############################################################################## ### ### ### Electronic paper (Acta Crystallographica Section E) ### ### ### ############################################################################## # # # This CIF contains the data in a paper accepted for publication in Acta # # Crystallographica Section E. It conforms to the requirements of Notes # # for Authors for Section E, and has been peer reviewed under the auspices # # of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary is obtainable from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the journal # # article from which it was obtained. # # # ############################################################################## data_global _audit_creation_method SHELXL-97 _journal_date_recd_electronic 2009-08-12 _journal_date_accepted 2009-08-13 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2009 _journal_volume 65 _journal_issue 9 _journal_page_first m1119 _journal_page_last m1120 _journal_paper_category QM _journal_coeditor_code WM2249 _publ_contact_author_name 'Dr. Ray J. Butcher' _publ_contact_author_address ;Department of Chemistry Howard University 525 College Street Washington DC, 20059 USA ; _publ_contact_author_email rbutcher99@yahoo.com _publ_contact_author_phone 703-585-6631 _publ_section_title ; Bis(1,10-phenanthroline-5,6-dione-\k^2^N,N')silver(I) tetrafluoridoborate ; loop_ _publ_author_name _publ_author_address 'Onuegbu, Jonathan' ; Department of Chemistry Howard University 525 College Street NW Washington DC 20059 USA ; 'Butcher, Ray J.' ; Department of Chemistry Howard University 525 College Street NW Washington DC 20059 USA ; 'Hosten, Charles' ; Department of Chemistry Howard University 525 College Street NW Washington DC 20059 USA ; 'Udeochu, Uche Charles' ; Department of Chemistry Howard University 525 College Street NW Washington DC 20059 USA ; 'Bakare, Oladapo' ; Department of Chemistry Howard University 525 College Street NW Washington DC 20059 USA ; data_I _audit_creation_method SHELXL-97 _chemical_name_systematic ; Bis(1,10-phenanthroline-5,6-dione-\k^2^N,N')silver(I) tetrafluoridoborate ; _chemical_name_common ? _chemical_formula_moiety 'C24 H12 Ag N4 O4 +, B F4 -' _chemical_formula_sum 'C24 H12 Ag B F4 N4 O4' _chemical_formula_iupac '[Ag (C12 H6 N2 O2)2] B F4' _chemical_formula_weight 615.06 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 13.2249(6) _cell_length_b 12.0115(17) _cell_length_c 14.4338(7) _cell_angle_alpha 90.00 _cell_angle_beta 108.481(5) _cell_angle_gamma 90.00 _cell_volume 2174.6(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 5444 _cell_measurement_theta_min 4.5501 _cell_measurement_theta_max 32.4393 _cell_measurement_temperature 200(2) _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.37 _exptl_crystal_size_min 0.28 _exptl_crystal_density_diffrn 1.879 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1216 _exptl_absorpt_coefficient_mu 1.005 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(CrysAlis RED; Oxford Diffraction, 2007)' _exptl_absorpt_correction_T_min 0.85578 _exptl_absorpt_correction_T_max 1.00000 _exptl_special_details ; ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Gemini R' _diffrn_measurement_method '\f and \w' _diffrn_detector_area_resol_mean 10.5081 _diffrn_reflns_number 11815 _diffrn_reflns_av_R_equivalents 0.0238 _diffrn_reflns_av_sigmaI/netI 0.0480 _diffrn_reflns_theta_min 4.57 _diffrn_reflns_theta_max 32.50 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_max 0.925 _diffrn_measured_fraction_theta_full 0.993 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 21 _diffrn_standards_number 2 _diffrn_standards_interval_count 50 _diffrn_standards_interval_time ? _diffrn_standards_decay_% <2% _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > \s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _reflns_number_total 3647 _reflns_number_gt 2306 _reflns_threshold_expression I>2\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0690 _refine_ls_R_factor_gt 0.0470 _refine_ls_wR_factor_gt 0.1254 _refine_ls_wR_factor_ref 0.1340 _refine_ls_goodness_of_fit_ref 0.977 _refine_ls_restrained_S_all 1.028 _refine_ls_number_reflns 3647 _refine_ls_number_parameters 204 _refine_ls_number_restraints 32 _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.087P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 1.807 _refine_diff_density_min -1.393 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _computing_data_collection ; CrysAlis CCD (Oxford Diffraction, 2007) ; _computing_cell_refinement ; CrysAlis RED (Oxford Diffraction, 2007) ; _computing_data_reduction ; CrysAlis RED (Oxford Diffraction, 2007) ; _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ag Ag 0.5000 0.21159(3) 0.2500 0.04327(15) Uani d S 1 . . O O1 1.01490(18) 0.3415(2) 0.5002(2) 0.0563(7) Uani d . 1 . . O O2 0.99985(17) 0.1301(2) 0.56180(17) 0.0507(6) Uani d . 1 . . N N1 0.65530(18) 0.3220(2) 0.29553(17) 0.0304(5) Uani d . 1 . . N N2 0.64367(17) 0.10772(19) 0.35180(17) 0.0284(5) Uani d . 1 . . C C1 0.6565(2) 0.4291(3) 0.2713(2) 0.0371(6) Uani d . 1 . . H H1A 0.5941 0.4599 0.2261 0.044 Uiso calc R 1 . . C C2 0.7443(2) 0.4976(3) 0.3086(2) 0.0413(7) Uani d . 1 . . H H2A 0.7414 0.5742 0.2914 0.050 Uiso calc R 1 . . C C3 0.8357(2) 0.4515(3) 0.3713(2) 0.0387(7) Uani d . 1 . . H H3A 0.8980 0.4957 0.3966 0.046 Uiso calc R 1 . . C C4 0.8364(2) 0.3402(2) 0.39734(19) 0.0294(5) Uani d . 1 . . C C5 0.9324(2) 0.2908(2) 0.4662(2) 0.0356(6) Uani d . 1 . . C C6 0.9259(2) 0.1693(3) 0.4981(2) 0.0329(6) Uani d . 1 . . C C7 0.82541(19) 0.1076(2) 0.45309(18) 0.0282(5) Uani d . 1 . . C C8 0.8176(2) -0.0024(3) 0.4776(2) 0.0373(7) Uani d . 1 . . H H8A 0.8766 -0.0393 0.5224 0.045 Uiso calc R 1 . . C C9 0.7227(2) -0.0579(3) 0.4360(2) 0.0404(7) Uani d . 1 . . H H9A 0.7159 -0.1346 0.4489 0.048 Uiso calc R 1 . . C C10 0.6377(2) 0.0010(2) 0.3753(2) 0.0370(6) Uani d . 1 . . H H10A 0.5716 -0.0365 0.3489 0.044 Uiso calc R 1 . . C C12 0.7426(2) 0.2784(2) 0.35847(19) 0.0255(5) Uani d . 1 . . C C11 0.73725(19) 0.1602(2) 0.38786(18) 0.0249(5) Uani d . 1 . . B B 0.5000 0.7040(2) 0.2500 0.060(2) Uani d SD 1 . . F F1A 0.4655(3) 0.6438(4) 0.3134(3) 0.0308(13) Uani d PD 0.406(4) . 1 F F2A 0.4411(3) 0.7977(3) 0.2246(4) 0.107(3) Uani d PDU 0.406(4) . 1 F F3A 0.60395(19) 0.7324(4) 0.2940(3) 0.113(3) Uani d PDU 0.406(4) . 1 F F4A 0.4924(4) 0.6425(5) 0.1696(3) 0.0439(18) Uani d PD 0.406(4) . 1 F F1B 0.5925(6) 0.6663(3) 0.2398(12) 0.053(4) Uiso d PD 0.094(4) . 2 F F2B 0.5000 0.8168(3) 0.2500 0.053(4) Uiso d SPD 0.189(8) . 2 F F3B 0.4168(8) 0.6665(3) 0.1746(7) 0.053(4) Uiso d PD 0.094(4) . 2 F F4B 0.4905(13) 0.6663(3) 0.3353(5) 0.053(4) Uiso d PD 0.094(4) . 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag 0.02050(16) 0.0611(3) 0.0386(2) 0.000 -0.00431(12) 0.000 O1 0.0270(11) 0.0649(16) 0.0674(17) -0.0135(11) 0.0012(11) -0.0144(14) O2 0.0269(10) 0.0765(16) 0.0400(12) 0.0105(10) -0.0016(9) 0.0064(12) N1 0.0259(11) 0.0366(12) 0.0260(11) 0.0005(9) 0.0045(9) 0.0018(9) N2 0.0236(10) 0.0309(12) 0.0281(11) -0.0015(8) 0.0043(8) -0.0018(9) C1 0.0384(14) 0.0394(16) 0.0301(14) 0.0047(12) 0.0061(12) 0.0040(12) C2 0.0499(17) 0.0374(16) 0.0387(17) -0.0061(14) 0.0171(14) 0.0010(13) C3 0.0368(14) 0.0429(17) 0.0407(16) -0.0119(12) 0.0185(13) -0.0085(13) C4 0.0255(12) 0.0387(15) 0.0257(12) -0.0073(11) 0.0104(10) -0.0074(11) C5 0.0234(12) 0.0477(17) 0.0352(15) -0.0040(11) 0.0087(11) -0.0133(13) C6 0.0216(11) 0.0519(16) 0.0228(12) 0.0036(11) 0.0037(9) -0.0026(12) C7 0.0212(11) 0.0392(15) 0.0235(12) 0.0050(10) 0.0062(9) -0.0006(10) C8 0.0347(14) 0.0453(17) 0.0332(15) 0.0138(12) 0.0126(12) 0.0056(12) C9 0.0442(16) 0.0338(15) 0.0457(18) 0.0038(13) 0.0180(14) 0.0061(13) C10 0.0335(13) 0.0398(16) 0.0400(16) -0.0065(12) 0.0150(12) -0.0032(12) C12 0.0219(11) 0.0349(14) 0.0197(11) -0.0028(9) 0.0067(9) -0.0035(10) C11 0.0207(10) 0.0310(13) 0.0218(11) 0.0015(10) 0.0048(8) -0.0027(10) B 0.110(6) 0.009(2) 0.085(5) 0.000 0.065(5) 0.000 F1A 0.032(3) 0.036(3) 0.022(2) -0.022(2) 0.006(2) -0.0135(18) F2A 0.189(9) 0.027(3) 0.124(7) 0.049(3) 0.077(6) 0.031(3) F3A 0.141(7) 0.044(4) 0.170(8) -0.033(4) 0.071(6) -0.051(5) F4A 0.046(4) 0.051(3) 0.027(3) 0.023(3) 0.001(2) 0.003(2) _geom_special_details ; All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ag N1 . 2.356(2) y Ag N1 2_655 2.356(2) ? Ag N2 2_655 2.357(2) ? Ag N2 . 2.357(2) y O1 C5 . 1.210(4) ? O2 C6 . 1.206(3) ? N1 C12 . 1.329(3) ? N1 C1 . 1.335(4) ? N2 C10 . 1.335(4) ? N2 C11 . 1.338(3) ? C1 C2 . 1.385(4) ? C1 H1A . 0.9500 ? C2 C3 . 1.377(4) ? C2 H2A . 0.9500 ? C3 C4 . 1.389(4) ? C3 H3A . 0.9500 ? C4 C12 . 1.402(4) ? C4 C5 . 1.466(4) ? C5 C6 . 1.541(5) ? C6 C7 . 1.480(4) ? C7 C8 . 1.381(4) ? C7 C11 . 1.396(3) ? C8 C9 . 1.379(4) ? C8 H8A . 0.9500 ? C9 C10 . 1.380(4) ? C9 H9A . 0.9500 ? C10 H10A . 0.9500 ? C12 C11 . 1.489(4) ? B F1A . 1.354(2) ? B F2A . 1.352(2) ? B F3A . 1.362(2) ? B F4A . 1.352(2) ? B F1B . 1.355(2) ? B F2B . 1.355(2) ? B F3B . 1.356(2) ? B F4B . 1.355(2) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 Ag N1 . 2_655 111.52(12) ? N1 Ag N2 . 2_655 158.56(8) ? N1 Ag N2 2_655 2_655 70.42(8) ? N1 Ag N2 . . 70.42(8) ? N1 Ag N2 2_655 . 158.56(8) ? N2 Ag N2 2_655 . 116.08(11) ? C12 N1 C1 . . 118.6(2) ? C12 N1 Ag . . 117.40(18) ? C1 N1 Ag . . 123.46(19) ? C10 N2 C11 . . 118.4(2) ? C10 N2 Ag . . 124.49(19) ? C11 N2 Ag . . 117.15(17) ? N1 C1 C2 . . 123.3(3) ? N1 C1 H1A . . 118.3 ? C2 C1 H1A . . 118.3 ? C3 C2 C1 . . 118.0(3) ? C3 C2 H2A . . 121.0 ? C1 C2 H2A . . 121.0 ? C2 C3 C4 . . 119.6(3) ? C2 C3 H3A . . 120.2 ? C4 C3 H3A . . 120.2 ? C3 C4 C12 . . 118.2(3) ? C3 C4 C5 . . 120.2(2) ? C12 C4 C5 . . 121.6(3) ? O1 C5 C4 . . 123.2(3) ? O1 C5 C6 . . 119.0(3) ? C4 C5 C6 . . 117.9(2) ? O2 C6 C7 . . 122.5(3) ? O2 C6 C5 . . 119.3(3) ? C7 C6 C5 . . 118.1(2) ? C8 C7 C11 . . 119.5(2) ? C8 C7 C6 . . 119.8(3) ? C11 C7 C6 . . 120.7(2) ? C9 C8 C7 . . 118.8(3) ? C9 C8 H8A . . 120.6 ? C7 C8 H8A . . 120.6 ? C8 C9 C10 . . 118.3(3) ? C8 C9 H9A . . 120.8 ? C10 C9 H9A . . 120.8 ? N2 C10 C9 . . 123.5(3) ? N2 C10 H10A . . 118.3 ? C9 C10 H10A . . 118.3 ? N1 C12 C4 . . 122.1(2) ? N1 C12 C11 . . 117.4(2) ? C4 C12 C11 . . 120.4(2) ? N2 C11 C7 . . 121.4(2) ? N2 C11 C12 . . 117.4(2) ? C7 C11 C12 . . 121.2(2) ? F2A B F4A . . 110.07(10) ? F2A B F1A . . 109.81(10) ? F4A B F1A . . 109.81(9) ? F1A B F1B . . 113.8(5) ? F2B B F1B . . 109.52(10) ? F2A B F4B . . 108.2(5) ? F2B B F4B . . 109.52(10) ? F1B B F4B . . 109.52(10) ? F4A B F3B 2_655 . 109.1(6) ? F2B B F3B . . 109.43(10) ? F1B B F3B . . 109.43(10) ? F4B B F3B . . 109.41(10) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag N1 Ag N1 C12 2_655 . . . 152.8(2) ? N2 Ag N1 C12 2_655 . . . -116.1(2) ? N2 Ag N1 C12 . . . . -4.37(18) ? N1 Ag N1 C1 2_655 . . . -18.6(2) ? N2 Ag N1 C1 2_655 . . . 72.5(3) ? N2 Ag N1 C1 . . . . -175.8(2) ? N1 Ag N2 C10 . . . . -176.9(3) ? N1 Ag N2 C10 2_655 . . . 83.9(3) ? N2 Ag N2 C10 2_655 . . . -19.1(2) ? N1 Ag N2 C11 . . . . 2.92(18) ? N1 Ag N2 C11 2_655 . . . -96.3(3) ? N2 Ag N2 C11 2_655 . . . 160.7(2) ? C12 N1 C1 C2 . . . . -0.2(4) ? Ag N1 C1 C2 . . . . 171.1(2) ? N1 C1 C2 C3 . . . . 2.2(5) ? C1 C2 C3 C4 . . . . -2.0(4) ? C2 C3 C4 C12 . . . . -0.2(4) ? C2 C3 C4 C5 . . . . -178.3(3) ? C3 C4 C5 O1 . . . . -2.8(5) ? C12 C4 C5 O1 . . . . 179.2(3) ? C3 C4 C5 C6 . . . . 175.6(3) ? C12 C4 C5 C6 . . . . -2.4(4) ? O1 C5 C6 O2 . . . . 5.7(5) ? C4 C5 C6 O2 . . . . -172.7(3) ? O1 C5 C6 C7 . . . . -177.9(3) ? C4 C5 C6 C7 . . . . 3.6(4) ? O2 C6 C7 C8 . . . . -5.8(4) ? C5 C6 C7 C8 . . . . 178.0(3) ? O2 C6 C7 C11 . . . . 172.5(3) ? C5 C6 C7 C11 . . . . -3.7(4) ? C11 C7 C8 C9 . . . . 0.6(4) ? C6 C7 C8 C9 . . . . 178.9(3) ? C7 C8 C9 C10 . . . . -3.2(4) ? C11 N2 C10 C9 . . . . 1.0(4) ? Ag N2 C10 C9 . . . . -179.2(2) ? C8 C9 C10 N2 . . . . 2.5(5) ? C1 N1 C12 C4 . . . . -2.2(4) ? Ag N1 C12 C4 . . . . -174.04(19) ? C1 N1 C12 C11 . . . . 177.1(2) ? Ag N1 C12 C11 . . . . 5.3(3) ? C3 C4 C12 N1 . . . . 2.4(4) ? C5 C4 C12 N1 . . . . -179.6(2) ? C3 C4 C12 C11 . . . . -176.9(2) ? C5 C4 C12 C11 . . . . 1.1(4) ? C10 N2 C11 C7 . . . . -3.7(4) ? Ag N2 C11 C7 . . . . 176.42(18) ? C10 N2 C11 C12 . . . . 178.4(2) ? Ag N2 C11 C12 . . . . -1.4(3) ? C8 C7 C11 N2 . . . . 3.0(4) ? C6 C7 C11 N2 . . . . -175.3(2) ? C8 C7 C11 C12 . . . . -179.3(2) ? C6 C7 C11 C12 . . . . 2.4(4) ? N1 C12 C11 N2 . . . . -2.6(4) ? C4 C12 C11 N2 . . . . 176.7(2) ? N1 C12 C11 C7 . . . . 179.5(2) ? C4 C12 C11 C7 . . . . -1.1(4) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA C3 H3A O1 5_766 0.95 2.51 3.347(4) 147.4 C1 H1A F1A 2_655 0.95 2.35 3.083(6) 133.1 C2 H2A F1B . 0.95 2.17 2.803(8) 122.6 C10 H10A F2A 2_645 0.95 2.24 2.859(5) 122.2 C10 H10A F2B 1_545 0.95 2.28 3.065(4) 140.0