Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Jacob Overgaard' _publ_contact_author_email JACOBO@CHEM.AU.DK _publ_section_title ; Experimental charge density in an oxidized trinuclear iron complex using 15 K synchrotron and 100 K conventional single crystal X-ray diffraction ; loop_ _publ_author_name 'Jacob Overgaard' 'Bo Iversen' 'F K Larsen' 'Grigore A Timco' # Attachment 'paper_Dalton_final.cif' data_conventional _database_code_depnum_ccdc_archive 'CCDC 694155' _chemical_formula_moiety 'C21 H27 Fe3 N2 O20' _chemical_formula_sum 'C21 H27 Fe3 N2 O20' _chemical_formula_weight 795 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/m 1' _symmetry_space_group_name_Hall '-P 2yb' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,1/2+Y,-Z -X,-Y,-Z +X,1/2-Y,+Z _cell_length_a 6.7693(4) _cell_length_b 20.1415(11) _cell_length_c 11.0653(6) _cell_angle_alpha 90 _cell_angle_beta 92.475(2) _cell_angle_gamma 90 _cell_volume 1507.3 #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_correction_type none #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_structure_refinement 'Koritsanszky et al, (2003)' _computing_molecular_graphics 'Koritsanszky et al, (2003)' _computing_publication_material 'Koritsanszky et al, (2003)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; calc w2 = 1/[s^2^(Fo^2^)] ; _refine_ls_extinction_method none _refine_ls_number_reflns 12943 _refine_ls_number_parameters 590 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0262 _refine_ls_R_factor_gt 0.0146 _refine_ls_wR_factor_ref 0.0257 _refine_ls_goodness_of_fit_ref 1.4871 _refine_ls_shift/su_max 0 _refine_diff_density_max 0.609 _refine_diff_density_min -0.327 _refine_diff_density_rms 0.05 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 FE(1) 0.128780(10) 0.25 1.093660(10) 0.009 0.5 FE(2) 0.288391(9) 0.332085(3) 0.853475(5) 0.009 1 O(1) 0.23199(5) 0.25 0.93228(3) 0.009 0.5 O(11) -0.08098(5) 0.31984(2) 1.05455(3) 0.021 1 O(12) 0.03086(4) 0.376620(10) 0.89694(3) 0.016 1 O(21) 0.32549(6) 0.31744(2) 1.15853(3) 0.022 1 O(22) 0.42929(5) 0.374770(10) 0.99947(3) 0.015 1 O(31) 0.16039(5) 0.305730(10) 0.69226(2) 0.016 1 O(41) 0.56141(4) 0.30577(2) 0.80192(3) 0.018 1 O(1A) 0.03238(6) 0.25 1.26197(3) 0.013 0.5 O(1B) -0.19616(7) 0.25 1.40064(4) 0.021 0.5 O(2A) 0.34040(4) 0.417830(10) 0.76331(2) 0.014 1 O(2B) 0.35070(6) 0.52674(2) 0.73553(3) 0.021 1 O(99) -0.60934(9) 0.25 1.44836(6) 0.034 0.5 N(4) 0.74391(4) 0.50755(2) 0.49402(3) 0.014 1 C(11) -0.09370(4) 0.363430(10) 0.97403(3) 0.013 1 C(21) 0.43440(4) 0.358650(10) 1.10934(3) 0.014 1 C(31) 0.12428(6) 0.25 0.64516(3) 0.012 0.5 C(41) 0.64011(7) 0.25 0.79153(5) 0.017 0.5 C(1A) -0.14755(6) 0.25 1.29490(4) 0.014 0.5 C(2A) 0.35238(5) 0.47673(2) 0.80165(3) 0.017 1 C(4A) 0.78002(4) 0.57234(2) 0.51702(3) 0.016 1 C(4B) 0.84449(5) 0.59224(2) 0.63094(4) 0.021 1 C(4C) 0.87363(6) 0.54383(3) 0.71988(4) 0.026 1 C(4D) 0.83504(6) 0.47759(3) 0.69371(4) 0.024 1 C(4E) 0.76711(4) 0.45948(2) 0.57778(3) 0.017 1 C(4F) 0.71996(7) 0.38969(2) 0.54224(5) 0.024 1 H(11) -0.225 0.39421 0.96998 0.02 1 H(21) 0.54404 0.38406 1.16659 0.021 1 H(31) 0.04977 0.25 0.55656 0.017 0.5 H(41) 0.79266 0.25 0.76582 0.025 0.5 H(1A) -0.25811 0.25 1.22114 0.02 0.5 H(2A) 0.35851 0.48427 0.8986 0.025 1 H(4) 0.69623 0.49429 0.40714 0.021 1 H(4A) 0.76313 0.60528 0.43995 0.024 1 H(4B) 0.87027 0.64425 0.65071 0.031 1 H(4C) 0.9256 0.55876 0.80973 0.038 1 H(4D) 0.84721 0.43892 0.76159 0.036 1 H(4FA) 0.68642 0.38567 0.44799 0.037 1 H(4FB) 0.84414 0.35775 0.55296 0.037 1 H(4FC) 0.60506 0.37175 0.59567 0.037 1 H(99A) -0.4722 0.25 1.42665 0.051 0.5 H(99B) -0.69658 0.25 1.37657 0.051 0.5 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 FE(1) 0.01110(3) 0.00870(3) 0.00728(3) 0 0.00123(3) 0 FE(2) 0.01106(3) 0.00740(2) 0.00813(2) 0.00035(2) 0.00088(2) -0.00055(2) O(1) 0.01240(10) 0.00790(10) 0.00790(10) 0 0.00170(10) 0 O(11) 0.02230(10) 0.02250(10) 0.01760(10) 0.00900(10) 0.00850(10) 0.01150(10) O(12) 0.01440(10) 0.01460(10) 0.02030(10) 0.00630(10) 0.00530(10) 0.00410(10) O(21) 0.02690(10) 0.02640(10) 0.01130(10) -0.00490(10) 0.00440(10) -0.01590(10) O(22) 0.01990(10) 0.01380(10) 0.01230(10) 0.00060(10) -0.00310(10) -0.00500(10) O(31) 0.02730(10) 0.01000(10) 0.01040(10) 0.00020(10) -0.00380(10) -0.00190(10) O(41) 0.01560(10) 0.01220(10) 0.02620(10) 0.00140(10) 0.00930(10) 0.00050(10) O(1A) 0.01370(10) 0.01600(10) 0.00930(10) 0 0.00300(10) 0 O(1B) 0.0173(2) 0.0330(2) 0.01190(10) 0 0.00510(10) 0 O(2A) 0.02130(10) 0.00850(10) 0.01270(10) 0.00100(10) 0.00240(10) -0.00210(10) O(2B) 0.0342(2) 0.00930(10) 0.01930(10) 0.00250(10) -0.00860(10) -0.00460(10) O(99) 0.0198(2) 0.0654(5) 0.0182(2) 0 0.0024(2) 0 N(4) 0.01580(10) 0.01350(10) 0.01310(10) 0.00250(10) 0.00000(10) 0.00060(10) C(11) 0.01196(9) 0.01362(10) 0.01479(10) 0.00269(8) 0.00145(8) 0.00312(8) C(21) 0.01520(10) 0.01530(10) 0.01120(10) -0.00230(10) -0.00040(10) -0.00480(10) C(31) 0.01610(10) 0.01030(10) 0.00890(10) 0 -0.00190(10) 0 C(41) 0.01320(10) 0.0134(2) 0.0249(2) 0 0.00800(10) 0 C(1A) 0.01350(10) 0.0174(2) 0.01040(10) 0 0.00230(10) 0 C(2A) 0.02610(10) 0.00960(10) 0.01400(10) 0.00030(10) -0.00400(10) -0.00200(10) C(4A) 0.01900(10) 0.01440(10) 0.01500(10) 0.00070(10) -0.00020(10) 0.00020(10) C(4B) 0.02210(10) 0.0221(2) 0.01770(10) -0.00540(10) 0.00010(10) 0.00280(10) C(4C) 0.0287(2) 0.0345(2) 0.01350(10) -0.00350(10) -0.00180(10) 0.01010(10) C(4D) 0.0298(2) 0.0294(2) 0.01390(10) 0.00630(10) 0.00220(10) 0.01180(10) C(4E) 0.01780(10) 0.01630(10) 0.01640(10) 0.00550(10) 0.00390(10) 0.00490(10) C(4F) 0.0256(2) 0.01530(10) 0.0327(2) 0.00740(10) 0.00800(10) 0.00270(10) #----------------------------------------------------------------------------# # MULTIPOLE PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_rho_multipole_label _atom_rho_multipole_coeff_Pv _atom_rho_multipole_coeff_P00 _atom_rho_multipole_coeff_P11 _atom_rho_multipole_coeff_P1-1 _atom_rho_multipole_coeff_P10 _atom_rho_multipole_coeff_P20 _atom_rho_multipole_coeff_P21 _atom_rho_multipole_coeff_P2-1 _atom_rho_multipole_coeff_P22 _atom_rho_multipole_coeff_P2-2 _atom_rho_multipole_coeff_P30 _atom_rho_multipole_coeff_P31 _atom_rho_multipole_coeff_P3-1 _atom_rho_multipole_coeff_P32 _atom_rho_multipole_coeff_P3-2 _atom_rho_multipole_coeff_P33 _atom_rho_multipole_coeff_P3-3 _atom_rho_multipole_coeff_P40 _atom_rho_multipole_coeff_P41 _atom_rho_multipole_coeff_P4-1 _atom_rho_multipole_coeff_P42 _atom_rho_multipole_coeff_P4-2 _atom_rho_multipole_coeff_P43 _atom_rho_multipole_coeff_P4-3 _atom_rho_multipole_coeff_P44 _atom_rho_multipole_coeff_P4-4 _atom_rho_multipole_kappa_prime _atom_rho_multipole_kappa_dprime0 _atom_rho_multipole_kappa_dprime1 _atom_rho_multipole_kappa_dprime2 _atom_rho_multipole_kappa_dprime3 _atom_rho_multipole_kappa_dprime4 FE(1) 3.055(11) 0.00 -0.012(4) -0.001(4) 0.00 0.043(6) 0.00 0.00 0.016(5) 0.003(5) 0.00 0.001(3) 0.010(4) 0.00 0.00 -0.012(3) -0.007(3) 0.007(6) 0.00 0.00 -0.047(5) -0.038(5) 0.00 0.00 0.065(5) -0.012(5) 0.952(3) 0.99 0.99 0.99 0.99 0.99 FE(2) 6.10(2) 0.00 -0.014(6) -0.018(6) 0.002(5) 0.054(8) 0.026(7) 0.034(7) 0.017(8) 0.036(8) 0.016(5) 0.007(5) -0.004(5) 0.018(5) 0.003(5) 0.007(5) -0.016(5) 0.069(8) 0.043(7) -0.023(7) -0.034(7) 0.033(7) 0.044(7) -0.074(7) -0.032(7) -0.064(7) 0.952(3) 0.99 0.99 0.99 0.99 0.99 O(1) 3.379(9) 0.00 -0.002(6) 0.007(6) 0.00 0.031(6) 0.00 0.00 0.038(5) 0.007(5) 0.00 -0.034(5) -0.009(5) 0.00 0.00 0.008(5) -0.001(5) -0.004(7) 0.00 0.00 0.002(7) 0.003(6) 0.00 0.00 0.014(6) -0.002(6) 0.9807(10) 0.77 0.77 0.77 0.77 0.77 O(11) 6.53(2) 0.00 -0.051(13) 0.060(10) -0.029(10) -0.120(12) -0.012(10) 0.020(10) -0.038(10) -0.047(10) 0.025(10) 0.002(11) 0.045(10) 0.034(9) -0.021(9) 0.071(9) -0.016(9) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9807(10) 0.77 0.77 0.77 0.77 0.77 O(12) 6.48(2) 0.00 -0.072(12) 0.018(10) -0.047(10) -0.090(11) 0.001(9) -0.025(9) -0.046(10) -0.022(10) -0.042(10) -0.019(9) -0.009(9) 0.004(8) 0.008(8) 0.076(8) 0.022(9) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9807(10) 0.77 0.77 0.77 0.77 0.77 O(21) 6.48(2) 0.00 -0.047(13) 0.033(11) 0.008(11) -0.121(12) -0.011(10) -0.019(10) -0.021(11) -0.043(10) -0.024(10) 0.003(11) 0.056(10) -0.049(9) 0.044(9) 0.080(9) -0.007(9) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9807(10) 0.77 0.77 0.77 0.77 0.77 O(22) 6.49(2) 0.00 -0.077(13) 0.056(10) 0.007(9) -0.080(10) -0.014(9) 0.007(9) -0.041(10) 0.004(10) -0.006(9) -0.028(9) 0.026(9) 0.028(9) -0.016(8) 0.083(9) 0.005(9) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9807(10) 0.77 0.77 0.77 0.77 0.77 O(31) 6.51(2) 0.00 -0.045(12) 0.024(9) 0.015(11) -0.089(10) -0.018(11) -0.009(9) -0.046(10) -0.022(9) -0.028(10) -0.011(9) 0.021(9) 0.017(9) 0.009(9) 0.069(9) -0.010(9) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9807(10) 0.77 0.77 0.77 0.77 0.77 O(41) 6.47(2) 0.00 -0.095(13) 0.049(9) 0.021(12) -0.104(11) 0.033(11) 0.028(10) -0.032(10) -0.023(9) -0.006(10) -0.029(10) 0.016(9) -0.018(10) 0.010(10) 0.073(9) 0.008(9) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9807(10) 0.77 0.77 0.77 0.77 0.77 O(1A) 3.265(12) 0.00 -0.033(8) -0.014(6) 0.00 -0.026(7) 0.00 0.00 -0.020(7) 0.041(6) 0.00 -0.004(6) 0.001(6) 0.00 0.00 0.032(6) 0.000(6) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9807(10) 0.77 0.77 0.77 0.77 0.77 O(1B) 3.208(14) 0.00 -0.008(9) -0.048(8) 0.00 -0.038(8) 0.00 0.00 -0.031(8) -0.003(7) 0.00 0.029(7) 0.004(7) 0.00 0.00 0.026(7) -0.002(7) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9807(10) 0.77 0.77 0.77 0.77 0.77 O(2A) 6.485(19) 0.00 -0.050(12) -0.052(10) 0.010(9) -0.076(10) -0.002(8) -0.017(8) -0.050(10) 0.028(9) -0.012(9) -0.009(9) 0.024(8) 0.002(8) 0.018(8) 0.088(9) -0.012(9) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9807(10) 0.77 0.77 0.77 0.77 0.77 O(2B) 6.44(2) 0.00 -0.039(13) -0.065(11) -0.041(11) -0.090(12) -0.025(10) 0.011(10) -0.031(11) -0.022(11) 0.030(11) 0.010(10) -0.004(9) -0.024(9) 0.047(9) 0.051(9) -0.019(10) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9807(10) 0.77 0.77 0.77 0.77 0.77 O(99) 3.221(16) 0.00 -0.023(8) 0.026(8) 0.00 0.029(12) 0.00 0.00 -0.027(7) 0.027(7) 0.00 0.043(9) 0.012(8) 0.00 0.00 0.029(7) 0.004(6) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.9807(10) 0.77 0.77 0.77 0.77 0.77 N(4) 5.00(5) 0.00 -0.071(12) -0.063(12) 0.00 -0.104(10) 0.00 0.00 -0.012(11) 0.024(11) 0.00 0.023(8) 0.025(8) 0.00 0.00 0.200(11) 0.026(11) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.014(4) 0.94 0.94 0.94 0.94 0.94 C(11) 4.00(4) 0.00 -0.042(15) -0.037(13) 0.00 -0.343(12) 0.00 0.00 0.016(13) 0.000(13) 0.00 0.005(13) -0.002(11) 0.00 0.00 0.401(14) 0.114(14) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.014(3) 0.89 0.89 0.89 0.89 0.89 C(21) 3.97(4) 0.00 -0.042(15) -0.038(13) 0.00 -0.338(13) 0.00 0.00 -0.010(13) -0.006(13) 0.00 -0.012(13) -0.002(12) 0.00 0.00 0.414(14) 0.104(15) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.014(3) 0.89 0.89 0.89 0.89 0.89 C(31) 2.04(2) 0.00 -0.027(9) -0.019(8) 0.00 0.083(10) 0.00 0.00 0.138(7) 0.071(7) 0.00 0.215(10) 0.059(9) 0.00 0.00 -0.049(7) -0.043(8) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.014(3) 0.89 0.89 0.89 0.89 0.89 C(41) 1.98(2) 0.00 -0.017(9) 0.004(9) 0.00 0.091(11) 0.00 0.00 0.110(8) 0.065(8) 0.00 0.212(10) 0.041(11) 0.00 0.00 -0.016(8) -0.068(8) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.014(3) 0.89 0.89 0.89 0.89 0.89 C(1A) 2.07(2) 0.00 -0.026(10) 0.009(10) 0.00 -0.148(8) 0.00 0.00 0.001(9) -0.048(9) 0.00 -0.004(8) -0.004(8) 0.00 0.00 0.205(10) -0.003(10) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.014(3) 0.89 0.89 0.89 0.89 0.89 C(2A) 4.11(4) 0.00 -0.009(14) -0.034(14) 0.00 -0.334(13) 0.00 0.00 -0.003(13) -0.030(13) 0.00 -0.022(12) -0.027(12) 0.00 0.00 0.431(15) 0.027(15) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.014(3) 0.89 0.89 0.89 0.89 0.89 C(4A) 4.28(3) 0.00 0.004(14) -0.042(13) 0.00 -0.264(11) 0.00 0.00 0.028(12) 0.033(12) 0.00 0.041(11) -0.026(10) 0.00 0.00 0.348(12) -0.002(13) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.005(2) 0.95 0.95 0.95 0.95 0.95 C(4B) 4.21(3) 0.00 0.061(15) -0.016(13) 0.00 -0.262(12) 0.00 0.00 0.023(14) 0.077(13) 0.00 -0.027(12) 0.018(11) 0.00 0.00 0.279(13) 0.024(14) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.005(2) 0.95 0.95 0.95 0.95 0.95 C(4C) 4.21(3) 0.00 0.151(17) -0.067(14) 0.00 -0.278(13) 0.00 0.00 0.073(15) -0.012(15) 0.00 -0.051(14) 0.042(12) 0.00 0.00 0.353(15) 0.040(16) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.005(2) 0.95 0.95 0.95 0.95 0.95 C(4D) 4.17(3) 0.00 0.068(16) -0.144(15) 0.00 -0.214(13) 0.00 0.00 -0.018(15) 0.028(14) 0.00 0.014(13) 0.067(12) 0.00 0.00 0.236(14) -0.009(15) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.005(2) 0.95 0.95 0.95 0.95 0.95 C(4E) 4.16(3) 0.00 -0.048(13) -0.069(14) 0.00 -0.272(11) 0.00 0.00 -0.060(13) 0.036(13) 0.00 -0.007(11) 0.047(11) 0.00 0.00 0.349(14) -0.012(15) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.005(2) 0.95 0.95 0.95 0.95 0.95 C(4F) 4.25(4) 0.00 0.044(11) -0.004(10) -0.171(14) -0.092(13) -0.013(11) -0.033(10) 0.041(10) -0.016(10) 0.229(14) 0.015(12) -0.008(11) 0.024(11) -0.021(11) 0.013(11) -0.090(12) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.005(2) 0.95 0.95 0.95 0.95 0.95 H(11) 0.723(7) 0.00 0.00 0.00 0.096(5) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20 1.20 1.20 H(21) 0.72 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20 1.20 1.20 H(31) 0.357(6) 0.00 0.00 0.00 0.046(4) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20 1.20 1.20 H(41) 0.36 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20 1.20 1.20 H(1A) 0.36 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20 1.20 1.20 H(2A) 0.72 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20 1.20 1.20 H(4) 0.647(16) 0.00 -0.023(8) -0.017(10) 0.094(14) 0.086(17) -0.001(11) 0.003(16) 0.038(12) -0.001(11) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20 1.20 1.20 H(4A) 0.72 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20 1.20 1.20 H(4B) 0.72 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20 1.20 1.20 H(4C) 0.72 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20 1.20 1.20 H(4D) 0.72 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20 1.20 1.20 H(4FA) 0.772(11) 0.00 0.00 0.00 0.100(7) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20 1.20 1.20 H(4FB) 0.77 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20 1.20 1.20 H(4FC) 0.77 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20 1.20 1.20 H(99A) 0.427(10) 0.00 0.00 0.00 0.111(7) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20 1.20 1.20 H(99B) 0.43 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20 1.20 1.20 1.20 loop_ _atom_local_axes_label _atom_local_axes_atom0 _atom_local_axes_ax1 _atom_local_axes_atom1 _atom_local_axes_atom2 _atom_local_axes_ax2 FE(1) O(1) X FE(1) C(1A) Y FE(2) O(1) Z FE(2) O(31) X O(1) FE(1) X O(1) C(31) Y O(11) C(11) X O(11) O(12) Y O(12) C(11) X O(12) O(11) Y O(21) C(21) X O(21) O(22) Y O(22) C(21) X O(22) O(21) Y O(31) C(31) X O(31) FE(2) Y O(41) C(41) X O(41) FE(2) Y O(1A) C(1A) X O(1A) O(1B) Y O(1B) C(1A) X O(1B) O(1A) Y O(2A) C(2A) X O(2A) O(2B) Y O(2B) C(2A) X O(2B) O(2A) Y O(99) H(99B) X O(99) H(99A) Y N(4) C(4A) X N(4) C(4E) Y C(11) O(11) X C(11) O(12) Y C(21) O(21) X C(21) O(22) Y C(31) O(1) X C(31) C(41) Y C(41) O(1) X C(41) C(31) Y C(1A) O(1A) X C(1A) O(1B) Y C(2A) O(2A) X C(2A) O(2B) Y C(4A) C(4B) X C(4A) N(4) Y C(4B) C(4C) X C(4B) C(4A) Y C(4C) C(4D) X C(4C) C(4B) Y C(4D) C(4E) X C(4D) C(4C) Y C(4E) N(4) X C(4E) C(4D) Y C(4F) C(4E) Z C(4F) H(4FC) Y H(11) C(11) Z H(11) O(12) Y H(21) C(21) Z H(21) O(22) Y H(31) C(31) Z H(31) O(31) Y H(41) C(41) Z H(41) O(41) Y H(1A) C(1A) Z H(1A) O(1A) Y H(2A) C(2A) Z H(2A) O(2B) Y H(4) N(4) Z H(4) C(4E) Y H(4A) C(4A) Z H(4A) N(4) Y H(4B) C(4B) Z H(4B) C(4A) Y H(4C) C(4C) Z H(4C) C(4B) Y H(4D) C(4D) Z H(4D) C(4E) Y H(4FA) C(4F) Z H(4FA) H(4FB) Y H(4FB) C(4F) Z H(4FB) H(4FA) Y H(4FC) C(4F) Z H(4FC) H(4FA) Y H(99A) O(99) Z H(99A) H(99B) Y H(99B) O(99) Z H(99B) H(99A) Y #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag FE(1) O(1) 1.9467(3) 1_555 1_555 yes FE(1) O(1) 1.9467(3) 1_555 4_555 yes FE(1) O(11) 2.0318(3) 1_555 1_555 yes FE(1) O(11) 2.0318(3) 1_555 4_555 yes FE(1) O(21) 2.0124(3) 1_555 1_555 yes FE(1) O(21) 2.0124(3) 1_555 4_555 yes FE(1) O(1A) 2.0010(4) 1_555 1_555 yes FE(1) O(1A) 2.0010(4) 1_555 4_555 yes FE(2) O(1) 1.91575(16) 1_555 1_555 yes FE(2) O(1) 1.91575(16) 1_555 4_555 yes FE(2) O(12) 2.0368(3) 1_555 1_555 yes FE(2) O(22) 2.0310(3) 1_555 1_555 yes FE(2) O(31) 2.0203(3) 1_555 1_555 yes FE(2) O(41) 2.0284(3) 1_555 1_555 yes FE(2) O(2A) 2.0334(3) 1_555 1_555 yes O(11) O(12) 2.2454(4) 1_555 1_555 yes O(11) C(11) 1.2514(4) 1_555 1_555 yes O(11) H(11) 1.9977(3) 1_555 1_555 yes O(12) C(11) 1.2543(4) 1_555 1_555 yes O(12) H(11) 1.9753(3) 1_555 1_555 yes O(12) H(4D) 2.2805(3) 1_555 1_455 yes O(21) O(22) 2.2442(4) 1_555 1_555 yes O(21) C(21) 1.2508(4) 1_555 1_555 yes O(21) H(21) 1.9964(3) 1_555 1_555 yes O(22) C(21) 1.2579(4) 1_555 1_555 yes O(22) H(21) 1.9835(3) 1_555 1_555 yes O(31) O(31) 2.2452(6) 1_555 4_555 yes O(31) C(31) 1.2572(3) 1_555 1_555 yes O(31) C(31) 1.2572(3) 1_555 4_555 yes O(31) H(31) 1.9946(3) 1_555 1_555 yes O(31) H(31) 1.9946(3) 1_555 4_555 yes O(31) H(4A) 2.3853(3) 1_555 3_666 yes O(41) O(41) 2.2466(6) 1_555 4_555 yes O(41) C(41) 1.2507(3) 1_555 1_555 yes O(41) C(41) 1.2507(3) 1_555 4_555 yes O(41) H(41) 1.9815(3) 1_555 1_555 yes O(41) H(41) 1.9815(3) 1_555 4_555 yes O(1A) O(1B) 2.2267(5) 1_555 1_555 yes O(1A) O(1B) 2.2267(5) 1_555 4_555 yes O(1A) C(1A) 1.2865(5) 1_555 1_555 yes O(1A) C(1A) 1.2865(5) 1_555 4_555 yes O(1A) H(1A) 1.9980(4) 1_555 1_555 yes O(1A) H(1A) 1.9980(4) 1_555 4_555 yes O(1A) H(99B) 2.1840(4) 1_555 1_655 yes O(1A) H(99B) 2.1840(4) 1_555 4_655 yes O(1B) C(1A) 1.2298(6) 1_555 1_555 yes O(1B) C(1A) 1.2298(6) 1_555 4_555 yes O(1B) H(31) 2.3446(5) 1_555 1_556 yes O(1B) H(31) 2.3446(5) 1_555 4_556 yes O(1B) H(1A) 2.0127(5) 1_555 1_555 yes O(1B) H(1A) 2.0127(5) 1_555 4_555 yes O(1B) H(99A) 1.9029(4) 1_555 1_555 yes O(1B) H(99A) 1.9029(4) 1_555 4_555 yes O(2A) O(2B) 2.2168(4) 1_555 1_555 yes O(2A) C(2A) 1.2615(4) 1_555 1_555 yes O(2A) H(2A) 2.0082(3) 1_555 1_555 yes O(2A) H(4A) 2.3731(3) 1_555 3_666 yes O(2B) C(2A) 1.2450(4) 1_555 1_555 yes O(2B) H(21) 2.2004(3) 1_555 3_667 yes O(2B) H(2A) 1.9964(3) 1_555 1_555 yes O(2B) H(4) 1.6524(3) 1_555 3_666 yes O(99) H(99A) 0.9690(6) 1_555 1_555 yes O(99) H(99A) 0.9690(6) 1_555 4_555 yes O(99) H(99B) 0.9690(6) 1_555 1_555 yes O(99) H(99B) 0.9690(6) 1_555 4_555 yes N(4) C(4A) 1.3499(5) 1_555 1_555 yes N(4) C(4B) 2.3621(5) 1_555 1_555 yes N(4) C(4D) 2.3476(5) 1_555 1_555 yes N(4) C(4E) 1.3451(4) 1_555 1_555 yes N(4) H(4) 1.0360(4) 1_555 1_555 yes N(4) H(4A) 2.0634(3) 1_555 1_555 yes C(11) H(11) 1.0830(3) 1_555 1_555 yes C(21) H(21) 1.0830(3) 1_555 1_555 yes C(31) H(31) 1.0830(4) 1_555 1_555 yes C(31) H(31) 1.0830(4) 1_555 4_555 yes C(41) H(41) 1.0830(4) 1_555 1_555 yes C(41) H(41) 1.0830(4) 1_555 4_555 yes C(1A) H(1A) 1.0830(4) 1_555 1_555 yes C(1A) H(1A) 1.0830(4) 1_555 4_555 yes C(2A) H(2A) 1.0830(3) 1_555 1_555 yes C(2A) H(4) 2.3924(3) 1_555 3_666 yes C(4A) C(4B) 1.3758(5) 1_555 1_555 yes C(4A) C(4C) 2.3767(6) 1_555 1_555 yes C(4A) C(4E) 2.3734(5) 1_555 1_555 yes C(4A) H(4) 2.0524(4) 1_555 1_555 yes C(4A) H(4A) 1.0830(3) 1_555 1_555 yes C(4A) H(4B) 2.1406(4) 1_555 1_555 yes C(4B) C(4C) 1.3935(6) 1_555 1_555 yes C(4B) H(4A) 2.1772(4) 1_555 1_555 yes C(4B) H(4B) 1.0830(4) 1_555 1_555 yes C(4B) H(4C) 2.1396(4) 1_555 1_555 yes C(4C) C(4D) 1.3878(7) 1_555 1_555 yes C(4C) H(4B) 2.1627(6) 1_555 1_555 yes C(4C) H(4C) 1.0830(4) 1_555 1_555 yes C(4C) H(4D) 2.1722(6) 1_555 1_555 yes C(4D) C(4E) 1.3926(6) 1_555 1_555 yes C(4D) H(4C) 2.1517(6) 1_555 1_555 yes C(4D) H(4D) 1.0830(4) 1_555 1_555 yes C(4E) C(4F) 1.4908(6) 1_555 1_555 yes C(4E) H(4) 2.0520(4) 1_555 1_555 yes C(4E) H(4D) 2.1233(4) 1_555 1_555 yes C(4E) H(4FA) 2.1223(4) 1_555 1_555 yes C(4E) H(4FB) 2.1353(4) 1_555 1_555 yes C(4E) H(4FC) 2.0939(4) 1_555 1_555 yes C(4F) H(4FA) 1.0610(5) 1_555 1_555 yes C(4F) H(4FB) 1.0610(4) 1_555 1_555 yes C(4F) H(4FC) 1.0610(4) 1_555 1_555 yes H(4) H(4A) 2.306745 1_555 1_555 yes H(4) H(4FA) 2.235834 1_555 1_555 yes H(4FA) H(4FB) 1.642312 1_555 1_555 yes H(4FA) H(4FC) 1.770257 1_555 1_555 yes H(4FB) H(4FC) 1.728924 1_555 1_555 yes H(99A) H(99B) 1.593641 1_555 1_555 yes H(99A) H(99B) 1.593641 1_555 4_555 yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O(1) FE(1) O(11) 94.591(11) 1_555 1_555 1_555 yes O(1) FE(1) O(11) 94.591(11) 1_555 1_555 4_555 yes O(1) FE(1) O(21) 93.953(12) 1_555 1_555 1_555 yes O(1) FE(1) O(21) 93.954(12) 1_555 1_555 4_555 yes O(1) FE(1) O(1A) 178.001(16) 1_555 1_555 1_555 yes O(1) FE(1) O(1A) 178.001(16) 1_555 1_555 4_555 yes O(1) FE(1) O(11) 94.591(11) 4_555 1_555 1_555 yes O(1) FE(1) O(11) 94.591(11) 4_555 1_555 4_555 yes O(1) FE(1) O(21) 93.953(12) 4_555 1_555 1_555 yes O(1) FE(1) O(21) 93.954(12) 4_555 1_555 4_555 yes O(1) FE(1) O(1A) 178.001(16) 4_555 1_555 1_555 yes O(1) FE(1) O(1A) 178.001(16) 4_555 1_555 4_555 yes O(11) FE(1) O(11) 87.64(2) 1_555 1_555 4_555 yes O(11) FE(1) O(21) 93.086(18) 1_555 1_555 1_555 yes O(11) FE(1) O(21) 171.339(13) 1_555 1_555 4_555 yes O(11) FE(1) O(1A) 86.849(12) 1_555 1_555 1_555 yes O(11) FE(1) O(1A) 86.849(12) 1_555 1_555 4_555 yes O(11) FE(1) O(21) 171.339(13) 4_555 1_555 1_555 yes O(11) FE(1) O(21) 93.086(18) 4_555 1_555 4_555 yes O(11) FE(1) O(1A) 86.849(12) 4_555 1_555 1_555 yes O(11) FE(1) O(1A) 86.849(12) 4_555 1_555 4_555 yes O(21) FE(1) O(21) 84.91(3) 1_555 1_555 4_555 yes O(21) FE(1) O(1A) 84.576(12) 1_555 1_555 1_555 yes O(21) FE(1) O(1A) 84.576(12) 1_555 1_555 4_555 yes O(21) FE(1) O(1A) 84.576(12) 4_555 1_555 1_555 yes O(21) FE(1) O(1A) 84.576(12) 4_555 1_555 4_555 yes O(1) FE(2) O(12) 94.751(12) 1_555 1_555 1_555 yes O(1) FE(2) O(22) 95.681(12) 1_555 1_555 1_555 yes O(1) FE(2) O(31) 95.115(12) 1_555 1_555 1_555 yes O(1) FE(2) O(41) 96.016(12) 1_555 1_555 1_555 yes O(1) FE(2) O(2A) 177.405(13) 1_555 1_555 1_555 yes O(1) FE(2) O(12) 94.751(12) 4_555 1_555 1_555 yes O(1) FE(2) O(22) 95.681(12) 4_555 1_555 1_555 yes O(1) FE(2) O(31) 95.115(12) 4_555 1_555 1_555 yes O(1) FE(2) O(41) 96.016(12) 4_555 1_555 1_555 yes O(1) FE(2) O(2A) 177.405(13) 4_555 1_555 1_555 yes O(12) FE(2) O(22) 90.136(13) 1_555 1_555 1_555 yes O(12) FE(2) O(31) 89.210(14) 1_555 1_555 1_555 yes O(12) FE(2) O(41) 168.906(12) 1_555 1_555 1_555 yes O(12) FE(2) O(2A) 84.850(12) 1_555 1_555 1_555 yes O(22) FE(2) O(31) 169.201(12) 1_555 1_555 1_555 yes O(22) FE(2) O(41) 86.148(14) 1_555 1_555 1_555 yes O(22) FE(2) O(2A) 86.886(12) 1_555 1_555 1_555 yes O(31) FE(2) O(41) 92.484(15) 1_555 1_555 1_555 yes O(31) FE(2) O(2A) 82.319(12) 1_555 1_555 1_555 yes O(41) FE(2) O(2A) 84.513(12) 1_555 1_555 1_555 yes FE(1) O(1) FE(2) 120.309(8) 1_555 1_555 1_555 yes FE(1) O(1) FE(2) 120.309(8) 1_555 1_555 4_555 yes FE(1) O(1) FE(2) 120.309(8) 4_555 1_555 1_555 yes FE(1) O(1) FE(2) 120.309(8) 4_555 1_555 4_555 yes FE(2) O(1) FE(2) 119.333(16) 1_555 1_555 4_555 yes FE(1) O(11) O(12) 105.188(15) 1_555 1_555 1_555 yes FE(1) O(11) C(11) 131.54(2) 1_555 1_555 1_555 yes FE(1) O(11) H(11) 160.239(17) 1_555 1_555 1_555 yes FE(1) O(11) O(12) 105.188(15) 4_555 1_555 1_555 yes FE(1) O(11) C(11) 131.54(2) 4_555 1_555 1_555 yes FE(1) O(11) H(11) 160.239(17) 4_555 1_555 1_555 yes O(12) O(11) C(11) 26.380(16) 1_555 1_555 1_555 yes O(12) O(11) H(11) 55.116(10) 1_555 1_555 1_555 yes C(11) O(11) H(11) 28.739(15) 1_555 1_555 1_555 yes FE(2) O(12) O(11) 106.289(14) 1_555 1_555 1_555 yes FE(2) O(12) C(11) 132.48(2) 1_555 1_555 1_555 yes FE(2) O(12) H(11) 161.909(16) 1_555 1_555 1_555 yes FE(2) O(12) H(4D) 122.315(14) 1_555 1_555 1_455 yes O(11) O(12) C(11) 26.315(17) 1_555 1_555 1_555 yes O(11) O(12) H(11) 56.060(11) 1_555 1_555 1_555 yes O(11) O(12) H(4D) 126.738(15) 1_555 1_555 1_455 yes C(11) O(12) H(11) 29.748(15) 1_555 1_555 1_555 yes C(11) O(12) H(4D) 101.56(2) 1_555 1_555 1_455 yes H(11) O(12) H(4D) 73.014(9) 1_555 1_555 1_455 yes FE(1) O(21) O(22) 107.003(16) 1_555 1_555 1_555 yes FE(1) O(21) C(21) 133.32(3) 1_555 1_555 1_555 yes FE(1) O(21) H(21) 161.269(17) 1_555 1_555 1_555 yes FE(1) O(21) O(22) 107.003(16) 4_555 1_555 1_555 yes FE(1) O(21) C(21) 133.32(3) 4_555 1_555 1_555 yes FE(1) O(21) H(21) 161.269(17) 4_555 1_555 1_555 yes O(22) O(21) C(21) 26.625(17) 1_555 1_555 1_555 yes O(22) O(21) H(21) 55.403(11) 1_555 1_555 1_555 yes C(21) O(21) H(21) 28.780(16) 1_555 1_555 1_555 yes FE(2) O(22) O(21) 104.731(14) 1_555 1_555 1_555 yes FE(2) O(22) C(21) 130.71(2) 1_555 1_555 1_555 yes FE(2) O(22) H(21) 158.913(16) 1_555 1_555 1_555 yes O(21) O(22) C(21) 26.465(17) 1_555 1_555 1_555 yes O(21) O(22) H(21) 55.948(11) 1_555 1_555 1_555 yes C(21) O(22) H(21) 29.486(15) 1_555 1_555 1_555 yes FE(2) O(31) O(31) 105.236(8) 1_555 1_555 4_555 yes FE(2) O(31) C(31) 131.99(2) 1_555 1_555 1_555 yes FE(2) O(31) C(31) 131.99(2) 1_555 1_555 4_555 yes FE(2) O(31) H(31) 160.977(16) 1_555 1_555 1_555 yes FE(2) O(31) H(31) 160.977(16) 1_555 1_555 4_555 yes FE(2) O(31) H(4A) 104.379(12) 1_555 1_555 3_666 yes O(31) O(31) C(31) 26.76(2) 4_555 1_555 1_555 yes O(31) O(31) C(31) 26.76(2) 4_555 1_555 4_555 yes O(31) O(31) H(31) 55.750(8) 4_555 1_555 1_555 yes O(31) O(31) H(31) 55.750(8) 4_555 1_555 4_555 yes O(31) O(31) H(4A) 138.719(7) 4_555 1_555 3_666 yes C(31) O(31) H(31) 29.007(17) 1_555 1_555 1_555 yes C(31) O(31) H(31) 29.007(17) 1_555 1_555 4_555 yes C(31) O(31) H(4A) 117.39(2) 1_555 1_555 3_666 yes C(31) O(31) H(31) 29.007(17) 4_555 1_555 1_555 yes C(31) O(31) H(31) 29.007(17) 4_555 1_555 4_555 yes C(31) O(31) H(4A) 117.39(2) 4_555 1_555 3_666 yes H(31) O(31) H(4A) 92.593(10) 1_555 1_555 3_666 yes H(31) O(31) H(4A) 92.593(10) 4_555 1_555 3_666 yes FE(2) O(41) O(41) 105.151(9) 1_555 1_555 4_555 yes FE(2) O(41) C(41) 131.12(3) 1_555 1_555 1_555 yes FE(2) O(41) C(41) 131.12(3) 1_555 1_555 4_555 yes FE(2) O(41) H(41) 160.457(17) 1_555 1_555 1_555 yes FE(2) O(41) H(41) 160.457(17) 1_555 1_555 4_555 yes O(41) O(41) C(41) 26.08(2) 4_555 1_555 1_555 yes O(41) O(41) C(41) 26.08(2) 4_555 1_555 4_555 yes O(41) O(41) H(41) 55.466(8) 4_555 1_555 1_555 yes O(41) O(41) H(41) 55.466(8) 4_555 1_555 4_555 yes C(41) O(41) H(41) 29.411(18) 1_555 1_555 1_555 yes C(41) O(41) H(41) 29.411(18) 1_555 1_555 4_555 yes C(41) O(41) H(41) 29.411(18) 4_555 1_555 1_555 yes C(41) O(41) H(41) 29.411(18) 4_555 1_555 4_555 yes FE(1) O(1A) O(1B) 155.06(2) 1_555 1_555 1_555 yes FE(1) O(1A) O(1B) 155.06(2) 1_555 1_555 4_555 yes FE(1) O(1A) C(1A) 127.97(3) 1_555 1_555 1_555 yes FE(1) O(1A) C(1A) 127.97(3) 1_555 1_555 4_555 yes FE(1) O(1A) H(1A) 98.469(16) 1_555 1_555 1_555 yes FE(1) O(1A) H(1A) 98.469(16) 1_555 1_555 4_555 yes FE(1) O(1A) H(99B) 103.938(16) 1_555 1_555 1_655 yes FE(1) O(1A) H(99B) 103.938(16) 1_555 1_555 4_655 yes FE(1) O(1A) O(1B) 155.06(2) 4_555 1_555 1_555 yes FE(1) O(1A) O(1B) 155.06(2) 4_555 1_555 4_555 yes FE(1) O(1A) C(1A) 127.97(3) 4_555 1_555 1_555 yes FE(1) O(1A) C(1A) 127.97(3) 4_555 1_555 4_555 yes FE(1) O(1A) H(1A) 98.469(16) 4_555 1_555 1_555 yes FE(1) O(1A) H(1A) 98.469(16) 4_555 1_555 4_555 yes FE(1) O(1A) H(99B) 103.938(16) 4_555 1_555 1_655 yes FE(1) O(1A) H(99B) 103.938(16) 4_555 1_555 4_655 yes O(1B) O(1A) C(1A) 27.09(2) 1_555 1_555 1_555 yes O(1B) O(1A) C(1A) 27.09(2) 1_555 1_555 4_555 yes O(1B) O(1A) H(1A) 56.592(16) 1_555 1_555 1_555 yes O(1B) O(1A) H(1A) 56.592(16) 1_555 1_555 4_555 yes O(1B) O(1A) H(99B) 101.001(19) 1_555 1_555 1_655 yes O(1B) O(1A) H(99B) 101.001(19) 1_555 1_555 4_655 yes O(1B) O(1A) C(1A) 27.09(2) 4_555 1_555 1_555 yes O(1B) O(1A) C(1A) 27.09(2) 4_555 1_555 4_555 yes O(1B) O(1A) H(1A) 56.592(16) 4_555 1_555 1_555 yes O(1B) O(1A) H(1A) 56.592(16) 4_555 1_555 4_555 yes O(1B) O(1A) H(99B) 101.001(19) 4_555 1_555 1_655 yes O(1B) O(1A) H(99B) 101.001(19) 4_555 1_555 4_655 yes C(1A) O(1A) H(1A) 29.50(2) 1_555 1_555 1_555 yes C(1A) O(1A) H(1A) 29.50(2) 1_555 1_555 4_555 yes C(1A) O(1A) H(99B) 128.09(3) 1_555 1_555 1_655 yes C(1A) O(1A) H(99B) 128.09(3) 1_555 1_555 4_655 yes C(1A) O(1A) H(1A) 29.50(2) 4_555 1_555 1_555 yes C(1A) O(1A) H(1A) 29.50(2) 4_555 1_555 4_555 yes C(1A) O(1A) H(99B) 128.09(3) 4_555 1_555 1_655 yes C(1A) O(1A) H(99B) 128.09(3) 4_555 1_555 4_655 yes H(1A) O(1A) H(99B) 157.592(18) 1_555 1_555 1_655 yes H(1A) O(1A) H(99B) 157.592(18) 1_555 1_555 4_655 yes H(1A) O(1A) H(99B) 157.592(18) 4_555 1_555 1_655 yes H(1A) O(1A) H(99B) 157.592(18) 4_555 1_555 4_655 yes O(1A) O(1B) C(1A) 28.45(2) 1_555 1_555 1_555 yes O(1A) O(1B) C(1A) 28.45(2) 1_555 1_555 4_555 yes O(1A) O(1B) H(31) 90.873(19) 1_555 1_555 1_556 yes O(1A) O(1B) H(31) 90.873(19) 1_555 1_555 4_556 yes O(1A) O(1B) H(1A) 55.961(15) 1_555 1_555 1_555 yes O(1A) O(1B) H(1A) 55.961(15) 1_555 1_555 4_555 yes O(1A) O(1B) H(99A) 145.17(3) 1_555 1_555 1_555 yes O(1A) O(1B) H(99A) 145.17(3) 1_555 1_555 4_555 yes O(1A) O(1B) C(1A) 28.45(2) 4_555 1_555 1_555 yes O(1A) O(1B) C(1A) 28.45(2) 4_555 1_555 4_555 yes O(1A) O(1B) H(31) 90.873(19) 4_555 1_555 1_556 yes O(1A) O(1B) H(31) 90.873(19) 4_555 1_555 4_556 yes O(1A) O(1B) H(1A) 55.961(15) 4_555 1_555 1_555 yes O(1A) O(1B) H(1A) 55.961(15) 4_555 1_555 4_555 yes O(1A) O(1B) H(99A) 145.17(3) 4_555 1_555 1_555 yes O(1A) O(1B) H(99A) 145.17(3) 4_555 1_555 4_555 yes C(1A) O(1B) H(31) 119.32(3) 1_555 1_555 1_556 yes C(1A) O(1B) H(31) 119.32(3) 1_555 1_555 4_556 yes C(1A) O(1B) H(1A) 27.51(2) 1_555 1_555 1_555 yes C(1A) O(1B) H(1A) 27.51(2) 1_555 1_555 4_555 yes C(1A) O(1B) H(99A) 116.72(4) 1_555 1_555 1_555 yes C(1A) O(1B) H(99A) 116.72(4) 1_555 1_555 4_555 yes C(1A) O(1B) H(31) 119.32(3) 4_555 1_555 1_556 yes C(1A) O(1B) H(31) 119.32(3) 4_555 1_555 4_556 yes C(1A) O(1B) H(1A) 27.51(2) 4_555 1_555 1_555 yes C(1A) O(1B) H(1A) 27.51(2) 4_555 1_555 4_555 yes C(1A) O(1B) H(99A) 116.72(4) 4_555 1_555 1_555 yes C(1A) O(1B) H(99A) 116.72(4) 4_555 1_555 4_555 yes H(31) O(1B) H(1A) 146.83(2) 1_556 1_555 1_555 yes H(31) O(1B) H(1A) 146.83(2) 1_556 1_555 4_555 yes H(31) O(1B) H(99A) 123.96(2) 1_556 1_555 1_555 yes H(31) O(1B) H(99A) 123.96(2) 1_556 1_555 4_555 yes H(31) O(1B) H(1A) 146.83(2) 4_556 1_555 1_555 yes H(31) O(1B) H(1A) 146.83(2) 4_556 1_555 4_555 yes H(31) O(1B) H(99A) 123.96(2) 4_556 1_555 1_555 yes H(31) O(1B) H(99A) 123.96(2) 4_556 1_555 4_555 yes H(1A) O(1B) H(99A) 89.20(2) 1_555 1_555 1_555 yes H(1A) O(1B) H(99A) 89.20(2) 1_555 1_555 4_555 yes H(1A) O(1B) H(99A) 89.20(2) 4_555 1_555 1_555 yes H(1A) O(1B) H(99A) 89.20(2) 4_555 1_555 4_555 yes FE(2) O(2A) O(2B) 156.339(18) 1_555 1_555 1_555 yes FE(2) O(2A) C(2A) 130.07(2) 1_555 1_555 1_555 yes FE(2) O(2A) H(2A) 101.896(12) 1_555 1_555 1_555 yes FE(2) O(2A) H(4A) 104.387(12) 1_555 1_555 3_666 yes O(2B) O(2A) C(2A) 27.620(18) 1_555 1_555 1_555 yes O(2B) O(2A) H(2A) 56.134(11) 1_555 1_555 1_555 yes O(2B) O(2A) H(4A) 94.154(13) 1_555 1_555 3_666 yes C(2A) O(2A) H(2A) 28.530(16) 1_555 1_555 1_555 yes C(2A) O(2A) H(4A) 121.03(2) 1_555 1_555 3_666 yes H(2A) O(2A) H(4A) 147.530(14) 1_555 1_555 3_666 yes O(2A) O(2B) C(2A) 28.016(18) 1_555 1_555 1_555 yes O(2A) O(2B) H(21) 138.695(18) 1_555 1_555 3_667 yes O(2A) O(2B) H(2A) 56.643(11) 1_555 1_555 1_555 yes O(2A) O(2B) H(4) 82.698(15) 1_555 1_555 3_666 yes C(2A) O(2B) H(21) 112.13(3) 1_555 1_555 3_667 yes C(2A) O(2B) H(2A) 28.643(17) 1_555 1_555 1_555 yes C(2A) O(2B) H(4) 110.53(3) 1_555 1_555 3_666 yes H(21) O(2B) H(2A) 84.808(13) 3_667 1_555 1_555 yes H(21) O(2B) H(4) 136.429(18) 3_667 1_555 3_666 yes H(2A) O(2B) H(4) 138.648(18) 1_555 1_555 3_666 yes H(99A) O(99) H(99B) 110.63(6) 1_555 1_555 1_555 yes H(99A) O(99) H(99B) 110.63(6) 1_555 1_555 4_555 yes H(99A) O(99) H(99B) 110.63(6) 4_555 1_555 1_555 yes H(99A) O(99) H(99B) 110.63(6) 4_555 1_555 4_555 yes C(4A) N(4) C(4B) 30.25(2) 1_555 1_555 1_555 yes C(4A) N(4) C(4D) 91.90(3) 1_555 1_555 1_555 yes C(4A) N(4) C(4E) 123.45(4) 1_555 1_555 1_555 yes C(4A) N(4) H(4) 118.09(3) 1_555 1_555 1_555 yes C(4A) N(4) H(4A) 28.255(17) 1_555 1_555 1_555 yes C(4B) N(4) C(4D) 61.65(2) 1_555 1_555 1_555 yes C(4B) N(4) C(4E) 93.21(3) 1_555 1_555 1_555 yes C(4B) N(4) H(4) 148.33(3) 1_555 1_555 1_555 yes C(4B) N(4) H(4A) 58.473(14) 1_555 1_555 1_555 yes C(4D) N(4) C(4E) 31.56(2) 1_555 1_555 1_555 yes C(4D) N(4) H(4) 150.01(3) 1_555 1_555 1_555 yes C(4D) N(4) H(4A) 120.08(2) 1_555 1_555 1_555 yes C(4E) N(4) H(4) 118.46(3) 1_555 1_555 1_555 yes C(4E) N(4) H(4A) 151.63(3) 1_555 1_555 1_555 yes H(4) N(4) H(4A) 89.87(2) 1_555 1_555 1_555 yes O(11) C(11) O(12) 127.31(3) 1_555 1_555 1_555 yes O(11) C(11) H(11) 117.51(3) 1_555 1_555 1_555 yes O(12) C(11) H(11) 115.18(3) 1_555 1_555 1_555 yes O(21) C(21) O(22) 126.91(3) 1_555 1_555 1_555 yes O(21) C(21) H(21) 117.44(3) 1_555 1_555 1_555 yes O(22) C(21) H(21) 115.65(3) 1_555 1_555 1_555 yes O(31) C(31) O(31) 126.49(4) 1_555 1_555 4_555 yes O(31) C(31) H(31) 116.74(2) 1_555 1_555 1_555 yes O(31) C(31) H(31) 116.74(2) 1_555 1_555 4_555 yes O(31) C(31) H(31) 116.74(2) 4_555 1_555 1_555 yes O(31) C(31) H(31) 116.74(2) 4_555 1_555 4_555 yes O(41) C(41) O(41) 127.83(4) 1_555 1_555 4_555 yes O(41) C(41) H(41) 116.04(2) 1_555 1_555 1_555 yes O(41) C(41) H(41) 116.04(2) 1_555 1_555 4_555 yes O(41) C(41) H(41) 116.04(2) 4_555 1_555 1_555 yes O(41) C(41) H(41) 116.04(2) 4_555 1_555 4_555 yes O(1A) C(1A) O(1B) 124.47(5) 1_555 1_555 1_555 yes O(1A) C(1A) O(1B) 124.47(5) 1_555 1_555 4_555 yes O(1A) C(1A) H(1A) 114.69(4) 1_555 1_555 1_555 yes O(1A) C(1A) H(1A) 114.69(4) 1_555 1_555 4_555 yes O(1A) C(1A) O(1B) 124.47(5) 4_555 1_555 1_555 yes O(1A) C(1A) O(1B) 124.47(5) 4_555 1_555 4_555 yes O(1A) C(1A) H(1A) 114.69(4) 4_555 1_555 1_555 yes O(1A) C(1A) H(1A) 114.69(4) 4_555 1_555 4_555 yes O(1B) C(1A) H(1A) 120.84(4) 1_555 1_555 1_555 yes O(1B) C(1A) H(1A) 120.84(4) 1_555 1_555 4_555 yes O(1B) C(1A) H(1A) 120.84(4) 4_555 1_555 1_555 yes O(1B) C(1A) H(1A) 120.84(4) 4_555 1_555 4_555 yes O(2A) C(2A) O(2B) 124.36(3) 1_555 1_555 1_555 yes O(2A) C(2A) H(2A) 117.67(3) 1_555 1_555 1_555 yes O(2A) C(2A) H(4) 84.28(2) 1_555 1_555 3_666 yes O(2B) C(2A) H(2A) 117.92(3) 1_555 1_555 1_555 yes O(2B) C(2A) H(4) 40.300(19) 1_555 1_555 3_666 yes H(2A) C(2A) H(4) 157.05(2) 1_555 1_555 3_666 yes N(4) C(4A) C(4B) 120.13(3) 1_555 1_555 1_555 yes N(4) C(4A) C(4C) 89.03(3) 1_555 1_555 1_555 yes N(4) C(4A) C(4E) 28.218(19) 1_555 1_555 1_555 yes N(4) C(4A) H(4) 26.445(16) 1_555 1_555 1_555 yes N(4) C(4A) H(4A) 115.59(3) 1_555 1_555 1_555 yes N(4) C(4A) H(4B) 145.94(3) 1_555 1_555 1_555 yes C(4B) C(4A) C(4C) 31.10(2) 1_555 1_555 1_555 yes C(4B) C(4A) C(4E) 91.91(3) 1_555 1_555 1_555 yes C(4B) C(4A) H(4) 146.58(3) 1_555 1_555 1_555 yes C(4B) C(4A) H(4A) 124.18(4) 1_555 1_555 1_555 yes C(4B) C(4A) H(4B) 25.82(2) 1_555 1_555 1_555 yes C(4C) C(4A) C(4E) 60.817(19) 1_555 1_555 1_555 yes C(4C) C(4A) H(4) 115.48(2) 1_555 1_555 1_555 yes C(4C) C(4A) H(4A) 155.09(3) 1_555 1_555 1_555 yes C(4C) C(4A) H(4B) 56.920(17) 1_555 1_555 1_555 yes C(4E) C(4A) H(4) 54.664(13) 1_555 1_555 1_555 yes C(4E) C(4A) H(4A) 143.73(3) 1_555 1_555 1_555 yes C(4E) C(4A) H(4B) 117.722(18) 1_555 1_555 1_555 yes H(4) C(4A) H(4A) 89.17(2) 1_555 1_555 1_555 yes H(4) C(4A) H(4B) 172.370(19) 1_555 1_555 1_555 yes H(4A) C(4A) H(4B) 98.45(2) 1_555 1_555 1_555 yes N(4) C(4B) C(4A) 29.619(19) 1_555 1_555 1_555 yes N(4) C(4B) C(4C) 88.62(3) 1_555 1_555 1_555 yes N(4) C(4B) H(4A) 53.887(12) 1_555 1_555 1_555 yes N(4) C(4B) H(4B) 150.19(3) 1_555 1_555 1_555 yes N(4) C(4B) H(4C) 114.90(2) 1_555 1_555 1_555 yes C(4A) C(4B) C(4C) 118.23(4) 1_555 1_555 1_555 yes C(4A) C(4B) H(4A) 24.299(18) 1_555 1_555 1_555 yes C(4A) C(4B) H(4B) 120.59(4) 1_555 1_555 1_555 yes C(4A) C(4B) H(4C) 144.51(3) 1_555 1_555 1_555 yes C(4C) C(4B) H(4A) 142.42(3) 1_555 1_555 1_555 yes C(4C) C(4B) H(4B) 121.18(4) 1_555 1_555 1_555 yes C(4C) C(4B) H(4C) 26.28(2) 1_555 1_555 1_555 yes H(4A) C(4B) H(4B) 96.38(3) 1_555 1_555 1_555 yes H(4A) C(4B) H(4C) 168.53(2) 1_555 1_555 1_555 yes H(4B) C(4B) H(4C) 94.90(2) 1_555 1_555 1_555 yes C(4A) C(4C) C(4B) 30.66(2) 1_555 1_555 1_555 yes C(4A) C(4C) C(4D) 89.72(3) 1_555 1_555 1_555 yes C(4A) C(4C) H(4B) 56.033(15) 1_555 1_555 1_555 yes C(4A) C(4C) H(4C) 149.66(5) 1_555 1_555 1_555 yes C(4A) C(4C) H(4D) 114.51(2) 1_555 1_555 1_555 yes C(4B) C(4C) C(4D) 120.38(4) 1_555 1_555 1_555 yes C(4B) C(4C) H(4B) 25.37(2) 1_555 1_555 1_555 yes C(4B) C(4C) H(4C) 118.99(5) 1_555 1_555 1_555 yes C(4B) C(4C) H(4D) 145.14(3) 1_555 1_555 1_555 yes C(4D) C(4C) H(4B) 145.74(3) 1_555 1_555 1_555 yes C(4D) C(4C) H(4C) 120.62(5) 1_555 1_555 1_555 yes C(4D) C(4C) H(4D) 24.83(2) 1_555 1_555 1_555 yes H(4B) C(4C) H(4C) 93.63(4) 1_555 1_555 1_555 yes H(4B) C(4C) H(4D) 170.25(2) 1_555 1_555 1_555 yes H(4C) C(4C) H(4D) 95.82(3) 1_555 1_555 1_555 yes N(4) C(4D) C(4C) 89.35(3) 1_555 1_555 1_555 yes N(4) C(4D) C(4E) 30.370(19) 1_555 1_555 1_555 yes N(4) C(4D) H(4C) 115.01(2) 1_555 1_555 1_555 yes N(4) C(4D) H(4D) 147.90(4) 1_555 1_555 1_555 yes C(4C) C(4D) C(4E) 119.71(4) 1_555 1_555 1_555 yes C(4C) C(4D) H(4C) 25.67(2) 1_555 1_555 1_555 yes C(4C) C(4D) H(4D) 122.61(4) 1_555 1_555 1_555 yes C(4E) C(4D) H(4C) 145.38(3) 1_555 1_555 1_555 yes C(4E) C(4D) H(4D) 117.58(5) 1_555 1_555 1_555 yes H(4C) C(4D) H(4D) 96.97(3) 1_555 1_555 1_555 yes N(4) C(4E) C(4A) 28.33(2) 1_555 1_555 1_555 yes N(4) C(4E) C(4D) 118.07(4) 1_555 1_555 1_555 yes N(4) C(4E) C(4F) 118.67(4) 1_555 1_555 1_555 yes N(4) C(4E) H(4) 26.350(18) 1_555 1_555 1_555 yes N(4) C(4E) H(4D) 144.90(3) 1_555 1_555 1_555 yes N(4) C(4E) H(4FA) 91.08(3) 1_555 1_555 1_555 yes N(4) C(4E) H(4FB) 128.60(3) 1_555 1_555 1_555 yes N(4) C(4E) H(4FC) 128.83(3) 1_555 1_555 1_555 yes C(4A) C(4E) C(4D) 89.74(3) 1_555 1_555 1_555 yes C(4A) C(4E) C(4F) 147.00(3) 1_555 1_555 1_555 yes C(4A) C(4E) H(4) 54.678(12) 1_555 1_555 1_555 yes C(4A) C(4E) H(4D) 116.58(2) 1_555 1_555 1_555 yes C(4A) C(4E) H(4FA) 119.389(18) 1_555 1_555 1_555 yes C(4A) C(4E) H(4FB) 150.520(16) 1_555 1_555 1_555 yes C(4A) C(4E) H(4FC) 149.445(17) 1_555 1_555 1_555 yes C(4D) C(4E) C(4F) 123.26(4) 1_555 1_555 1_555 yes C(4D) C(4E) H(4) 144.41(3) 1_555 1_555 1_555 yes C(4D) C(4E) H(4D) 26.88(2) 1_555 1_555 1_555 yes C(4D) C(4E) H(4FA) 150.70(3) 1_555 1_555 1_555 yes C(4D) C(4E) H(4FB) 107.30(3) 1_555 1_555 1_555 yes C(4D) C(4E) H(4FC) 106.68(3) 1_555 1_555 1_555 yes C(4F) C(4E) H(4) 92.33(3) 1_555 1_555 1_555 yes C(4F) C(4E) H(4D) 96.41(3) 1_555 1_555 1_555 yes C(4F) C(4E) H(4FA) 27.73(2) 1_555 1_555 1_555 yes C(4F) C(4E) H(4FB) 27.322(18) 1_555 1_555 1_555 yes C(4F) C(4E) H(4FC) 28.604(17) 1_555 1_555 1_555 yes H(4) C(4E) H(4D) 171.24(2) 1_555 1_555 1_555 yes H(4) C(4E) H(4FA) 64.746(12) 1_555 1_555 1_555 yes H(4) C(4E) H(4FB) 104.951(17) 1_555 1_555 1_555 yes H(4) C(4E) H(4FC) 105.857(18) 1_555 1_555 1_555 yes H(4D) C(4E) H(4FA) 124.008(17) 1_555 1_555 1_555 yes H(4D) C(4E) H(4FB) 83.257(12) 1_555 1_555 1_555 yes H(4D) C(4E) H(4FC) 81.803(12) 1_555 1_555 1_555 yes H(4FA) C(4E) H(4FB) 45.377(8) 1_555 1_555 1_555 yes H(4FA) C(4E) H(4FC) 49.647(9) 1_555 1_555 1_555 yes H(4FB) C(4E) H(4FC) 48.247(8) 1_555 1_555 1_555 yes C(4E) C(4F) H(4FA) 111.44(3) 1_555 1_555 1_555 yes C(4E) C(4F) H(4FB) 112.52(4) 1_555 1_555 1_555 yes C(4E) C(4F) H(4FC) 109.12(4) 1_555 1_555 1_555 yes H(4FA) C(4F) H(4FB) 101.42(4) 1_555 1_555 1_555 yes H(4FA) C(4F) H(4FC) 113.07(5) 1_555 1_555 1_555 yes H(4FB) C(4F) H(4FC) 109.13(3) 1_555 1_555 1_555 yes O(11) H(11) O(12) 68.824(12) 1_555 1_555 1_555 yes O(11) H(11) C(11) 33.751(18) 1_555 1_555 1_555 yes O(12) H(11) C(11) 35.075(18) 1_555 1_555 1_555 yes O(21) H(21) O(22) 68.648(12) 1_555 1_555 1_555 yes O(21) H(21) O(2B) 142.571(15) 1_555 1_555 3_667 yes O(21) H(21) C(21) 33.783(19) 1_555 1_555 1_555 yes O(22) H(21) O(2B) 129.899(12) 1_555 1_555 3_667 yes O(22) H(21) C(21) 34.867(18) 1_555 1_555 1_555 yes O(2B) H(21) C(21) 150.778(18) 3_667 1_555 1_555 yes O(31) H(31) O(31) 68.501(16) 1_555 1_555 4_555 yes O(31) H(31) O(1B) 141.744(10) 1_555 1_555 1_554 yes O(31) H(31) O(1B) 141.744(10) 1_555 1_555 4_554 yes O(31) H(31) C(31) 34.257(8) 1_555 1_555 1_555 yes O(31) H(31) C(31) 34.257(8) 1_555 1_555 4_555 yes O(31) H(31) O(1B) 141.744(10) 4_555 1_555 1_554 yes O(31) H(31) O(1B) 141.744(10) 4_555 1_555 4_554 yes O(31) H(31) C(31) 34.257(8) 4_555 1_555 1_555 yes O(31) H(31) C(31) 34.257(8) 4_555 1_555 4_555 yes O(1B) H(31) C(31) 162.54(2) 1_554 1_555 1_555 yes O(1B) H(31) C(31) 162.54(2) 1_554 1_555 4_555 yes O(1B) H(31) C(31) 162.54(2) 4_554 1_555 1_555 yes O(1B) H(31) C(31) 162.54(2) 4_554 1_555 4_555 yes O(41) H(41) O(41) 69.069(17) 1_555 1_555 4_555 yes O(41) H(41) C(41) 34.549(8) 1_555 1_555 1_555 yes O(41) H(41) C(41) 34.549(8) 1_555 1_555 4_555 yes O(41) H(41) C(41) 34.549(8) 4_555 1_555 1_555 yes O(41) H(41) C(41) 34.549(8) 4_555 1_555 4_555 yes O(1A) H(1A) O(1B) 67.447(16) 1_555 1_555 1_555 yes O(1A) H(1A) O(1B) 67.447(16) 1_555 1_555 4_555 yes O(1A) H(1A) C(1A) 35.81(2) 1_555 1_555 1_555 yes O(1A) H(1A) C(1A) 35.81(2) 1_555 1_555 4_555 yes O(1A) H(1A) O(1B) 67.447(16) 4_555 1_555 1_555 yes O(1A) H(1A) O(1B) 67.447(16) 4_555 1_555 4_555 yes O(1A) H(1A) C(1A) 35.81(2) 4_555 1_555 1_555 yes O(1A) H(1A) C(1A) 35.81(2) 4_555 1_555 4_555 yes O(1B) H(1A) C(1A) 31.64(2) 1_555 1_555 1_555 yes O(1B) H(1A) C(1A) 31.64(2) 1_555 1_555 4_555 yes O(1B) H(1A) C(1A) 31.64(2) 4_555 1_555 1_555 yes O(1B) H(1A) C(1A) 31.64(2) 4_555 1_555 4_555 yes O(2A) H(2A) O(2B) 67.223(12) 1_555 1_555 1_555 yes O(2A) H(2A) C(2A) 33.801(18) 1_555 1_555 1_555 yes O(2B) H(2A) C(2A) 33.440(19) 1_555 1_555 1_555 yes O(2B) H(4) N(4) 172.919(19) 3_666 1_555 1_555 yes O(2B) H(4) C(2A) 29.165(13) 3_666 1_555 3_666 yes O(2B) H(4) C(4A) 143.073(14) 3_666 1_555 1_555 yes O(2B) H(4) C(4E) 145.040(15) 3_666 1_555 1_555 yes O(2B) H(4) H(4A) 115.290(11) 3_666 1_555 1_555 yes O(2B) H(4) H(4FA) 86.341(11) 3_666 1_555 1_555 yes N(4) H(4) C(2A) 149.09(2) 1_555 1_555 3_666 yes N(4) H(4) C(4A) 35.47(2) 1_555 1_555 1_555 yes N(4) H(4) C(4E) 35.19(2) 1_555 1_555 1_555 yes N(4) H(4) H(4A) 63.446(19) 1_555 1_555 1_555 yes N(4) H(4) H(4FA) 94.320(19) 1_555 1_555 1_555 yes C(2A) H(4) C(4A) 114.103(12) 3_666 1_555 1_555 yes C(2A) H(4) C(4E) 171.635(11) 3_666 1_555 1_555 yes C(2A) H(4) H(4A) 86.179(7) 3_666 1_555 1_555 yes C(2A) H(4) H(4FA) 115.474(8) 3_666 1_555 1_555 yes C(4A) H(4) C(4E) 70.658(15) 1_555 1_555 1_555 yes C(4A) H(4) H(4A) 27.998(10) 1_555 1_555 1_555 yes C(4A) H(4) H(4FA) 129.764(10) 1_555 1_555 1_555 yes C(4E) H(4) H(4A) 98.622(11) 1_555 1_555 1_555 yes C(4E) H(4) H(4FA) 59.150(11) 1_555 1_555 1_555 yes H(4A) H(4) H(4FA) 157.52 1_555 1_555 1_555 yes O(31) H(4A) O(2A) 68.205(9) 3_666 1_555 3_666 yes O(31) H(4A) N(4) 155.942(11) 3_666 1_555 1_555 yes O(31) H(4A) C(4A) 157.767(19) 3_666 1_555 1_555 yes O(31) H(4A) C(4B) 129.355(13) 3_666 1_555 1_555 yes O(31) H(4A) H(4) 132.699(7) 3_666 1_555 1_555 yes O(2A) H(4A) N(4) 93.905(12) 3_666 1_555 1_555 yes O(2A) H(4A) C(4A) 130.04(2) 3_666 1_555 1_555 yes O(2A) H(4A) C(4B) 161.544(13) 3_666 1_555 1_555 yes O(2A) H(4A) H(4) 67.219(6) 3_666 1_555 1_555 yes N(4) H(4A) C(4A) 36.16(2) 1_555 1_555 1_555 yes N(4) H(4A) C(4B) 67.640(15) 1_555 1_555 1_555 yes N(4) H(4A) H(4) 26.687(10) 1_555 1_555 1_555 yes C(4A) H(4A) C(4B) 31.52(2) 1_555 1_555 1_555 yes C(4A) H(4A) H(4) 62.83(2) 1_555 1_555 1_555 yes C(4B) H(4A) H(4) 94.325(11) 1_555 1_555 1_555 yes C(4A) H(4B) C(4B) 33.59(2) 1_555 1_555 1_555 yes C(4A) H(4B) C(4C) 67.047(15) 1_555 1_555 1_555 yes C(4B) H(4B) C(4C) 33.46(3) 1_555 1_555 1_555 yes C(4B) H(4C) C(4C) 34.73(3) 1_555 1_555 1_555 yes C(4B) H(4C) C(4D) 68.440(15) 1_555 1_555 1_555 yes C(4C) H(4C) C(4D) 33.71(3) 1_555 1_555 1_555 yes O(12) H(4D) C(4C) 128.859(14) 1_655 1_555 1_555 yes O(12) H(4D) C(4D) 150.96(2) 1_655 1_555 1_555 yes O(12) H(4D) C(4E) 147.750(11) 1_655 1_555 1_555 yes C(4C) H(4D) C(4D) 32.56(3) 1_555 1_555 1_555 yes C(4C) H(4D) C(4E) 68.063(15) 1_555 1_555 1_555 yes C(4D) H(4D) C(4E) 35.54(3) 1_555 1_555 1_555 yes C(4E) H(4FA) C(4F) 40.83(2) 1_555 1_555 1_555 yes C(4E) H(4FA) H(4) 56.104(9) 1_555 1_555 1_555 yes C(4E) H(4FA) H(4FB) 67.730(9) 1_555 1_555 1_555 yes C(4E) H(4FA) H(4FC) 64.341(8) 1_555 1_555 1_555 yes C(4F) H(4FA) H(4) 96.74(2) 1_555 1_555 1_555 yes C(4F) H(4FA) H(4FB) 39.29(2) 1_555 1_555 1_555 yes C(4F) H(4FA) H(4FC) 33.46(2) 1_555 1_555 1_555 yes H(4) H(4FA) H(4FB) 117.01 1_555 1_555 1_555 yes H(4) H(4FA) H(4FC) 110.79 1_555 1_555 1_555 yes H(4FB) H(4FA) H(4FC) 60.74 1_555 1_555 1_555 yes C(4E) H(4FB) C(4F) 40.16(3) 1_555 1_555 1_555 yes C(4E) H(4FB) H(4FA) 66.893(10) 1_555 1_555 1_555 yes C(4E) H(4FB) H(4FC) 64.623(8) 1_555 1_555 1_555 yes C(4F) H(4FB) H(4FA) 39.29(3) 1_555 1_555 1_555 yes C(4F) H(4FB) H(4FC) 35.44(2) 1_555 1_555 1_555 yes H(4FA) H(4FB) H(4FC) 63.29 1_555 1_555 1_555 yes C(4E) H(4FC) C(4F) 42.27(3) 1_555 1_555 1_555 yes C(4E) H(4FC) H(4FA) 66.012(10) 1_555 1_555 1_555 yes C(4E) H(4FC) H(4FB) 67.130(8) 1_555 1_555 1_555 yes C(4F) H(4FC) H(4FA) 33.46(3) 1_555 1_555 1_555 yes C(4F) H(4FC) H(4FB) 35.44(2) 1_555 1_555 1_555 yes H(4FA) H(4FC) H(4FB) 55.97 1_555 1_555 1_555 yes O(1B) H(99A) O(99) 174.35(4) 1_555 1_555 1_555 yes O(1B) H(99A) O(99) 174.35(4) 1_555 1_555 4_555 yes O(1B) H(99A) H(99B) 150.970(14) 1_555 1_555 1_555 yes O(1B) H(99A) H(99B) 150.970(14) 1_555 1_555 4_555 yes O(1B) H(99A) O(99) 174.35(4) 4_555 1_555 1_555 yes O(1B) H(99A) O(99) 174.35(4) 4_555 1_555 4_555 yes O(1B) H(99A) H(99B) 150.970(14) 4_555 1_555 1_555 yes O(1B) H(99A) H(99B) 150.970(14) 4_555 1_555 4_555 yes O(99) H(99A) H(99B) 34.68(4) 1_555 1_555 1_555 yes O(99) H(99A) H(99B) 34.68(4) 1_555 1_555 4_555 yes O(99) H(99A) H(99B) 34.68(4) 4_555 1_555 1_555 yes O(99) H(99A) H(99B) 34.68(4) 4_555 1_555 4_555 yes O(1A) H(99B) O(99) 160.45(3) 1_455 1_555 1_555 yes O(1A) H(99B) O(99) 160.45(3) 1_455 1_555 4_555 yes O(1A) H(99B) H(99A) 164.865(9) 1_455 1_555 1_555 yes O(1A) H(99B) H(99A) 164.865(9) 1_455 1_555 4_555 yes O(1A) H(99B) O(99) 160.45(3) 4_455 1_555 1_555 yes O(1A) H(99B) O(99) 160.45(3) 4_455 1_555 4_555 yes O(1A) H(99B) H(99A) 164.865(9) 4_455 1_555 1_555 yes O(1A) H(99B) H(99A) 164.865(9) 4_455 1_555 4_555 yes O(99) H(99B) H(99A) 34.68(3) 1_555 1_555 1_555 yes O(99) H(99B) H(99A) 34.68(3) 1_555 1_555 4_555 yes O(99) H(99B) H(99A) 34.68(3) 4_555 1_555 1_555 yes O(99) H(99B) H(99A) 34.68(3) 4_555 1_555 4_555 yes data_synchrotron _database_code_depnum_ccdc_archive 'CCDC 694156' _chemical_formula_moiety 'C21 H27 Fe3 N2 O20' _chemical_formula_sum 'C21 H27 Fe3 N2 O20' _chemical_formula_weight 795 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/m 1' _symmetry_space_group_name_Hall '-P 2yb' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,1/2+Y,-Z -X,-Y,-Z +X,1/2-Y,+Z _cell_length_a 6.7535(2) _cell_length_b 20.1326(5) _cell_length_c 11.0618(3) _cell_angle_alpha 90 _cell_angle_beta 92.2830(6) _cell_angle_gamma 90 _cell_volume 1502.8(1) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_structure_refinement 'Volkov et al, (2006)' _computing_molecular_graphics 'Volkov et al, (2006)' _computing_publication_material 'Volkov et al, (2006)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; calc w2 = 1/[s^2^(Fo^2^)] ; _refine_ls_extinction_method none _refine_ls_number_reflns 20046 _refine_ls_number_parameters 590 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.043 _refine_ls_R_factor_gt 0.033 _refine_ls_wR_factor_ref 0.045 _refine_ls_goodness_of_fit_ref 1.529 _refine_ls_shift/su_max 0 _refine_diff_density_max 1.009 _refine_diff_density_min -1.036 _refine_diff_density_rms 0.134 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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_symmetry_multiplicity FE(1) 0.127525(17) 0.25 1.093759(9) 0.005 1 2 FE(2) 0.288500(12) 0.332171(4) 0.853594(7) 0.005 1 4 O(1) 0.23155(9) 0.25 0.93233(5) 0.006 1 2 O(11) -0.08297(9) 0.31995(3) 1.05480(5) 0.013 1 4 O(12) 0.03035(8) 0.37686(2) 0.89701(5) 0.01 1 4 O(21) 0.32486(10) 0.31746(3) 1.15875(5) 0.014 1 4 O(22) 0.42846(8) 0.37519(2) 0.99955(4) 0.01 1 4 O(31) 0.16039(9) 0.30581(2) 0.69236(4) 0.01 1 4 O(41) 0.56303(8) 0.30587(2) 0.80282(5) 0.011 1 4 O(1A) 0.03071(10) 0.25 1.26220(5) 0.008 1 2 O(1B) -0.19783(12) 0.25 1.40154(6) 0.013 1 2 O(2A) 0.34169(8) 0.41782(2) 0.76296(4) 0.009 1 4 O(2B) 0.35132(10) 0.52699(2) 0.73479(5) 0.013 1 4 O(99) -0.61192(16) 0.25 1.44882(9) 0.021 1 2 N(4) 0.74367(6) 0.50783(2) 0.49432(4) 0.008 1 4 C(11) -0.09527(7) 0.36365(2) 0.97413(4) 0.008 1 4 C(21) 0.43403(7) 0.35897(2) 1.10954(4) 0.009 1 4 C(31) 0.12382(10) 0.25 0.64510(5) 0.007 1 2 C(41) 0.64259(10) 0.25 0.79290(7) 0.01 1 2 C(1A) -0.14970(10) 0.25 1.29560(6) 0.009 1 2 C(2A) 0.35297(7) 0.47694(2) 0.80118(4) 0.01 1 4 C(4A) 0.78021(7) 0.57275(2) 0.51695(4) 0.01 1 4 C(4B) 0.84532(7) 0.59287(3) 0.63089(5) 0.012 1 4 C(4C) 0.87514(8) 0.54433(3) 0.72023(5) 0.014 1 4 C(4D) 0.83625(8) 0.47795(3) 0.69425(5) 0.014 1 4 C(4E) 0.76746(7) 0.45977(3) 0.57846(4) 0.01 1 4 C(4F) 0.71980(10) 0.38974(3) 0.54345(6) 0.014 1 4 H(11) -0.227487 0.394141 0.970246 0.014 1 4 H(21) 0.542286 0.384874 1.166954 0.022 1 4 H(31) 0.05038 0.25 0.556264 0.013 1 2 H(41) 0.798049 0.25 0.772353 0.019 1 2 H(1A) -0.26581 0.25 1.225192 0.023 1 2 H(2A) 0.359679 0.484835 0.898101 0.022 1 4 H(4) 0.698252 0.49309 0.40787 0.018 1 4 H(4A) 0.75856 0.606904 0.441951 0.024 1 4 H(4B) 0.873321 0.644766 0.650893 0.019 1 4 H(4C) 0.932807 0.55851 0.809277 0.031 1 4 H(4D) 0.853852 0.439368 0.762054 0.028 1 4 H(4FA) 0.684726 0.386179 0.449325 0.025 1 4 H(4FB) 0.844047 0.358307 0.559948 0.025 1 4 H(4FC) 0.61011 0.369801 0.599143 0.031 1 4 H(99A) -0.475328 0.25 1.425105 0.035 1 2 H(99B) -0.692912 0.25 1.374512 0.044 1 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 FE(1) 0.00647(4) 0.00547(4) 0.00439(3) 0 0.00057(3) 0 FE(2) 0.00645(3) 0.00468(3) 0.00482(2) 0.00019(2) 0.000425(17) -0.00029(2) O(1) 0.00804(17) 0.00496(15) 0.00482(13) 0 0.00096(12) 0 O(11) 0.01394(18) 0.01430(17) 0.01078(14) 0.00578(13) 0.00522(13) 0.00757(14) O(12) 0.00879(14) 0.00956(14) 0.01284(14) 0.00395(12) 0.00365(12) 0.00244(11) O(21) 0.01704(19) 0.01744(19) 0.00702(12) -0.00293(13) 0.00272(13) -0.01089(16) O(22) 0.01280(16) 0.00895(14) 0.00700(11) 0.00055(11) -0.00219(11) -0.00307(11) O(31) 0.01675(18) 0.00650(13) 0.00674(11) 0.00001(10) -0.00252(12) -0.00136(12) O(41) 0.00945(15) 0.00743(13) 0.01574(16) 0.00087(13) 0.00526(13) 0.00060(11) O(1A) 0.00816(18) 0.01083(19) 0.00589(15) 0 0.00154(13) 0 O(1B) 0.0108(2) 0.0200(3) 0.00755(18) 0 0.00338(17) 0 O(2A) 0.01295(15) 0.00571(12) 0.00779(12) 0.00062(10) 0.00125(11) -0.00123(10) O(2B) 0.0200(2) 0.00574(13) 0.01139(15) 0.00139(12) -0.00444(14) -0.00214(13) O(99) 0.0126(3) 0.0393(6) 0.0118(3) 0 0.0012(2) 0 N(4) 0.00972(13) 0.00799(13) 0.00741(11) 0.00131(10) -0.00018(9) 0.00010(9) C(11) 0.00715(13) 0.00848(13) 0.00888(12) 0.00181(11) 0.00091(10) 0.00199(10) C(21) 0.00896(13) 0.01012(13) 0.00652(12) -0.00145(10) -0.00021(10) -0.00335(11) C(31) 0.0093(2) 0.00664(18) 0.00558(15) 0 -0.00155(14) 0 C(41) 0.0074(2) 0.00765(19) 0.0141(2) 0 0.00426(17) 0 C(1A) 0.0078(2) 0.0114(2) 0.00655(17) 0 0.00145(15) 0 C(2A) 0.01522(18) 0.00594(13) 0.00815(13) 0.00013(11) -0.00213(11) -0.00121(11) C(4A) 0.01134(16) 0.00851(14) 0.00872(13) 0.00033(11) -0.00036(11) 0.00002(11) C(4B) 0.01302(18) 0.01266(17) 0.00957(15) -0.00266(13) -0.00042(12) 0.00120(12) C(4C) 0.0164(2) 0.0190(2) 0.00749(14) -0.00153(14) -0.00113(13) 0.00483(15) C(4D) 0.0172(2) 0.0163(2) 0.00793(14) 0.00310(14) 0.00053(13) 0.00592(15) C(4E) 0.01024(15) 0.00980(15) 0.00922(13) 0.00264(12) 0.00192(11) 0.00252(11) C(4F) 0.0156(2) 0.00918(16) 0.0179(2) 0.00389(15) 0.00435(17) 0.00125(14) #----------------------------------------------------------------------------# # MULTIPOLE PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_rho_multipole_atom_label _atom_rho_multipole_coeff_Pv _atom_rho_multipole_coeff_P00 _atom_rho_multipole_coeff_P11 _atom_rho_multipole_coeff_P1-1 _atom_rho_multipole_coeff_P10 _atom_rho_multipole_coeff_P20 _atom_rho_multipole_coeff_P21 _atom_rho_multipole_coeff_P2-1 _atom_rho_multipole_coeff_P22 _atom_rho_multipole_coeff_P2-2 _atom_rho_multipole_coeff_P30 _atom_rho_multipole_coeff_P31 _atom_rho_multipole_coeff_P3-1 _atom_rho_multipole_coeff_P32 _atom_rho_multipole_coeff_P3-2 _atom_rho_multipole_coeff_P33 _atom_rho_multipole_coeff_P3-3 _atom_rho_multipole_coeff_P40 _atom_rho_multipole_coeff_P41 _atom_rho_multipole_coeff_P4-1 _atom_rho_multipole_coeff_P42 _atom_rho_multipole_coeff_P4-2 _atom_rho_multipole_coeff_P43 _atom_rho_multipole_coeff_P4-3 _atom_rho_multipole_coeff_P44 _atom_rho_multipole_coeff_P4-4 _atom_rho_multipole_kappa _atom_rho_multipole_kappa_prime0 _atom_rho_multipole_kappa_prime1 _atom_rho_multipole_kappa_prime2 _atom_rho_multipole_kappa_prime3 _atom_rho_multipole_kappa_prime4 _atom_rho_multipole_radial_slater_n0 _atom_rho_multipole_radial_slater_zeta0 _atom_rho_multipole_radial_slater_n1 _atom_rho_multipole_radial_slater_zeta1 _atom_rho_multipole_radial_slater_n2 _atom_rho_multipole_radial_slater_zeta2 _atom_rho_multipole_radial_slater_n3 _atom_rho_multipole_radial_slater_zeta3 _atom_rho_multipole_radial_slater_n4 _atom_rho_multipole_radial_slater_zeta4 FE(1) 3.095(14) 0 0.021(6) 0.012(6) 0 0.004(8) 0 0 0.017(8) 0.041(8) 0 0.005(6) 0.009(6) 0 0 0.030(6) -0.007(6) -0.026(9) 0 0 -0.072(9) -0.035(9) 0 0 0.017(8) -0.039(9) 0.995(4) 1 1 1 1 1 4 7.4532 4 7.4532 4 7.4532 4 7.4532 4 7.4532 FE(2) 6.17(2) 0 0.022(8) 0.007(9) 0.002(8) 0.050(11) -0.021(10) 0.031(11) 0.058(11) 0.044(11) -0.009(10) 0.015(8) -0.012(9) 0.007(9) -0.009(9) -0.023(9) 0.008(9) 0.037(14) 0.085(12) -0.034(12) -0.015(13) -0.038(12) 0.047(12) -0.052(13) 0.063(12) -0.059(12) 0.995(4) 1 1 1 1 1 4 7.4532 4 7.4532 4 7.4532 4 7.4532 4 7.4532 O(1) 3.428(12) 0 -0.021(7) 0.007(7) 0 0.020(8) 0 0 0.023(8) -0.008(8) 0 -0.018(7) 0.010(7) 0 0 -0.003(8) 0.001(7) 0.002(10) 0 0 -0.009(10) 0.009(10) 0 0 -0.010(9) 0.001(9) 0.9942(13) 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466 O(11) 6.63(2) 0 -0.012(13) 0.051(12) 0.019(13) -0.081(15) 0.013(13) 0.014(13) -0.032(13) -0.044(13) -0.003(14) 0.036(13) 0.002(13) 0.011(12) -0.016(13) 0.045(12) -0.008(12) 0 0 0 0 0 0 0 0 0 0.9942(13) 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466 O(12) 6.70(2) 0 -0.029(13) -0.003(11) -0.056(12) -0.052(14) 0.034(12) -0.034(12) -0.036(12) -0.002(12) 0.006(13) -0.019(13) 0.002(12) 0.002(12) -0.011(12) 0.045(12) 0.021(12) 0 0 0 0 0 0 0 0 0 0.9942(13) 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466 O(21) 6.60(2) 0 -0.015(14) 0.039(12) 0.034(14) -0.079(15) -0.002(13) -0.013(14) -0.027(13) -0.026(13) -0.019(14) 0.002(14) 0.036(14) 0.004(12) 0.012(13) 0.059(12) 0.012(12) 0 0 0 0 0 0 0 0 0 0.9942(13) 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466 O(22) 6.63(2) 0 -0.046(13) 0.014(11) 0.020(12) -0.094(13) 0.004(12) 0.019(12) -0.016(12) -0.028(12) -0.018(13) -0.008(12) 0.006(12) -0.007(12) -0.007(12) 0.059(11) 0.014(12) 0 0 0 0 0 0 0 0 0 0.9942(13) 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466 O(31) 6.67(2) 0 -0.033(13) 0.011(11) -0.047(13) -0.046(14) -0.015(13) -0.005(12) -0.055(12) -0.024(11) 0.002(14) 0.003(13) -0.009(12) -0.010(12) 0.023(13) 0.039(12) 0.012(11) 0 0 0 0 0 0 0 0 0 0.9942(13) 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466 O(41) 6.55(2) 0 -0.048(13) -0.006(11) 0.028(13) -0.046(14) -0.021(14) 0.010(13) -0.035(13) -0.004(12) 0.005(14) -0.024(12) 0.027(12) -0.022(13) -0.017(13) 0.053(12) -0.003(12) 0 0 0 0 0 0 0 0 0 0.9942(13) 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466 O(1A) 3.360(15) 0 -0.016(9) -0.007(8) 0 -0.020(9) 0 0 -0.027(8) 0.001(8) 0 -0.023(8) 0.019(8) 0 0 0.020(8) -0.011(8) 0 0 0 0 0 0 0 0 0 0.9942(13) 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466 O(1B) 3.250(16) 0 -0.011(9) -0.029(9) 0 -0.058(10) 0 0 -0.033(9) 0.009(9) 0 0.003(9) -0.001(9) 0 0 0.013(9) -0.008(9) 0 0 0 0 0 0 0 0 0 0.9942(13) 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466 O(2A) 6.59(2) 0 -0.042(12) 0.010(11) 0.036(11) -0.065(13) 0.001(12) -0.003(12) -0.081(12) 0.018(12) -0.008(12) -0.006(13) 0.012(12) 0.018(12) 0.014(11) 0.043(11) 0.015(11) 0 0 0 0 0 0 0 0 0 0.9942(13) 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466 O(2B) 6.59(2) 0 -0.002(13) -0.012(12) -0.002(13) -0.095(15) 0.009(13) 0.025(13) -0.039(13) -0.015(13) 0.003(14) -0.013(14) -0.002(13) -0.014(12) 0.023(13) 0.039(12) -0.020(12) 0 0 0 0 0 0 0 0 0 0.9942(13) 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466 O(99) 3.11(2) 0 0.004(10) 0.005(10) 0 0.051(14) 0 0 -0.007(10) 0.028(10) 0 0.015(11) 0.010(11) 0 0 0.030(10) 0.003(9) 0 0 0 0 0 0 0 0 0 0.9942(13) 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466 N(4) 5.01(6) 0 -0.056(15) 0.012(16) 0 -0.129(15) 0 0 -0.016(15) 0.027(15) 0 -0.009(14) 0.010(14) 0 0 0.170(16) -0.006(17) 0 0 0 0 0 0 0 0 0 1.037(5) 1 1 1 1 1 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936 C(11) 3.65(4) 0 -0.008(16) 0.004(15) 0 -0.262(15) 0 0 -0.002(15) 0.017(16) 0 0.003(17) 0.011(17) 0 0 0.279(19) 0.089(18) 0 0 0 0 0 0 0 0 0 1.087(4) 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762 C(21) 3.56(4) 0 -0.015(16) -0.051(14) 0 -0.279(16) 0 0 -0.014(16) -0.014(16) 0 -0.051(17) 0.016(17) 0 0 0.312(19) 0.042(18) 0 0 0 0 0 0 0 0 0 1.087(4) 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762 C(31) 1.83(2) 0 0.009(10) -0.019(10) 0 0.077(12) 0 0 0.100(10) 0.044(9) 0 0.151(13) 0.052(12) 0 0 -0.021(11) -0.027(11) 0 0 0 0 0 0 0 0 0 1.087(4) 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762 C(41) 1.74(2) 0 -0.017(11) 0.018(10) 0 0.090(12) 0 0 0.069(10) 0.038(10) 0 0.183(13) 0.043(13) 0 0 0.014(12) -0.032(11) 0 0 0 0 0 0 0 0 0 1.087(4) 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762 C(1A) 1.80(2) 0 -0.024(11) 0.015(11) 0 -0.113(11) 0 0 -0.001(11) -0.032(11) 0 0.009(12) 0.023(11) 0 0 0.124(14) 0.009(13) 0 0 0 0 0 0 0 0 0 1.087(4) 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762 C(2A) 3.57(4) 0 0.017(15) -0.017(15) 0 -0.270(16) 0 0 0.016(15) -0.024(15) 0 -0.064(18) 0.025(18) 0 0 0.309(19) -0.012(18) 0 0 0 0 0 0 0 0 0 1.087(4) 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762 C(4A) 4.13(4) 0 0.062(18) -0.004(16) 0 -0.233(16) 0 0 0.034(16) 0.019(16) 0 0.049(18) -0.023(17) 0 0 0.294(18) -0.030(19) 0 0 0 0 0 0 0 0 0 1.051(3) 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762 C(4B) 4.03(3) 0 0.084(18) 0.032(17) 0 -0.253(17) 0 0 0.021(18) 0.011(17) 0 -0.049(19) -0.002(17) 0 0 0.230(19) -0.05(2) 0 0 0 0 0 0 0 0 0 1.051(3) 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762 C(4C) 4.01(4) 0 0.12(2) -0.019(17) 0 -0.246(18) 0 0 0.033(19) -0.005(18) 0 -0.00(2) 0.031(18) 0 0 0.28(2) 0.05(2) 0 0 0 0 0 0 0 0 0 1.051(3) 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762 C(4D) 4.08(4) 0 0.054(19) -0.044(18) 0 -0.225(18) 0 0 0.030(18) -0.046(18) 0 0.023(19) 0.066(18) 0 0 0.209(19) -0.02(2) 0 0 0 0 0 0 0 0 0 1.051(3) 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762 C(4E) 3.98(4) 0 -0.041(18) -0.012(18) 0 -0.218(16) 0 0 -0.085(18) 0.026(17) 0 -0.008(18) 0.049(18) 0 0 0.25(2) -0.04(2) 0 0 0 0 0 0 0 0 0 1.051(3) 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762 C(4F) 4.03(5) 0 -0.012(14) -0.022(13) -0.051(18) -0.035(18) -0.034(15) -0.013(14) -0.009(14) -0.040(14) 0.20(2) 0.030(18) -0.038(16) 0.025(17) -0.018(17) -0.020(17) -0.102(18) 0 0 0 0 0 0 0 0 0 1.051(3) 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762 H(11) 0.866(10) 0 0 0 0.151(7) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2 H(21) 0.8656 0 0 0 0.1513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2 H(31) 0.470(10) 0 0 0 0.078(7) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2 H(41) 0.4699 0 0 0 0.0781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2 H(1A) 0.4699 0 0 0 0.0781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2 H(2A) 0.8656 0 0 0 0.1513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2 H(4) 0.82(3) 0 -0.010(12) -0.053(14) 0.13(2) 0.13(3) -0.029(18) -0.02(2) 0.041(18) 0.036(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2 H(4A) 0.8656 0 0 0 0.1513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2 H(4B) 0.8656 0 0 0 0.1513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2 H(4C) 0.8656 0 0 0 0.1513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2 H(4D) 0.8656 0 0 0 0.1513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2 H(4FA) 0.853(15) 0 0 0 0.132(11) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2 H(4FB) 0.8534 0 0 0 0.132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2 H(4FC) 0.8534 0 0 0 0.132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2 H(99A) 0.426(12) 0 0 0 0.122(10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2 H(99B) 0.426 0 0 0 0.1224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2 loop_ _atom_local_axes_atom_label _atom_local_axes_atom0 _atom_local_axes_ax1 _atom_local_axes_atom1 _atom_local_axes_atom2 _atom_local_axes_ax2 FE(1) O(1) X FE(1) C(1A) Y FE(2) O(1) Z FE(2) O(31) X O(1) FE(1) X O(1) C(31) Y O(11) C(11) X O(11) O(12) Y O(12) C(11) X O(12) O(11) Y O(21) C(21) X O(21) O(22) Y O(22) C(21) X O(22) O(21) Y O(31) C(31) X O(31) FE(2) Y O(41) C(41) X O(41) FE(2) Y O(1A) C(1A) X O(1A) O(1B) Y O(1B) C(1A) X O(1B) O(1A) Y O(2A) C(2A) X O(2A) O(2B) Y O(2B) C(2A) X O(2B) O(2A) Y O(99) H(99B) X O(99) H(99A) Y N(4) C(4A) X N(4) C(4E) Y C(11) O(11) X C(11) O(12) Y C(21) O(21) X C(21) O(22) Y C(31) O(1) X C(31) C(41) Y C(41) O(1) X C(41) C(31) Y C(1A) O(1A) X C(1A) O(1B) Y C(2A) O(2A) X C(2A) O(2B) Y C(4A) C(4B) X C(4A) N(4) Y C(4B) C(4C) X C(4B) C(4A) Y C(4C) C(4D) X C(4C) C(4B) Y C(4D) C(4E) X C(4D) C(4C) Y C(4E) N(4) X C(4E) C(4D) Y C(4F) C(4E) Z C(4F) H(4FC) Y H(11) C(11) Z H(11) O(12) Y H(21) C(21) Z H(21) O(22) Y H(31) C(31) Z H(31) O(31) Y H(41) C(41) Z H(41) O(41) Y H(1A) C(1A) Z H(1A) O(1A) Y H(2A) C(2A) Z H(2A) O(2B) Y H(4) N(4) Z H(4) C(4E) Y H(4A) C(4A) Z H(4A) N(4) Y H(4B) C(4B) Z H(4B) C(4A) Y H(4C) C(4C) Z H(4C) C(4B) Y H(4D) C(4D) Z H(4D) C(4E) Y H(4FA) C(4F) Z H(4FA) H(4FB) Y H(4FB) C(4F) Z H(4FB) H(4FA) Y H(4FC) C(4F) Z H(4FC) H(4FA) Y H(99A) O(99) Z H(99A) H(99B) Y H(99B) O(99) Z H(99B) H(99A) Y #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag FE(1) O(1) 1.9448(5) 1_555 1_555 yes FE(1) O(1) 1.9448(5) 1_555 4_555 yes FE(1) O(11) 2.0349(5) 1_555 1_555 yes FE(1) O(11) 2.0349(5) 1_555 4_555 yes FE(1) O(21) 2.0151(5) 1_555 1_555 yes FE(1) O(21) 2.0151(5) 1_555 4_555 yes FE(1) O(1A) 1.9991(6) 1_555 1_555 yes FE(1) O(1A) 1.9991(6) 1_555 4_555 yes FE(2) O(1) 1.9157(3) 1_555 1_555 yes FE(2) O(1) 1.9157(3) 1_555 4_555 yes FE(2) O(12) 2.0363(5) 1_555 1_555 yes FE(2) O(22) 2.0319(5) 1_555 1_555 yes FE(2) O(31) 2.0219(5) 1_555 1_555 yes FE(2) O(41) 2.0289(5) 1_555 1_555 yes FE(2) O(2A) 2.0338(4) 1_555 1_555 yes O(11) O(12) 2.2476(7) 1_555 1_555 yes O(11) O(1A) 2.7741(7) 1_555 1_555 yes O(11) O(1A) 2.7741(7) 1_555 4_555 yes O(11) H(11) 1.9965(5) 1_555 1_555 yes O(11) H(1A) 2.6918(5) 1_555 1_555 yes O(11) H(1A) 2.6918(5) 1_555 4_555 yes O(12) O(2A) 2.7474(7) 1_555 1_555 yes O(12) H(11) 1.9804(5) 1_555 1_555 yes O(12) H(4D) 2.2564(5) 1_555 1_455 yes O(21) O(21) 2.7161(13) 1_555 4_555 yes O(21) O(22) 2.2451(7) 1_555 1_555 yes O(21) O(1A) 2.6984(8) 1_555 1_555 yes O(21) O(1A) 2.6984(8) 1_555 4_555 yes O(21) H(21) 1.9990(5) 1_555 1_555 yes O(21) H(4B) 2.6511(6) 1_555 3_667 yes O(21) H(99B) 2.7528(6) 1_555 1_655 yes O(21) H(99B) 2.7528(6) 1_555 4_655 yes O(22) O(41) 2.7689(7) 1_555 1_555 yes O(22) O(2A) 2.7941(6) 1_555 1_555 yes O(22) H(11) 2.3894(5) 1_555 1_655 yes O(22) H(21) 1.9861(4) 1_555 1_555 yes O(22) H(2A) 2.5112(5) 1_555 1_555 yes O(31) O(31) 2.2473(9) 1_555 4_555 yes O(31) O(2A) 2.6680(7) 1_555 1_555 yes O(31) H(31) 1.9980(5) 1_555 1_555 yes O(31) H(31) 1.9980(5) 1_555 4_555 yes O(31) H(4A) 2.3790(5) 1_555 3_666 yes O(31) H(4FB) 2.7527(5) 1_555 1_455 yes O(41) O(41) 2.2494(10) 1_555 4_555 yes O(41) O(2A) 2.7307(7) 1_555 1_555 yes O(41) H(41) 1.9851(5) 1_555 1_555 yes O(41) H(41) 1.9851(5) 1_555 4_555 yes O(41) H(4FC) 2.6252(5) 1_555 1_555 yes O(1A) O(1B) 2.2243(9) 1_555 1_555 yes O(1A) O(1B) 2.2243(9) 1_555 4_555 yes O(1A) H(1A) 2.0279(7) 1_555 1_555 yes O(1A) H(1A) 2.0279(7) 1_555 4_555 yes O(1A) H(4B) 2.4048(3) 1_555 2_647 yes O(1A) H(4B) 2.4048(3) 1_555 3_667 yes O(1A) H(99B) 2.2006(7) 1_555 1_655 yes O(1A) H(99B) 2.2006(7) 1_555 4_655 yes O(1B) H(31) 2.3475(8) 1_555 1_556 yes O(1B) H(31) 2.3475(8) 1_555 4_556 yes O(1B) H(1A) 1.9862(7) 1_555 1_555 yes O(1B) H(1A) 1.9862(7) 1_555 4_555 yes O(1B) H(99A) 1.9024(8) 1_555 1_555 yes O(1B) H(99A) 1.9024(8) 1_555 4_555 yes O(2A) O(2B) 2.2211(7) 1_555 1_555 yes O(2A) H(2A) 2.0138(5) 1_555 1_555 yes O(2A) H(4) 2.6115(4) 1_555 3_666 yes O(2A) H(4A) 2.3920(5) 1_555 3_666 yes O(2A) H(4FC) 2.7868(5) 1_555 1_555 yes O(2B) N(4) 2.6826(7) 1_555 3_666 yes O(2B) H(21) 2.1873(5) 1_555 3_667 yes O(2B) H(2A) 1.9947(5) 1_555 1_555 yes O(2B) H(4FA) 2.6877(5) 1_555 3_666 yes O(99) H(31) 2.6135(10) 1_555 1_456 yes O(99) H(31) 2.6135(10) 1_555 4_456 yes N(4) C(4B) 2.3669(7) 1_555 1_555 yes N(4) C(4C) 2.7196(7) 1_555 1_555 yes N(4) C(4D) 2.3523(7) 1_555 1_555 yes N(4) C(4F) 2.4454(7) 1_555 1_555 yes N(4) H(4A) 2.0807(5) 1_555 1_555 yes N(4) H(4FA) 2.5275(5) 1_555 1_555 yes C(31) H(41) 2.6586(6) 1_555 1_455 yes C(31) H(41) 2.6586(6) 1_555 4_455 yes C(1A) H(99A) 2.6720(7) 1_555 1_555 yes C(1A) H(99A) 2.6720(7) 1_555 4_555 yes C(2A) H(4) 2.4016(5) 1_555 3_666 yes C(4A) C(4C) 2.3832(7) 1_555 1_555 yes C(4A) C(4D) 2.7519(7) 1_555 1_555 yes C(4A) C(4E) 2.3767(7) 1_555 1_555 yes C(4A) H(4) 2.0691(5) 1_555 1_555 yes C(4A) H(4B) 2.1491(5) 1_555 1_555 yes C(4B) C(4D) 2.4191(9) 1_555 1_555 yes C(4B) C(4E) 2.7874(8) 1_555 1_555 yes C(4B) H(4A) 2.1664(5) 1_555 1_555 yes C(4B) H(4C) 2.1515(6) 1_555 1_555 yes C(4C) C(4E) 2.4075(8) 1_555 1_555 yes C(4C) H(4B) 2.1625(7) 1_555 1_555 yes C(4C) H(4D) 2.1692(7) 1_555 1_555 yes C(4D) C(4F) 2.5397(10) 1_555 1_555 yes C(4D) H(4C) 2.1468(7) 1_555 1_555 yes C(4E) H(4) 2.0394(5) 1_555 1_555 yes C(4E) H(4D) 2.1306(5) 1_555 1_555 yes C(4E) H(4FA) 2.1175(6) 1_555 1_555 yes C(4E) H(4FB) 2.1190(5) 1_555 1_555 yes C(4E) H(4FC) 2.1170(5) 1_555 1_555 yes C(4F) H(4) 2.5656(5) 1_555 1_555 yes C(4F) H(4D) 2.7369(7) 1_555 1_555 yes H(11) H(21) 2.73068008299 1_555 1_455 yes H(11) H(4D) 2.5564302936981 1_555 1_455 yes H(31) H(4FB) 2.5889252765339 1_555 1_455 yes H(31) H(4FB) 2.5889237763179 1_555 4_455 yes H(31) H(99B) 2.7065599999267 1_555 1_654 yes H(31) H(99B) 2.7065599999267 1_555 4_654 yes H(1A) H(99A) 2.6724048365159 1_555 1_555 yes H(1A) H(99A) 2.6724048365159 1_555 4_555 yes H(4) H(4A) 2.3550288225654 1_555 1_555 yes H(4) H(4FA) 2.2033557889769 1_555 1_555 yes H(4A) H(4B) 2.5260630033835 1_555 1_555 yes H(4A) H(4FB) 2.7745682667187 1_555 3_766 yes H(4A) H(4FC) 2.5564789398936 1_555 3_666 yes H(4B) H(4C) 2.488071603676 1_555 1_555 yes H(4B) H(99B) 2.4545446250158 1_555 2_557 yes H(4B) H(99B) 2.4545446250158 1_555 3_567 yes H(4C) H(4D) 2.5076818693995 1_555 1_555 yes H(4D) H(4FB) 2.7665981642751 1_555 1_555 yes H(4D) H(4FC) 2.7717215651417 1_555 1_555 yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O(1) FE(1) O(11) 94.612(19) 1_555 1_555 1_555 yes O(1) FE(1) O(11) 94.612(19) 1_555 1_555 4_555 yes O(1) FE(1) O(21) 93.99(2) 1_555 1_555 1_555 yes O(1) FE(1) O(21) 93.99(2) 1_555 1_555 4_555 yes O(1) FE(1) O(1A) 177.92(3) 1_555 1_555 1_555 yes O(1) FE(1) O(1A) 177.92(3) 1_555 1_555 4_555 yes O(1) FE(1) O(11) 94.612(19) 4_555 1_555 1_555 yes O(1) FE(1) O(11) 94.612(19) 4_555 1_555 4_555 yes O(1) FE(1) O(21) 93.99(2) 4_555 1_555 1_555 yes O(1) FE(1) O(21) 93.99(2) 4_555 1_555 4_555 yes O(1) FE(1) O(1A) 177.92(3) 4_555 1_555 1_555 yes O(1) FE(1) O(1A) 177.92(3) 4_555 1_555 4_555 yes O(11) FE(1) O(11) 87.58(4) 1_555 1_555 4_555 yes O(11) FE(1) O(21) 93.19(3) 1_555 1_555 1_555 yes O(11) FE(1) O(21) 171.27(2) 1_555 1_555 4_555 yes O(11) FE(1) O(1A) 86.89(2) 1_555 1_555 1_555 yes O(11) FE(1) O(1A) 86.89(2) 1_555 1_555 4_555 yes O(11) FE(1) O(21) 171.27(2) 4_555 1_555 1_555 yes O(11) FE(1) O(21) 93.19(3) 4_555 1_555 4_555 yes O(11) FE(1) O(1A) 86.89(2) 4_555 1_555 1_555 yes O(11) FE(1) O(1A) 86.89(2) 4_555 1_555 4_555 yes O(21) FE(1) O(21) 84.74(4) 1_555 1_555 4_555 yes O(21) FE(1) O(1A) 84.47(2) 1_555 1_555 1_555 yes O(21) FE(1) O(1A) 84.47(2) 1_555 1_555 4_555 yes O(21) FE(1) O(1A) 84.47(2) 4_555 1_555 1_555 yes O(21) FE(1) O(1A) 84.47(2) 4_555 1_555 4_555 yes O(1) FE(2) O(12) 94.88(2) 1_555 1_555 1_555 yes O(1) FE(2) O(22) 95.87(2) 1_555 1_555 1_555 yes O(1) FE(2) O(31) 95.04(2) 1_555 1_555 1_555 yes O(1) FE(2) O(41) 95.89(2) 1_555 1_555 1_555 yes O(1) FE(2) O(2A) 177.30(2) 1_555 1_555 1_555 yes O(1) FE(2) O(12) 94.88(2) 4_555 1_555 1_555 yes O(1) FE(2) O(22) 95.87(2) 4_555 1_555 1_555 yes O(1) FE(2) O(31) 95.04(2) 4_555 1_555 1_555 yes O(1) FE(2) O(41) 95.89(2) 4_555 1_555 1_555 yes O(1) FE(2) O(2A) 177.30(2) 4_555 1_555 1_555 yes O(12) FE(2) O(22) 89.99(2) 1_555 1_555 1_555 yes O(12) FE(2) O(31) 89.07(2) 1_555 1_555 1_555 yes O(12) FE(2) O(41) 168.83(2) 1_555 1_555 1_555 yes O(12) FE(2) O(2A) 84.91(2) 1_555 1_555 1_555 yes O(22) FE(2) O(31) 169.091(19) 1_555 1_555 1_555 yes O(22) FE(2) O(41) 85.98(2) 1_555 1_555 1_555 yes O(22) FE(2) O(2A) 86.823(19) 1_555 1_555 1_555 yes O(31) FE(2) O(41) 92.92(2) 1_555 1_555 1_555 yes O(31) FE(2) O(2A) 82.268(19) 1_555 1_555 1_555 yes O(41) FE(2) O(2A) 84.47(2) 1_555 1_555 1_555 yes FE(1) O(1) FE(2) 120.255(13) 1_555 1_555 1_555 yes FE(1) O(1) FE(2) 120.255(13) 1_555 1_555 4_555 yes FE(1) O(1) FE(2) 120.255(13) 4_555 1_555 1_555 yes FE(1) O(1) FE(2) 120.255(13) 4_555 1_555 4_555 yes FE(2) O(1) FE(2) 119.44(3) 1_555 1_555 4_555 yes FE(1) O(11) O(12) 105.11(3) 1_555 1_555 1_555 yes FE(1) O(11) O(1A) 46.018(15) 1_555 1_555 1_555 yes FE(1) O(11) O(1A) 46.018(15) 1_555 1_555 4_555 yes FE(1) O(11) H(11) 160.28(3) 1_555 1_555 1_555 yes FE(1) O(11) H(1A) 79.966(17) 1_555 1_555 1_555 yes FE(1) O(11) H(1A) 79.966(17) 1_555 1_555 4_555 yes FE(1) O(11) O(12) 105.11(3) 4_555 1_555 1_555 yes FE(1) O(11) O(1A) 46.018(15) 4_555 1_555 1_555 yes FE(1) O(11) O(1A) 46.018(15) 4_555 1_555 4_555 yes FE(1) O(11) H(11) 160.28(3) 4_555 1_555 1_555 yes FE(1) O(11) H(1A) 79.966(17) 4_555 1_555 1_555 yes FE(1) O(11) H(1A) 79.966(17) 4_555 1_555 4_555 yes O(12) O(11) O(1A) 144.04(3) 1_555 1_555 1_555 yes O(12) O(11) O(1A) 144.04(3) 1_555 1_555 4_555 yes O(12) O(11) H(11) 55.247(18) 1_555 1_555 1_555 yes O(12) O(11) H(1A) 172.04(3) 1_555 1_555 1_555 yes O(12) O(11) H(1A) 172.04(3) 1_555 1_555 4_555 yes O(1A) O(11) H(11) 151.80(3) 1_555 1_555 1_555 yes O(1A) O(11) H(1A) 43.524(15) 1_555 1_555 1_555 yes O(1A) O(11) H(1A) 43.524(15) 1_555 1_555 4_555 yes O(1A) O(11) H(11) 151.80(3) 4_555 1_555 1_555 yes O(1A) O(11) H(1A) 43.524(15) 4_555 1_555 1_555 yes O(1A) O(11) H(1A) 43.524(15) 4_555 1_555 4_555 yes H(11) O(11) H(1A) 119.35(2) 1_555 1_555 1_555 yes H(11) O(11) H(1A) 119.35(2) 1_555 1_555 4_555 yes FE(2) O(12) O(11) 106.21(2) 1_555 1_555 1_555 yes FE(2) O(12) O(2A) 47.506(14) 1_555 1_555 1_555 yes FE(2) O(12) H(11) 161.65(3) 1_555 1_555 1_555 yes FE(2) O(12) H(4D) 121.67(2) 1_555 1_555 1_455 yes O(11) O(12) O(2A) 149.74(3) 1_555 1_555 1_555 yes O(11) O(12) H(11) 55.925(18) 1_555 1_555 1_555 yes O(11) O(12) H(4D) 127.65(3) 1_555 1_555 1_455 yes O(2A) O(12) H(11) 150.74(2) 1_555 1_555 1_555 yes O(2A) O(12) H(4D) 82.588(18) 1_555 1_555 1_455 yes H(11) O(12) H(4D) 73.904(16) 1_555 1_555 1_455 yes FE(1) O(21) O(21) 47.63(2) 1_555 1_555 4_555 yes FE(1) O(21) O(22) 106.94(3) 1_555 1_555 1_555 yes FE(1) O(21) O(1A) 47.510(16) 1_555 1_555 1_555 yes FE(1) O(21) O(1A) 47.510(16) 1_555 1_555 4_555 yes FE(1) O(21) H(21) 161.43(3) 1_555 1_555 1_555 yes FE(1) O(21) H(4B) 97.42(2) 1_555 1_555 3_667 yes FE(1) O(21) H(99B) 85.745(19) 1_555 1_555 1_655 yes FE(1) O(21) H(99B) 85.745(19) 1_555 1_555 4_655 yes FE(1) O(21) O(21) 47.63(2) 4_555 1_555 4_555 yes FE(1) O(21) O(22) 106.94(3) 4_555 1_555 1_555 yes FE(1) O(21) O(1A) 47.510(16) 4_555 1_555 1_555 yes FE(1) O(21) O(1A) 47.510(16) 4_555 1_555 4_555 yes FE(1) O(21) H(21) 161.43(3) 4_555 1_555 1_555 yes FE(1) O(21) H(4B) 97.42(2) 4_555 1_555 3_667 yes FE(1) O(21) H(99B) 85.745(19) 4_555 1_555 1_655 yes FE(1) O(21) H(99B) 85.745(19) 4_555 1_555 4_655 yes O(21) O(21) O(22) 121.18(2) 4_555 1_555 1_555 yes O(21) O(21) O(1A) 59.782(17) 4_555 1_555 1_555 yes O(21) O(21) O(1A) 59.782(17) 4_555 1_555 4_555 yes O(21) O(21) H(21) 132.76(2) 4_555 1_555 1_555 yes O(21) O(21) H(4B) 106.672(13) 4_555 1_555 3_667 yes O(21) O(21) H(99B) 60.440(12) 4_555 1_555 1_655 yes O(21) O(21) H(99B) 60.440(12) 4_555 1_555 4_655 yes O(22) O(21) O(1A) 148.32(3) 1_555 1_555 1_555 yes O(22) O(21) O(1A) 148.32(3) 1_555 1_555 4_555 yes O(22) O(21) H(21) 55.440(18) 1_555 1_555 1_555 yes O(22) O(21) H(4B) 131.11(3) 1_555 1_555 3_667 yes O(22) O(21) H(99B) 164.00(3) 1_555 1_555 1_655 yes O(22) O(21) H(99B) 164.00(3) 1_555 1_555 4_655 yes O(1A) O(21) H(21) 150.97(3) 1_555 1_555 1_555 yes O(1A) O(21) H(4B) 53.421(13) 1_555 1_555 3_667 yes O(1A) O(21) H(99B) 47.606(16) 1_555 1_555 1_655 yes O(1A) O(21) H(99B) 47.606(16) 1_555 1_555 4_655 yes O(1A) O(21) H(21) 150.97(3) 4_555 1_555 1_555 yes O(1A) O(21) H(4B) 53.421(13) 4_555 1_555 3_667 yes O(1A) O(21) H(99B) 47.606(16) 4_555 1_555 1_655 yes O(1A) O(21) H(99B) 47.606(16) 4_555 1_555 4_655 yes H(21) O(21) H(4B) 99.34(2) 1_555 1_555 3_667 yes H(21) O(21) H(99B) 110.67(2) 1_555 1_555 1_655 yes H(21) O(21) H(99B) 110.67(2) 1_555 1_555 4_655 yes H(4B) O(21) H(99B) 53.989(9) 3_667 1_555 1_655 yes H(4B) O(21) H(99B) 53.989(9) 3_667 1_555 4_655 yes FE(2) O(22) O(21) 104.65(2) 1_555 1_555 1_555 yes FE(2) O(22) O(41) 46.963(16) 1_555 1_555 1_555 yes FE(2) O(22) O(2A) 46.616(13) 1_555 1_555 1_555 yes FE(2) O(22) H(11) 112.60(2) 1_555 1_555 1_655 yes FE(2) O(22) H(21) 158.94(3) 1_555 1_555 1_555 yes FE(2) O(22) H(2A) 87.002(17) 1_555 1_555 1_555 yes O(21) O(22) O(41) 118.54(3) 1_555 1_555 1_555 yes O(21) O(22) O(2A) 146.46(3) 1_555 1_555 1_555 yes O(21) O(22) H(11) 121.62(3) 1_555 1_555 1_655 yes O(21) O(22) H(21) 55.985(18) 1_555 1_555 1_555 yes O(21) O(22) H(2A) 138.40(3) 1_555 1_555 1_555 yes O(41) O(22) O(2A) 58.793(18) 1_555 1_555 1_555 yes O(41) O(22) H(11) 67.821(18) 1_555 1_555 1_655 yes O(41) O(22) H(21) 130.94(3) 1_555 1_555 1_555 yes O(41) O(22) H(2A) 98.775(18) 1_555 1_555 1_555 yes O(2A) O(22) H(11) 89.582(18) 1_555 1_555 1_655 yes O(2A) O(22) H(21) 154.44(2) 1_555 1_555 1_555 yes O(2A) O(22) H(2A) 44.216(12) 1_555 1_555 1_555 yes H(11) O(22) H(21) 76.613(16) 1_655 1_555 1_555 yes H(11) O(22) H(2A) 87.858(15) 1_655 1_555 1_555 yes H(21) O(22) H(2A) 112.84(2) 1_555 1_555 1_555 yes FE(2) O(31) O(31) 105.216(14) 1_555 1_555 4_555 yes FE(2) O(31) O(2A) 49.058(14) 1_555 1_555 1_555 yes FE(2) O(31) H(31) 160.99(3) 1_555 1_555 1_555 yes FE(2) O(31) H(31) 160.99(3) 1_555 1_555 4_555 yes FE(2) O(31) H(4A) 104.83(2) 1_555 1_555 3_666 yes FE(2) O(31) H(4FB) 131.63(2) 1_555 1_555 1_455 yes O(31) O(31) O(2A) 147.696(16) 4_555 1_555 1_555 yes O(31) O(31) H(31) 55.779(13) 4_555 1_555 1_555 yes O(31) O(31) H(31) 55.779(13) 4_555 1_555 4_555 yes O(31) O(31) H(4A) 137.616(12) 4_555 1_555 3_666 yes O(31) O(31) H(4FB) 112.578(10) 4_555 1_555 1_455 yes O(2A) O(31) H(31) 148.04(2) 1_555 1_555 1_555 yes O(2A) O(31) H(31) 148.04(2) 1_555 1_555 4_555 yes O(2A) O(31) H(4A) 56.231(14) 1_555 1_555 3_666 yes O(2A) O(31) H(4FB) 99.709(19) 1_555 1_555 1_455 yes H(31) O(31) H(4A) 91.876(17) 1_555 1_555 3_666 yes H(31) O(31) H(4FB) 63.740(14) 1_555 1_555 1_455 yes H(31) O(31) H(4A) 91.876(17) 4_555 1_555 3_666 yes H(31) O(31) H(4FB) 63.740(14) 4_555 1_555 1_455 yes H(4A) O(31) H(4FB) 64.982(11) 3_666 1_555 1_455 yes FE(2) O(41) O(22) 47.056(15) 1_555 1_555 1_555 yes FE(2) O(41) O(41) 105.132(14) 1_555 1_555 4_555 yes FE(2) O(41) O(2A) 47.843(15) 1_555 1_555 1_555 yes FE(2) O(41) H(41) 160.15(3) 1_555 1_555 1_555 yes FE(2) O(41) H(41) 160.15(3) 1_555 1_555 4_555 yes FE(2) O(41) H(4FC) 104.65(2) 1_555 1_555 1_555 yes O(22) O(41) O(41) 120.270(14) 1_555 1_555 4_555 yes O(22) O(41) O(2A) 61.063(17) 1_555 1_555 1_555 yes O(22) O(41) H(41) 135.13(3) 1_555 1_555 1_555 yes O(22) O(41) H(41) 135.13(3) 1_555 1_555 4_555 yes O(22) O(41) H(4FC) 118.82(2) 1_555 1_555 1_555 yes O(41) O(41) O(2A) 145.630(15) 4_555 1_555 1_555 yes O(41) O(41) H(41) 55.487(14) 4_555 1_555 1_555 yes O(41) O(41) H(41) 55.487(14) 4_555 1_555 4_555 yes O(41) O(41) H(4FC) 119.362(11) 4_555 1_555 1_555 yes O(2A) O(41) H(41) 151.22(3) 1_555 1_555 1_555 yes O(2A) O(41) H(41) 151.22(3) 1_555 1_555 4_555 yes O(2A) O(41) H(4FC) 62.672(15) 1_555 1_555 1_555 yes H(41) O(41) H(4FC) 90.406(18) 1_555 1_555 1_555 yes H(41) O(41) H(4FC) 90.406(18) 4_555 1_555 1_555 yes FE(1) O(1A) O(11) 47.094(15) 1_555 1_555 1_555 yes FE(1) O(1A) O(11) 47.094(15) 1_555 1_555 4_555 yes FE(1) O(1A) O(21) 48.016(16) 1_555 1_555 1_555 yes FE(1) O(1A) O(21) 48.016(16) 1_555 1_555 4_555 yes FE(1) O(1A) O(1B) 155.18(4) 1_555 1_555 1_555 yes FE(1) O(1A) O(1B) 155.18(4) 1_555 1_555 4_555 yes FE(1) O(1A) H(1A) 99.72(3) 1_555 1_555 1_555 yes FE(1) O(1A) H(1A) 99.72(3) 1_555 1_555 4_555 yes FE(1) O(1A) H(4B) 106.240(17) 1_555 1_555 2_647 yes FE(1) O(1A) H(4B) 106.240(17) 1_555 1_555 3_667 yes FE(1) O(1A) H(99B) 102.98(3) 1_555 1_555 1_655 yes FE(1) O(1A) H(99B) 102.98(3) 1_555 1_555 4_655 yes FE(1) O(1A) O(11) 47.094(15) 4_555 1_555 1_555 yes FE(1) O(1A) O(11) 47.094(15) 4_555 1_555 4_555 yes FE(1) O(1A) O(21) 48.016(16) 4_555 1_555 1_555 yes FE(1) O(1A) O(21) 48.016(16) 4_555 1_555 4_555 yes FE(1) O(1A) O(1B) 155.18(4) 4_555 1_555 1_555 yes FE(1) O(1A) O(1B) 155.18(4) 4_555 1_555 4_555 yes FE(1) O(1A) H(1A) 99.72(3) 4_555 1_555 1_555 yes FE(1) O(1A) H(1A) 99.72(3) 4_555 1_555 4_555 yes FE(1) O(1A) H(4B) 106.240(17) 4_555 1_555 2_647 yes FE(1) O(1A) H(4B) 106.240(17) 4_555 1_555 3_667 yes FE(1) O(1A) H(99B) 102.98(3) 4_555 1_555 1_655 yes FE(1) O(1A) H(99B) 102.98(3) 4_555 1_555 4_655 yes O(11) O(1A) O(11) 61.01(3) 1_555 1_555 4_555 yes O(11) O(1A) O(21) 65.04(2) 1_555 1_555 1_555 yes O(11) O(1A) O(21) 95.10(2) 1_555 1_555 4_555 yes O(11) O(1A) O(1B) 113.35(3) 1_555 1_555 1_555 yes O(11) O(1A) O(1B) 113.35(3) 1_555 1_555 4_555 yes O(11) O(1A) H(1A) 66.08(2) 1_555 1_555 1_555 yes O(11) O(1A) H(1A) 66.08(2) 1_555 1_555 4_555 yes O(11) O(1A) H(4B) 147.05(2) 1_555 1_555 2_647 yes O(11) O(1A) H(4B) 86.830(16) 1_555 1_555 3_667 yes O(11) O(1A) H(99B) 131.87(3) 1_555 1_555 1_655 yes O(11) O(1A) H(99B) 131.87(3) 1_555 1_555 4_655 yes O(11) O(1A) O(21) 95.10(2) 4_555 1_555 1_555 yes O(11) O(1A) O(21) 65.04(2) 4_555 1_555 4_555 yes O(11) O(1A) O(1B) 113.35(3) 4_555 1_555 1_555 yes O(11) O(1A) O(1B) 113.35(3) 4_555 1_555 4_555 yes O(11) O(1A) H(1A) 66.08(2) 4_555 1_555 1_555 yes O(11) O(1A) H(1A) 66.08(2) 4_555 1_555 4_555 yes O(11) O(1A) H(4B) 86.830(16) 4_555 1_555 2_647 yes O(11) O(1A) H(4B) 147.05(2) 4_555 1_555 3_667 yes O(11) O(1A) H(99B) 131.87(3) 4_555 1_555 1_655 yes O(11) O(1A) H(99B) 131.87(3) 4_555 1_555 4_655 yes O(21) O(1A) O(21) 60.44(3) 1_555 1_555 4_555 yes O(21) O(1A) O(1B) 146.80(2) 1_555 1_555 1_555 yes O(21) O(1A) O(1B) 146.80(2) 1_555 1_555 4_555 yes O(21) O(1A) H(1A) 130.70(3) 1_555 1_555 1_555 yes O(21) O(1A) H(1A) 130.70(3) 1_555 1_555 4_555 yes O(21) O(1A) H(4B) 114.94(3) 1_555 1_555 2_647 yes O(21) O(1A) H(4B) 62.284(16) 1_555 1_555 3_667 yes O(21) O(1A) H(99B) 67.49(2) 1_555 1_555 1_655 yes O(21) O(1A) H(99B) 67.49(2) 1_555 1_555 4_655 yes O(21) O(1A) O(1B) 146.80(2) 4_555 1_555 1_555 yes O(21) O(1A) O(1B) 146.80(2) 4_555 1_555 4_555 yes O(21) O(1A) H(1A) 130.70(3) 4_555 1_555 1_555 yes O(21) O(1A) H(1A) 130.70(3) 4_555 1_555 4_555 yes O(21) O(1A) H(4B) 62.284(16) 4_555 1_555 2_647 yes O(21) O(1A) H(4B) 114.94(3) 4_555 1_555 3_667 yes O(21) O(1A) H(99B) 67.49(2) 4_555 1_555 1_655 yes O(21) O(1A) H(99B) 67.49(2) 4_555 1_555 4_655 yes O(1B) O(1A) H(1A) 55.46(3) 1_555 1_555 1_555 yes O(1B) O(1A) H(1A) 55.46(3) 1_555 1_555 4_555 yes O(1B) O(1A) H(4B) 84.628(18) 1_555 1_555 2_647 yes O(1B) O(1A) H(4B) 84.628(18) 1_555 1_555 3_667 yes O(1B) O(1A) H(99B) 101.84(3) 1_555 1_555 1_655 yes O(1B) O(1A) H(99B) 101.84(3) 1_555 1_555 4_655 yes O(1B) O(1A) H(1A) 55.46(3) 4_555 1_555 1_555 yes O(1B) O(1A) H(1A) 55.46(3) 4_555 1_555 4_555 yes O(1B) O(1A) H(4B) 84.628(18) 4_555 1_555 2_647 yes O(1B) O(1A) H(4B) 84.628(18) 4_555 1_555 3_667 yes O(1B) O(1A) H(99B) 101.84(3) 4_555 1_555 1_655 yes O(1B) O(1A) H(99B) 101.84(3) 4_555 1_555 4_655 yes H(1A) O(1A) H(4B) 109.204(17) 1_555 1_555 2_647 yes H(1A) O(1A) H(4B) 109.204(17) 1_555 1_555 3_667 yes H(1A) O(1A) H(99B) 157.30(3) 1_555 1_555 1_655 yes H(1A) O(1A) H(99B) 157.30(3) 1_555 1_555 4_655 yes H(1A) O(1A) H(4B) 109.204(17) 4_555 1_555 2_647 yes H(1A) O(1A) H(4B) 109.204(17) 4_555 1_555 3_667 yes H(1A) O(1A) H(99B) 157.30(3) 4_555 1_555 1_655 yes H(1A) O(1A) H(99B) 157.30(3) 4_555 1_555 4_655 yes H(4B) O(1A) H(4B) 123.52(3) 2_647 1_555 3_667 yes H(4B) O(1A) H(99B) 64.233(14) 2_647 1_555 1_655 yes H(4B) O(1A) H(99B) 64.233(14) 2_647 1_555 4_655 yes H(4B) O(1A) H(99B) 64.233(14) 3_667 1_555 1_655 yes H(4B) O(1A) H(99B) 64.233(14) 3_667 1_555 4_655 yes O(1A) O(1B) H(31) 90.58(3) 1_555 1_555 1_556 yes O(1A) O(1B) H(31) 90.58(3) 1_555 1_555 4_556 yes O(1A) O(1B) H(1A) 57.25(2) 1_555 1_555 1_555 yes O(1A) O(1B) H(1A) 57.25(2) 1_555 1_555 4_555 yes O(1A) O(1B) H(99A) 144.05(5) 1_555 1_555 1_555 yes O(1A) O(1B) H(99A) 144.05(5) 1_555 1_555 4_555 yes O(1A) O(1B) H(31) 90.58(3) 4_555 1_555 1_556 yes O(1A) O(1B) H(31) 90.58(3) 4_555 1_555 4_556 yes O(1A) O(1B) H(1A) 57.25(2) 4_555 1_555 1_555 yes O(1A) O(1B) H(1A) 57.25(2) 4_555 1_555 4_555 yes O(1A) O(1B) H(99A) 144.05(5) 4_555 1_555 1_555 yes O(1A) O(1B) H(99A) 144.05(5) 4_555 1_555 4_555 yes H(31) O(1B) H(1A) 147.83(4) 1_556 1_555 1_555 yes H(31) O(1B) H(1A) 147.83(4) 1_556 1_555 4_555 yes H(31) O(1B) H(99A) 125.37(3) 1_556 1_555 1_555 yes H(31) O(1B) H(99A) 125.37(3) 1_556 1_555 4_555 yes H(31) O(1B) H(1A) 147.83(4) 4_556 1_555 1_555 yes H(31) O(1B) H(1A) 147.83(4) 4_556 1_555 4_555 yes H(31) O(1B) H(99A) 125.37(3) 4_556 1_555 1_555 yes H(31) O(1B) H(99A) 125.37(3) 4_556 1_555 4_555 yes H(1A) O(1B) H(99A) 86.80(3) 1_555 1_555 1_555 yes H(1A) O(1B) H(99A) 86.80(3) 1_555 1_555 4_555 yes H(1A) O(1B) H(99A) 86.80(3) 4_555 1_555 1_555 yes H(1A) O(1B) H(99A) 86.80(3) 4_555 1_555 4_555 yes FE(2) O(2A) O(12) 47.582(14) 1_555 1_555 1_555 yes FE(2) O(2A) O(22) 46.561(13) 1_555 1_555 1_555 yes FE(2) O(2A) O(31) 48.674(14) 1_555 1_555 1_555 yes FE(2) O(2A) O(41) 47.690(14) 1_555 1_555 1_555 yes FE(2) O(2A) O(2B) 156.19(3) 1_555 1_555 1_555 yes FE(2) O(2A) H(2A) 102.05(2) 1_555 1_555 1_555 yes FE(2) O(2A) H(4) 157.49(2) 1_555 1_555 3_666 yes FE(2) O(2A) H(4A) 103.994(19) 1_555 1_555 3_666 yes FE(2) O(2A) H(4FC) 99.129(18) 1_555 1_555 1_555 yes O(12) O(2A) O(22) 62.532(18) 1_555 1_555 1_555 yes O(12) O(2A) O(31) 63.393(19) 1_555 1_555 1_555 yes O(12) O(2A) O(41) 95.215(19) 1_555 1_555 1_555 yes O(12) O(2A) O(2B) 113.58(3) 1_555 1_555 1_555 yes O(12) O(2A) H(2A) 79.937(19) 1_555 1_555 1_555 yes O(12) O(2A) H(4) 122.51(2) 1_555 1_555 3_666 yes O(12) O(2A) H(4A) 104.78(2) 1_555 1_555 3_666 yes O(12) O(2A) H(4FC) 141.12(2) 1_555 1_555 1_555 yes O(22) O(2A) O(31) 95.235(19) 1_555 1_555 1_555 yes O(22) O(2A) O(41) 60.144(19) 1_555 1_555 1_555 yes O(22) O(2A) O(2B) 115.41(2) 1_555 1_555 1_555 yes O(22) O(2A) H(2A) 60.414(15) 1_555 1_555 1_555 yes O(22) O(2A) H(4) 154.22(2) 1_555 1_555 3_666 yes O(22) O(2A) H(4A) 149.83(2) 1_555 1_555 3_666 yes O(22) O(2A) H(4FC) 112.64(2) 1_555 1_555 1_555 yes O(31) O(2A) O(41) 65.89(2) 1_555 1_555 1_555 yes O(31) O(2A) O(2B) 144.19(3) 1_555 1_555 1_555 yes O(31) O(2A) H(2A) 142.84(2) 1_555 1_555 1_555 yes O(31) O(2A) H(4) 109.62(2) 1_555 1_555 3_666 yes O(31) O(2A) H(4A) 55.769(14) 1_555 1_555 3_666 yes O(31) O(2A) H(4FC) 79.588(17) 1_555 1_555 1_555 yes O(41) O(2A) O(2B) 145.14(3) 1_555 1_555 1_555 yes O(41) O(2A) H(2A) 114.62(2) 1_555 1_555 1_555 yes O(41) O(2A) H(4) 136.37(2) 1_555 1_555 3_666 yes O(41) O(2A) H(4A) 96.53(2) 1_555 1_555 3_666 yes O(41) O(2A) H(4FC) 56.810(15) 1_555 1_555 1_555 yes O(2B) O(2A) H(2A) 55.943(18) 1_555 1_555 1_555 yes O(2B) O(2A) H(4) 38.888(16) 1_555 1_555 3_666 yes O(2B) O(2A) H(4A) 94.69(2) 1_555 1_555 3_666 yes O(2B) O(2A) H(4FC) 103.21(2) 1_555 1_555 1_555 yes H(2A) O(2A) H(4) 94.500(17) 1_555 1_555 3_666 yes H(2A) O(2A) H(4A) 148.14(2) 1_555 1_555 3_666 yes H(2A) O(2A) H(4FC) 133.91(2) 1_555 1_555 1_555 yes H(4) O(2A) H(4A) 55.949(10) 3_666 1_555 3_666 yes H(4) O(2A) H(4FC) 79.563(12) 3_666 1_555 1_555 yes H(4A) O(2A) H(4FC) 58.568(10) 3_666 1_555 1_555 yes O(2A) O(2B) N(4) 82.35(2) 1_555 1_555 3_666 yes O(2A) O(2B) H(21) 138.06(3) 1_555 1_555 3_667 yes O(2A) O(2B) H(2A) 56.762(17) 1_555 1_555 1_555 yes O(2A) O(2B) H(4FA) 138.39(3) 1_555 1_555 3_666 yes N(4) O(2B) H(21) 137.98(2) 3_666 1_555 3_667 yes N(4) O(2B) H(2A) 137.87(2) 3_666 1_555 1_555 yes N(4) O(2B) H(4FA) 56.153(15) 3_666 1_555 3_666 yes H(21) O(2B) H(2A) 84.16(2) 3_667 1_555 1_555 yes H(21) O(2B) H(4FA) 82.351(16) 3_667 1_555 3_666 yes H(2A) O(2B) H(4FA) 164.04(3) 1_555 1_555 3_666 yes O(2B) N(4) C(4B) 147.60(3) 3_666 1_555 1_555 yes O(2B) N(4) C(4C) 174.70(2) 3_666 1_555 1_555 yes O(2B) N(4) C(4D) 150.00(3) 3_666 1_555 1_555 yes O(2B) N(4) C(4F) 86.59(2) 3_666 1_555 1_555 yes O(2B) N(4) H(4A) 89.989(19) 3_666 1_555 1_555 yes O(2B) N(4) H(4FA) 62.026(15) 3_666 1_555 1_555 yes C(4B) N(4) C(4C) 30.94(2) 1_555 1_555 1_555 yes C(4B) N(4) C(4D) 61.67(2) 1_555 1_555 1_555 yes C(4B) N(4) C(4F) 125.55(3) 1_555 1_555 1_555 yes C(4B) N(4) H(4A) 57.873(18) 1_555 1_555 1_555 yes C(4B) N(4) H(4FA) 150.00(2) 1_555 1_555 1_555 yes C(4C) N(4) C(4D) 30.73(2) 1_555 1_555 1_555 yes C(4C) N(4) C(4F) 94.62(3) 1_555 1_555 1_555 yes C(4C) N(4) H(4A) 88.80(2) 1_555 1_555 1_555 yes C(4C) N(4) H(4FA) 119.07(2) 1_555 1_555 1_555 yes C(4D) N(4) C(4F) 63.89(3) 1_555 1_555 1_555 yes C(4D) N(4) H(4A) 119.53(3) 1_555 1_555 1_555 yes C(4D) N(4) H(4FA) 88.35(2) 1_555 1_555 1_555 yes C(4F) N(4) H(4A) 176.58(3) 1_555 1_555 1_555 yes C(4F) N(4) H(4FA) 24.566(17) 1_555 1_555 1_555 yes H(4A) N(4) H(4FA) 152.01(2) 1_555 1_555 1_555 yes C(4C) C(4A) C(4D) 30.33(2) 1_555 1_555 1_555 yes C(4C) C(4A) C(4E) 60.77(2) 1_555 1_555 1_555 yes C(4C) C(4A) H(4) 114.82(3) 1_555 1_555 1_555 yes C(4C) C(4A) H(4B) 56.71(2) 1_555 1_555 1_555 yes C(4D) C(4A) C(4E) 30.43(2) 1_555 1_555 1_555 yes C(4D) C(4A) H(4) 84.49(2) 1_555 1_555 1_555 yes C(4D) C(4A) H(4B) 87.04(2) 1_555 1_555 1_555 yes C(4E) C(4A) H(4) 54.073(17) 1_555 1_555 1_555 yes C(4E) C(4A) H(4B) 117.47(2) 1_555 1_555 1_555 yes H(4) C(4A) H(4B) 171.53(3) 1_555 1_555 1_555 yes N(4) C(4B) C(4D) 58.87(2) 1_555 1_555 1_555 yes N(4) C(4B) C(4E) 28.865(16) 1_555 1_555 1_555 yes N(4) C(4B) H(4A) 54.423(16) 1_555 1_555 1_555 yes N(4) C(4B) H(4C) 114.51(3) 1_555 1_555 1_555 yes C(4D) C(4B) C(4E) 30.005(18) 1_555 1_555 1_555 yes C(4D) C(4B) H(4A) 113.28(3) 1_555 1_555 1_555 yes C(4D) C(4B) H(4C) 55.66(2) 1_555 1_555 1_555 yes C(4E) C(4B) H(4A) 83.29(2) 1_555 1_555 1_555 yes C(4E) C(4B) H(4C) 85.66(2) 1_555 1_555 1_555 yes H(4A) C(4B) H(4C) 168.69(3) 1_555 1_555 1_555 yes N(4) C(4C) C(4A) 29.797(16) 1_555 1_555 1_555 yes N(4) C(4C) C(4E) 29.687(16) 1_555 1_555 1_555 yes N(4) C(4C) H(4B) 85.97(2) 1_555 1_555 1_555 yes N(4) C(4C) H(4D) 84.88(2) 1_555 1_555 1_555 yes C(4A) C(4C) C(4E) 59.48(2) 1_555 1_555 1_555 yes C(4A) C(4C) H(4B) 56.177(19) 1_555 1_555 1_555 yes C(4A) C(4C) H(4D) 114.67(3) 1_555 1_555 1_555 yes C(4E) C(4C) H(4B) 115.65(3) 1_555 1_555 1_555 yes C(4E) C(4C) H(4D) 55.19(2) 1_555 1_555 1_555 yes H(4B) C(4C) H(4D) 170.77(3) 1_555 1_555 1_555 yes N(4) C(4D) C(4A) 29.400(16) 1_555 1_555 1_555 yes N(4) C(4D) C(4B) 59.46(2) 1_555 1_555 1_555 yes N(4) C(4D) C(4F) 59.84(2) 1_555 1_555 1_555 yes N(4) C(4D) H(4C) 115.28(3) 1_555 1_555 1_555 yes C(4A) C(4D) C(4B) 30.062(17) 1_555 1_555 1_555 yes C(4A) C(4D) C(4F) 89.24(2) 1_555 1_555 1_555 yes C(4A) C(4D) H(4C) 85.89(2) 1_555 1_555 1_555 yes C(4B) C(4D) C(4F) 119.29(3) 1_555 1_555 1_555 yes C(4B) C(4D) H(4C) 55.84(2) 1_555 1_555 1_555 yes C(4F) C(4D) H(4C) 175.11(3) 1_555 1_555 1_555 yes C(4A) C(4E) C(4B) 29.634(17) 1_555 1_555 1_555 yes C(4A) C(4E) C(4C) 59.75(2) 1_555 1_555 1_555 yes C(4A) C(4E) H(4) 55.241(17) 1_555 1_555 1_555 yes C(4A) C(4E) H(4D) 116.47(3) 1_555 1_555 1_555 yes C(4A) C(4E) H(4FA) 119.21(2) 1_555 1_555 1_555 yes C(4A) C(4E) H(4FB) 152.02(2) 1_555 1_555 1_555 yes C(4A) C(4E) H(4FC) 150.91(3) 1_555 1_555 1_555 yes C(4B) C(4E) C(4C) 30.119(19) 1_555 1_555 1_555 yes C(4B) C(4E) H(4) 84.87(2) 1_555 1_555 1_555 yes C(4B) C(4E) H(4D) 86.83(2) 1_555 1_555 1_555 yes C(4B) C(4E) H(4FA) 148.81(2) 1_555 1_555 1_555 yes C(4B) C(4E) H(4FB) 154.43(2) 1_555 1_555 1_555 yes C(4B) C(4E) H(4FC) 153.05(2) 1_555 1_555 1_555 yes C(4C) C(4E) H(4) 114.98(3) 1_555 1_555 1_555 yes C(4C) C(4E) H(4D) 56.72(2) 1_555 1_555 1_555 yes C(4C) C(4E) H(4FA) 177.36(3) 1_555 1_555 1_555 yes C(4C) C(4E) H(4FB) 132.54(3) 1_555 1_555 1_555 yes C(4C) C(4E) H(4FC) 132.42(3) 1_555 1_555 1_555 yes H(4) C(4E) H(4D) 171.64(3) 1_555 1_555 1_555 yes H(4) C(4E) H(4FA) 63.985(15) 1_555 1_555 1_555 yes H(4) C(4E) H(4FB) 105.99(2) 1_555 1_555 1_555 yes H(4) C(4E) H(4FC) 106.50(2) 1_555 1_555 1_555 yes H(4D) C(4E) H(4FA) 124.27(2) 1_555 1_555 1_555 yes H(4D) C(4E) H(4FB) 81.238(17) 1_555 1_555 1_555 yes H(4D) C(4E) H(4FC) 81.468(17) 1_555 1_555 1_555 yes H(4FA) C(4E) H(4FB) 47.098(12) 1_555 1_555 1_555 yes H(4FA) C(4E) H(4FC) 49.775(13) 1_555 1_555 1_555 yes H(4FB) C(4E) H(4FC) 46.466(11) 1_555 1_555 1_555 yes N(4) C(4F) C(4D) 56.27(2) 1_555 1_555 1_555 yes N(4) C(4F) H(4) 23.707(12) 1_555 1_555 1_555 yes N(4) C(4F) H(4D) 79.57(2) 1_555 1_555 1_555 yes C(4D) C(4F) H(4) 79.96(2) 1_555 1_555 1_555 yes C(4D) C(4F) H(4D) 23.302(14) 1_555 1_555 1_555 yes H(4) C(4F) H(4D) 103.27(2) 1_555 1_555 1_555 yes O(11) H(11) O(12) 68.83(2) 1_555 1_555 1_555 yes O(11) H(11) O(22) 106.07(2) 1_555 1_555 1_455 yes O(11) H(11) H(21) 81.883(14) 1_555 1_555 1_455 yes O(11) H(11) H(4D) 124.747(14) 1_555 1_555 1_455 yes O(12) H(11) O(22) 154.57(2) 1_555 1_555 1_455 yes O(12) H(11) H(21) 148.411(15) 1_555 1_555 1_455 yes O(12) H(11) H(4D) 57.998(14) 1_555 1_555 1_455 yes O(22) H(11) H(21) 45.038(11) 1_455 1_555 1_455 yes O(22) H(11) H(4D) 115.092(11) 1_455 1_555 1_455 yes H(21) H(11) H(4D) 153.09899158001 1_455 1_555 1_455 yes O(21) H(21) O(22) 68.58(2) 1_555 1_555 1_555 yes O(21) H(21) O(2B) 143.09(2) 1_555 1_555 3_667 yes O(21) H(21) H(11) 116.792(15) 1_555 1_555 1_655 yes O(22) H(21) O(2B) 130.558(19) 1_555 1_555 3_667 yes O(22) H(21) H(11) 58.349(15) 1_555 1_555 1_655 yes O(2B) H(21) H(11) 98.879(17) 3_667 1_555 1_655 yes O(31) H(31) O(31) 68.44(3) 1_555 1_555 4_555 yes O(31) H(31) O(1B) 141.505(17) 1_555 1_555 1_554 yes O(31) H(31) O(1B) 141.505(17) 1_555 1_555 4_554 yes O(31) H(31) O(99) 92.16(2) 1_555 1_555 1_654 yes O(31) H(31) O(99) 92.16(2) 1_555 1_555 4_654 yes O(31) H(31) H(4FB) 72.464(15) 1_555 1_555 1_455 yes O(31) H(31) H(4FB) 130.243(14) 1_555 1_555 4_455 yes O(31) H(31) H(99B) 109.254(16) 1_555 1_555 1_654 yes O(31) H(31) H(99B) 109.254(16) 1_555 1_555 4_654 yes O(31) H(31) O(1B) 141.505(17) 4_555 1_555 1_554 yes O(31) H(31) O(1B) 141.505(17) 4_555 1_555 4_554 yes O(31) H(31) O(99) 92.16(2) 4_555 1_555 1_654 yes O(31) H(31) O(99) 92.16(2) 4_555 1_555 4_654 yes O(31) H(31) H(4FB) 130.243(14) 4_555 1_555 1_455 yes O(31) H(31) H(4FB) 72.464(15) 4_555 1_555 4_455 yes O(31) H(31) H(99B) 109.254(16) 4_555 1_555 1_654 yes O(31) H(31) H(99B) 109.254(16) 4_555 1_555 4_654 yes O(1B) H(31) O(99) 106.21(3) 1_554 1_555 1_654 yes O(1B) H(31) O(99) 106.21(3) 1_554 1_555 4_654 yes O(1B) H(31) H(4FB) 69.042(7) 1_554 1_555 1_455 yes O(1B) H(31) H(4FB) 69.042(7) 1_554 1_555 4_455 yes O(1B) H(31) H(99B) 85.316(17) 1_554 1_555 1_654 yes O(1B) H(31) H(99B) 85.316(17) 1_554 1_555 4_654 yes O(1B) H(31) O(99) 106.21(3) 4_554 1_555 1_654 yes O(1B) H(31) O(99) 106.21(3) 4_554 1_555 4_654 yes O(1B) H(31) H(4FB) 69.042(7) 4_554 1_555 1_455 yes O(1B) H(31) H(4FB) 69.042(7) 4_554 1_555 4_455 yes O(1B) H(31) H(99B) 85.316(17) 4_554 1_555 1_654 yes O(1B) H(31) H(99B) 85.316(17) 4_554 1_555 4_654 yes O(99) H(31) H(4FB) 119.154(6) 1_654 1_555 1_455 yes O(99) H(31) H(4FB) 119.154(6) 1_654 1_555 4_455 yes O(99) H(31) H(99B) 20.89(2) 1_654 1_555 1_654 yes O(99) H(31) H(99B) 20.89(2) 1_654 1_555 4_654 yes O(99) H(31) H(4FB) 119.154(6) 4_654 1_555 1_455 yes O(99) H(31) H(4FB) 119.154(6) 4_654 1_555 4_455 yes O(99) H(31) H(99B) 20.89(2) 4_654 1_555 1_654 yes O(99) H(31) H(99B) 20.89(2) 4_654 1_555 4_654 yes H(4FB) H(31) H(4FB) 114.75530960416 1_455 1_555 4_455 yes H(4FB) H(31) H(99B) 111.88784581731 1_455 1_555 1_654 yes H(4FB) H(31) H(99B) 111.88784581731 1_455 1_555 4_654 yes H(4FB) H(31) H(99B) 111.88786616011 4_455 1_555 1_654 yes H(4FB) H(31) H(99B) 111.88786616011 4_455 1_555 4_654 yes O(41) H(41) O(41) 69.03(3) 1_555 1_555 4_555 yes O(41) H(41) C(31) 140.717(15) 1_555 1_555 1_655 yes O(41) H(41) C(31) 140.717(15) 1_555 1_555 4_655 yes O(41) H(41) C(31) 140.717(15) 4_555 1_555 1_655 yes O(41) H(41) C(31) 140.717(15) 4_555 1_555 4_655 yes O(11) H(1A) O(11) 63.09(2) 1_555 1_555 4_555 yes O(11) H(1A) O(1A) 70.397(19) 1_555 1_555 1_555 yes O(11) H(1A) O(1A) 70.397(19) 1_555 1_555 4_555 yes O(11) H(1A) O(1B) 126.38(2) 1_555 1_555 1_555 yes O(11) H(1A) O(1B) 126.38(2) 1_555 1_555 4_555 yes O(11) H(1A) H(99A) 148.452(12) 1_555 1_555 1_555 yes O(11) H(1A) H(99A) 148.452(12) 1_555 1_555 4_555 yes O(11) H(1A) O(1A) 70.397(19) 4_555 1_555 1_555 yes O(11) H(1A) O(1A) 70.397(19) 4_555 1_555 4_555 yes O(11) H(1A) O(1B) 126.38(2) 4_555 1_555 1_555 yes O(11) H(1A) O(1B) 126.38(2) 4_555 1_555 4_555 yes O(11) H(1A) H(99A) 148.452(12) 4_555 1_555 1_555 yes O(11) H(1A) H(99A) 148.452(12) 4_555 1_555 4_555 yes O(1A) H(1A) O(1B) 67.29(3) 1_555 1_555 1_555 yes O(1A) H(1A) O(1B) 67.29(3) 1_555 1_555 4_555 yes O(1A) H(1A) H(99A) 112.589(16) 1_555 1_555 1_555 yes O(1A) H(1A) H(99A) 112.589(16) 1_555 1_555 4_555 yes O(1A) H(1A) O(1B) 67.29(3) 4_555 1_555 1_555 yes O(1A) H(1A) O(1B) 67.29(3) 4_555 1_555 4_555 yes O(1A) H(1A) H(99A) 112.589(16) 4_555 1_555 1_555 yes O(1A) H(1A) H(99A) 112.589(16) 4_555 1_555 4_555 yes O(1B) H(1A) H(99A) 45.30(2) 1_555 1_555 1_555 yes O(1B) H(1A) H(99A) 45.30(2) 1_555 1_555 4_555 yes O(1B) H(1A) H(99A) 45.30(2) 4_555 1_555 1_555 yes O(1B) H(1A) H(99A) 45.30(2) 4_555 1_555 4_555 yes O(22) H(2A) O(2A) 75.371(17) 1_555 1_555 1_555 yes O(22) H(2A) O(2B) 140.963(19) 1_555 1_555 1_555 yes O(2A) H(2A) O(2B) 67.295(19) 1_555 1_555 1_555 yes O(2A) H(4) C(2A) 28.829(15) 3_666 1_555 3_666 yes O(2A) H(4) C(4A) 84.674(17) 3_666 1_555 1_555 yes O(2A) H(4) C(4E) 155.330(19) 3_666 1_555 1_555 yes O(2A) H(4) C(4F) 169.051(18) 3_666 1_555 1_555 yes O(2A) H(4) H(4A) 57.304(10) 3_666 1_555 1_555 yes O(2A) H(4) H(4FA) 144.842(10) 3_666 1_555 1_555 yes C(2A) H(4) C(4A) 113.063(17) 3_666 1_555 1_555 yes C(2A) H(4) C(4E) 172.988(17) 3_666 1_555 1_555 yes C(2A) H(4) C(4F) 140.289(19) 3_666 1_555 1_555 yes C(2A) H(4) H(4A) 85.817(11) 3_666 1_555 1_555 yes C(2A) H(4) H(4FA) 116.120(11) 3_666 1_555 1_555 yes C(4A) H(4) C(4E) 70.69(2) 1_555 1_555 1_555 yes C(4A) H(4) C(4F) 106.26(2) 1_555 1_555 1_555 yes C(4A) H(4) H(4A) 27.372(13) 1_555 1_555 1_555 yes C(4A) H(4) H(4FA) 130.401(13) 1_555 1_555 1_555 yes C(4E) H(4) C(4F) 35.59(2) 1_555 1_555 1_555 yes C(4E) H(4) H(4A) 98.057(15) 1_555 1_555 1_555 yes C(4E) H(4) H(4FA) 59.731(15) 1_555 1_555 1_555 yes C(4F) H(4) H(4A) 133.636(15) 1_555 1_555 1_555 yes C(4F) H(4) H(4FA) 24.211(15) 1_555 1_555 1_555 yes H(4A) H(4) H(4FA) 157.74230638359 1_555 1_555 1_555 yes O(31) H(4A) O(2A) 68.000(15) 3_666 1_555 3_666 yes O(31) H(4A) N(4) 153.751(17) 3_666 1_555 1_555 yes O(31) H(4A) C(4B) 129.692(19) 3_666 1_555 1_555 yes O(31) H(4A) H(4) 131.402(11) 3_666 1_555 1_555 yes O(31) H(4A) H(4B) 106.181(11) 3_666 1_555 1_555 yes O(31) H(4A) H(4FB) 64.032(14) 3_666 1_555 3_766 yes O(31) H(4A) H(4FC) 90.007(14) 3_666 1_555 3_666 yes O(2A) H(4A) N(4) 92.829(17) 3_666 1_555 1_555 yes O(2A) H(4A) C(4B) 160.472(18) 3_666 1_555 1_555 yes O(2A) H(4A) H(4) 66.747(11) 3_666 1_555 1_555 yes O(2A) H(4A) H(4B) 174.136(10) 3_666 1_555 1_555 yes O(2A) H(4A) H(4FB) 106.421(12) 3_666 1_555 3_766 yes O(2A) H(4A) H(4FC) 68.457(12) 3_666 1_555 3_666 yes N(4) H(4A) C(4B) 67.70(2) 1_555 1_555 1_555 yes N(4) H(4A) H(4) 26.083(13) 1_555 1_555 1_555 yes N(4) H(4A) H(4B) 92.923(13) 1_555 1_555 1_555 yes N(4) H(4A) H(4FB) 107.554(11) 1_555 1_555 3_766 yes N(4) H(4A) H(4FC) 99.663(11) 1_555 1_555 3_666 yes C(4B) H(4A) H(4) 93.783(15) 1_555 1_555 1_555 yes C(4B) H(4A) H(4B) 25.223(15) 1_555 1_555 1_555 yes C(4B) H(4A) H(4FB) 79.379(13) 1_555 1_555 3_766 yes C(4B) H(4A) H(4FC) 114.804(13) 1_555 1_555 3_666 yes H(4) H(4A) H(4B) 119.00416756717 1_555 1_555 1_555 yes H(4) H(4A) H(4FB) 113.92670190435 1_555 1_555 3_766 yes H(4) H(4A) H(4FC) 89.371419553059 1_555 1_555 3_666 yes H(4B) H(4A) H(4FB) 70.67895313388 1_555 1_555 3_766 yes H(4B) H(4A) H(4FC) 111.62187015976 1_555 1_555 3_666 yes H(4FB) H(4A) H(4FC) 152.60379874144 3_766 1_555 3_666 yes O(21) H(4B) O(1A) 64.296(18) 3_667 1_555 2_657 yes O(21) H(4B) O(1A) 64.296(18) 3_667 1_555 3_667 yes O(21) H(4B) C(4A) 126.730(16) 3_667 1_555 1_555 yes O(21) H(4B) C(4C) 88.995(19) 3_667 1_555 1_555 yes O(21) H(4B) H(4A) 131.845(13) 3_667 1_555 1_555 yes O(21) H(4B) H(4C) 73.346(16) 3_667 1_555 1_555 yes O(21) H(4B) H(99B) 65.122(16) 3_667 1_555 2_557 yes O(21) H(4B) H(99B) 65.122(16) 3_667 1_555 3_567 yes O(1A) H(4B) C(4A) 159.515(18) 2_657 1_555 1_555 yes O(1A) H(4B) C(4C) 133.18(2) 2_657 1_555 1_555 yes O(1A) H(4B) H(4A) 134.395(13) 2_657 1_555 1_555 yes O(1A) H(4B) H(4C) 107.458(13) 2_657 1_555 1_555 yes O(1A) H(4B) H(99B) 53.843(15) 2_657 1_555 2_557 yes O(1A) H(4B) H(99B) 53.843(15) 2_657 1_555 3_567 yes O(1A) H(4B) C(4A) 159.515(18) 3_667 1_555 1_555 yes O(1A) H(4B) C(4C) 133.18(2) 3_667 1_555 1_555 yes O(1A) H(4B) H(4A) 134.395(13) 3_667 1_555 1_555 yes O(1A) H(4B) H(4C) 107.458(13) 3_667 1_555 1_555 yes O(1A) H(4B) H(99B) 53.843(15) 3_667 1_555 2_557 yes O(1A) H(4B) H(99B) 53.843(15) 3_667 1_555 3_567 yes C(4A) H(4B) C(4C) 67.11(2) 1_555 1_555 1_555 yes C(4A) H(4B) H(4A) 25.168(13) 1_555 1_555 1_555 yes C(4A) H(4B) H(4C) 92.819(13) 1_555 1_555 1_555 yes C(4A) H(4B) H(99B) 111.908(13) 1_555 1_555 2_557 yes C(4A) H(4B) H(99B) 111.908(13) 1_555 1_555 3_567 yes C(4C) H(4B) H(4A) 92.267(15) 1_555 1_555 1_555 yes C(4C) H(4B) H(4C) 25.729(15) 1_555 1_555 1_555 yes C(4C) H(4B) H(99B) 147.509(14) 1_555 1_555 2_557 yes C(4C) H(4B) H(99B) 147.509(14) 1_555 1_555 3_567 yes H(4A) H(4B) H(4C) 117.95164350637 1_555 1_555 1_555 yes H(4A) H(4B) H(99B) 91.312090004174 1_555 1_555 2_557 yes H(4A) H(4B) H(99B) 91.312090004174 1_555 1_555 3_567 yes H(4C) H(4B) H(99B) 138.4646416461 1_555 1_555 2_557 yes H(4C) H(4B) H(99B) 138.4646416461 1_555 1_555 3_567 yes C(4B) H(4C) C(4D) 68.50(2) 1_555 1_555 1_555 yes C(4B) H(4C) H(4B) 25.706(15) 1_555 1_555 1_555 yes C(4B) H(4C) H(4D) 93.909(15) 1_555 1_555 1_555 yes C(4D) H(4C) H(4B) 94.200(14) 1_555 1_555 1_555 yes C(4D) H(4C) H(4D) 25.423(14) 1_555 1_555 1_555 yes H(4B) H(4C) H(4D) 119.59668455642 1_555 1_555 1_555 yes O(12) H(4D) C(4C) 130.29(2) 1_655 1_555 1_555 yes O(12) H(4D) C(4E) 148.822(18) 1_655 1_555 1_555 yes O(12) H(4D) C(4F) 121.897(18) 1_655 1_555 1_555 yes O(12) H(4D) H(11) 48.098(12) 1_655 1_555 1_655 yes O(12) H(4D) H(4C) 107.056(14) 1_655 1_555 1_555 yes O(12) H(4D) H(4FB) 101.576(14) 1_655 1_555 1_555 yes O(12) H(4D) H(4FC) 115.642(14) 1_655 1_555 1_555 yes C(4C) H(4D) C(4E) 68.09(2) 1_555 1_555 1_555 yes C(4C) H(4D) C(4F) 100.928(18) 1_555 1_555 1_555 yes C(4C) H(4D) H(11) 123.887(13) 1_555 1_555 1_655 yes C(4C) H(4D) H(4C) 25.482(14) 1_555 1_555 1_555 yes C(4C) H(4D) H(4FB) 113.700(14) 1_555 1_555 1_555 yes C(4C) H(4D) H(4FC) 113.345(15) 1_555 1_555 1_555 yes C(4E) H(4D) C(4F) 32.837(18) 1_555 1_555 1_555 yes C(4E) H(4D) H(11) 150.096(13) 1_555 1_555 1_655 yes C(4E) H(4D) H(4C) 93.559(14) 1_555 1_555 1_555 yes C(4E) H(4D) H(4FB) 49.200(14) 1_555 1_555 1_555 yes C(4E) H(4D) H(4FC) 49.054(14) 1_555 1_555 1_555 yes C(4F) H(4D) H(11) 126.193(12) 1_555 1_555 1_655 yes C(4F) H(4D) H(4C) 126.394(11) 1_555 1_555 1_555 yes C(4F) H(4D) H(4FB) 22.222(12) 1_555 1_555 1_555 yes C(4F) H(4D) H(4FC) 22.198(12) 1_555 1_555 1_555 yes H(11) H(4D) H(4C) 101.80433508203 1_655 1_555 1_555 yes H(11) H(4D) H(4FB) 121.25083249758 1_655 1_555 1_555 yes H(11) H(4D) H(4FC) 105.21072723606 1_655 1_555 1_555 yes H(4C) H(4D) H(4FB) 136.93749606749 1_555 1_555 1_555 yes H(4C) H(4D) H(4FC) 137.27469142943 1_555 1_555 1_555 yes H(4FB) H(4D) H(4FC) 35.120769585033 1_555 1_555 1_555 yes O(2B) H(4FA) N(4) 61.821(15) 3_666 1_555 1_555 yes O(2B) H(4FA) C(4E) 93.989(17) 3_666 1_555 1_555 yes O(2B) H(4FA) H(4) 37.828(11) 3_666 1_555 1_555 yes N(4) H(4FA) C(4E) 32.218(16) 1_555 1_555 1_555 yes N(4) H(4FA) H(4) 24.067(10) 1_555 1_555 1_555 yes C(4E) H(4FA) H(4) 56.284(13) 1_555 1_555 1_555 yes O(31) H(4FB) C(4E) 120.394(17) 1_655 1_555 1_555 yes O(31) H(4FB) H(31) 43.796(10) 1_655 1_555 1_655 yes O(31) H(4FB) H(31) 43.796(10) 1_655 1_555 4_655 yes O(31) H(4FB) H(4A) 50.986(11) 1_655 1_555 3_766 yes O(31) H(4FB) H(4D) 78.662(10) 1_655 1_555 1_555 yes C(4E) H(4FB) H(31) 161.264(13) 1_555 1_555 1_655 yes C(4E) H(4FB) H(31) 161.264(13) 1_555 1_555 4_655 yes C(4E) H(4FB) H(4A) 89.845(13) 1_555 1_555 3_766 yes C(4E) H(4FB) H(4D) 49.562(14) 1_555 1_555 1_555 yes H(31) H(4FB) H(4A) 72.006338055962 1_655 1_555 3_766 yes H(31) H(4FB) H(4D) 120.92880466071 1_655 1_555 1_555 yes H(31) H(4FB) H(4A) 72.006338055962 4_655 1_555 3_766 yes H(31) H(4FB) H(4D) 120.92880466071 4_655 1_555 1_555 yes H(4A) H(4FB) H(4D) 82.252451290482 3_766 1_555 1_555 yes O(41) H(4FC) O(2A) 60.518(14) 1_555 1_555 1_555 yes O(41) H(4FC) C(4E) 126.212(18) 1_555 1_555 1_555 yes O(41) H(4FC) H(4A) 95.288(12) 1_555 1_555 3_666 yes O(41) H(4FC) H(4D) 77.224(12) 1_555 1_555 1_555 yes O(2A) H(4FC) C(4E) 96.650(15) 1_555 1_555 1_555 yes O(2A) H(4FC) H(4A) 52.975(10) 1_555 1_555 3_666 yes O(2A) H(4FC) H(4D) 77.690(10) 1_555 1_555 1_555 yes C(4E) H(4FC) H(4A) 108.260(12) 1_555 1_555 3_666 yes C(4E) H(4FC) H(4D) 49.479(14) 1_555 1_555 1_555 yes H(4A) H(4FC) H(4D) 124.8818154851 3_666 1_555 1_555 yes O(1B) H(99A) C(1A) 24.52(3) 1_555 1_555 1_555 yes O(1B) H(99A) C(1A) 24.52(3) 1_555 1_555 4_555 yes O(1B) H(99A) H(1A) 47.91(2) 1_555 1_555 1_555 yes O(1B) H(99A) H(1A) 47.91(2) 1_555 1_555 4_555 yes O(1B) H(99A) C(1A) 24.52(3) 4_555 1_555 1_555 yes O(1B) H(99A) C(1A) 24.52(3) 4_555 1_555 4_555 yes O(1B) H(99A) H(1A) 47.91(2) 4_555 1_555 1_555 yes O(1B) H(99A) H(1A) 47.91(2) 4_555 1_555 4_555 yes C(1A) H(99A) H(1A) 23.383(14) 1_555 1_555 1_555 yes C(1A) H(99A) H(1A) 23.383(14) 1_555 1_555 4_555 yes C(1A) H(99A) H(1A) 23.383(14) 4_555 1_555 1_555 yes C(1A) H(99A) H(1A) 23.383(14) 4_555 1_555 4_555 yes O(21) H(99B) O(21) 59.12(2) 1_455 1_555 4_455 yes O(21) H(99B) O(1A) 64.900(18) 1_455 1_555 1_455 yes O(21) H(99B) O(1A) 64.900(18) 1_455 1_555 4_455 yes O(21) H(99B) H(31) 134.057(15) 1_455 1_555 1_456 yes O(21) H(99B) H(31) 134.057(15) 1_455 1_555 4_456 yes O(21) H(99B) H(4B) 111.416(11) 1_455 1_555 2_547 yes O(21) H(99B) H(4B) 60.889(15) 1_455 1_555 3_567 yes O(21) H(99B) O(1A) 64.900(18) 4_455 1_555 1_455 yes O(21) H(99B) O(1A) 64.900(18) 4_455 1_555 4_455 yes O(21) H(99B) H(31) 134.057(15) 4_455 1_555 1_456 yes O(21) H(99B) H(31) 134.057(15) 4_455 1_555 4_456 yes O(21) H(99B) H(4B) 60.889(15) 4_455 1_555 2_547 yes O(21) H(99B) H(4B) 111.416(11) 4_455 1_555 3_567 yes O(1A) H(99B) H(31) 82.264(15) 1_455 1_555 1_456 yes O(1A) H(99B) H(31) 82.264(15) 1_455 1_555 4_456 yes O(1A) H(99B) H(4B) 61.925(3) 1_455 1_555 2_547 yes O(1A) H(99B) H(4B) 61.925(3) 1_455 1_555 3_567 yes O(1A) H(99B) H(31) 82.264(15) 4_455 1_555 1_456 yes O(1A) H(99B) H(31) 82.264(15) 4_455 1_555 4_456 yes O(1A) H(99B) H(4B) 61.925(3) 4_455 1_555 2_547 yes O(1A) H(99B) H(4B) 61.925(3) 4_455 1_555 3_567 yes H(31) H(99B) H(4B) 75.837331341237 1_456 1_555 2_547 yes H(31) H(99B) H(4B) 75.837348248948 1_456 1_555 3_567 yes H(31) H(99B) H(4B) 75.837331341237 4_456 1_555 2_547 yes H(31) H(99B) H(4B) 75.837348248948 4_456 1_555 3_567 yes H(4B) H(99B) H(4B) 119.34375160301 2_547 1_555 3_567 yes #################################################################### # END of CIF 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