .5447(12) .2951(7) .2648(18) .20(3) 1.00000 Uani C1k .4011(12) .2599(6) .2679(14) .22(4) 1.00000 Uani F1k .3994(19) .2443(14) .3348(18) .137(11) .50000 Uiso F2k .3496(14) .2297(8) .2078(14) .098(7) .50000 Uiso F3k .3718(19) .2967(13) .271(2) .141(12) .50000 Uiso F1k' .425(4) .269(3) .342(4) .43(7) .50000 Uiso F2k' .361(3) .2207(15) .264(3) .178(17) .50000 Uiso F3k' .361(3) .3003(13) .227(3) .156(14) .50000 Uiso S1l .5543(3) .22886(14) .7451(3) .047(2) 1.00000 Uani O1l .5810(9) .1816(4) .7457(8) .072(8) 1.00000 Uani O2l .4996(9) .2391(5) .8031(7) .088(9) 1.00000 Uani O3l .6175(11) .2625(6) .7317(9) .124(12) 1.00000 Uani C1l .4856(10) .2340(7) .6568(9) .14(3) 1.00000 Uani F1l .4310(17) .2603(11) .6511(13) .110(8) .50000 Uiso F2l .5209(12) .2381(8) .6011(11) .083(7) .50000 Uiso F3l .4308(15) .1845(10) .6581(14) .087(7) .50000 Uiso F1l' .481(2) .2919(12) .6623(17) .150(11) .50000 Uiso F2l' .5258(12) .2125(8) .5928(11) .063(5) .50000 Uiso F3l' .4161(16) .2209(11) .6653(14) .111(8) .50000 Uiso N1m .9233(14) .3619(8) .1624(13) .115(7) 1.00000 Uiso C1m .8809(12) .3305(7) .1341(10) .071(5) 1.00000 Uiso C2m .8239(12) .2965(8) .1038(12) .092(6) 1.00000 Uiso C3m .7366(12) .3006(8) .1241(11) .083(6) 1.00000 Uiso N1n .588(2) .0882(12) .3538(17) .170(11) 1.00000 Uiso C1n .667(2) .1134(12) .3630(17) .138(10) 1.00000 Uiso C2n .7308(14) .1486(9) .3883(14) .104(7) 1.00000 Uiso C3n .8085(17) .1373(10) .3675(15) .140(10) 1.00000 Uiso N1o .2957(9) .3243(6) .7564(8) .073(4) 1.00000 Uiso C1o .2823(10) .2855(6) .7739(8) .060(4) 1.00000 Uiso C2o .2695(10) .2375(6) .7977(9) .064(5) 1.00000 Uiso C3o .2313(10) .2073(7) .7311(9) .066(5) 1.00000 Uiso O1w .0095(10) .5944(4) .1725(6) .090(8) 1.00000 Uani H2a .82492 .32221 .68962 .05000 1.00000 Uiso H3a .67783 .33732 .67392 .05000 1.00000 Uiso H4a .63660 .40070 .58281 .05000 1.00000 Uiso H02a .95323 .30974 .69282 .05000 1.00000 Uiso H71a 1.10742 .35391 .67558 .05000 1.00000 Uiso H72a 1.09465 .30288 .71408 .05000 1.00000 Uiso H9a 1.23080 .33049 .60697 .05000 1.00000 Uiso H10a 1.28330 .28870 .49979 .05000 1.00000 Uiso H11a 1.20062 .23540 .42771 .05000 1.00000 Uiso H12a 1.06247 .22077 .46135 .05000 1.00000 Uiso H13a 1.00298 .26115 .56121 .05000 1.00000 Uiso H03a .61530 .45423 .50099 .05000 1.00000 Uiso H151a .68148 .49729 .37221 .05000 1.00000 Uiso H152a .58441 .49284 .38776 .05000 1.00000 Uiso H17a .52865 .54986 .49272 .05000 1.00000 Uiso H18a .53521 .63233 .54037 .05000 1.00000 Uiso H19a .64095 .67851 .51084 .05000 1.00000 Uiso H20a .75707 .64924 .46683 .05000 1.00000 Uiso H21a .75914 .57018 .42103 .05000 1.00000 Uiso H2b 1.25041 .39993 .38449 .05000 1.00000 Uiso H3b 1.21309 .32792 .31811 .05000 1.00000 Uiso H4b 1.07014 .30463 .30711 .05000 1.00000 Uiso H02b 1.26926 .45235 .46621 .05000 1.00000 Uiso H71b 1.19039 .52624 .55331 .05000 1.00000 Uiso H72b 1.28931 .51800 .55365 .05000 1.00000 Uiso H9b 1.11778 .57443 .45067 .05000 1.00000 Uiso H10b 1.12614 .63131 .35177 .05000 1.00000 Uiso H11b 1.25678 .65143 .30664 .05000 1.00000 Uiso H12b 1.38027 .61423 .35867 .05000 1.00000 Uiso H13b 1.37047 .55253 .45257 .05000 1.00000 Uiso H03b .95044 .28273 .32427 .05000 1.00000 Uiso H151b .79264 .32202 .32836 .05000 1.00000 Uiso H152b .81337 .26838 .30504 .05000 1.00000 Uiso H17b .90181 .24812 .46578 .05000 1.00000 Uiso H18b .85064 .22436 .58565 .05000 1.00000 Uiso H19b .70274 .22891 .59971 .05000 1.00000 Uiso H20b .61677 .27018 .50827 .05000 1.00000 Uiso H21b .66881 .29859 .39290 .05000 1.00000 Uiso H2c .92611 .63605 .53672 .05000 1.00000 Uiso H3c .93752 .66253 .40736 .05000 1.00000 Uiso H4c .95721 .60637 .30971 .05000 1.00000 Uiso H02c .89290 .59992 .63818 .05000 1.00000 Uiso H71c .92210 .52072 .73121 .05000 1.00000 Uiso H72c .87781 .56898 .75572 .05000 1.00000 Uiso H9c .83334 .46520 .79159 .05000 1.00000 Uiso H10c .70182 .42934 .79784 .05000 1.00000 Uiso H11c .58442 .45931 .72722 .05000 1.00000 Uiso H12c .59962 .52979 .64824 .05000 1.00000 Uiso H13c .73076 .56185 .63916 .05000 1.00000 Uiso H03c .99608 .54801 .24139 .05000 1.00000 Uiso H151c .98362 .44890 .21928 .05000 1.00000 Uiso H152c 1.00060 .48758 .15449 .05000 1.00000 Uiso H17c 1.14926 .51427 .29495 .05000 1.00000 Uiso H18c 1.29113 .49515 .29159 .05000 1.00000 Uiso H19c 1.33387 .42972 .21803 .05000 1.00000 Uiso H20c 1.23354 .39161 .12900 .05000 1.00000 Uiso H21c 1.09110 .41277 .13384 .05000 1.00000 Uiso H2d .75650 .55540 .88701 .05000 1.00000 Uiso H3d .71029 .61669 .80025 .05000 1.00000 Uiso H4d .56624 .64094 .79159 .05000 1.00000 Uiso H02d .77818 .49976 .96316 .05000 1.00000 Uiso H71d .80957 .43989 1.04862 .05000 1.00000 Uiso H72d .71250 .42868 1.05638 .05000 1.00000 Uiso H9d .63564 .37878 .95947 .05000 1.00000 Uiso H10d .64168 .31503 .86693 .05000 1.00000 Uiso H11d .77289 .29599 .81580 .05000 1.00000 Uiso H12d .89609 .34096 .86027 .05000 1.00000 Uiso H13d .88649 .40226 .95185 .05000 1.00000 Uiso H03d .44465 .65827 .81318 .05000 1.00000 Uiso H151d .30326 .67401 .80306 .05000 1.00000 Uiso H152d .28331 .62071 .82878 .05000 1.00000 Uiso H17d .41557 .69271 .95773 .05000 1.00000 Uiso H18d .37259 .72442 1.07602 .05000 1.00000 Uiso H19d .23500 .71656 1.11274 .05000 1.00000 Uiso H20d .13676 .67687 1.02948 .05000 1.00000 Uiso H21d .17278 .64827 .90767 .05000 1.00000 Uiso H2e .14347 .54215 1.07591 .05000 1.00000 Uiso H3e .18558 .60054 1.16659 .05000 1.00000 Uiso H4e .33172 .62322 1.18988 .05000 1.00000 Uiso H02e .12730 .49272 .99110 .05000 1.00000 Uiso H71e .09425 .43993 .88742 .05000 1.00000 Uiso H72e .19071 .43587 .86943 .05000 1.00000 Uiso H9e .27266 .36975 .91249 .05000 1.00000 Uiso H10e .28361 .29883 .98359 .05000 1.00000 Uiso H11e .16456 .26844 1.04092 .05000 1.00000 Uiso H12e .04446 .31847 1.05161 .05000 1.00000 Uiso H13e .03824 .39201 .98915 .05000 1.00000 Uiso H03e .45985 .63366 1.18886 .05000 1.00000 Uiso H151e .60163 .63965 1.21303 .05000 1.00000 Uiso H152e .61313 .58771 1.17732 .05000 1.00000 Uiso H17e .52789 .68217 1.06674 .05000 1.00000 Uiso H18e .58905 .71704 .95468 .05000 1.00000 Uiso H19e .74040 .70167 .94494 .05000 1.00000 Uiso H20e .80753 .64305 1.01970 .05000 1.00000 Uiso H21e .74096 .60565 1.12425 .05000 1.00000 Uiso H2f .45362 .33164 .82177 .05000 1.00000 Uiso H3f .47673 .27820 .93325 .05000 1.00000 Uiso H4f .48614 .31305 1.06047 .05000 1.00000 Uiso H02f .38204 .38299 .75092 .05000 1.00000 Uiso H71f .40661 .47944 .70598 .05000 1.00000 Uiso H72f .36536 .43863 .65145 .05000 1.00000 Uiso H9f .31632 .52940 .78708 .05000 1.00000 Uiso H10f .18364 .55956 .80110 .05000 1.00000 Uiso H11f .06460 .52389 .74094 .05000 1.00000 Uiso H12f .07967 .45267 .66124 .05000 1.00000 Uiso H13f .21536 .42000 .65369 .05000 1.00000 Uiso H03f .50822 .35234 1.15880 .05000 1.00000 Uiso H151f .48173 .44111 1.23632 .05000 1.00000 Uiso H152f .51651 .39352 1.27784 .05000 1.00000 Uiso H17f .66679 .37871 1.29859 .05000 1.00000 Uiso H18f .80554 .40977 1.29208 .05000 1.00000 Uiso H19f .83041 .48072 1.22284 .05000 1.00000 Uiso H20f .71516 .52162 1.16235 .05000 1.00000 Uiso H21f .57899 .49627 1.17565 .05000 1.00000 Uiso H21n .715(4) .1829(13) .362(4) .05000 1.00000 Uiso H22n .733(5) .152(3) .4509(18) .05000 1.00000 Uiso H31n .855(2) .152(3) .409(4) .05000 1.00000 Uiso H32n .815(3) .0986(13) .366(5) .05000 1.00000 Uiso H33n .817(4) .152(3) .310(3) .05000 1.00000 Uiso H21m .836(4) .289(3) .044(2) .05000 1.00000 Uiso H22m .831(4) .2639(14) .137(4) .05000 1.00000 Uiso H31m .701(2) .2699(17) .101(4) .05000 1.00000 Uiso H32m .735(2) .301(3) .1867(17) .05000 1.00000 Uiso H33m .709(3) .3332(16) .100(4) .05000 1.00000 Uiso H21o .215(4) .2357(11) .831(5) .05000 1.00000 Uiso H22o .324(3) .2254(14) .833(4) .05000 1.00000 Uiso H31o .172(3) .2228(17) .710(3) .05000 1.00000 Uiso H32o .273(3) .207(3) .685(3) .05000 1.00000 Uiso H33o .221(5) .1711(11) .7514(19) .05000 1.00000 Uiso loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Tb1 .0372(4) .0270(4) .0264(3) -.0020(4) .0032(3) .0026(4) O1a .034(5) .030(6) .032(5) -.003(4) -.001(4) .017(4) O2a .044(6) .052(7) .035(5) .001(5) .002(5) .005(5) N1a .041(7) .021(6) .022(5) -.000(5) .004(5) -.007(5) N2a .036(6) .051(9) .036(7) .004(6) .002(5) .006(6) N3a .032(7) .045(8) .058(8) .015(6) -.004(6) .006(7) C1a .027(7) .038(9) .026(7) .002(6) .002(5) -.005(6) C2a .045(9) .030(8) .045(8) .002(7) .006(7) .009(7) C3a .047(9) .044(9) .054(9) .005(8) .011(7) .023(8) C4a .029(7) .035(9) .056(9) .002(7) .018(7) .002(7) C5a .033(8) .032(8) .036(7) .002(6) -.004(6) .003(6) C6a .032(7) .046(9) .022(6) .007(7) .005(6) .001(6) C7a .035(8) .047(10) .036(7) .008(7) .005(6) .012(7) C8a .043(8) .036(8) .043(8) .001(7) -.000(6) .000(7) C9a .054(9) .070(12) .040(8) -.003(8) .012(7) .008(7) C10a .074(13) .106(18) .069(12) .030(13) .031(10) .029(12) C11a .110(15) .064(11) .050(8) .038(14) .023(9) -.003(11) C12a .104(13) .044(11) .066(10) .000(11) .009(9) .004(9) C13a .063(9) .036(8) .049(8) .002(7) .009(7) .000(7) C14a .047(8) .041(9) .032(7) .002(8) .003(6) -.011(7) C15a .058(9) .064(11) .044(8) .014(10) -.020(7) .005(9) C16a .032(8) .069(13) .085(12) .026(9) -.007(8) .019(10) C17a .11(3) .065(17) .32(5) .002(15) .06(3) -.00(3) C18a .11(3) .12(3) .38(6) .00(3) .09(3) -.09(4) C19a .11(3) .040(13) .32(5) .003(14) .04(3) .000(19) C20a .080(15) .044(11) .132(18) -.004(11) .013(13) -.003(12) C21a .077(14) .10(2) .109(18) .004(14) .026(13) -.001(15) O1b .036(5) .046(6) .046(6) -.008(5) -.002(5) -.008(5) O2b .033(5) .027(6) .042(5) -.002(4) -.002(4) -.002(5) N1b .037(6) .020(6) .035(6) -.004(5) -.010(5) -.004(5) N2b .044(8) .052(8) .060(8) -.013(7) -.014(6) .009(7) N3b .043(7) .030(7) .055(8) -.008(6) .004(6) .004(6) C1b .020(7) .051(10) .051(9) -.002(7) -.002(6) .016(8) C2b .036(9) .056(11) .065(10) -.008(8) .007(8) .002(9) C3b .054(10) .051(11) .083(12) .009(9) .018(9) .002(10) C4b .059(10) .033(9) .062(10) -.008(8) .011(8) -.002(8) C5b .031(7) .043(9) .035(7) .004(7) .011(6) .016(7) C6b .046(9) .040(9) .040(8) -.014(8) -.010(7) .006(7) C7b .056(9) .052(10) .044(8) -.022(8) -.020(7) .000(7) C8b .057(10) .043(9) .038(8) -.016(8) -.005(7) -.006(7) C9b .057(10) .048(10) .052(9) -.013(8) -.006(8) .010(8) C10b .073(12) .052(11) .061(10) -.012(10) -.003(9) .004(9) C11b .089(13) .047(11) .057(10) -.012(10) .027(10) .002(8) C12b .073(12) .062(12) .070(12) -.027(10) .020(10) .006(10) C13b .058(10) .081(14) .064(10) -.024(10) .002(8) .014(10) C15b .054(9) .036(9) .035(8) -.007(7) -.011(6) -.005(7) C16b .056(9) .029(8) .053(9) -.016(7) .018(8) -.015(7) C17b .041(8) .061(11) .078(11) .014(10) .014(7) .008(11) C18b .086(13) .048(12) .064(10) -.015(10) -.000(9) .013(9) C19b .115(16) .050(13) .106(15) -.003(12) .072(13) .017(12) C20b .063(11) .078(16) .121(17) .012(10) .044(11) .016(13) C21b .050(10) .044(10) .104(14) .009(8) .012(9) .029(10) O1c .050(5) .037(6) .026(4) .002(5) .004(4) .002(4) O2c .056(6) .034(5) .008(4) -.000(5) .003(4) .006(4) N1c .032(6) .037(7) .025(5) .004(5) .002(4) .004(5) N2c .057(7) .042(6) .036(5) -.009(6) .015(5) -.001(5) N3c .048(6) .029(5) .031(5) .000(5) .005(4) -.000(4) C1c .040(7) .024(7) .041(7) -.010(6) .017(6) -.006(6) C2c .071(10) .034(7) .036(7) -.001(7) .019(7) -.007(6) C3c .068(10) .025(7) .047(8) -.009(7) .007(7) .004(6) C4c .044(8) .049(9) .024(6) .006(7) .006(6) -.000(6) C5c .043(8) .030(8) .025(7) -.002(6) -.000(6) .010(6) C6c .057(9) .024(7) .037(7) -.001(6) .010(6) -.016(5) C7c .049(8) .057(8) .025(6) -.004(7) .008(5) -.009(6) C8c .040(8) .042(8) .035(7) .001(6) .006(6) .000(6) C9c .051(9) .045(8) .035(7) .001(7) -.002(6) -.005(6) C10c .079(12) .054(10) .053(9) -.008(10) .027(9) -.000(8) C11c .048(10) .081(14) .080(12) -.018(10) .028(10) -.026(11) C12c .038(9) .088(15) .074(11) .011(9) -.010(8) -.010(10) C13c .060(10) .056(10) .053(9) .009(8) -.005(8) .004(8) C14c .032(6) .044(8) .021(5) -.008(7) .004(5) .004(6) C15c .048(7) .039(7) .033(6) -.005(6) .004(5) -.004(5) C16c .040(7) .041(8) .036(7) -.006(6) .007(6) .002(6) C17c .050(9) .057(11) .045(8) -.011(8) .006(7) -.003(7) C18c .050(11) .109(18) .073(12) -.024(11) -.007(9) -.001(12) C19c .041(9) .114(17) .090(13) .021(11) .018(9) .016(14) C20c .052(11) .110(17) .077(13) .007(11) .022(10) -.024(12) C21c .047(9) .082(13) .043(8) .004(8) .004(7) -.022(8) Tb2 .0231(3) .0250(4) .0359(4) .0010(4) .0035(3) -.0011(4) O1d .026(5) .023(5) .044(5) .011(4) .012(4) -.003(4) O2d .033(5) .031(6) .046(6) .005(5) .002(4) .011(5) N1d .028(6) .033(7) .035(6) .001(5) .011(5) -.014(6) N2d .021(6) .057(9) .048(7) .004(6) -.000(5) -.012(6) N3d .040(7) .031(7) .045(7) .004(6) .006(5) .008(6) C1d .034(7) .025(7) .034(7) -.001(6) .005(6) -.011(6) C2d .026(7) .038(9) .069(10) -.013(6) .009(7) -.025(8) C3d .043(9) .043(9) .055(9) -.008(7) .029(7) .007(7) C4d .044(8) .029(8) .047(8) -.005(7) .012(6) .010(6) C5d .040(8) .011(7) .042(8) -.001(6) -.001(6) .006(6) C6d .015(6) .042(9) .048(8) -.002(7) .005(5) -.013(7) C7d .037(7) .054(10) .052(8) -.005(7) -.000(6) .004(7) C8d .034(7) .035(8) .044(8) .007(6) .009(6) .001(6) C9d .043(9) .038(9) .056(9) .014(7) .009(7) .003(7) C10d .065(10) .043(10) .057(9) -.003(8) .014(8) .008(8) C11d .092(13) .042(10) .054(10) .021(10) .020(9) .001(8) C12d .062(11) .077(13) .082(12) .013(10) .029(10) -.006(10) C13d .036(8) .060(10) .074(11) .008(8) .008(7) -.014(9) C14d .036(7) .019(6) .022(6) .004(5) .005(5) .005(5) C15d .036(8) .043(10) .071(11) .010(7) .005(8) .002(9) C16d .030(7) .030(8) .061(10) .006(6) -.005(7) -.006(7) C17d .052(9) .050(11) .048(9) .019(8) -.005(7) .009(8) C18d .070(11) .073(13) .054(10) -.001(10) .008(8) -.011(10) C19d .101(15) .041(10) .073(12) .009(11) .026(11) -.008(9) C20d .064(12) .044(11) .126(18) -.000(10) .043(12) -.011(12) C21d .051(10) .051(11) .084(12) -.007(9) .015(9) -.012(9) O1e .022(4) .034(6) .043(5) -.009(4) -.002(4) -.010(5) O2e .021(5) .040(6) .056(6) -.010(5) -.006(4) -.007(5) N1e .017(5) .032(7) .045(7) .003(5) .003(5) -.004(6) N2e .029(6) .035(7) .041(7) .000(5) -.001(5) -.000(6) N3e .035(7) .031(7) .059(8) -.006(6) .004(6) -.024(7) C1e .018(6) .028(8) .030(7) .002(6) .008(5) .014(6) C2e .031(7) .049(10) .038(8) -.002(7) .001(6) -.005(7) C3e .034(8) .049(9) .052(9) .006(7) .019(7) -.011(8) C4e .040(8) .049(10) .054(9) -.011(8) .018(7) -.012(8) C5e .044(8) .017(7) .041(8) .004(6) .014(6) -.008(6) C6e .015(6) .029(8) .028(6) -.005(5) .002(5) -.006(6) C7e .031(7) .046(10) .048(8) .005(7) -.007(6) -.023(7) C8e .039(8) .032(8) .040(7) -.013(6) -.001(6) -.013(6) C9e .035(8) .040(10) .093(13) -.002(7) .015(8) -.004(9) C10e .043(10) .068(13) .120(16) .002(9) .016(10) -.002(12) C11e .090(14) .052(11) .062(10) -.015(10) .003(9) -.001(8) C12e .077(11) .057(11) .049(8) -.037(10) .017(8) -.015(8) C13e .037(8) .059(11) .051(8) -.005(8) .008(6) -.008(8) C14e .032(7) .019(7) .040(7) .010(6) .005(6) -.014(6) C15e .030(8) .053(11) .079(12) -.007(8) -.000(8) -.020(9) C16e .039(8) .038(8) .055(9) -.003(7) .006(7) -.030(7) C17e .041(8) .057(11) .066(11) .002(8) .009(8) -.026(9) C18e .086(14) .058(12) .061(11) -.021(10) .027(10) -.001(8) C19e .080(15) .077(15) .085(15) -.036(12) .035(12) -.029(12) C20e .055(11) .092(16) .100(15) -.014(12) .032(11) -.026(13) C21e .041(9) .061(12) .122(16) -.007(9) .007(10) -.015(11) O1f .033(5) .024(5) .044(5) .000(4) .003(4) -.010(4) O2f .034(5) .035(6) .031(4) .007(5) -.006(4) .005(4) N1f .025(5) .034(6) .027(6) .009(5) -.005(4) -.004(5) N2f .060(7) .042(6) .039(6) .007(6) .002(5) -.010(5) N3f .034(6) .045(7) .040(6) -.007(5) -.004(5) .011(5) C1f .023(7) .028(8) .049(8) -.005(6) -.002(6) .006(7) C2f .035(7) .027(8) .065(10) .008(6) .004(7) -.019(7) C3f .034(7) .025(7) .068(10) .001(6) .001(7) -.000(7) C4f .033(7) .031(7) .064(9) .005(6) .003(7) .005(7) C5f .017(6) .040(8) .062(9) .012(6) .005(6) .005(7) C6f .034(7) .041(8) .027(6) .004(6) .008(5) -.010(6) C7f .054(8) .060(9) .035(6) .004(7) .002(6) .002(6) C8f .050(8) .040(9) .033(7) -.013(7) -.012(6) .012(6) C9f .043(8) .045(11) .057(9) -.013(7) -.007(7) -.001(8) C10f .048(10) .064(13) .099(15) -.017(10) .004(10) -.014(11) C11f .044(8) .070(14) .070(11) .009(9) -.015(8) .020(11) C12f .058(11) .078(15) .075(12) -.036(11) -.021(9) .030(11) C13f .078(11) .047(10) .032(7) -.018(9) -.020(7) .002(7) C14f .029(7) .034(7) .035(7) .000(6) -.001(5) .013(6) C15f .055(9) .076(10) .036(7) -.008(8) .009(6) .006(7) C16f .037(7) .054(11) .035(7) .006(7) -.005(6) .007(7) C17f .061(10) .054(10) .046(9) -.001(8) -.017(7) -.006(8) C18f .054(11) .066(13) .076(12) .005(9) -.024(9) .007(10) C19f .045(10) .080(15) .073(12) -.016(10) -.004(9) -.022(11) C20f .046(9) .060(12) .072(11) -.005(9) .002(8) .005(10) C21f .033(8) .052(10) .039(8) .002(7) -.009(6) .008(7) S1g .129(5) .043(3) .061(3) -.000(3) .044(3) -.006(2) O1g .25(3) .068(9) .049(7) -.011(12) .008(10) .008(7) O2g .122(11) .045(7) .115(10) -.005(7) .045(9) -.029(7) O3g .124(12) .047(8) .178(15) -.004(8) .083(11) -.039(9) C1g .082(14) .056(13) .15(3) -.012(11) .009(14) -.025(14) F1g .111(9) .108(10) .145(11) -.009(8) .052(8) -.067(9) F2g .194(14) .080(10) .181(13) -.019(10) .124(11) -.048(10) F3g .224(18) .179(15) .084(9) .019(13) .032(10) .068(10) S1h .058(3) .107(5) .069(3) .024(3) -.020(3) -.022(3) O1h .33(4) .152(19) .125(14) .10(3) -.126(18) -.001(14) O2h .036(8) .48(5) .20(2) .030(14) -.008(10) -.23(3) O3h .065(7) .108(11) .067(7) -.002(8) .006(6) -.037(8) C1h .073(16) .27(5) .103(19) -.04(3) .033(14) -.03(3) F1h .115(11) .123(12) .190(16) -.002(10) -.006(11) -.078(12) F2h .29(3) .152(16) .24(3) .018(17) .11(3) .107(16) F3h .091(9) .167(15) .136(12) .005(9) .026(9) -.046(11) S1i .0230(15) .0446(18) .0436(18) -.0015(14) -.0009(14) .0058(15) O1i .030(5) .064(7) .053(6) .006(6) .008(4) .020(6) O2i .047(6) .087(8) .045(5) .009(6) .012(5) .004(5) O3i .032(5) .083(9) .064(6) -.012(5) .003(4) -.026(6) C1i .074(10) .033(7) .037(7) .002(8) -.003(7) .003(6) F1i .150(11) .078(8) .096(8) -.063(8) .005(8) -.002(6) F2i .118(10) .112(10) .093(8) .052(8) .034(7) .060(8) F3i .075(7) .126(10) .094(8) .010(7) .043(6) .042(7) S1j .0372(17) .0347(19) .0371(17) -.0044(14) .0055(13) -.0057(14) O2j .056(6) .062(9) .051(6) -.019(6) .005(5) -.018(6) O1j .046(6) .068(8) .063(7) .002(6) .019(5) .009(6) O3j .053(6) .033(5) .068(7) .002(5) .004(5) -.012(5) C1j .051(8) .047(9) .056(8) .011(7) .003(7) -.027(7) F1j .100(8) .108(9) .055(5) .058(7) -.007(5) .007(5) F2j .119(7) .079(6) .043(4) .022(8) .024(4) .007(6) F3j .081(7) .104(8) .084(7) -.016(6) -.045(6) -.021(6) S1k .119(4) .042(3) .086(3) -.005(3) .019(3) .011(3) O1k .194(17) .064(9) .100(10) .056(11) .027(11) .009(8) O2k .20(2) .30(4) .127(14) .13(3) .056(14) .115(19) O3k .098(13) .082(13) .42(4) .017(11) .009(18) -.104(18) C1k .16(3) .028(15) .45(8) -.039(16) -.03(4) -.03(3) S1l .066(3) .0336(19) .0428(19) .0023(17) .0102(17) .0041(15) O1l .106(10) .032(6) .084(9) .018(7) .044(8) .011(6) O2l .134(11) .058(9) .076(8) .040(8) .040(8) -.000(6) O3l .170(15) .092(13) .114(11) -.092(12) .046(10) -.015(9) C1l .113(18) .18(4) .15(3) .04(2) .104(17) .08(3) O1w .156(12) .044(6) .068(7) -.028(7) -.002(7) .005(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance Tb1 O1a . . 2.356(9) Tb1 O2a . . 2.365(10) Tb1 N1a . . 2.536(11) Tb1 O1b . . 2.386(10) Tb1 O2b . . 2.405(9) Tb1 N1b . . 2.541(11) Tb1 O1c . . 2.383(9) Tb1 O2c . . 2.331(8) Tb1 N1c . . 2.538(12) O1a C6a . . 1.301(16) O2a C14a . . 1.290(17) N1a C1a . . 1.321(17) N1a C5a . . 1.329(17) N2a C6a . . 1.308(18) N2a C7a . . 1.465(17) N3a C14a . . 1.343(18) N3a C15a . . 1.44(3) C1a C2a . . 1.38(2) C1a C6a . . 1.507(18) C2a C3a . . 1.39(3) C3a C4a . . 1.43(3) C4a C5a . . 1.37(2) C5a C14a . . 1.48(3) C7a C8a . . 1.56(2) C8a C9a . . 1.42(3) C8a C13a . . 1.39(3) C9a C10a . . 1.41(3) C10a C11a . . 1.38(4) C11a C12a . . 1.37(3) C12a C13a . . 1.35(3) C15a C16a . . 1.55(3) C16a C17a . . 1.35(4) C16a C21a . . 1.36(3) C17a C18a . . 1.42(5) C18a C19a . . 1.29(5) C19a C20a . . 1.26(5) C20a C21a . . 1.36(4) O1b C6b . . 1.279(18) O2b C14b . . 1.223(17) N1b C1b . . 1.328(17) N1b C5b . . 1.321(18) N2b C6b . . 1.338(19) N2b C7b . . 1.51(3) N3b C14b . . 1.364(19) N3b C15b . . 1.459(19) C1b C2b . . 1.38(3) C1b C6b . . 1.49(3) C2b C3b . . 1.38(3) C3b C4b . . 1.37(3) C4b C5b . . 1.35(3) C5b C14b . . 1.522(19) C7b C8b . . 1.53(3) C8b C9b . . 1.37(3) C8b C13b . . 1.39(3) C9b C10b . . 1.36(3) C10b C11b . . 1.38(3) C11b C12b . . 1.37(3) C12b C13b . . 1.41(3) C15b C16b . . 1.54(3) C16b C17b . . 1.39(3) C16b C21b . . 1.39(3) C17b C18b . . 1.38(3) C18b C19b . . 1.37(4) C19b C20b . . 1.37(4) C20b C21b . . 1.40(4) O1c C6c . . 1.246(16) O2c C14c . . 1.270(17) N1c C1c . . 1.338(17) N1c C5c . . 1.323(17) N2c C6c . . 1.323(16) N2c C7c . . 1.458(15) N3c C14c . . 1.303(14) N3c C15c . . 1.449(15) C1c C2c . . 1.434(18) C1c C6c . . 1.487(17) C2c C3c . . 1.383(19) C3c C4c . . 1.37(2) C4c C5c . . 1.39(3) C5c C14c . . 1.510(18) C7c C8c . . 1.520(18) C8c C9c . . 1.40(2) C8c C13c . . 1.38(3) C9c C10c . . 1.36(3) C10c C11c . . 1.35(3) C11c C12c . . 1.40(3) C12c C13c . . 1.34(3) C15c C16c . . 1.496(18) C16c C17c . . 1.411(19) C16c C21c . . 1.37(3) C17c C18c . . 1.37(3) C18c C19c . . 1.39(4) C19c C20c . . 1.37(3) C20c C21c . . 1.39(3) Tb2 O1d . . 2.387(8) Tb2 O2d . . 2.396(10) Tb2 N1d . . 2.511(12) Tb2 O1e . . 2.382(8) Tb2 O2e . . 2.411(10) Tb2 N1e . . 2.491(11) Tb2 O1f . . 2.413(9) Tb2 O2f . . 2.415(9) Tb2 N1f . . 2.514(12) O1d C6d . . 1.223(15) O2d C14d . . 1.282(15) N1d C1d . . 1.356(17) N1d C5d . . 1.340(18) N2d C6d . . 1.329(16) N2d C7d . . 1.43(3) N3d C14d . . 1.289(17) N3d C15d . . 1.468(18) C1d C2d . . 1.42(2) C1d C6d . . 1.49(2) C2d C3d . . 1.35(3) C3d C4d . . 1.38(2) C4d C5d . . 1.41(2) C5d C14d . . 1.498(18) C7d C8d . . 1.50(3) C8d C9d . . 1.37(2) C8d C13d . . 1.38(3) C9d C10d . . 1.42(3) C10d C11d . . 1.39(3) C11d C12d . . 1.40(3) C12d C13d . . 1.37(3) C15d C16d . . 1.49(3) C16d C17d . . 1.38(3) C16d C21d . . 1.37(3) C17d C18d . . 1.40(3) C18d C19d . . 1.39(3) C19d C20d . . 1.35(3) C20d C21d . . 1.36(4) O1e C6e . . 1.229(14) O2e C14e . . 1.212(16) N1e C1e . . 1.359(15) N1e C5e . . 1.344(17) N2e C6e . . 1.300(15) N2e C7e . . 1.505(19) N3e C14e . . 1.327(18) N3e C15e . . 1.464(18) C1e C2e . . 1.395(19) C1e C6e . . 1.501(18) C2e C3e . . 1.34(3) C3e C4e . . 1.41(2) C4e C5e . . 1.41(3) C5e C14e . . 1.506(19) C7e C8e . . 1.45(3) C8e C9e . . 1.39(3) C8e C13e . . 1.41(2) C9e C10e . . 1.36(3) C10e C11e . . 1.40(3) C11e C12e . . 1.39(3) C12e C13e . . 1.36(3) C15e C16e . . 1.45(3) C16e C17e . . 1.38(3) C16e C21e . . 1.37(3) C17e C18e . . 1.42(3) C18e C19e . . 1.40(4) C19e C20e . . 1.34(4) C20e C21e . . 1.40(4) O1f C6f . . 1.226(16) O2f C14f . . 1.224(16) N1f C1f . . 1.371(18) N1f C5f . . 1.303(17) N2f C6f . . 1.331(15) N2f C7f . . 1.472(16) N3f C14f . . 1.322(15) N3f C15f . . 1.481(16) C1f C2f . . 1.39(2) C1f C6f . . 1.515(19) C2f C3f . . 1.41(3) C3f C4f . . 1.38(2) C4f C5f . . 1.389(19) C5f C14f . . 1.542(18) C7f C8f . . 1.53(2) C8f C9f . . 1.38(3) C8f C13f . . 1.37(3) C9f C10f . . 1.36(3) C10f C11f . . 1.37(3) C11f C12f . . 1.37(3) C12f C13f . . 1.39(3) C15f C16f . . 1.50(2) C16f C17f . . 1.40(3) C16f C21f . . 1.43(3) C17f C18f . . 1.37(3) C18f C19f . . 1.40(3) C19f C20f . . 1.38(3) C20f C21f . . 1.37(3) S1g O1g . . 1.524(17) S1g O2g . . 1.461(14) S1g O3g . . 1.355(15) S1g C1g . . 1.86(3) C1g F1g . . 1.22(3) C1g F2g . . 1.34(3) C1g F3g . . 1.34(3) S1h O1h . . 1.36(3) S1h O2h . . 1.520(18) S1h O3h . . 1.423(13) S1h C1h . . 1.73(5) C1h F1h . . 1.39(4) C1h F2h . . 1.30(5) C1h F3h . . 1.28(4) S1i O1i . . 1.417(10) S1i O2i . . 1.454(11) S1i O3i . . 1.413(11) S1i C1i . . 1.789(15) C1i F1i . . 1.328(18) C1i F2i . . 1.31(2) C1i F3i . . 1.322(19) S1j O2j . . 1.431(12) S1j O1j . . 1.443(12) S1j O3j . . 1.434(11) S1j C1j . . 1.786(14) C1j F1j . . 1.331(18) C1j F2j . . 1.339(17) C1j F3j . . 1.354(18) S1k O1k . . 1.346(17) S1k O2k . . 1.333(19) S1k O3k . . 1.33(3) S1k C1k . . 1.87(3) C1k F1k . . 1.24(4) C1k F2k . . 1.54(3) C1k F3k . . 1.14(4) C1k F1k' . . 1.35(7) C1k F2k' . . 1.28(5) C1k F3k' . . 1.46(4) S1l O1l . . 1.395(13) S1l O2l . . 1.408(14) S1l O3l . . 1.415(17) S1l C1l . . 1.832(16) C1l F1l . . 1.14(4) C1l F2l . . 1.16(3) C1l F3l . . 1.65(4) C1l F1l' . . 1.63(4) C1l F2l' . . 1.45(3) C1l F3l' . . 1.19(4) N1m C1m . . 1.20(3) C1m C2m . . 1.40(3) C2m C3m . . 1.47(3) N1n C1n . . 1.45(5) C1n C2n . . 1.47(4) C2n C3n . . 1.36(4) N1o C1o . . 1.16(3) C1o C2o . . 1.43(3) C2o C3o . . 1.53(3) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle O1a Tb1 O2a . . . 128.7(4) O1a Tb1 N1a . . . 64.5(4) O1a Tb1 O1b . . . 81.3(4) O1a Tb1 O2b . . . 86.3(3) O1a Tb1 N1b . . . 72.7(4) O1a Tb1 O1c . . . 83.1(3) O1a Tb1 O2c . . . 142.2(4) O1a Tb1 N1c . . . 138.6(4) O2a Tb1 N1a . . . 64.4(4) O2a Tb1 O1b . . . 142.0(4) O2a Tb1 O2b . . . 82.1(4) O2a Tb1 N1b . . . 139.7(4) O2a Tb1 O1c . . . 79.9(3) O2a Tb1 O2c . . . 82.7(4) O2a Tb1 N1c . . . 71.9(4) N1a Tb1 O1b . . . 139.4(4) N1a Tb1 O2b . . . 73.1(4) N1a Tb1 N1b . . . 120.1(4) N1a Tb1 O1c . . . 73.4(4) N1a Tb1 O2c . . . 137.9(4) N1a Tb1 N1c . . . 123.0(4) O1b Tb1 O2b . . . 128.0(4) O1b Tb1 N1b . . . 64.0(4) O1b Tb1 O1c . . . 81.9(4) O1b Tb1 O2c . . . 82.7(4) O1b Tb1 N1c . . . 70.1(4) O2b Tb1 N1b . . . 64.1(4) O2b Tb1 O1c . . . 146.2(3) O2b Tb1 O2c . . . 77.2(4) O2b Tb1 N1c . . . 134.9(4) N1b Tb1 O1c . . . 140.3(3) N1b Tb1 O2c . . . 69.5(4) N1b Tb1 N1c . . . 116.9(4) O1c Tb1 O2c . . . 127.9(4) O1c Tb1 N1c . . . 64.2(4) O2c Tb1 N1c . . . 63.8(4) Tb1 O1a C6a . . . 125.5(8) Tb1 O2a C14a . . . 123.7(9) Tb1 N1a C1a . . . 119.1(9) Tb1 N1a C5a . . . 120.5(9) C1a N1a C5a . . . 120.2(12) C6a N2a C7a . . . 121.7(12) C14a N3a C15a . . . 123.8(13) N1a C1a C2a . . . 121.2(12) N1a C1a C6a . . . 114.3(12) C2a C1a C6a . . . 124.6(12) C1a C2a C3a . . . 121.8(14) C2a C3a C4a . . . 114.6(14) C3a C4a C5a . . . 120.6(13) N1a C5a C4a . . . 121.5(13) N1a C5a C14a . . . 111.5(12) C4a C5a C14a . . . 126.9(13) O1a C6a N2a . . . 122.5(12) O1a C6a C1a . . . 115.6(12) N2a C6a C1a . . . 121.9(12) N2a C7a C8a . . . 112.4(11) C7a C8a C9a . . . 118.3(13) C7a C8a C13a . . . 122.7(13) C9a C8a C13a . . . 119.0(14) C8a C9a C10a . . . 118.5(16) C9a C10a C11a . . . 121.0(18) C10a C11a C12a . . . 118.3(18) C11a C12a C13a . . . 123.1(18) C8a C13a C12a . . . 120.2(15) O2a C14a N3a . . . 119.6(13) O2a C14a C5a . . . 119.8(12) N3a C14a C5a . . . 120.5(13) N3a C15a C16a . . . 112.8(13) C15a C16a C17a . . . 122.1(18) C15a C16a C21a . . . 124.6(17) C17a C16a C21a . . . 112(3) C16a C17a C18a . . . 121(3) C17a C18a C19a . . . 120(4) C18a C19a C20a . . . 121(3) C19a C20a C21a . . . 119(3) C16a C21a C20a . . . 125(3) Tb1 O1b C6b . . . 123.6(10) Tb1 O2b C14b . . . 124.2(9) Tb1 N1b C1b . . . 121.1(10) Tb1 N1b C5b . . . 119.8(9) C1b N1b C5b . . . 118.6(12) C6b N2b C7b . . . 121.2(13) C14b N3b C15b . . . 119.5(12) N1b C1b C2b . . . 122.7(15) N1b C1b C6b . . . 111.0(12) C2b C1b C6b . . . 125.9(13) C1b C2b C3b . . . 117.5(15) C2b C3b C4b . . . 118.6(17) C3b C4b C5b . . . 119.9(16) N1b C5b C4b . . . 122.5(13) N1b C5b C14b . . . 111.7(12) C4b C5b C14b . . . 125.8(14) O1b C6b N2b . . . 121.9(14) O1b C6b C1b . . . 120.1(13) N2b C6b C1b . . . 118.0(13) N2b C7b C8b . . . 110.8(12) C7b C8b C9b . . . 120.7(15) C7b C8b C13b . . . 120.0(15) C9b C8b C13b . . . 119.0(16) C8b C9b C10b . . . 121.1(17) C9b C10b C11b . . . 120.6(18) C10b C11b C12b . . . 119.9(18) C11b C12b C13b . . . 119.6(18) C8b C13b C12b . . . 119.5(16) O2b C14b N3b . . . 122.8(13) O2b C14b C5b . . . 119.4(13) N3b C14b C5b . . . 117.7(12) N3b C15b C16b . . . 114.4(12) C15b C16b C17b . . . 121.6(14) C15b C16b C21b . . . 117.6(14) C17b C16b C21b . . . 120.8(16) C16b C17b C18b . . . 120.5(15) C17b C18b C19b . . . 119.8(17) C18b C19b C20b . . . 120(2) C19b C20b C21b . . . 123(2) C16b C21b C20b . . . 116.4(17) Tb1 O1c C6c . . . 125.7(8) Tb1 O2c C14c . . . 126.2(7) Tb1 N1c C1c . . . 118.1(8) Tb1 N1c C5c . . . 120.1(9) C1c N1c C5c . . . 121.8(12) C6c N2c C7c . . . 121.2(11) C14c N3c C15c . . . 122.0(10) N1c C1c C2c . . . 119.3(11) N1c C1c C6c . . . 114.4(11) C2c C1c C6c . . . 126.3(11) C1c C2c C3c . . . 118.9(12) C2c C3c C4c . . . 118.7(13) C3c C4c C5c . . . 120.5(13) N1c C5c C4c . . . 120.7(12) N1c C5c C14c . . . 111.5(12) C4c C5c C14c . . . 127.7(12) O1c C6c N2c . . . 122.7(11) O1c C6c C1c . . . 117.4(11) N2c C6c C1c . . . 119.9(11) N2c C7c C8c . . . 114.6(10) C7c C8c C9c . . . 119.8(11) C7c C8c C13c . . . 122.4(13) C9c C8c C13c . . . 117.7(13) C8c C9c C10c . . . 119.6(13) C9c C10c C11c . . . 122.6(16) C10c C11c C12c . . . 117.9(16) C11c C12c C13c . . . 120.1(16) C8c C13c C12c . . . 122.1(17) O2c C14c N3c . . . 123.7(11) O2c C14c C5c . . . 116.8(10) N3c C14c C5c . . . 119.5(12) N3c C15c C16c . . . 115.5(10) C15c C16c C17c . . . 123.0(12) C15c C16c C21c . . . 118.5(12) C17c C16c C21c . . . 118.4(13) C16c C17c C18c . . . 118.8(15) C17c C18c C19c . . . 121.4(17) C18c C19c C20c . . . 120.2(17) C19c C20c C21c . . . 118(2) C16c C21c C20c . . . 122.9(16) O1d Tb2 O2d . . . 127.8(3) O1d Tb2 N1d . . . 64.2(4) O1d Tb2 O1e . . . 143.7(3) O1d Tb2 O2e . . . 80.4(3) O1d Tb2 N1e . . . 139.1(4) O1d Tb2 O1f . . . 87.0(3) O1d Tb2 O2f . . . 76.5(3) O1d Tb2 N1f . . . 71.6(3) O2d Tb2 N1d . . . 63.6(4) O2d Tb2 O1e . . . 81.6(3) O2d Tb2 O2e . . . 85.6(4) O2d Tb2 N1e . . . 71.1(4) O2d Tb2 O1f . . . 79.6(4) O2d Tb2 O2f . . . 147.7(4) O2d Tb2 N1f . . . 139.5(4) N1d Tb2 O1e . . . 138.3(4) N1d Tb2 O2e . . . 74.1(4) N1d Tb2 N1e . . . 119.2(4) N1d Tb2 O1f . . . 74.6(4) N1d Tb2 O2f . . . 134.3(4) N1d Tb2 N1f . . . 120.4(4) O1e Tb2 O2e . . . 127.9(3) O1e Tb2 N1e . . . 64.1(4) O1e Tb2 O1f . . . 77.2(3) O1e Tb2 O2f . . . 87.4(3) O1e Tb2 N1f . . . 72.1(4) O2e Tb2 N1e . . . 63.9(4) O2e Tb2 O1f . . . 148.7(4) O2e Tb2 O2f . . . 77.3(4) O2e Tb2 N1f . . . 134.9(4) N1e Tb2 O1f . . . 133.9(3) N1e Tb2 O2f . . . 76.8(4) N1e Tb2 N1f . . . 120.4(4) O1f Tb2 O2f . . . 127.4(4) O1f Tb2 N1f . . . 65.0(4) O2f Tb2 N1f . . . 62.4(4) Tb2 O1d C6d . . . 126.1(9) Tb2 O2d C14d . . . 125.2(8) Tb2 N1d C1d . . . 118.6(9) Tb2 N1d C5d . . . 121.9(9) C1d N1d C5d . . . 119.5(12) C6d N2d C7d . . . 123.9(13) C14d N3d C15d . . . 123.4(12) N1d C1d C2d . . . 120.1(12) N1d C1d C6d . . . 113.5(11) C2d C1d C6d . . . 126.3(12) C1d C2d C3d . . . 119.0(13) C2d C3d C4d . . . 121.5(14) C3d C4d C5d . . . 117.0(13) N1d C5d C4d . . . 122.7(12) N1d C5d C14d . . . 111.5(11) C4d C5d C14d . . . 125.8(12) O1d C6d N2d . . . 123.0(14) O1d C6d C1d . . . 117.5(11) N2d C6d C1d . . . 119.4(12) N2d C7d C8d . . . 110.9(12) C7d C8d C9d . . . 120.7(13) C7d C8d C13d . . . 120.4(13) C9d C8d C13d . . . 118.9(14) C8d C9d C10d . . . 121.3(14) C9d C10d C11d . . . 119.0(15) C10d C11d C12d . . . 118.5(17) C11d C12d C13d . . . 120.8(17) C8d C13d C12d . . . 121.5(15) O2d C14d N3d . . . 122.3(12) O2d C14d C5d . . . 117.6(11) N3d C14d C5d . . . 120.0(12) N3d C15d C16d . . . 113.9(12) C15d C16d C17d . . . 122.6(13) C15d C16d C21d . . . 121.8(14) C17d C16d C21d . . . 115.5(15) C16d C17d C18d . . . 120.8(15) C17d C18d C19d . . . 121.0(17) C18d C19d C20d . . . 117.6(19) C19d C20d C21d . . . 121.0(19) C16d C21d C20d . . . 124.1(17) Tb2 O1e C6e . . . 126.0(8) Tb2 O2e C14e . . . 124.0(8) Tb2 N1e C1e . . . 120.1(9) Tb2 N1e C5e . . . 121.1(8) C1e N1e C5e . . . 118.8(11) C6e N2e C7e . . . 122.7(11) C14e N3e C15e . . . 119.3(13) N1e C1e C2e . . . 121.8(12) N1e C1e C6e . . . 112.0(11) C2e C1e C6e . . . 126.2(11) C1e C2e C3e . . . 118.3(13) C2e C3e C4e . . . 122.9(14) C3e C4e C5e . . . 114.8(14) N1e C5e C4e . . . 123.3(12) N1e C5e C14e . . . 110.8(11) C4e C5e C14e . . . 125.8(12) O1e C6e N2e . . . 124.0(12) O1e C6e C1e . . . 117.7(10) N2e C6e C1e . . . 118.3(11) N2e C7e C8e . . . 112.2(12) C7e C8e C9e . . . 122.9(14) C7e C8e C13e . . . 120.3(13) C9e C8e C13e . . . 116.8(14) C8e C9e C10e . . . 121.8(17) C9e C10e C11e . . . 119.3(17) C10e C11e C12e . . . 120.8(18) C11e C12e C13e . . . 117.7(16) C8e C13e C12e . . . 123.1(15) O2e C14e N3e . . . 121.6(12) O2e C14e C5e . . . 119.8(12) N3e C14e C5e . . . 118.5(12) N3e C15e C16e . . . 118.3(14) C15e C16e C17e . . . 120.1(14) C15e C16e C21e . . . 120.9(15) C17e C16e C21e . . . 118.9(16) C16e C17e C18e . . . 121.5(15) C17e C18e C19e . . . 117.4(17) C18e C19e C20e . . . 121(3) C19e C20e C21e . . . 121(2) C16e C21e C20e . . . 120.3(18) Tb2 O1f C6f . . . 121.0(8) Tb2 O2f C14f . . . 124.4(8) Tb2 N1f C1f . . . 118.5(9) Tb2 N1f C5f . . . 123.8(9) C1f N1f C5f . . . 117.5(12) C6f N2f C7f . . . 120.9(11) C14f N3f C15f . . . 120.5(11) N1f C1f C2f . . . 122.8(13) N1f C1f C6f . . . 111.0(12) C2f C1f C6f . . . 126.2(13) C1f C2f C3f . . . 117.4(14) C2f C3f C4f . . . 119.6(13) C3f C4f C5f . . . 117.6(13) N1f C5f C4f . . . 125.0(13) N1f C5f C14f . . . 108.9(12) C4f C5f C14f . . . 126.1(12) O1f C6f N2f . . . 123.5(12) O1f C6f C1f . . . 118.7(11) N2f C6f C1f . . . 117.8(12) N2f C7f C8f . . . 111.6(11) C7f C8f C9f . . . 121.8(13) C7f C8f C13f . . . 120.6(13) C9f C8f C13f . . . 117.6(14) C8f C9f C10f . . . 121.5(15) C9f C10f C11f . . . 120.5(19) C10f C11f C12f . . . 119.4(17) C11f C12f C13f . . . 119.3(17) C8f C13f C12f . . . 121.5(16) O2f C14f N3f . . . 124.1(11) O2f C14f C5f . . . 118.4(11) N3f C14f C5f . . . 117.4(11) N3f C15f C16f . . . 109.3(11) C15f C16f C17f . . . 122.2(14) C15f C16f C21f . . . 121.1(12) C17f C16f C21f . . . 116.7(13) C16f C17f C18f . . . 122.3(17) C17f C18f C19f . . . 119.5(17) C18f C19f C20f . . . 119.5(17) C19f C20f C21f . . . 121.1(18) C16f C21f C20f . . . 120.5(14) O1g S1g O2g . . . 113.3(9) O1g S1g O3g . . . 110.8(10) O1g S1g C1g . . . 98.9(11) O2g S1g O3g . . . 121.4(10) O2g S1g C1g . . . 104.4(10) O3g S1g C1g . . . 104.7(11) S1g C1g F1g . . . 113.5(17) S1g C1g F2g . . . 107.9(18) S1g C1g F3g . . . 105.6(16) F1g C1g F2g . . . 109.7(19) F1g C1g F3g . . . 108(3) F2g C1g F3g . . . 112(2) O1h S1h O2h . . . 113.0(15) O1h S1h O3h . . . 119.6(13) O1h S1h C1h . . . 105.7(15) O2h S1h O3h . . . 110.1(10) O2h S1h C1h . . . 100.7(17) O3h S1h C1h . . . 105.5(11) S1h C1h F1h . . . 108(3) S1h C1h F2h . . . 115(3) S1h C1h F3h . . . 109(3) F1h C1h F2h . . . 101(3) F1h C1h F3h . . . 105(3) F2h C1h F3h . . . 118(3) O1i S1i O2i . . . 114.3(6) O1i S1i O3i . . . 116.2(7) O1i S1i C1i . . . 104.5(7) O2i S1i O3i . . . 114.5(6) O2i S1i C1i . . . 102.9(7) O3i S1i C1i . . . 102.1(7) S1i C1i F1i . . . 110.2(10) S1i C1i F2i . . . 112.7(12) S1i C1i F3i . . . 112.4(11) F1i C1i F2i . . . 108.9(13) F1i C1i F3i . . . 105.3(14) F2i C1i F3i . . . 107.1(12) O2j S1j O1j . . . 114.0(7) O2j S1j O3j . . . 114.6(7) O2j S1j C1j . . . 102.0(7) O1j S1j O3j . . . 116.3(7) O1j S1j C1j . . . 103.8(7) O3j S1j C1j . . . 103.7(7) S1j C1j F1j . . . 112.8(10) S1j C1j F2j . . . 111.9(10) S1j C1j F3j . . . 111.7(10) F1j C1j F2j . . . 105.5(12) F1j C1j F3j . . . 108.3(12) F2j C1j F3j . . . 106.2(12) O1k S1k O2k . . . 112.8(14) O1k S1k O3k . . . 121.0(13) O1k S1k C1k . . . 104.0(11) O2k S1k O3k . . . 110.4(17) O2k S1k C1k . . . 104.7(12) O3k S1k C1k . . . 101.7(12) S1k C1k F1k . . . 112.0(19) S1k C1k F2k . . . 102.3(15) S1k C1k F3k . . . 117(3) F1k C1k F2k . . . 113(3) F1k C1k F3k . . . 104(3) F2k C1k F3k . . . 109(3) S1k C1k F1k' . . . 97(3) S1k C1k F2k' . . . 115(3) S1k C1k F3k' . . . 104.7(19) F1k' C1k F2k' . . . 109(4) F1k' C1k F3k' . . . 113(4) F2k' C1k F3k' . . . 116(3) O1l S1l O2l . . . 113.2(8) O1l S1l O3l . . . 114.5(9) O1l S1l C1l . . . 104.3(8) O2l S1l O3l . . . 117.9(9) O2l S1l C1l . . . 102.4(8) O3l S1l C1l . . . 101.8(9) S1l C1l F1l . . . 122.3(17) S1l C1l F2l . . . 114.0(14) S1l C1l F3l . . . 102.3(12) F1l C1l F2l . . . 106(3) F1l C1l F3l . . . 98(2) F2l C1l F3l . . . 112.7(18) S1l C1l F1l' . . . 93.2(13) S1l C1l F2l' . . . 109.6(12) S1l C1l F3l' . . . 112.7(16) F1l' C1l F2l' . . . 118.8(18) F1l' C1l F3l' . . . 105(3) F2l' C1l F3l' . . . 115.7(19) N1m C1m C2m . . . 174(3) C1m C2m C3m . . . 117.6(18) N1n C1n C2n . . . 161(3) C1n C2n C3n . . . 113(3) N1o C1o C2o . . . 177.2(16) C1o C2o C3o . . . 111.2(13) loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion C5a N1a C1a C2a . . . . -2(2) C5a N1a C1a C6a . . . . 179.5(12) C1a N1a C5a C4a . . . . 3(3) C1a N1a C5a C14a . . . . -178.1(12) C7a N2a C6a O1a . . . . 0(2) C7a N2a C6a C1a . . . . 179.7(12) C6a N2a C7a C8a . . . . -74.3(17) C15a N3a C14a O2a . . . . 0(3) C15a N3a C14a C5a . . . . -176.7(14) C14a N3a C15a C16a . . . . -92.8(17) N1a C1a C2a C3a . . . . 0(3) C6a C1a C2a C3a . . . . 179.3(14) N1a C1a C6a O1a . . . . 3.1(17) N1a C1a C6a N2a . . . . -177.2(13) C2a C1a C6a O1a . . . . -175.7(13) C2a C1a C6a N2a . . . . 4(3) C1a C2a C3a C4a . . . . -1(3) C2a C3a C4a C5a . . . . 3(3) C3a C4a C5a N1a . . . . -4(3) C3a C4a C5a C14a . . . . 177.7(15) N1a C5a C14a O2a . . . . 4.9(19) N1a C5a C14a N3a . . . . -177.6(13) C4a C5a C14a O2a . . . . -176.7(14) C4a C5a C14a N3a . . . . 0(3) N2a C7a C8a C9a . . . . 151.5(14) N2a C7a C8a C13a . . . . -30(2) C7a C8a C9a C10a . . . . 175.3(16) C13a C8a C9a C10a . . . . -3(3) C7a C8a C13a C12a . . . . -176.0(15) C9a C8a C13a C12a . . . . 2(3) C8a C9a C10a C11a . . . . 3(3) C9a C10a C11a C12a . . . . -1(4) C10a C11a C12a C13a . . . . 0(4) C11a C12a C13a C8a . . . . 0(3) N3a C15a C16a C17a . . . . -74(3) N3a C15a C16a C21a . . . . 93(3) C15a C16a C17a C18a . . . . 179(3) C21a C16a C17a C18a . . . . 10(5) C15a C16a C21a C20a . . . . 180(3) C17a C16a C21a C20a . . . . -11(4) C16a C17a C18a C19a . . . . -3(7) C17a C18a C19a C20a . . . . -3(7) C18a C19a C20a C21a . . . . 2(6) C19a C20a C21a C16a . . . . 6(5) C5b N1b C1b C2b . . . . 1(3) C5b N1b C1b C6b . . . . 175.3(12) C1b N1b C5b C4b . . . . 0(3) C1b N1b C5b C14b . . . . -180.0(12) C7b N2b C6b O1b . . . . -5(3) C7b N2b C6b C1b . . . . 173.7(13) C6b N2b C7b C8b . . . . -95.9(17) C15b N3b C14b O2b . . . . 1(2) C15b N3b C14b C5b . . . . -174.7(12) C14b N3b C15b C16b . . . . -76.0(17) N1b C1b C2b C3b . . . . -4(3) C6b C1b C2b C3b . . . . -176.8(16) N1b C1b C6b O1b . . . . -5.7(19) N1b C1b C6b N2b . . . . 176.0(13) C2b C1b C6b O1b . . . . 168.2(15) C2b C1b C6b N2b . . . . -10(3) C1b C2b C3b C4b . . . . 4(3) C2b C3b C4b C5b . . . . -3(3) C3b C4b C5b N1b . . . . 0(3) C3b C4b C5b C14b . . . . -179.1(15) N1b C5b C14b O2b . . . . 10.7(18) N1b C5b C14b N3b . . . . -173.2(12) C4b C5b C14b O2b . . . . -169.7(15) C4b C5b C14b N3b . . . . 6(3) N2b C7b C8b C9b . . . . 87.1(18) N2b C7b C8b C13b . . . . -87.2(18) C7b C8b C9b C10b . . . . -177.3(16) C13b C8b C9b C10b . . . . -3(3) C7b C8b C13b C12b . . . . -179.9(16) C9b C8b C13b C12b . . . . 6(3) C8b C9b C10b C11b . . . . 0(3) C9b C10b C11b C12b . . . . 0(3) C10b C11b C12b C13b . . . . 2(3) C11b C12b C13b C8b . . . . -5(3) N3b C15b C16b C17b . . . . -25(3) N3b C15b C16b C21b . . . . 154.8(15) C15b C16b C17b C18b . . . . 179.4(16) C21b C16b C17b C18b . . . . 0(3) C15b C16b C21b C20b . . . . 178.2(16) C17b C16b C21b C20b . . . . -2(3) C16b C17b C18b C19b . . . . 3(3) C17b C18b C19b C20b . . . . -4(4) C18b C19b C20b C21b . . . . 2(4) C19b C20b C21b C16b . . . . 1(4) C5c N1c C1c C2c . . . . .7(18) C5c N1c C1c C6c . . . . 178.4(12) C1c N1c C5c C4c . . . . -1.3(19) C1c N1c C5c C14c . . . . 175.6(11) C7c N2c C6c O1c . . . . -1.7(19) C7c N2c C6c C1c . . . . 176.6(11) C6c N2c C7c C8c . . . . -73.7(15) C15c N3c C14c O2c . . . . -5.2(17) C15c N3c C14c C5c . . . . 173.7(10) C14c N3c C15c C16c . . . . -92.4(13) N1c C1c C2c C3c . . . . 1(2) C6c C1c C2c C3c . . . . -176.2(13) N1c C1c C6c O1c . . . . 6.6(17) N1c C1c C6c N2c . . . . -171.8(12) C2c C1c C6c O1c . . . . -175.8(13) C2c C1c C6c N2c . . . . 6(2) C1c C2c C3c C4c . . . . -3(3) C2c C3c C4c C5c . . . . 2(3) C3c C4c C5c N1c . . . . 0(3) C3c C4c C5c C14c . . . . -176.3(13) N1c C5c C14c O2c . . . . 10.9(15) N1c C5c C14c N3c . . . . -168.1(11) C4c C5c C14c O2c . . . . -172.5(13) C4c C5c C14c N3c . . . . 8.5(19) N2c C7c C8c C9c . . . . 147.9(12) N2c C7c C8c C13c . . . . -35.4(19) C7c C8c C9c C10c . . . . 175.0(13) C13c C8c C9c C10c . . . . -2(3) C7c C8c C13c C12c . . . . -173.7(16) C9c C8c C13c C12c . . . . 3(3) C8c C9c C10c C11c . . . . 2(3) C9c C10c C11c C12c . . . . -3(3) C10c C11c C12c C13c . . . . 4(3) C11c C12c C13c C8c . . . . -4(3) N3c C15c C16c C17c . . . . -3.9(18) N3c C15c C16c C21c . . . . -179.8(12) C15c C16c C17c C18c . . . . -175.2(15) C21c C16c C17c C18c . . . . 0(3) C15c C16c C21c C20c . . . . 176.5(16) C17c C16c C21c C20c . . . . 0(3) C16c C17c C18c C19c . . . . -3(3) C17c C18c C19c C20c . . . . 5(4) C18c C19c C20c C21c . . . . -4(4) C19c C20c C21c C16c . . . . 1(3) C5d N1d C1d C2d . . . . 0(2) C5d N1d C1d C6d . . . . -177.3(12) C1d N1d C5d C4d . . . . 2(2) C1d N1d C5d C14d . . . . -177.5(11) C7d N2d C6d O1d . . . . 7(3) C7d N2d C6d C1d . . . . -174.2(13) C6d N2d C7d C8d . . . . 89.3(17) C15d N3d C14d O2d . . . . -2(2) C15d N3d C14d C5d . . . . -176.6(13) C14d N3d C15d C16d . . . . 73.7(18) N1d C1d C2d C3d . . . . -4(3) C6d C1d C2d C3d . . . . 173.4(14) N1d C1d C6d O1d . . . . 3.1(18) N1d C1d C6d N2d . . . . -175.4(13) C2d C1d C6d O1d . . . . -174.2(14) C2d C1d C6d N2d . . . . 7(3) C1d C2d C3d C4d . . . . 5(3) C2d C3d C4d C5d . . . . -3(3) C3d C4d C5d N1d . . . . 0(3) C3d C4d C5d C14d . . . . 178.9(13) N1d C5d C14d O2d . . . . -3.6(16) N1d C5d C14d N3d . . . . 171.7(12) C4d C5d C14d O2d . . . . 176.9(13) C4d C5d C14d N3d . . . . -8(2) N2d C7d C8d C9d . . . . -85.7(17) N2d C7d C8d C13d . . . . 95.0(16) C7d C8d C9d C10d . . . . 178.9(14) C13d C8d C9d C10d . . . . -2(3) C7d C8d C13d C12d . . . . -177.3(17) C9d C8d C13d C12d . . . . 3(3) C8d C9d C10d C11d . . . . 0(3) C9d C10d C11d C12d . . . . 0(3) C10d C11d C12d C13d . . . . 1(3) C11d C12d C13d C8d . . . . -3(3) N3d C15d C16d C17d . . . . 29(3) N3d C15d C16d C21d . . . . -154.5(15) C15d C16d C17d C18d . . . . 176.3(16) C21d C16d C17d C18d . . . . 0(3) C15d C16d C21d C20d . . . . -177.2(18) C17d C16d C21d C20d . . . . 0(3) C16d C17d C18d C19d . . . . 0(3) C17d C18d C19d C20d . . . . 0(3) C18d C19d C20d C21d . . . . 0(3) C19d C20d C21d C16d . . . . 1(4) C5e N1e C1e C2e . . . . 1.2(19) C5e N1e C1e C6e . . . . 179.0(11) C1e N1e C5e C4e . . . . 0(2) C1e N1e C5e C14e . . . . 179.3(11) C7e N2e C6e O1e . . . . 3(2) C7e N2e C6e C1e . . . . -176.1(12) C6e N2e C7e C8e . . . . 85.6(16) C15e N3e C14e O2e . . . . -1(3) C15e N3e C14e C5e . . . . 177.6(13) C14e N3e C15e C16e . . . . 71(2) N1e C1e C2e C3e . . . . -2(3) C6e C1e C2e C3e . . . . -179.6(14) N1e C1e C6e O1e . . . . 1.8(17) N1e C1e C6e N2e . . . . -179.1(12) C2e C1e C6e O1e . . . . 179.5(13) C2e C1e C6e N2e . . . . -1(2) C1e C2e C3e C4e . . . . 2(3) C2e C3e C4e C5e . . . . -1(3) C3e C4e C5e N1e . . . . 0(3) C3e C4e C5e C14e . . . . -179.2(13) N1e C5e C14e O2e . . . . -2.2(18) N1e C5e C14e N3e . . . . 178.8(12) C4e C5e C14e O2e . . . . 177.1(14) C4e C5e C14e N3e . . . . -2(3) N2e C7e C8e C9e . . . . -99.8(16) N2e C7e C8e C13e . . . . 83.6(15) C7e C8e C9e C10e . . . . 175.9(17) C13e C8e C9e C10e . . . . -7(3) C7e C8e C13e C12e . . . . -178.9(14) C9e C8e C13e C12e . . . . 4(3) C8e C9e C10e C11e . . . . 9(3) C9e C10e C11e C12e . . . . -7(3) C10e C11e C12e C13e . . . . 4(3) C11e C12e C13e C8e . . . . -3(3) N3e C15e C16e C17e . . . . 30(3) N3e C15e C16e C21e . . . . -152.6(16) C15e C16e C17e C18e . . . . 178.6(16) C21e C16e C17e C18e . . . . 0(3) C15e C16e C21e C20e . . . . -177.7(19) C17e C16e C21e C20e . . . . 0(3) C16e C17e C18e C19e . . . . -3(3) C17e C18e C19e C20e . . . . 4(4) C18e C19e C20e C21e . . . . -4(4) C19e C20e C21e C16e . . . . 1(4) C5f N1f C1f C2f . . . . -1.9(18) C5f N1f C1f C6f . . . . 178.4(10) C1f N1f C5f C4f . . . . -.3(18) C1f N1f C5f C14f . . . . 179.3(10) C7f N2f C6f O1f . . . . -5.9(19) C7f N2f C6f C1f . . . . 175.0(11) C6f N2f C7f C8f . . . . -84.7(15) C15f N3f C14f O2f . . . . -5.5(19) C15f N3f C14f C5f . . . . 170.6(11) C14f N3f C15f C16f . . . . -83.8(15) N1f C1f C2f C3f . . . . 2.7(19) C6f C1f C2f C3f . . . . -177.6(12) N1f C1f C6f O1f . . . . 23.5(16) N1f C1f C6f N2f . . . . -157.3(11) C2f C1f C6f O1f . . . . -156.2(13) C2f C1f C6f N2f . . . . 22.9(19) C1f C2f C3f C4f . . . . -1.4(19) C2f C3f C4f C5f . . . . -.6(18) C3f C4f C5f N1f . . . . 1.5(18) C3f C4f C5f C14f . . . . -178.0(12) N1f C5f C14f O2f . . . . 6.8(15) N1f C5f C14f N3f . . . . -169.6(11) C4f C5f C14f O2f . . . . -173.7(12) C4f C5f C14f N3f . . . . 9.9(18) N2f C7f C8f C9f . . . . 90.5(16) N2f C7f C8f C13f . . . . -88.8(15) C7f C8f C9f C10f . . . . 177.4(16) C13f C8f C9f C10f . . . . -3(3) C7f C8f C13f C12f . . . . -175.5(15) C9f C8f C13f C12f . . . . 5(3) C8f C9f C10f C11f . . . . 2(3) C9f C10f C11f C12f . . . . -2(4) C10f C11f C12f C13f . . . . 4(3) C11f C12f C13f C8f . . . . -5(3) N3f C15f C16f C17f . . . . -96.8(16) N3f C15f C16f C21f . . . . 85.2(16) C15f C16f C17f C18f . . . . 176.6(16) C21f C16f C17f C18f . . . . -5(3) C15f C16f C21f C20f . . . . -175.2(15) C17f C16f C21f C20f . . . . 7(3) C16f C17f C18f C19f . . . . 2(3) C17f C18f C19f C20f . . . . 0(3) C18f C19f C20f C21f . . . . 1(3) C19f C20f C21f C16f . . . . -5(3) O1g S1g C1g F1g . . . . 56(2) O1g S1g C1g F2g . . . . -65.7(16) O1g S1g C1g F3g . . . . 174.6(15) O2g S1g C1g F1g . . . . -61(2) O2g S1g C1g F2g . . . . 177.3(14) O2g S1g C1g F3g . . . . 57.6(17) O3g S1g C1g F1g . . . . 170.5(18) O3g S1g C1g F2g . . . . 48.7(18) O3g S1g C1g F3g . . . . -71.0(18) O1h S1h C1h F1h . . . . -51(3) O1h S1h C1h F2h . . . . -163(3) O1h S1h C1h F3h . . . . 62(3) O2h S1h C1h F1h . . . . 67(3) O2h S1h C1h F2h . . . . -46(3) O2h S1h C1h F3h . . . . -180.0(18) O3h S1h C1h F1h . . . . -178.7(18) O3h S1h C1h F2h . . . . 69(3) O3h S1h C1h F3h . . . . -65(2) O1i S1i C1i F1i . . . . -63.0(12) O1i S1i C1i F2i . . . . 175.1(11) O1i S1i C1i F3i . . . . 54.0(12) O2i S1i C1i F1i . . . . 56.6(12) O2i S1i C1i F2i . . . . -65.2(12) O2i S1i C1i F3i . . . . 173.7(10) O3i S1i C1i F1i . . . . 175.5(11) O3i S1i C1i F2i . . . . 53.7(12) O3i S1i C1i F3i . . . . -67.4(12) O2j S1j C1j F1j . . . . -57.1(12) O2j S1j C1j F2j . . . . 61.7(11) O2j S1j C1j F3j . . . . -179.4(10) O1j S1j C1j F1j . . . . 61.7(12) O1j S1j C1j F2j . . . . -179.6(11) O1j S1j C1j F3j . . . . -60.6(12) O3j S1j C1j F1j . . . . -176.4(10) O3j S1j C1j F2j . . . . -57.6(11) O3j S1j C1j F3j . . . . 61.3(12) O1k S1k C1k F1k . . . . 46(3) O1k S1k C1k F2k . . . . -75.1(15) O1k S1k C1k F3k . . . . 166(3) O2k S1k C1k F1k . . . . 165(3) O2k S1k C1k F2k . . . . 43.5(18) O2k S1k C1k F3k . . . . -75(3) O3k S1k C1k F1k . . . . -80(3) O3k S1k C1k F2k . . . . 158.5(17) O3k S1k C1k F3k . . . . 40(3) O1k S1k C1k F1k' . . . . 81(3) O1k S1k C1k F2k' . . . . -34(3) O1k S1k C1k F3k' . . . . -162.5(19) O2k S1k C1k F1k' . . . . -160(3) O2k S1k C1k F2k' . . . . 85(3) O2k S1k C1k F3k' . . . . -44(3) O3k S1k C1k F1k' . . . . -45(4) O3k S1k C1k F2k' . . . . -160(3) O3k S1k C1k F3k' . . . . 71(3) O1l S1l C1l F1l . . . . 151(3) O1l S1l C1l F2l . . . . -79.2(19) O1l S1l C1l F3l . . . . 42.9(14) O2l S1l C1l F1l . . . . 33(3) O2l S1l C1l F2l . . . . 162.6(18) O2l S1l C1l F3l . . . . -75.3(13) O3l S1l C1l F1l . . . . -90(3) O3l S1l C1l F2l . . . . 40(2) O3l S1l C1l F3l . . . . 162.2(13) O1l S1l C1l F1l' . . . . -169.0(14) O1l S1l C1l F2l' . . . . -46.8(16) O1l S1l C1l F3l' . . . . 83(2) O2l S1l C1l F1l' . . . . 72.8(14) O2l S1l C1l F2l' . . . . -165.0(14) O2l S1l C1l F3l' . . . . -35(3) O3l S1l C1l F1l' . . . . -49.6(15) O3l S1l C1l F2l' . . . . 72.6(16) O3l S1l C1l F3l' . . . . -157(2) #===END===================================================