data_MFA-BP _iucr_refine_instructions_details ; TITL MFA-BP in P-1 CELL 0.71073 7.3302 8.6992 13.6719 106.276 99.368 98.738 ZERR 1.00 0.0004 0.0005 0.0008 0.001 0.001 0.001 LATT 1 SFAC C H N O UNIT 40 38 4 4 TEMP -90.000 SIZE 0.48 0.46 0.42 EQIV $1 X, -1+Y, Z HTAB N1 O1 HTAB O2 N2_$1 L.S. 10 BOND $H ACTA FMAP 2 PLAN 6 OMIT -2 56 OMIT 2 -1 1 OMIT -1 0 2 WGHT 0.059100 0.180500 FVAR 0.24718 N1 3 0.254758 0.534526 0.373837 11.00000 0.04178 0.02347 = 0.03121 0.00793 0.01819 0.00716 O1 4 0.228679 0.247055 0.232157 11.00000 0.05934 0.03014 = 0.03502 0.00752 0.02454 0.00828 O2 4 0.345883 0.239352 0.091328 11.00000 0.04870 0.04237 = 0.02824 0.00588 0.01752 0.01153 C11 1 0.373431 0.498658 0.214308 11.00000 0.02393 0.03543 = 0.02627 0.01327 0.00614 0.00952 C12 1 0.341107 0.599764 0.308740 11.00000 0.02356 0.03050 = 0.02797 0.01250 0.00701 0.00777 C13 1 0.402292 0.770455 0.334053 11.00000 0.02921 0.03029 = 0.03742 0.01212 0.00842 0.00547 C14 1 0.491178 0.837424 0.269698 11.00000 0.03255 0.03660 = 0.05115 0.02206 0.00822 0.00242 C15 1 0.524874 0.738696 0.177897 11.00000 0.03226 0.05303 = 0.04550 0.03031 0.01346 0.00702 C16 1 0.465829 0.571394 0.151211 11.00000 0.02861 0.04938 = 0.03029 0.01950 0.00977 0.01148 C17 1 0.309073 0.319411 0.181444 11.00000 0.02808 0.03733 = 0.02361 0.00936 0.00807 0.01260 C21 1 0.205938 0.628121 0.466088 11.00000 0.03069 0.02150 = 0.02720 0.00700 0.01142 0.00343 C22 1 0.315614 0.640651 0.562056 11.00000 0.02855 0.03029 = 0.03341 0.00989 0.00896 0.00851 C23 1 0.267954 0.724002 0.653238 11.00000 0.03167 0.03623 = 0.02662 0.00830 0.00353 0.00627 C24 1 0.111305 0.795260 0.648371 11.00000 0.03188 0.02698 = 0.02686 0.00519 0.01065 0.00401 C25 1 -0.000278 0.783758 0.553089 11.00000 0.02692 0.02306 = 0.02997 0.00951 0.01014 0.00393 C26 1 0.047123 0.699435 0.459974 11.00000 0.02829 0.02382 = 0.02647 0.00947 0.00758 0.00268 C27 1 -0.173225 0.858124 0.550109 11.00000 0.03496 0.04039 = 0.04034 0.01699 0.01518 0.01598 C28 1 -0.072466 0.685275 0.356393 11.00000 0.03854 0.04193 = 0.02829 0.01197 0.00496 0.00930 N2 3 0.193722 0.919492 0.040747 11.00000 0.04250 0.03787 = 0.02918 0.00637 0.00682 0.01498 C1 1 0.213520 0.800813 -0.040810 11.00000 0.04835 0.04499 = 0.03160 0.00538 0.01535 0.00933 C2 1 0.140314 0.637100 -0.059683 11.00000 0.04695 0.04146 = 0.02825 -0.00095 0.01405 0.01018 C3 1 0.039132 0.587670 0.007771 11.00000 0.02988 0.03748 = 0.02187 0.00441 0.00189 0.01496 C4 1 0.015886 0.711830 0.091471 11.00000 0.05644 0.03931 = 0.03035 0.00753 0.01888 0.01862 C5 1 0.094844 0.872148 0.104817 11.00000 0.06150 0.03701 = 0.03286 0.00485 0.01854 0.01956 H11 2 0.216415 0.428113 0.351588 11.00000 0.04748 H21 2 0.289281 0.123701 0.073098 11.00000 0.08136 H13 2 0.381289 0.839951 0.397739 11.00000 0.04290 H14 2 0.532636 0.956801 0.291178 11.00000 0.04883 H15 2 0.586975 0.786171 0.133355 11.00000 0.04462 H16 2 0.485201 0.498581 0.086863 11.00000 0.03967 H22 2 0.425150 0.589064 0.562999 11.00000 0.04134 H23 2 0.344313 0.732401 0.720543 11.00000 0.04116 H24 2 0.075299 0.852577 0.713432 11.00000 0.03657 H27A 2 -0.167504 0.936692 0.511104 11.00000 0.05017 H27B 2 -0.292534 0.771488 0.515210 11.00000 0.05798 H27C 2 -0.185173 0.914927 0.621891 11.00000 0.05506 H28A 2 -0.211560 0.644614 0.351391 11.00000 0.06257 H28B 2 -0.042480 0.606229 0.299757 11.00000 0.05782 H28C 2 -0.059183 0.789475 0.342558 11.00000 0.06857 H1 2 0.288504 0.837533 -0.087558 11.00000 0.05373 H2 2 0.161104 0.560856 -0.118636 11.00000 0.06305 H4 2 -0.050746 0.692342 0.144277 11.00000 0.05731 H5 2 0.085707 0.961596 0.162717 11.00000 0.05145 HKLF 4 REM p-1 in P-1 REM R1 = 0.0406 for 3311 Fo > 4sig(Fo) and 0.0476 for all 3878 data REM 293 parameters refined using 0 restraints END WGHT 0.0591 0.1806 REM Highest difference peak 0.237, deepest hole -0.210, 1-sigma level 0.045 Q1 1 -0.0829 0.8213 0.5551 11.00000 0.05 0.24 Q2 1 0.3572 0.4138 0.2021 11.00000 0.05 0.22 Q3 1 0.3788 0.6841 0.3230 11.00000 0.05 0.21 Q4 1 0.1238 0.6543 0.4607 11.00000 0.05 0.21 Q5 1 0.4515 0.5390 0.1956 11.00000 0.05 0.21 Q6 1 0.4096 0.5452 0.2766 11.00000 0.05 0.20 ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C15 H15 N O2), C10 H8 N2' _chemical_formula_sum 'C40 H38 N4 O4' _chemical_formula_weight 638.74 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.3302(4) _cell_length_b 8.6992(5) _cell_length_c 13.6719(8) _cell_angle_alpha 106.276(1) _cell_angle_beta 99.368(1) _cell_angle_gamma 98.738(1) _cell_volume 807.55(8) _cell_formula_units_Z 1 _cell_measurement_temperature 183(2) _cell_measurement_reflns_used 4522 _cell_measurement_theta_min 2.494 _cell_measurement_theta_max 30.500 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.46 _exptl_crystal_size_min 0.42 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.313 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 338 _exptl_absorpt_coefficient_mu 0.086 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9600 _exptl_absorpt_correction_T_max 0.9649 _exptl_absorpt_process_details 'SADABS (Bruker, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 183(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX II' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 8341 _diffrn_reflns_av_R_equivalents 0.0151 _diffrn_reflns_av_sigmaI/netI 0.0193 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.49 _diffrn_reflns_theta_max 28.00 _reflns_number_total 3878 _reflns_number_gt 3311 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'APEX2 (Bruker, 2008)' _computing_cell_refinement 'SAINT (Bruker, 2008)' _computing_data_reduction 'SAINT (Bruker, 2008)' _computing_structure_solution 'SHELXTL (Sheldrick, 2008)' _computing_structure_refinement 'SHELXTL (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _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^ > 2sigma(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. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+0.1805P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3878 _refine_ls_number_parameters 293 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0476 _refine_ls_R_factor_gt 0.0406 _refine_ls_wR_factor_ref 0.1137 _refine_ls_wR_factor_gt 0.1088 _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_restrained_S_all 1.050 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N1 N 0.25476(15) 0.53453(12) 0.37384(8) 0.0310(2) Uani 1 1 d . . . O1 O 0.22868(14) 0.24706(10) 0.23216(7) 0.0405(2) Uani 1 1 d . . . O2 O 0.34588(14) 0.23935(12) 0.09133(7) 0.0395(2) Uani 1 1 d . . . C11 C 0.37343(15) 0.49866(14) 0.21431(8) 0.0273(2) Uani 1 1 d . . . C12 C 0.34111(14) 0.59976(13) 0.30874(8) 0.0262(2) Uani 1 1 d . . . C13 C 0.40229(16) 0.77045(15) 0.33405(10) 0.0319(2) Uani 1 1 d . . . C14 C 0.49118(18) 0.83742(17) 0.26970(11) 0.0390(3) Uani 1 1 d . . . C15 C 0.52487(18) 0.73870(18) 0.17790(11) 0.0400(3) Uani 1 1 d . . . C16 C 0.46583(16) 0.57139(17) 0.15121(10) 0.0338(3) Uani 1 1 d . . . C17 C 0.30907(15) 0.31941(14) 0.18144(8) 0.0288(2) Uani 1 1 d . . . C21 C 0.20594(15) 0.62812(12) 0.46609(8) 0.0262(2) Uani 1 1 d . . . C22 C 0.31561(16) 0.64065(14) 0.56206(9) 0.0302(2) Uani 1 1 d . . . C23 C 0.26795(17) 0.72400(15) 0.65324(9) 0.0323(3) Uani 1 1 d . . . C24 C 0.11130(16) 0.79526(13) 0.64837(9) 0.0290(2) Uani 1 1 d . . . C25 C -0.00028(15) 0.78376(13) 0.55309(9) 0.0261(2) Uani 1 1 d . . . C26 C 0.04712(15) 0.69944(13) 0.45997(8) 0.0260(2) Uani 1 1 d . . . C27 C -0.17322(18) 0.85812(17) 0.55011(11) 0.0359(3) Uani 1 1 d . . . C28 C -0.07247(19) 0.68528(17) 0.35639(10) 0.0362(3) Uani 1 1 d . . . N2 N 0.19372(16) 0.91949(13) 0.04075(8) 0.0368(2) Uani 1 1 d . . . C1 C 0.2135(2) 0.80081(18) -0.04081(10) 0.0423(3) Uani 1 1 d . . . C2 C 0.1403(2) 0.63710(17) -0.05968(10) 0.0406(3) Uani 1 1 d . . . C3 C 0.03913(16) 0.58767(15) 0.00777(8) 0.0303(2) Uani 1 1 d . . . C4 C 0.0159(2) 0.71183(17) 0.09147(10) 0.0406(3) Uani 1 1 d . . . C5 C 0.0948(2) 0.87215(17) 0.10482(11) 0.0430(3) Uani 1 1 d . . . H11 H 0.216(2) 0.428(2) 0.3516(13) 0.047(4) Uiso 1 1 d . . . H21 H 0.289(3) 0.124(3) 0.0731(17) 0.081(7) Uiso 1 1 d . . . H13 H 0.381(2) 0.840(2) 0.3977(13) 0.043(4) Uiso 1 1 d . . . H14 H 0.533(2) 0.957(2) 0.2912(13) 0.049(4) Uiso 1 1 d . . . H15 H 0.587(2) 0.7862(19) 0.1334(13) 0.045(4) Uiso 1 1 d . . . H16 H 0.485(2) 0.4986(19) 0.0869(12) 0.040(4) Uiso 1 1 d . . . H22 H 0.425(2) 0.5891(19) 0.5630(12) 0.041(4) Uiso 1 1 d . . . H23 H 0.344(2) 0.7324(18) 0.7205(13) 0.041(4) Uiso 1 1 d . . . H24 H 0.075(2) 0.8526(18) 0.7134(12) 0.037(4) Uiso 1 1 d . . . H27A H -0.168(2) 0.937(2) 0.5111(13) 0.050(4) Uiso 1 1 d . . . H27B H -0.293(3) 0.771(2) 0.5152(14) 0.058(5) Uiso 1 1 d . . . H27C H -0.185(2) 0.915(2) 0.6219(14) 0.055(5) Uiso 1 1 d . . . H28A H -0.212(3) 0.645(2) 0.3514(14) 0.063(5) Uiso 1 1 d . . . H28B H -0.042(3) 0.606(2) 0.2998(15) 0.058(5) Uiso 1 1 d . . . H28C H -0.059(3) 0.789(3) 0.3426(15) 0.069(6) Uiso 1 1 d . . . H1 H 0.289(2) 0.838(2) -0.0876(14) 0.054(5) Uiso 1 1 d . . . H2 H 0.161(3) 0.561(2) -0.1186(15) 0.063(5) Uiso 1 1 d . . . H4 H -0.051(3) 0.692(2) 0.1443(14) 0.057(5) Uiso 1 1 d . . . H5 H 0.086(2) 0.962(2) 0.1627(14) 0.051(4) Uiso 1 1 d . . . 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 N1 0.0418(5) 0.0235(5) 0.0312(5) 0.0079(4) 0.0182(4) 0.0072(4) O1 0.0593(6) 0.0301(4) 0.0350(5) 0.0075(4) 0.0245(4) 0.0083(4) O2 0.0487(5) 0.0424(5) 0.0282(4) 0.0059(4) 0.0175(4) 0.0115(4) C11 0.0239(5) 0.0354(6) 0.0263(5) 0.0133(4) 0.0061(4) 0.0095(4) C12 0.0236(5) 0.0305(5) 0.0280(5) 0.0125(4) 0.0070(4) 0.0078(4) C13 0.0292(5) 0.0303(6) 0.0374(6) 0.0121(5) 0.0084(5) 0.0055(4) C14 0.0325(6) 0.0366(6) 0.0512(8) 0.0221(6) 0.0082(5) 0.0024(5) C15 0.0323(6) 0.0530(8) 0.0455(7) 0.0303(6) 0.0135(5) 0.0070(5) C16 0.0286(5) 0.0494(7) 0.0303(6) 0.0195(5) 0.0098(5) 0.0115(5) C17 0.0281(5) 0.0373(6) 0.0236(5) 0.0094(4) 0.0081(4) 0.0126(4) C21 0.0307(5) 0.0215(5) 0.0272(5) 0.0070(4) 0.0114(4) 0.0034(4) C22 0.0285(5) 0.0303(5) 0.0334(6) 0.0099(5) 0.0090(4) 0.0085(4) C23 0.0317(6) 0.0362(6) 0.0266(5) 0.0083(5) 0.0035(4) 0.0063(5) C24 0.0319(5) 0.0270(5) 0.0269(5) 0.0052(4) 0.0107(4) 0.0040(4) C25 0.0269(5) 0.0231(5) 0.0300(5) 0.0095(4) 0.0101(4) 0.0039(4) C26 0.0283(5) 0.0238(5) 0.0265(5) 0.0095(4) 0.0076(4) 0.0027(4) C27 0.0350(6) 0.0404(7) 0.0403(7) 0.0170(6) 0.0152(5) 0.0160(5) C28 0.0385(6) 0.0419(7) 0.0283(6) 0.0120(5) 0.0050(5) 0.0093(5) N2 0.0425(6) 0.0379(6) 0.0292(5) 0.0064(4) 0.0068(4) 0.0150(4) C1 0.0484(7) 0.0450(7) 0.0316(6) 0.0054(5) 0.0154(6) 0.0093(6) C2 0.0470(7) 0.0415(7) 0.0282(6) -0.0009(5) 0.0140(5) 0.0102(6) C3 0.0299(5) 0.0375(6) 0.0219(5) 0.0044(4) 0.0019(4) 0.0150(5) C4 0.0564(8) 0.0393(7) 0.0304(6) 0.0075(5) 0.0189(6) 0.0186(6) C5 0.0615(8) 0.0370(7) 0.0329(6) 0.0049(5) 0.0185(6) 0.0196(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C12 1.3683(14) . ? N1 C21 1.4288(14) . ? N1 H11 0.874(17) . ? O1 C17 1.2203(14) . ? O2 C17 1.3267(13) . ? O2 H21 0.97(2) . ? C11 C16 1.4033(15) . ? C11 C12 1.4223(15) . ? C11 C17 1.4733(16) . ? C12 C13 1.4088(16) . ? C13 C14 1.3772(17) . ? C13 H13 0.961(16) . ? C14 C15 1.391(2) . ? C14 H14 0.980(17) . ? C15 C16 1.378(2) . ? C15 H15 0.961(16) . ? C16 H16 0.975(15) . ? C21 C22 1.3891(16) . ? C21 C26 1.4014(15) . ? C22 C23 1.3835(16) . ? C22 H22 0.978(16) . ? C23 C24 1.3863(17) . ? C23 H23 0.973(16) . ? C24 C25 1.3897(16) . ? C24 H24 0.989(15) . ? C25 C26 1.4062(15) . ? C25 C27 1.5081(16) . ? C26 C28 1.5015(16) . ? C27 H27A 0.978(18) . ? C27 H27B 1.011(19) . ? C27 H27C 0.992(18) . ? C28 H28A 1.01(2) . ? C28 H28B 0.961(19) . ? C28 H28C 0.97(2) . ? N2 C5 1.3343(18) . ? N2 C1 1.3353(16) . ? C1 C2 1.378(2) . ? C1 H1 0.994(18) . ? C2 C3 1.3905(18) . ? C2 H2 0.940(19) . ? C3 C4 1.3899(16) . ? C3 C3 1.488(2) 2_565 ? C4 C5 1.375(2) . ? C4 H4 0.973(18) . ? C5 H5 0.961(17) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C12 N1 C21 124.73(9) . . ? C12 N1 H11 115.3(11) . . ? C21 N1 H11 119.5(11) . . ? C17 O2 H21 109.2(13) . . ? C16 C11 C12 119.32(11) . . ? C16 C11 C17 119.78(10) . . ? C12 C11 C17 120.90(10) . . ? N1 C12 C13 120.62(10) . . ? N1 C12 C11 121.52(10) . . ? C13 C12 C11 117.87(10) . . ? C14 C13 C12 121.14(12) . . ? C14 C13 H13 120.3(9) . . ? C12 C13 H13 118.6(9) . . ? C13 C14 C15 121.10(12) . . ? C13 C14 H14 118.1(10) . . ? C15 C14 H14 120.8(10) . . ? C16 C15 C14 118.88(11) . . ? C16 C15 H15 120.4(10) . . ? C14 C15 H15 120.7(10) . . ? C15 C16 C11 121.69(12) . . ? C15 C16 H16 121.1(9) . . ? C11 C16 H16 117.2(9) . . ? O1 C17 O2 121.34(11) . . ? O1 C17 C11 123.68(10) . . ? O2 C17 C11 114.97(10) . . ? C22 C21 C26 120.93(10) . . ? C22 C21 N1 118.13(10) . . ? C26 C21 N1 120.89(10) . . ? C23 C22 C21 119.89(10) . . ? C23 C22 H22 121.7(9) . . ? C21 C22 H22 118.4(9) . . ? C22 C23 C24 119.80(11) . . ? C22 C23 H23 120.0(9) . . ? C24 C23 H23 120.2(9) . . ? C23 C24 C25 121.12(10) . . ? C23 C24 H24 119.9(8) . . ? C25 C24 H24 119.0(8) . . ? C24 C25 C26 119.50(10) . . ? C24 C25 C27 119.98(10) . . ? C26 C25 C27 120.51(10) . . ? C21 C26 C25 118.75(10) . . ? C21 C26 C28 121.08(10) . . ? C25 C26 C28 120.16(10) . . ? C25 C27 H27A 111.2(10) . . ? C25 C27 H27B 111.3(10) . . ? H27A C27 H27B 107.4(14) . . ? C25 C27 H27C 110.5(10) . . ? H27A C27 H27C 108.7(14) . . ? H27B C27 H27C 107.5(14) . . ? C26 C28 H28A 112.5(11) . . ? C26 C28 H28B 112.0(11) . . ? H28A C28 H28B 104.2(15) . . ? C26 C28 H28C 111.8(12) . . ? H28A C28 H28C 107.4(16) . . ? H28B C28 H28C 108.5(16) . . ? C5 N2 C1 116.28(12) . . ? N2 C1 C2 123.52(12) . . ? N2 C1 H1 115.5(10) . . ? C2 C1 H1 121.0(10) . . ? C1 C2 C3 120.18(11) . . ? C1 C2 H2 118.4(12) . . ? C3 C2 H2 121.4(12) . . ? C4 C3 C2 116.10(12) . . ? C4 C3 C3 121.61(14) . 2_565 ? C2 C3 C3 122.29(13) . 2_565 ? C5 C4 C3 119.89(12) . . ? C5 C4 H4 116.5(11) . . ? C3 C4 H4 123.6(11) . . ? N2 C5 C4 124.02(12) . . ? N2 C5 H5 113.2(10) . . ? C4 C5 H5 122.7(10) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H11 O1 0.874(17) 1.950(17) 2.6573(13) 137.0(15) . O2 H21 N2 0.97(2) 1.71(2) 2.6818(15) 179(2) 1_545 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.237 _refine_diff_density_min -0.210 _refine_diff_density_rms 0.045