#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/39/2013992.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2013992 loop_ _publ_author_name 'Gallagher, John F.' 'Goswami, Shyamaprosad' 'Chatterjee, Baidyanath' 'Jana, Subrata' 'Dutta, Kalyani' _publ_section_title ; N---H···N hydrogen bonding in 4,6-diphenyl-2-pyrimidinylamine isolated from the plant Justicia secunda (Acanthaceae) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o229 _journal_page_last o231 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac 'C16 H13 N3' _chemical_formula_moiety 'C16 H13 N3' _chemical_formula_sum 'C16 H13 N3' _chemical_formula_weight 247.29 _chemical_melting_point 408 _chemical_name_common 4,6-diphenyl-2-pyrimidinylamine _chemical_name_systematic ; 4,6-diphenyl-2-pyrimidinylamine ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 83.457(5) _cell_angle_beta 77.039(7) _cell_angle_gamma 82.326(7) _cell_formula_units_Z 4 _cell_length_a 7.8263(9) _cell_length_b 10.8009(9) _cell_length_c 15.7878(12) _cell_measurement_reflns_used 74 _cell_measurement_temperature 294.0(10) _cell_measurement_theta_max 17.9 _cell_measurement_theta_min 5.4 _cell_volume 1284.0(2) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Siemens, 1996)' _computing_data_reduction XSCANS _computing_molecular_graphics 'ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 2003)' _computing_publication_material 'NRCVAX96 (Gabe et al., 1989), SHELXL97 and PREP8 (Ferguson, 1998)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293.0(10) _diffrn_measured_fraction_theta_full 1.00 _diffrn_measured_fraction_theta_max 1.00 _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.019 _diffrn_reflns_av_sigmaI/netI 0.037 _diffrn_reflns_limit_h_max 1 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 5607 _diffrn_reflns_theta_full 25.0 _diffrn_reflns_theta_max 25.0 _diffrn_reflns_theta_min 1.9 _diffrn_standards_decay_% 1 _diffrn_standards_interval_count 296 _diffrn_standards_number 4 _exptl_absorpt_coefficient_mu 0.078 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_correction_T_min 1.00 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.279 _exptl_crystal_density_meas 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 520 _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.08 _exptl_crystal_size_rad 'not measured' _refine_diff_density_max 0.18 _refine_diff_density_min -0.17 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.01 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 359 _refine_ls_number_reflns 4529 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.01 _refine_ls_R_factor_all 0.085 _refine_ls_R_factor_gt 0.047 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.055P)^2^+0.13P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.101 _refine_ls_wR_factor_ref 0.119 _reflns_number_gt 2987 _reflns_number_total 4529 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file gd1292.cif _[local]_cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2013992 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _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 _atom_site_type_symbol N1A 0.2906(2) 0.98395(14) 0.45438(9) 0.0400(4) Uani d . 1 . . N N2A 0.1831(2) 0.79337(13) 0.52793(10) 0.0414(4) Uani d . 1 . . N N4A 0.3263(3) 0.80359(18) 0.38421(12) 0.0534(5) Uani d . 1 . . N C1A 0.2662(2) 0.86235(17) 0.45848(12) 0.0398(5) Uani d . 1 . . C C2A 0.1229(2) 0.85133(16) 0.60125(11) 0.0379(4) Uani d . 1 . . C C3A 0.1455(3) 0.97573(17) 0.60400(12) 0.0431(5) Uani d . 1 . . C C4A 0.2277(2) 1.04082(16) 0.52846(12) 0.0380(4) Uani d . 1 . . C C11A 0.0241(2) 0.77766(16) 0.67766(12) 0.0409(5) Uani d . 1 . . C C12A -0.0673(3) 0.68216(17) 0.66437(13) 0.0457(5) Uani d . 1 . . C C13A -0.1672(3) 0.61669(19) 0.73382(14) 0.0562(6) Uani d . 1 . . C C14A -0.1751(3) 0.6447(2) 0.81763(15) 0.0627(6) Uani d . 1 . . C C15A -0.0830(3) 0.7372(2) 0.83208(14) 0.0619(6) Uani d . 1 . . C C16A 0.0159(3) 0.80401(19) 0.76258(13) 0.0534(5) Uani d . 1 . . C C21A 0.2457(2) 1.17614(16) 0.52505(11) 0.0377(4) Uani d . 1 . . C C22A 0.1199(3) 1.25391(17) 0.57738(12) 0.0468(5) Uani d . 1 . . C C23A 0.1299(3) 1.38105(19) 0.57199(14) 0.0562(6) Uani d . 1 . . C C24A 0.2672(3) 1.4328(2) 0.51521(15) 0.0595(6) Uani d . 1 . . C C25A 0.3950(3) 1.3568(2) 0.46384(14) 0.0569(6) Uani d . 1 . . C C26A 0.3841(3) 1.22946(18) 0.46815(12) 0.0464(5) Uani d . 1 . . C N4B 0.4727(3) 1.10820(19) 0.27553(13) 0.0658(6) Uani d . 1 . . N N1B 0.5567(2) 0.91786(14) 0.21871(10) 0.0446(4) Uani d . 1 . . N N2B 0.6145(2) 1.11152(14) 0.13196(10) 0.0487(4) Uani d . 1 . . N C1B 0.5502(3) 1.04366(18) 0.20622(12) 0.0458(5) Uani d . 1 . . C C2B 0.6895(3) 1.04656(17) 0.06315(12) 0.0426(5) Uani d . 1 . . C C3B 0.6976(3) 0.91746(17) 0.06856(12) 0.0464(5) Uani d . 1 . . C C4B 0.6286(2) 0.85520(17) 0.14819(12) 0.0422(5) Uani d . 1 . . C C11B 0.7655(3) 1.12079(17) -0.01874(12) 0.0443(5) Uani d . 1 . . C C12B 0.8234(3) 1.23583(19) -0.01535(14) 0.0543(6) Uani d . 1 . . C C13B 0.8942(3) 1.3053(2) -0.09111(16) 0.0643(6) Uani d . 1 . . C C14B 0.9032(3) 1.2623(2) -0.17068(16) 0.0689(7) Uani d . 1 . . C C15B 0.8456(3) 1.1497(2) -0.17527(14) 0.0641(6) Uani d . 1 . . C C16B 0.7778(3) 1.0784(2) -0.09973(13) 0.0533(5) Uani d . 1 . . C C21B 0.6333(3) 0.71662(17) 0.15886(12) 0.0444(5) Uani d . 1 . . C C22B 0.6101(3) 0.65153(19) 0.09227(14) 0.0573(6) Uani d . 1 . . C C23B 0.6179(3) 0.5226(2) 0.10172(17) 0.0677(7) Uani d . 1 . . C C24B 0.6505(3) 0.4568(2) 0.17753(17) 0.0679(7) Uani d . 1 . . C C25B 0.6736(3) 0.5198(2) 0.24393(15) 0.0617(6) Uani d . 1 . . C C26B 0.6631(3) 0.64968(18) 0.23587(13) 0.0517(5) Uani d . 1 . . C H1A 0.397(3) 0.8411(18) 0.3389(13) 0.052(6) Uiso d . 1 . . H H2A 0.326(3) 0.721(2) 0.3912(15) 0.076(8) Uiso d . 1 . . H H1B 0.448(3) 1.190(2) 0.2646(14) 0.067(7) Uiso d . 1 . . H H2B 0.418(3) 1.0687(18) 0.3265(14) 0.054(6) Uiso d . 1 . . H H3A 0.1063 1.0147 0.6555 0.052 Uiso calc R 1 . . H H12A -0.0610 0.6622 0.6079 0.055 Uiso calc R 1 . . H H13A -0.2290 0.5538 0.7241 0.067 Uiso calc R 1 . . H H14A -0.2429 0.6009 0.8646 0.075 Uiso calc R 1 . . H H15A -0.0873 0.7550 0.8888 0.074 Uiso calc R 1 . . H H16A 0.0772 0.8669 0.7728 0.064 Uiso calc R 1 . . H H22A 0.0273 1.2196 0.6167 0.056 Uiso calc R 1 . . H H23A 0.0436 1.4319 0.6069 0.067 Uiso calc R 1 . . H H24A 0.2739 1.5186 0.5114 0.071 Uiso calc R 1 . . H H25A 0.4891 1.3915 0.4260 0.068 Uiso calc R 1 . . H H26A 0.4702 1.1792 0.4326 0.056 Uiso calc R 1 . . H H3B 0.7481 0.8734 0.0201 0.056 Uiso calc R 1 . . H H12B 0.8145 1.2664 0.0384 0.065 Uiso calc R 1 . . H H13B 0.9356 1.3812 -0.0882 0.077 Uiso calc R 1 . . H H14B 0.9487 1.3100 -0.2216 0.083 Uiso calc R 1 . . H H15B 0.8520 1.1209 -0.2294 0.077 Uiso calc R 1 . . H H16B 0.7403 1.0014 -0.1033 0.064 Uiso calc R 1 . . H H22B 0.5890 0.6953 0.0407 0.069 Uiso calc R 1 . . H H23B 0.6011 0.4799 0.0568 0.081 Uiso calc R 1 . . H H24B 0.6568 0.3698 0.1836 0.081 Uiso calc R 1 . . H H25B 0.6965 0.4752 0.2949 0.074 Uiso calc R 1 . . H H26B 0.6759 0.6919 0.2818 0.062 Uiso calc R 1 . . H 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 N1A 0.0424(9) 0.0397(9) 0.0362(9) -0.0074(7) -0.0027(7) -0.0043(7) N2A 0.0437(9) 0.0400(9) 0.0388(9) -0.0081(7) -0.0023(8) -0.0052(7) N4A 0.0684(13) 0.0465(11) 0.0400(11) -0.0141(10) 0.0076(9) -0.0107(9) C1A 0.0409(11) 0.0408(11) 0.0364(10) -0.0054(9) -0.0042(9) -0.0057(9) C2A 0.0378(11) 0.0381(10) 0.0368(10) -0.0038(8) -0.0057(9) -0.0046(8) C3A 0.0526(12) 0.0400(11) 0.0341(10) -0.0068(9) -0.0016(9) -0.0058(8) C4A 0.0380(11) 0.0379(10) 0.0382(10) -0.0045(8) -0.0076(9) -0.0042(8) C11A 0.0430(11) 0.0360(10) 0.0397(11) -0.0026(9) -0.0034(9) 0.0002(8) C12A 0.0505(12) 0.0379(11) 0.0462(11) -0.0046(9) -0.0062(10) -0.0021(9) C13A 0.0618(14) 0.0419(11) 0.0608(14) -0.0119(10) -0.0033(11) 0.0009(10) C14A 0.0702(16) 0.0513(13) 0.0532(14) -0.0074(12) 0.0075(12) 0.0109(11) C15A 0.0799(17) 0.0623(14) 0.0371(12) -0.0054(13) -0.0026(11) -0.0003(10) C16A 0.0687(15) 0.0500(12) 0.0408(12) -0.0103(11) -0.0090(11) -0.0028(9) C21A 0.0432(11) 0.0381(10) 0.0335(10) -0.0091(9) -0.0102(9) -0.0011(8) C22A 0.0551(13) 0.0404(11) 0.0428(11) -0.0079(10) -0.0047(10) -0.0038(9) C23A 0.0710(15) 0.0426(12) 0.0547(13) -0.0037(11) -0.0115(12) -0.0094(10) C24A 0.0851(18) 0.0393(12) 0.0617(14) -0.0187(12) -0.0265(13) -0.0001(11) C25A 0.0640(15) 0.0577(14) 0.0533(13) -0.0290(12) -0.0132(11) 0.0041(11) C26A 0.0482(12) 0.0492(12) 0.0439(11) -0.0135(10) -0.0095(10) -0.0033(9) N1B 0.0515(10) 0.0420(9) 0.0372(9) -0.0037(8) -0.0034(8) -0.0043(7) N2B 0.0606(11) 0.0427(9) 0.0376(9) -0.0063(8) 0.0011(8) -0.0038(8) N4B 0.1016(17) 0.0440(12) 0.0395(11) -0.0028(11) 0.0087(11) -0.0059(9) C1B 0.0541(13) 0.0433(11) 0.0361(11) -0.0027(10) -0.0017(10) -0.0065(9) C2B 0.0419(11) 0.0448(11) 0.0385(11) -0.0033(9) -0.0046(9) -0.0022(9) C3B 0.0543(13) 0.0429(11) 0.0362(11) 0.0000(10) 0.0007(9) -0.0063(9) C4B 0.0408(11) 0.0445(11) 0.0396(11) -0.0029(9) -0.0061(9) -0.0040(9) C11B 0.0437(12) 0.0442(11) 0.0393(11) -0.0006(9) -0.0007(9) -0.0005(9) C12B 0.0607(14) 0.0488(12) 0.0497(13) -0.0059(11) -0.0057(11) -0.0005(10) C13B 0.0643(15) 0.0529(13) 0.0692(16) -0.0151(12) -0.0027(13) 0.0082(12) C14B 0.0619(16) 0.0781(17) 0.0542(15) -0.0091(13) 0.0020(12) 0.0199(13) C15B 0.0683(16) 0.0774(16) 0.0403(12) -0.0095(13) -0.0007(11) 0.0014(11) C16B 0.0566(13) 0.0573(13) 0.0427(12) -0.0087(11) -0.0035(10) -0.0019(10) C21B 0.0434(12) 0.0394(11) 0.0456(12) -0.0026(9) -0.0008(9) -0.0035(9) C22B 0.0690(15) 0.0501(13) 0.0531(13) -0.0037(11) -0.0132(12) -0.0085(10) C23B 0.0787(17) 0.0479(13) 0.0796(17) -0.0068(12) -0.0177(14) -0.0172(12) C24B 0.0706(17) 0.0415(12) 0.0856(18) -0.0064(12) -0.0057(14) -0.0020(13) C25B 0.0654(15) 0.0502(13) 0.0601(14) -0.0036(11) -0.0021(12) 0.0094(11) C26B 0.0546(13) 0.0482(12) 0.0464(12) -0.0045(10) -0.0005(10) -0.0017(10) 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 N1A C1A . 1.345(2) yes N1A C4A . 1.346(2) yes N2A C1A . 1.343(2) yes N2A C2A . 1.340(2) yes N4A C1A . 1.357(2) yes C2A C3A . 1.385(2) yes C2A C11A . 1.488(2) yes C3A C4A . 1.384(2) yes C4A C21A . 1.481(2) yes C11A C16A . 1.388(3) ? C11A C12A . 1.390(3) ? C12A C13A . 1.378(3) ? C13A C14A . 1.377(3) ? C14A C15A . 1.374(3) ? C15A C16A . 1.382(3) ? C21A C26A . 1.387(3) ? C21A C22A . 1.389(2) ? C22A C23A . 1.378(3) ? C23A C24A . 1.373(3) ? C24A C25A . 1.378(3) ? C25A C26A . 1.383(3) ? N4A H1A . 0.89(2) ? N4A H2A . 0.89(2) ? C3A H3A . 0.9300 ? C12A H12A . 0.9300 ? C13A H13A . 0.9300 ? C14A H14A . 0.9300 ? C15A H15A . 0.9300 ? C16A H16A . 0.9300 ? C22A H22A . 0.9300 ? C23A H23A . 0.9300 ? C24A H24A . 0.9300 ? C25A H25A . 0.9300 ? C26A H26A . 0.9300 ? N1B C1B . 1.346(2) yes N1B C4B . 1.343(2) yes N2B C1B . 1.343(2) yes N2B C2B . 1.340(2) yes N4B C1B . 1.347(2) yes C2B C3B . 1.381(3) yes C2B C11B . 1.488(3) yes C3B C4B . 1.387(3) yes C4B C21B . 1.484(3) yes C11B C16B . 1.386(3) ? C11B C12B . 1.389(3) ? C12B C13B . 1.382(3) ? C13B C14B . 1.372(3) ? C14B C15B . 1.368(3) ? C15B C16B . 1.383(3) ? C21B C22B . 1.386(3) ? C21B C26B . 1.392(3) ? C22B C23B . 1.378(3) ? C23B C24B . 1.377(3) ? C24B C25B . 1.369(3) ? C25B C26B . 1.387(3) ? N4B H1B . 0.89(2) ? N4B H2B . 0.91(2) ? C3B H3B . 0.9300 ? C12B H12B . 0.9300 ? C13B H13B . 0.9300 ? C14B H14B . 0.9300 ? C15B H15B . 0.9300 ? C16B H16B . 0.9300 ? C22B H22B . 0.9300 ? C23B H23B . 0.9300 ? C24B H24B . 0.9300 ? C25B H25B . 0.9300 ? C26B H26B . 0.9300 ? 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' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 0 0 0 3 8 -1 1 -4 -3 2 -1 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C1A N1A C4A 116.02(15) ? C1A N2A C2A 116.30(15) ? N1A C1A N2A 126.76(17) yes N1A C1A N4A 117.05(17) yes N2A C1A N4A 116.15(17) yes N2A C2A C3A 121.13(17) ? N2A C2A C11A 116.88(16) ? C3A C2A C11A 121.94(17) ? C2A C3A C4A 118.63(17) ? N1A C4A C3A 121.11(16) ? N1A C4A C21A 117.32(16) ? C3A C4A C21A 121.56(17) ? C12A C11A C2A 119.64(17) ? C16A C11A C2A 121.73(18) ? C12A C11A C16A 118.59(18) ? C11A C12A C13A 120.85(19) ? C12A C13A C14A 119.8(2) ? C13A C14A C15A 120.1(2) ? C14A C15A C16A 120.3(2) ? C15A C16A C11A 120.3(2) ? C22A C21A C4A 120.32(17) ? C26A C21A C4A 121.40(17) ? C22A C21A C26A 118.25(17) ? C21A C22A C23A 121.08(19) ? C22A C23A C24A 120.1(2) ? C23A C24A C25A 119.64(19) ? C24A C25A C26A 120.4(2) ? C25A C26A C21A 120.4(2) ? C2A C3A H3A 120.7 ? C4A C3A H3A 120.7 ? C13A C12A H12A 119.6 ? C11A C12A H12A 119.6 ? C14A C13A H13A 120.1 ? C12A C13A H13A 120.1 ? C15A C14A H14A 119.9 ? C13A C14A H14A 119.9 ? C14A C15A H15A 119.9 ? C16A C15A H15A 119.9 ? C15A C16A H16A 119.8 ? C11A C16A H16A 119.8 ? C23A C22A H22A 119.5 ? C21A C22A H22A 119.5 ? C24A C23A H23A 119.9 ? C22A C23A H23A 119.9 ? C23A C24A H24A 120.2 ? C25A C24A H24A 120.2 ? C24A C25A H25A 119.8 ? C26A C25A H25A 119.8 ? C25A C26A H26A 119.8 ? C21A C26A H26A 119.8 ? C1A N4A H1A 119.5(13) ? C1A N4A H2A 114.8(15) ? H1A N4A H2A 122(2) ? C1B N1B C4B 115.96(16) ? C1B N2B C2B 116.09(16) ? N1B C1B N2B 126.72(17) yes N1B C1B N4B 116.73(18) yes N2B C1B N4B 116.55(18) yes N2B C2B C3B 121.59(17) ? N2B C2B C11B 116.43(17) ? C3B C2B C11B 121.98(18) ? C2B C3B C4B 118.26(18) ? N1B C4B C3B 121.32(17) ? N1B C4B C21B 117.49(16) ? C3B C4B C21B 121.19(17) ? C12B C11B C2B 120.26(18) ? C16B C11B C2B 121.24(18) ? C16B C11B C12B 118.49(18) ? C11B C12B C13B 120.6(2) ? C12B C13B C14B 119.9(2) ? C13B C14B C15B 120.2(2) ? C14B C15B C16B 120.2(2) ? C15B C16B C11B 120.5(2) ? C22B C21B C4B 120.76(18) ? C26B C21B C4B 120.34(18) ? C22B C21B C26B 118.89(18) ? C21B C22B C23B 120.6(2) ? C22B C23B C24B 120.1(2) ? C23B C24B C25B 119.9(2) ? C24B C25B C26B 120.6(2) ? C25B C26B C21B 119.8(2) ? C2B C3B H3B 120.9 ? C4B C3B H3B 120.9 ? C13B C12B H12B 119.7 ? C11B C12B H12B 119.7 ? C14B C13B H13B 120.0 ? C12B C13B H13B 120.0 ? C15B C14B H14B 119.9 ? C13B C14B H14B 119.9 ? C14B C15B H15B 119.9 ? C16B C15B H15B 119.9 ? C15B C16B H16B 119.7 ? C11B C16B H16B 119.7 ? C23B C22B H22B 119.7 ? C21B C22B H22B 119.7 ? C24B C23B H23B 119.9 ? C22B C23B H23B 119.9 ? C23B C24B H24B 120.1 ? C25B C24B H24B 120.1 ? C24B C25B H25B 119.7 ? C26B C25B H25B 119.7 ? C25B C26B H26B 120.1 ? C21B C26B H26B 120.1 ? C1B N4B H1B 116.3(14) ? C1B N4B H2B 121.1(12) ? H1B N4B H2B 119.8(19) ? 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 _geom_hbond_publ_flag N4A H1A N1B 1_555 0.89(2) 2.17(2) 3.058(2) 172.7(18) yes N4B H2B N1A 1_555 0.91(2) 2.20(2) 3.106(3) 175.8(17) yes C12A H12A Cg1 2_576 0.93 2.77 3.538(2) 141 yes C26A H26A Cg2 2_676 0.93 2.78 3.393(2) 124 yes 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 _geom_torsion_publ_flag N1A C4A C21A C26A -29.8(3) yes C3A C4A C21A C26A 151.83(19) yes C3A C2A C11A C12A 149.4(2) yes C2A N2A C1A N1A -2.0(3) ? C2A N2A C1A N4A -179.66(17) ? C4A N1A C1A N2A 1.4(3) ? C4A N1A C1A N4A 179.04(17) ? C1A N2A C2A C3A 0.3(3) ? C1A N2A C2A C11A 177.57(17) ? N2A C2A C3A C4A 1.8(3) ? C11A C2A C3A C4A -175.34(17) ? C1A N1A C4A C3A 0.9(3) ? C1A N1A C4A C21A -177.45(16) ? C2A C3A C4A N1A -2.5(3) ? C2A C3A C4A C21A 175.85(17) ? N2A C2A C11A C16A 154.15(18) ? C3A C2A C11A C16A -28.6(3) ? N2A C2A C11A C12A -27.9(3) ? C16A C11A C12A C13A 1.4(3) ? C2A C11A C12A C13A -176.68(18) ? C11A C12A C13A C14A -0.9(3) ? C12A C13A C14A C15A -0.3(3) ? C13A C14A C15A C16A 1.0(3) ? C14A C15A C16A C11A -0.5(3) ? C12A C11A C16A C15A -0.7(3) ? C2A C11A C16A C15A 177.30(19) ? N1A C4A C21A C22A 148.11(18) ? C3A C4A C21A C22A -30.3(3) ? C26A C21A C22A C23A 1.2(3) ? C4A C21A C22A C23A -176.82(19) ? C21A C22A C23A C24A -1.0(3) ? C22A C23A C24A C25A -0.2(3) ? C23A C24A C25A C26A 1.1(3) ? C24A C25A C26A C21A -0.9(3) ? C22A C21A C26A C25A -0.3(3) ? C4A C21A C26A C25A 177.71(18) ? N1B C4B C21B C26B -36.5(3) yes C3B C4B C21B C26B 142.9(2) yes C3B C2B C11B C12B -152.6(2) yes C2B N2B C1B N1B 1.4(3) ? C2B N2B C1B N4B -179.29(19) ? C4B N1B C1B N2B -3.0(3) ? C4B N1B C1B N4B 177.69(19) ? C1B N2B C2B C3B 0.8(3) ? C1B N2B C2B C11B -178.38(18) ? N2B C2B C3B C4B -1.2(3) ? C11B C2B C3B C4B 177.94(18) ? C1B N1B C4B C3B 2.4(3) ? C1B N1B C4B C21B -178.26(17) ? C2B C3B C4B N1B -0.5(3) ? C2B C3B C4B C21B -179.81(18) ? N2B C2B C11B C16B -152.50(19) ? C3B C2B C11B C16B 28.3(3) ? N2B C2B C11B C12B 26.5(3) ? C16B C11B C12B C13B -1.0(3) ? C2B C11B C12B C13B 180.0(2) ? C11B C12B C13B C14B 1.8(3) ? C12B C13B C14B C15B -1.3(4) ? C13B C14B C15B C16B 0.0(4) ? C14B C15B C16B C11B 0.8(3) ? C12B C11B C16B C15B -0.3(3) ? C2B C11B C16B C15B 178.7(2) ? N1B C4B C21B C22B 144.24(19) ? C3B C4B C21B C22B -36.4(3) ? C26B C21B C22B C23B -0.6(3) ? C4B C21B C22B C23B 178.7(2) ? C21B C22B C23B C24B -0.6(4) ? C22B C23B C24B C25B 0.6(4) ? C23B C24B C25B C26B 0.5(4) ? C24B C25B C26B C21B -1.6(3) ? C22B C21B C26B C25B 1.7(3) ? C4B C21B C26B C25B -177.7(2) ?