# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2006 data_global _journal_name_full 'New J.Chem.(Nouv.J.Chim.)' _journal_coden_Cambridge 0440 #============================================================================== # 0. AUDIT DETAILS _audit_creation_date 'Jun 20 11:57:15 2006' _audit_creation_method 'PLATON option' _audit_update_record ; ; _publ_contact_author_name J.Reedijk _publ_contact_author_address ; Leiden Institute of Chemistry Gorlaeus Laboratories Leiden University P O Box 9502 Leiden 2300 RA NETHERLANDS ; _publ_contact_author_email REEDIJK@CHEM.LEIDENUNIV.NL _publ_section_title ; Nucleic Acids in 2 dimensions: layers of base pairs linked by carboxylate ; # 4. TEXT _publ_section_exptl_refinement ; The measured crystal was a non-merohedral twin. Twin operation: 2-fold rotation around (0 1 1). Twin matrix: (-1 0 0, 0.476 0.078 0.992, 0.476 1.078 -0.078). Detwinning performed by PLATON/TwinRotMat (Spek, 2003). ; _publ_section_references ; Hooft, R.W.W. (1998). Collect Software, Nonius B.V., Delft, The Netherlands. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C.W. Carter & R.M. Sweet, pp. 307-326. London: Academic Press. Sheldrick, G.M. (1997). SHELXS97. University of Gottingen, Germany. Sheldrick, G.M. (1997). SHELXL97. University of Gottingen, Germany. Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13. Wilson, A.J.C. (1992). Ed. International Tables for Crystallography, Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands. ; _publ_section_acknowledgements ; This work was supported in part (ALS) by the Council for the Chemical Sciences of the Netherlands Organization for Scientific Research (CW-NWO). ; _publ_section_figure_captions ? loop_ _publ_author_name J.Reedijk 'Eva Corral' 'Huub Kooijman' 'Anthony L. Spek' #=============================================================================== data_(Heg)(HCOO) _database_code_depnum_ccdc_archive 'CCDC 612070' #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C7 H10 N5 O, C H O2' _chemical_formula_structural ? _chemical_formula_sum 'C8 H11 N5 O3' _chemical_formula_iupac ? _chemical_formula_weight 225.22 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 '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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4575(12) _cell_length_b 11.6882(12) _cell_length_c 12.8664(15) _cell_angle_alpha 114.651(10) _cell_angle_beta 94.767(11) _cell_angle_gamma 101.729(10) _cell_volume 980.1(2) _cell_formula_units_Z 4 _cell_measurement_temperature 150 _cell_measurement_reflns_used 295 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 25.0 _cell_special_details ; Quoted _cell_measurement_* data items refer to the initial cell determination. The cell parameters as reported in _cell_* are based on the complete data set. ; _exptl_crystal_description prism _exptl_crystal_colour 'pale pink' _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.050 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.526 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 472 _exptl_absorpt_coefficient_mu 0.120 _exptl_crystal_density_meas_temp ? # Permitted for _exptl_absorpt_correction_type : # analytical 'analytical from crystal shape' # Example: de Meulenaer&Tompa: ABST # cylinder 'cylindrical' # gaussian 'Gaussian from crystal shape' # Example: PLATON/ABSG # integration 'integration from crystal shape' # multi-scan 'symmetry-related measurements' # Example: SADABS, MULABS # none 'no absorption corr. applied' # numerical 'numerical from crystal shape' # psi-scan 'psi-scan corrections' # Example: PLATON/ABSP # refdelf 'refined from delta-F' # Example: SHELXA, DIFABS, DELABS # sphere 'spherical' # Example: PLATON/ABSS _exptl_absorpt_correction_type none # Example: '(North et al., 1968)' _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ; _diffrn_ambient_temperature 150 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD area detector' _diffrn_measurement_method '\f scans and \w scans with \k offset' _diffrn_detector_area_resol_mean 18.4 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number 3550 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0559 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.77 _diffrn_reflns_theta_max 25.42 _diffrn_reflns_theta_full 25.42 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measured_fraction_theta_full 0.987 _diffrn_reflns_reduction_process ; ; # number of unique reflections _reflns_number_total 3550 # number of reflections > n sig(I) _reflns_number_gt 2847 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Collect (Hooft, 1998)' _computing_cell_refinement 'Denzo (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2003)' _computing_publication_material 'PLATON (Spek, 2003)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement on F^2^ for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating -R-factor-obs 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 'w=1/[\s^2^(F~o~^2^)+(0.0773P)^2^+0.58P] where P=(F~o~^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom # Permitted for _refine_ls_hydrogen_treatment : # refall - refined all H parameters # refxyz - refined H coordinates only # refU - refined H U only # noref - no refinement of H parameters # constr - H parameters constrained # mixed - some constrained, some independent # undef - H-atom parameters not defined _refine_ls_hydrogen_treatment refxyz _refine_ls_extinction_method none _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack . _refine_ls_number_reflns 3550 _refine_ls_number_parameters 356 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.0673 _refine_ls_R_factor_gt 0.0515 _refine_ls_wR_factor_ref 0.1540 _refine_ls_wR_factor_gt 0.1417 _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_restrained_S_all 1.085 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.265 _refine_diff_density_min -0.288 _refine_diff_density_rms 0.063 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags O11 O Uani 0.2476(3) 0.21250(18) 0.22272(16) 1.000 0.0285(6) . . N11 N Uani 0.1533(3) 0.2836(2) 0.09118(19) 1.000 0.0217(7) . . N12 N Uani 0.0605(3) 0.3407(2) -0.05176(19) 1.000 0.0266(7) . . N13 N Uani 0.0670(3) 0.4828(2) 0.13864(17) 1.000 0.0208(7) . . N14 N Uani 0.1969(3) 0.4731(2) 0.40599(19) 1.000 0.0238(7) . . N15 N Uani 0.0942(3) 0.6041(2) 0.34798(18) 1.000 0.0218(7) . . C11 C Uani 0.0937(4) 0.3717(2) 0.0610(2) 1.000 0.0210(8) . . C12 C Uani 0.1093(3) 0.4995(2) 0.2493(2) 1.000 0.0198(7) . . C13 C Uani 0.1726(4) 0.4181(2) 0.2861(2) 1.000 0.0211(8) . . C14 C Uani 0.1971(4) 0.2973(3) 0.2040(2) 1.000 0.0221(8) . . C15 C Uani 0.1494(4) 0.5847(3) 0.4404(2) 1.000 0.0245(8) . . C16 C Uani 0.0336(4) 0.7177(3) 0.3491(2) 1.000 0.0254(8) . . C17 C Uani 0.0777(5) 0.8309(3) 0.4688(3) 1.000 0.0390(10) . . O21 O Uani 0.7395(3) 0.27463(18) 0.28688(15) 1.000 0.0289(6) . . N21 N Uani 0.6403(3) 0.4086(2) 0.21899(19) 1.000 0.0210(7) . . N22 N Uani 0.5434(3) 0.5547(2) 0.1650(2) 1.000 0.0242(7) . . N23 N Uani 0.5714(3) 0.3633(2) 0.01912(17) 1.000 0.0202(7) . . N24 N Uani 0.7122(3) 0.0931(2) 0.02453(19) 1.000 0.0232(7) . . N25 N Uani 0.6171(3) 0.1537(2) -0.10616(18) 1.000 0.0217(7) . . C21 C Uani 0.5846(3) 0.4401(2) 0.1323(2) 1.000 0.0201(7) . . C22 C Uani 0.6183(3) 0.2518(2) 0.0014(2) 1.000 0.0203(8) . . C23 C Uani 0.6764(4) 0.2134(2) 0.0828(2) 1.000 0.0212(8) . . C24 C Uani 0.6905(4) 0.2949(2) 0.2039(2) 1.000 0.0219(8) . . C25 C Uani 0.6757(4) 0.0601(3) -0.0880(2) 1.000 0.0229(8) . . C26 C Uani 0.5584(4) 0.1547(3) -0.2182(2) 1.000 0.0242(8) . . C27 C Uani 0.5601(5) 0.0302(3) -0.3218(3) 1.000 0.0348(10) . . O31 O Uani 0.1789(3) 0.05865(18) 0.90385(16) 1.000 0.0307(6) . . O32 O Uani 0.0439(3) 0.0892(2) 0.76048(17) 1.000 0.0370(7) . . C31 C Uani 0.1026(4) 0.0209(3) 0.7987(2) 1.000 0.0264(8) . . O41 O Uani 0.3256(3) 0.40276(18) 0.55456(15) 1.000 0.0291(6) . . O42 O Uani 0.4688(3) 0.27416(19) 0.59849(17) 1.000 0.0339(7) . . C41 C Uani 0.3985(4) 0.3058(3) 0.5285(2) 1.000 0.0283(9) . . H11 H Uiso 0.171(4) 0.214(3) 0.033(3) 1.000 0.0260 . . H12A H Uiso 0.075(4) 0.266(3) -0.106(3) 1.000 0.0320 . . H12B H Uiso 0.020(4) 0.400(3) -0.076(3) 1.000 0.0320 . . H14 H Uiso 0.247(4) 0.437(3) 0.461(3) 1.000 0.0290 . . H15 H Uiso 0.160(4) 0.644(3) 0.517(3) 1.000 0.0290 . . H16A H Uiso -0.097(5) 0.686(3) 0.317(3) 1.000 0.0310 . . H16B H Uiso 0.095(4) 0.739(3) 0.291(3) 1.000 0.0310 . . H17A H Uiso 0.014(5) 0.809(4) 0.526(3) 1.000 0.0580 . . H17B H Uiso 0.037(5) 0.900(4) 0.458(3) 1.000 0.0580 . . H17C H Uiso 0.219(6) 0.857(4) 0.498(3) 1.000 0.0580 . . H21 H Uiso 0.645(4) 0.458(3) 0.289(3) 1.000 0.0250 . . H22A H Uiso 0.545(4) 0.607(3) 0.243(3) 1.000 0.0240 . . H22B H Uiso 0.508(4) 0.580(3) 0.111(3) 1.000 0.0240 . . H24 H Uiso 0.763(4) 0.033(3) 0.063(3) 1.000 0.0280 . . H25 H Uiso 0.696(4) -0.019(3) -0.149(3) 1.000 0.0280 . . H26A H Uiso 0.637(4) 0.231(3) -0.222(3) 1.000 0.0290 . . H26B H Uiso 0.431(4) 0.172(3) -0.217(2) 1.000 0.0290 . . H27A H Uiso 0.690(5) 0.019(3) -0.321(3) 1.000 0.0520 . . H27B H Uiso 0.511(5) 0.042(4) -0.392(3) 1.000 0.0520 . . H27C H Uiso 0.481(5) -0.048(4) -0.320(3) 1.000 0.0520 . . H31 H Uiso 0.099(4) -0.065(3) 0.749(3) 1.000 0.0320 . . H41 H Uiso 0.401(4) 0.256(3) 0.447(3) 1.000 0.0340 . . 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 O11 0.0406(12) 0.0233(10) 0.0269(10) 0.0137(8) 0.0053(8) 0.0143(9) N11 0.0316(13) 0.0171(11) 0.0168(11) 0.0060(9) 0.0047(9) 0.0109(9) N12 0.0441(15) 0.0219(12) 0.0150(11) 0.0060(10) 0.0048(10) 0.0166(11) N13 0.0274(12) 0.0189(11) 0.0171(11) 0.0079(9) 0.0031(9) 0.0086(9) N14 0.0313(13) 0.0251(12) 0.0176(11) 0.0109(10) 0.0036(9) 0.0103(10) N15 0.0271(12) 0.0214(11) 0.0170(11) 0.0072(9) 0.0031(9) 0.0102(9) C11 0.0237(14) 0.0199(13) 0.0195(13) 0.0084(11) 0.0033(10) 0.0073(10) C12 0.0219(13) 0.0200(13) 0.0165(12) 0.0065(10) 0.0046(10) 0.0065(10) C13 0.0265(14) 0.0213(13) 0.0177(13) 0.0098(11) 0.0036(10) 0.0088(11) C14 0.0252(14) 0.0221(13) 0.0208(13) 0.0111(11) 0.0039(10) 0.0065(11) C15 0.0336(16) 0.0248(14) 0.0167(13) 0.0088(11) 0.0058(11) 0.0115(12) C16 0.0322(16) 0.0220(14) 0.0234(14) 0.0100(12) 0.0031(12) 0.0110(12) C17 0.058(2) 0.0262(16) 0.0249(16) 0.0038(13) -0.0026(14) 0.0158(15) O21 0.0420(12) 0.0289(10) 0.0189(10) 0.0122(8) 0.0011(8) 0.0143(9) N21 0.0296(12) 0.0192(11) 0.0141(11) 0.0064(9) 0.0027(9) 0.0093(9) N22 0.0389(14) 0.0220(12) 0.0158(11) 0.0084(10) 0.0052(10) 0.0168(10) N23 0.0268(12) 0.0199(11) 0.0157(11) 0.0078(9) 0.0033(8) 0.0104(9) N24 0.0289(12) 0.0201(11) 0.0221(12) 0.0091(9) 0.0040(9) 0.0108(9) N25 0.0296(12) 0.0192(11) 0.0174(11) 0.0081(9) 0.0042(9) 0.0088(9) C21 0.0210(13) 0.0209(13) 0.0183(12) 0.0089(11) 0.0017(10) 0.0057(10) C22 0.0212(13) 0.0193(13) 0.0188(13) 0.0075(11) 0.0019(10) 0.0052(10) C23 0.0270(14) 0.0178(13) 0.0200(13) 0.0085(11) 0.0031(10) 0.0087(10) C24 0.0260(14) 0.0217(13) 0.0205(13) 0.0108(11) 0.0039(10) 0.0084(11) C25 0.0270(14) 0.0190(13) 0.0230(14) 0.0077(11) 0.0044(11) 0.0102(11) C26 0.0327(16) 0.0257(14) 0.0161(13) 0.0094(11) 0.0051(11) 0.0110(12) C27 0.049(2) 0.0310(16) 0.0199(15) 0.0062(13) 0.0005(13) 0.0147(15) O31 0.0473(12) 0.0243(10) 0.0204(10) 0.0079(8) 0.0007(8) 0.0163(9) O32 0.0571(14) 0.0322(11) 0.0250(10) 0.0133(9) 0.0002(9) 0.0204(10) C31 0.0348(16) 0.0227(14) 0.0207(14) 0.0078(12) 0.0050(11) 0.0099(12) O41 0.0445(12) 0.0282(10) 0.0189(9) 0.0105(8) 0.0053(8) 0.0187(9) O42 0.0486(13) 0.0342(11) 0.0259(11) 0.0147(9) 0.0061(9) 0.0229(10) C41 0.0371(16) 0.0282(15) 0.0209(14) 0.0090(12) 0.0064(12) 0.0151(13) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; 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 O11 C14 1.232(4) . . yes O21 C24 1.229(3) . . yes O31 C31 1.273(3) . . yes O32 C31 1.227(4) . . yes O41 C41 1.287(4) . . yes O42 C41 1.225(4) . . yes N11 C11 1.378(4) . . yes N11 C14 1.395(3) . . yes N12 C11 1.328(3) . . yes N13 C11 1.334(3) . . yes N13 C12 1.354(3) . . yes N14 C13 1.380(3) . . yes N14 C15 1.325(4) . . yes N15 C15 1.348(4) . . yes N15 C12 1.380(3) . . yes N15 C16 1.482(4) . . yes N11 H11 0.89(3) . . no N12 H12B 0.96(4) . . no N12 H12A 0.90(4) . . no N14 H14 1.04(4) . . no N21 C21 1.371(3) . . yes N21 C24 1.394(4) . . yes N22 C21 1.336(4) . . yes N23 C21 1.336(3) . . yes N23 C22 1.350(3) . . yes N24 C23 1.385(4) . . yes N24 C25 1.321(3) . . yes N25 C26 1.477(3) . . yes N25 C25 1.354(4) . . yes N25 C22 1.378(3) . . yes N21 H21 0.84(3) . . no N22 H22B 0.90(4) . . no N22 H22A 0.93(3) . . no N24 H24 1.12(4) . . no C12 C13 1.369(4) . . no C13 C14 1.427(4) . . no C16 C17 1.507(4) . . no C15 H15 0.92(3) . . no C16 H16B 1.00(4) . . no C16 H16A 0.96(4) . . no C17 H17A 1.00(4) . . no C17 H17C 1.03(5) . . no C17 H17B 0.98(5) . . no C22 C23 1.372(3) . . no C23 C24 1.428(3) . . no C26 C27 1.512(5) . . no C25 H25 0.98(3) . . no C26 H26A 0.99(4) . . no C26 H26B 1.01(3) . . no C27 H27C 0.99(5) . . no C27 H27B 1.02(4) . . no C27 H27A 1.00(4) . . no C31 H31 0.93(4) . . no C41 H41 0.97(3) . . no 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 C11 N11 C14 126.1(2) . . . yes C11 N13 C12 112.2(2) . . . yes C13 N14 C15 107.1(2) . . . yes C12 N15 C15 107.5(2) . . . yes C12 N15 C16 125.0(2) . . . yes C15 N15 C16 127.5(2) . . . yes C14 N11 H11 118(2) . . . no C11 N11 H11 116(2) . . . no C11 N12 H12B 119(2) . . . no H12A N12 H12B 119(3) . . . no C11 N12 H12A 122(2) . . . no C15 N14 H14 125.3(19) . . . no C13 N14 H14 127.6(19) . . . no C21 N21 C24 126.2(2) . . . yes C21 N23 C22 111.8(2) . . . yes C23 N24 C25 107.3(2) . . . yes C22 N25 C25 107.4(2) . . . yes C25 N25 C26 128.2(2) . . . yes C22 N25 C26 124.4(2) . . . yes C24 N21 H21 113(3) . . . no C21 N21 H21 121(3) . . . no C21 N22 H22B 120(2) . . . no C21 N22 H22A 121(2) . . . no H22A N22 H22B 119(3) . . . no C23 N24 H24 127.8(18) . . . no C25 N24 H24 125.0(18) . . . no N12 C11 N13 120.0(2) . . . yes N11 C11 N12 116.7(2) . . . yes N11 C11 N13 123.3(2) . . . yes N15 C12 C13 106.5(2) . . . yes N13 C12 N15 125.6(2) . . . yes N13 C12 C13 127.9(2) . . . yes N14 C13 C12 108.4(2) . . . yes C12 C13 C14 120.6(2) . . . no N14 C13 C14 131.0(2) . . . yes N11 C14 C13 110.0(3) . . . yes O11 C14 C13 128.5(2) . . . yes O11 C14 N11 121.6(3) . . . yes N14 C15 N15 110.5(2) . . . yes N15 C16 C17 112.7(2) . . . yes N15 C15 H15 124(2) . . . no N14 C15 H15 125(2) . . . no N15 C16 H16B 106(2) . . . no N15 C16 H16A 106(2) . . . no C17 C16 H16A 113(2) . . . no C17 C16 H16B 113(2) . . . no H16A C16 H16B 106(3) . . . no H17A C17 H17B 111(3) . . . no H17A C17 H17C 108(3) . . . no C16 C17 H17C 108(2) . . . no C16 C17 H17A 113(2) . . . no C16 C17 H17B 105(2) . . . no H17B C17 H17C 112(4) . . . no N21 C21 N23 123.6(2) . . . yes N21 C21 N22 117.0(2) . . . yes N22 C21 N23 119.4(2) . . . yes N25 C22 C23 106.8(2) . . . yes N23 C22 N25 124.9(2) . . . yes N23 C22 C23 128.3(2) . . . yes N24 C23 C22 108.0(2) . . . yes N24 C23 C24 131.8(2) . . . yes C22 C23 C24 120.2(2) . . . no O21 C24 N21 121.9(2) . . . yes O21 C24 C23 128.1(3) . . . yes N21 C24 C23 109.9(2) . . . yes N24 C25 N25 110.5(2) . . . yes N25 C26 C27 112.5(3) . . . yes N24 C25 H25 124(2) . . . no N25 C25 H25 125(2) . . . no N25 C26 H26A 110(2) . . . no N25 C26 H26B 106.5(15) . . . no C27 C26 H26A 111(2) . . . no C27 C26 H26B 112.8(16) . . . no H26A C26 H26B 104(3) . . . no C26 C27 H27A 110(2) . . . no C26 C27 H27B 104(2) . . . no C26 C27 H27C 112(2) . . . no H27A C27 H27B 113(3) . . . no H27A C27 H27C 107(3) . . . no H27B C27 H27C 112(3) . . . no O31 C31 O32 125.3(3) . . . yes O31 C31 H31 114(2) . . . no O32 C31 H31 120(2) . . . no O41 C41 O42 125.3(2) . . . yes O41 C41 H41 117(2) . . . no O42 C41 H41 118(2) . . . no 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C14 N11 C11 N12 179.5(3) . . . . no C14 N11 C11 N13 -1.3(5) . . . . no C11 N11 C14 O11 179.2(3) . . . . no C11 N11 C14 C13 -0.4(4) . . . . no C12 N13 C11 N11 1.4(4) . . . . no C12 N13 C11 N12 -179.4(2) . . . . no C11 N13 C12 N15 -179.4(2) . . . . no C11 N13 C12 C13 0.0(4) . . . . no C15 N14 C13 C12 0.0(3) . . . . no C15 N14 C13 C14 -177.9(3) . . . . no C13 N14 C15 N15 0.4(3) . . . . no C15 N15 C12 N13 -179.9(3) . . . . no C15 N15 C12 C13 0.6(3) . . . . no C16 N15 C12 N13 -1.7(4) . . . . no C16 N15 C12 C13 178.8(3) . . . . no C12 N15 C15 N14 -0.6(3) . . . . no C16 N15 C15 N14 -178.8(3) . . . . no C12 N15 C16 C17 -165.1(3) . . . . no C15 N15 C16 C17 12.7(4) . . . . no C21 N21 C24 O21 179.8(3) . . . . no C24 N21 C21 N22 -179.6(3) . . . . no C24 N21 C21 N23 -0.1(4) . . . . no C21 N21 C24 C23 0.2(4) . . . . no C21 N23 C22 C23 -0.9(4) . . . . no C22 N23 C21 N21 0.4(3) . . . . no C22 N23 C21 N22 179.9(2) . . . . no C21 N23 C22 N25 179.7(2) . . . . no C25 N24 C23 C22 -0.4(3) . . . . no C25 N24 C23 C24 179.7(3) . . . . no C23 N24 C25 N25 -0.1(3) . . . . no C25 N25 C22 N23 178.8(3) . . . . no C25 N25 C22 C23 -0.7(3) . . . . no C26 N25 C22 N23 -2.0(4) . . . . no C26 N25 C22 C23 178.4(3) . . . . no C22 N25 C26 C27 -176.3(3) . . . . no C22 N25 C25 N24 0.5(3) . . . . no C26 N25 C25 N24 -178.6(3) . . . . no C25 N25 C26 C27 2.7(4) . . . . no N13 C12 C13 N14 -179.8(2) . . . . no N13 C12 C13 C14 -1.7(4) . . . . no N15 C12 C13 N14 -0.4(3) . . . . no N15 C12 C13 C14 177.8(3) . . . . no N14 C13 C14 N11 179.4(3) . . . . no C12 C13 C14 O11 -177.9(3) . . . . no C12 C13 C14 N11 1.7(4) . . . . no N14 C13 C14 O11 -0.2(6) . . . . no N23 C22 C23 N24 -178.9(2) . . . . no N23 C22 C23 C24 1.1(4) . . . . no N25 C22 C23 N24 0.7(3) . . . . no N25 C22 C23 C24 -179.4(3) . . . . no N24 C23 C24 O21 -0.3(5) . . . . no N24 C23 C24 N21 179.3(3) . . . . no C22 C23 C24 O21 179.9(3) . . . . no C22 C23 C24 N21 -0.6(4) . . . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O11 N14 3.099(3) . . no O11 C24 3.306(4) . . no O11 C25 3.128(4) . 2_655 no O11 C31 3.270(4) . 2_556 no O21 C15 3.139(3) . 2_666 no O21 N24 3.110(3) . . no O21 C13 3.326(4) . 1_655 no O31 N24 2.545(3) . 2_656 no O31 N11 2.784(3) . 1_556 no O31 N25 3.262(3) . 1_556 no O31 C25 3.412(4) . 2_656 no O31 C22 3.370(3) . 1_556 no O32 C16 3.235(4) . 2_566 no O32 N12 2.893(3) . 1_556 no O41 N14 2.565(3) . . no O41 N21 2.776(3) . 2_666 no O41 C16 3.342(4) . 2_566 no O42 N22 2.883(3) . 2_666 no O42 C15 3.177(4) . 2_666 no O42 N15 3.169(3) . 2_666 no O42 C26 3.290(4) . 1_556 no O11 H41 2.81(3) . . no O11 H25 2.20(4) . 2_655 no O21 H31 2.83(4) . 2_656 no O21 H15 2.29(3) . 2_666 no O31 H11 1.90(4) . 1_556 no O31 H12A 2.74(4) . 1_556 no O31 H24 1.43(4) . 2_656 no O32 H17B 2.89(4) . 2_566 no O32 H16B 2.72(4) . 2_566 no O32 H26B 2.80(3) . 1_556 no O32 H12A 2.01(4) . 1_556 no O41 H14 1.53(4) . . no O41 H22A 2.76(4) . 2_666 no O41 H17A 2.91(4) . 2_566 no O41 H21 1.95(4) . 2_666 no O41 H16A 2.81(4) . 2_566 no O42 H27B 2.85(5) . 1_556 no O42 H26A 2.81(4) . 1_556 no O42 H22A 1.96(3) . 2_666 no N11 C21 3.239(3) . . no N11 O31 2.784(3) . 1_554 no N12 O32 2.893(3) . 1_554 no N12 N13 2.992(3) . 2_565 no N13 N12 2.992(3) . 2_565 no N14 C41 3.329(4) . 2_666 no N14 N15 2.196(3) . . no N14 O41 2.565(3) . . no N14 O11 3.099(3) . . no N15 N14 2.196(3) . . no N15 O42 3.169(3) . 2_666 no N21 C12 3.381(3) . 1_655 no N21 O41 2.776(3) . 2_666 no N21 C14 3.254(4) . . no N22 C11 3.400(4) . . no N22 O42 2.883(3) . 2_666 no N22 C26 3.432(4) . 2_665 no N22 N23 3.026(3) . 2_665 no N23 N22 3.026(3) . 2_665 no N24 N24 3.298(3) . 2_655 no N24 C25 3.428(4) . 2_655 no N24 O31 2.545(3) . 2_656 no N24 C31 3.407(4) . 2_656 no N24 O21 3.110(3) . . no N24 N25 2.198(3) . . no N25 N24 2.198(3) . . no N25 O31 3.262(3) . 1_554 no N12 H16B 2.88(3) . 2_565 no N13 H16B 2.76(4) . . no N13 H12B 2.04(4) . 2_565 no N22 H16A 2.89(4) . 1_655 no N22 H26A 2.94(4) . 2_665 no N22 H26B 2.94(4) . 2_665 no N23 H26B 2.86(2) . . no N23 H22B 2.12(4) . 2_665 no C11 N22 3.400(4) . . no C11 C23 3.380(4) . 1_455 no C11 C21 3.539(4) . . no C11 C22 3.428(4) . 1_455 no C12 N21 3.381(3) . 1_455 no C12 C24 3.363(4) . 1_455 no C13 O21 3.326(4) . 1_455 no C13 C24 3.480(4) . 1_455 no C14 N21 3.254(4) . . no C14 C21 3.428(4) . . no C15 O42 3.177(4) . 2_666 no C15 C15 3.542(5) . 2_566 no C15 O21 3.139(3) . 2_666 no C15 C41 3.280(4) . 2_666 no C16 O41 3.342(4) . 2_566 no C16 O32 3.235(4) . 2_566 no C17 C41 3.595(5) . 2_566 no C21 C14 3.428(4) . . no C21 N11 3.239(3) . . no C21 C11 3.539(4) . . no C22 O31 3.370(3) . 1_554 no C22 C11 3.428(4) . 1_655 no C23 C11 3.380(4) . 1_655 no C24 C13 3.480(4) . 1_655 no C24 C12 3.363(4) . 1_655 no C24 O11 3.306(4) . . no C25 O11 3.128(4) . 2_655 no C25 O31 3.412(4) . 2_656 no C25 N24 3.428(4) . 2_655 no C26 N22 3.432(4) . 2_665 no C26 O42 3.290(4) . 1_554 no C26 C31 3.506(5) . 1_554 no C31 C26 3.506(5) . 1_556 no C31 N24 3.407(4) . 2_656 no C41 N14 3.329(4) . 2_666 no C41 C17 3.595(5) . 2_566 no C41 C15 3.280(4) . 2_666 no C11 H12B 2.90(4) . 2_565 no C12 H12B 3.09(4) . 2_565 no C15 H17C 2.87(5) . . no C15 H17A 2.82(4) . . no C17 H15 2.67(4) . . no C21 H22B 3.05(4) . 2_665 no C25 H27A 2.85(4) . . no C25 H27C 2.83(3) . . no C26 H16B 3.03(3) . 2_665 no C26 H22B 2.99(4) . 2_665 no C27 H17C 2.99(4) . 1_544 no C27 H25 2.69(4) . . no C31 H12A 2.67(4) . 1_556 no C31 H24 2.34(4) . 2_656 no C31 H26B 2.79(3) . 1_556 no C31 H11 2.84(4) . 1_556 no C41 H22A 2.64(3) . 2_666 no C41 H17A 2.99(4) . 2_566 no C41 H21 2.89(4) . 2_666 no C41 H14 2.46(4) . . no H11 C31 2.84(4) . 1_554 no H11 H12A 2.23(5) . . no H11 O31 1.90(4) . 1_554 no H12A O32 2.01(4) . 1_554 no H12A C31 2.67(4) . 1_554 no H12A H11 2.23(5) . . no H12A H16B 2.58(5) . 2_565 no H12A O31 2.74(4) . 1_554 no H12B C11 2.90(4) . 2_565 no H12B H12B 2.44(5) . 2_565 no H12B C12 3.09(4) . 2_565 no H12B H16B 2.51(5) . 2_565 no H12B N13 2.04(4) . 2_565 no H14 C41 2.46(4) . . no H14 H41 2.56(5) . . no H14 O41 1.53(4) . . no H15 O21 2.29(3) . 2_666 no H15 H17C 2.56(6) . . no H15 C17 2.67(4) . . no H15 H17A 2.37(6) . . no H16A N22 2.89(4) . 1_455 no H16A O41 2.81(4) . 2_566 no H16A H22A 2.59(5) . 1_455 no H16B H12A 2.58(5) . 2_565 no H16B O32 2.72(4) . 2_566 no H16B C26 3.03(3) . 2_665 no H16B N13 2.76(4) . . no H16B H26A 2.28(5) . 2_665 no H16B N12 2.88(3) . 2_565 no H16B H12B 2.51(5) . 2_565 no H17A H31 2.57(5) . 1_565 no H17A H15 2.37(6) . . no H17A C15 2.82(4) . . no H17A O41 2.91(4) . 2_566 no H17A C41 2.99(4) . 2_566 no H17B H17B 2.34(6) . 2_576 no H17B O32 2.89(4) . 2_566 no H17C C27 2.99(4) . 1_566 no H17C C15 2.87(5) . . no H17C H27B 2.54(6) . 1_566 no H17C H15 2.56(6) . . no H17C H27C 2.59(5) . 1_566 no H21 C41 2.89(4) . 2_666 no H21 O41 1.95(3) . 2_666 no H21 H22A 2.29(5) . . no H22A H21 2.29(5) . . no H22A C41 2.64(3) . 2_666 no H22A O41 2.76(4) . 2_666 no H22A H16A 2.59(5) . 1_655 no H22A O42 1.96(3) . 2_666 no H22B C26 2.99(4) . 2_665 no H22B H26B 2.56(5) . 2_665 no H22B C21 3.05(4) . 2_665 no H22B N23 2.12(4) . 2_665 no H22B H26A 2.59(5) . 2_665 no H24 H31 2.39(5) . 2_656 no H24 C31 2.34(4) . 2_656 no H24 O31 1.43(4) . 2_656 no H25 H27C 2.47(5) . . no H25 O11 2.20(4) . 2_655 no H25 C27 2.69(4) . . no H25 H27A 2.43(5) . . no H26A N22 2.94(4) . 2_665 no H26A H16B 2.28(5) . 2_665 no H26A O42 2.81(4) . 1_554 no H26A H22B 2.59(5) . 2_665 no H26B N22 2.94(4) . 2_665 no H26B H22B 2.56(5) . 2_665 no H26B O32 2.80(3) . 1_554 no H26B N23 2.86(2) . . no H26B C31 2.79(3) . 1_554 no H27A C25 2.85(4) . . no H27A O32 2.59(4) . 1_654 no H27A H25 2.43(5) . . no H27B H27B 2.51(5) . 2_654 no H27B O42 2.85(5) . 1_554 no H27B H17C 2.54(6) . 1_544 no H27C C25 2.83(3) . . no H27C H25 2.47(5) . . no H27C H17C 2.59(5) . 1_544 no H31 O21 2.83(4) . 2_656 no H31 H24 2.39(5) . 2_656 no H41 O11 2.81(3) . . no H41 H14 2.56(5) . . no 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 _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # N11 H11 O31 0.89(3) 1.90(4) 2.784(3) 174(3) 1_554 yes N12 H12A O32 0.90(4) 2.01(4) 2.893(3) 167(3) 1_554 yes N12 H12B N13 0.96(4) 2.04(4) 2.992(3) 176(3) 2_565 yes N14 H14 O41 1.04(4) 1.53(4) 2.565(3) 172(3) . yes N21 H21 O41 0.84(3) 1.95(3) 2.776(3) 170(4) 2_666 yes N22 H22A O42 0.93(3) 1.96(3) 2.883(3) 174(3) 2_666 yes N22 H22B N23 0.90(4) 2.12(4) 3.026(3) 179(4) 2_665 yes N24 H24 O31 1.12(4) 1.43(4) 2.545(3) 172(3) 2_656 yes C15 H15 O21 0.92(3) 2.29(3) 3.139(3) 153(3) 2_666 yes C25 H25 O11 0.98(3) 2.20(4) 3.128(4) 156(3) 2_655 yes C27 H27A O32 1.00(4) 2.59(4) 3.515(4) 154(3) 1_654 yes # Loop Mechanism for Extra Tables(s) #loop_ #_publ_manuscript_incl_extra_item #'_geom_extra_tableA_col_1' #'_geom_extra_tableA_col_2' #'_geom_extra_tableA_col_3' #'_geom_extra_table_head_A' #'_geom_table_footnote_A' #'_geom_extra_tableB_col_1' #'_geom_extra_tableB_col_2' #'_geom_extra_tableB_col_3' #'_geom_extra_table_head_B' #'_geom_table_footnote_B' # #loop_ #_geom_extra_tableA_col_1 #_geom_extra_tableA_col_2 #_geom_extra_tableA_col_3 # ? ? ? # #loop_ #_geom_extra_tableB_col_1 #_geom_extra_tableB_col_2 #_geom_extra_tableB_col_3 # ? ? ? # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; #===END