#------------------------------------------------------------------------------ #$Date: 2026-07-09 10:09:25 +0100 (Thu, 09 Jul 2026) $ #$Revision: 306693 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/74/1577465.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_1577465 loop_ _publ_author_name _publ_author_id_orcid 'Lutz, Martin' 0000-0003-1524-9629 _publ_section_title ; Twinned L-aspartic acid ; _journal_coeditor_code II4003 _journal_issue 10 _journal_name_full IUCrData _journal_page_first 0 _journal_page_last 0 _journal_paper_doi 10.1107/S241431462500879X _journal_volume 10 _journal_year 2025 _chemical_absolute_configuration rm _chemical_formula_moiety 'C4 H7 N O4' _chemical_formula_sum 'C4 H7 N O4' _chemical_formula_weight 133.105 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _cell_angle_alpha 90 _cell_angle_beta 100.442(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 5.1237(2) _cell_length_b 6.9197(3) _cell_length_c 7.6006(4) _cell_measurement_reflns_used 4378 _cell_measurement_temperature 150.15 _cell_measurement_theta_max 30.00 _cell_measurement_theta_min 4.04 _cell_volume 265.01(2) _computing_cell_refinement Peakref _computing_data_collection Apex3 _computing_data_reduction 'Eval15, Twinabs' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine 1.5 (Bourhis et al., 2015)' _computing_structure_solution SHELXT _diffrn_ambient_temperature 150.15 _diffrn_measured_fraction_theta_full 1.0000 _diffrn_measured_fraction_theta_max 1.0000 _diffrn_measurement_device_type 'Bruker Kappa ApexII' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0272 _diffrn_reflns_av_unetI/netI 0.0203 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 11270 _diffrn_reflns_theta_full 25.2417 _diffrn_reflns_theta_max 30.01 _diffrn_reflns_theta_min 2.73 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 0.151 _exptl_absorpt_correction_T_max 0.7460 _exptl_absorpt_correction_T_min 0.6541 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details TWINABS-2012/1 _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.668 _exptl_crystal_description plate _exptl_crystal_F_000 140.133 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.3047 _refine_diff_density_min -0.1757 _refine_ls_abs_structure_details 'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.' _refine_ls_abs_structure_Flack 0.1(2) _refine_ls_goodness_of_fit_ref 1.0547 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_constraints 5 _refine_ls_number_parameters 99 _refine_ls_number_reflns 1557 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.0547 _refine_ls_R_factor_all 0.0264 _refine_ls_R_factor_gt 0.0258 _refine_ls_shift/su_max 0.0007 _refine_ls_shift/su_mean 0.0001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+0.0143P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0681 _refine_ls_wR_factor_ref 0.0685 _reflns_number_gt 1522 _reflns_number_total 1557 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL m0255a CELL 0.71073 5.12369 6.91974 7.60058 90 100.442 90 ZERR 2 0.0002 0.00027 0.00035 0 0.002 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H N O UNIT 8 14 2 8 EQIV $1 +X,+Y,1+Z EQIV $2 -1+X,+Y,+Z EQIV $3 -X,0.5+Y,1-Z EQIV $4 1-X,0.5+Y,-Z L.S. 15 PLAN 5 TEMP -123 CONF HTAB O3 O2_$1 HTAB N1 O1_$2 HTAB N1 O4_$3 HTAB N1 O1_$4 BOND $H MORE -1 fmap 2 acta MERG 0 BASF 0.463149 WGHT 0.046 0.0143 FVAR 2.654905 REM REM REM O1 4 0.68132 0.51119 0.01802 11.00000 0.01278 0.02024 0.01607 = -0.00424 0.00450 0.00041 O2 4 0.25187 0.52336 -0.10959 11.00000 0.01513 0.02516 0.00945 = -0.00303 0.00299 -0.00138 O3 4 0.38789 0.48596 0.58289 11.00000 0.01785 0.01993 0.01088 = -0.00258 0.00412 -0.00240 H3 2 0.33335 0.48895 0.69095 11.00000 0.05093 O4 4 0.00228 0.33238 0.49259 11.00000 0.03061 0.04071 0.01509 = -0.00313 0.00846 -0.01802 N1 3 0.14057 0.71721 0.18338 11.00000 0.01437 0.01210 0.01076 = 0.00040 0.00410 0.00218 H1a 2 -0.01940 0.66179 0.11839 11.00000 0.01795 H1b 2 0.10224 0.75415 0.29517 11.00000 0.02344 H1c 2 0.18252 0.82624 0.12625 11.00000 0.03322 C1 1 0.43996 0.53553 0.02088 11.00000 0.01438 0.00951 0.00998 = -0.00063 0.00535 -0.00162 C2 1 0.36498 0.57621 0.20458 11.00000 0.01196 0.01091 0.00804 = -0.00088 0.00273 0.00116 AFIX 13 H2 2 0.52170 0.63118 0.28706 11.00000 -1.20000 AFIX 0 C3 1 0.28518 0.38469 0.27988 11.00000 0.02393 0.01081 0.00933 = 0.00061 0.00566 -0.00087 AFIX 23 H3a 2 0.13345 0.33005 0.19522 11.00000 -1.20000 H3b 2 0.43511 0.29300 0.28733 11.00000 -1.20000 AFIX 0 C4 1 0.20852 0.40003 0.46296 11.00000 0.02034 0.01174 0.00903 = 0.00129 0.00325 -0.00032 HKLF 5 END Q1 1 0.388889 0.541667 0.12 11 0.05 0.3 Q2 1 0.277778 0.375 0.36 11 0.05 0.22 Q3 1 0.333333 0.5 0.8 11 0.05 0.17 Q4 1 0.333333 0.5 0.24 11 0.05 0.15 Q5 1 0.666667 0.458333 -0.08 11 0.05 0.14 REM The information below was added by Olex2. REM REM R1 = 0.0258 for 1522 Fo > 4sig(Fo) and 0.0264 for all 1557 data REM 99 parameters refined using 1 restraints REM Highest difference peak 0.3047, deepest hole -0.1757 REM Mean Shift 0.0001, Max Shift 0.0007. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0264 REM R1_gt = 0.0258 REM wR_ref = 0.0685 REM GOOF = 1.0547 REM Shift_max = 0.0007 REM Shift_mean = 0.0001 REM Reflections_all = 1557 REM Reflections_gt = 1522 REM Parameters = 99 REM Hole = -0.1757 REM Peak = 0.3047 REM Flack = 0.1(2) ; _cod_data_source_file ii4003sup1.cif _cod_data_source_block Ia _cod_original_cell_volume 265.013(19) _cod_original_sg_symbol_Hall ' P 2yb' _cod_database_code 1577465 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z 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_occupancy O O1 0.68132(15) 0.51119(13) 0.01802(11) 0.01613(18) Uani 1.000000 O O2 0.25187(16) 0.52336(13) -0.10959(10) 0.01648(18) Uani 1.000000 O O3 0.38789(16) 0.48596(13) 0.58289(11) 0.01603(17) Uani 1.000000 H H3 0.333(5) 0.489(5) 0.691(3) 0.051(6) Uiso 1.000000 O O4 0.0023(2) 0.33238(17) 0.49259(13) 0.0283(2) Uani 1.000000 N N1 0.14057(19) 0.71721(14) 0.18338(12) 0.01218(18) Uani 1.000000 H H1a -0.019(3) 0.662(3) 0.118(2) 0.018(4) Uiso 1.000000 H H1b 0.102(4) 0.754(3) 0.295(3) 0.023(4) Uiso 1.000000 H H1c 0.183(4) 0.826(4) 0.126(3) 0.033(5) Uiso 1.000000 C C1 0.4400(2) 0.53553(15) 0.02088(13) 0.01090(19) Uani 1.000000 C C2 0.3650(2) 0.57621(15) 0.20458(14) 0.01019(19) Uani 1.000000 H H2 0.5217(2) 0.63118(15) 0.28706(14) 0.0122(2) Uiso 1.000000 C C3 0.2852(3) 0.38469(16) 0.27988(14) 0.0144(2) Uani 1.000000 H H3a 0.1335(3) 0.33005(16) 0.19522(14) 0.0172(2) Uiso 1.000000 H H3b 0.4351(3) 0.29300(16) 0.28733(14) 0.0172(2) Uiso 1.000000 C C4 0.2085(2) 0.40003(15) 0.46296(14) 0.0136(2) Uani 1.000000 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 O1 0.0128(3) 0.0202(4) 0.0161(3) 0.0004(3) 0.0045(3) -0.0042(3) O2 0.0151(4) 0.0252(4) 0.0095(3) -0.0014(4) 0.0030(3) -0.0030(3) O3 0.0178(4) 0.0199(4) 0.0109(3) -0.0024(3) 0.0041(3) -0.0026(3) O4 0.0306(5) 0.0407(6) 0.0151(4) -0.0180(5) 0.0085(4) -0.0031(4) N1 0.0144(4) 0.0121(4) 0.0108(4) 0.0022(4) 0.0041(3) 0.0004(3) C1 0.0144(4) 0.0095(4) 0.0100(4) -0.0016(4) 0.0054(3) -0.0006(4) C2 0.0120(4) 0.0109(5) 0.0080(4) 0.0012(3) 0.0027(4) -0.0009(3) C3 0.0239(5) 0.0108(4) 0.0093(4) -0.0009(4) 0.0057(4) 0.0006(4) C4 0.0203(5) 0.0117(4) 0.0090(4) -0.0003(4) 0.0033(4) 0.0013(4) loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.21560 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' 0.00313 0.00162 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' H 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.00304 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' N 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.52900 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' 0.00612 0.00332 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' O 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.25080 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' 0.01085 0.00610 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l 1 0 0 2 0 0 3 0 0 4 0 0 5 0 0 6 0 0 7 0 0 -1 -1 0 1 1 0 -2 1 1 -2 -1 0 2 -1 -1 2 1 0 -3 -1 0 3 1 0 -4 -1 0 4 1 0 -5 -1 0 5 1 0 -6 -1 0 6 1 0 -7 -1 0 7 1 0 0 2 0 0 -2 0 0 -2 0 0 2 0 -1 -2 0 1 2 0 -2 2 1 -2 -2 0 2 2 0 -3 -2 0 3 2 0 -4 -2 0 4 2 0 -5 -2 0 5 2 0 -6 -2 0 6 2 0 -1 -3 0 1 3 0 -2 3 1 -2 -3 0 2 3 0 -3 -3 0 3 3 0 -4 -3 0 4 3 0 -5 -3 0 5 3 0 -6 -3 0 6 3 0 0 4 0 0 -4 0 0 -4 0 0 4 0 -1 -4 0 1 4 0 -2 4 1 -2 -4 0 2 4 0 -3 -4 0 3 4 0 -4 -4 0 4 4 0 -5 -4 0 5 4 0 -6 -4 0 6 4 0 -1 -5 0 1 5 0 -2 5 1 -2 -5 0 2 5 0 -3 -5 0 3 5 0 -4 -5 0 4 5 0 -5 -5 0 5 5 0 -6 -5 0 6 5 0 0 6 0 0 -6 0 0 -6 0 0 6 0 -1 -6 0 1 6 0 -2 6 1 -2 -6 0 2 -6 -1 2 6 0 -3 -6 0 3 6 0 -4 -6 0 4 6 0 -5 -6 0 5 6 0 -1 -7 0 1 7 0 -2 7 1 -2 -7 0 2 -7 -1 2 7 0 -3 -7 0 3 7 0 -4 -7 0 4 7 0 0 8 0 0 -8 0 0 -8 0 0 8 0 -1 -8 0 1 8 0 -2 8 1 -2 -8 0 2 -8 -1 2 8 0 -3 -8 0 3 8 0 -4 -8 0 4 8 0 -1 -9 0 1 9 0 -2 9 1 -2 -9 0 2 -9 -1 2 9 0 -7 0 1 -6 0 1 -5 0 1 -4 0 1 -3 0 1 -2 0 1 -1 0 1 0 0 1 0 0 1 1 0 1 -2 0 2 2 0 1 3 0 1 4 0 1 5 0 1 6 0 1 7 -1 -1 -7 1 1 6 -1 -1 -6 1 1 5 -1 -1 -5 1 1 4 -1 -1 -4 1 1 3 -1 -1 -3 1 1 2 1 0 2 -1 -1 -2 1 1 1 -1 -1 -1 1 1 0 1 1 0 -1 -1 0 -1 -1 0 1 1 -1 -1 -1 1 1 1 -2 1 2 -2 -1 -1 2 -1 -2 2 1 1 -3 -1 -1 3 1 1 -4 -1 -1 4 1 1 -5 -1 -1 5 1 1 -6 -1 -1 6 1 1 7 -2 -1 -7 2 1 6 -2 -1 -6 2 1 5 -2 -1 -5 2 1 4 -2 -1 -4 2 1 3 -2 -1 -3 2 1 2 -2 -1 -2 2 1 1 -2 -1 -1 2 1 0 2 1 0 -2 -1 0 -2 -1 0 2 1 -1 -2 -1 1 2 1 -2 2 2 -2 -2 -1 2 -2 -2 2 2 1 -3 -2 -1 3 2 1 -4 -2 -1 4 2 1 -5 -2 -1 5 2 1 -6 -2 -1 6 2 1 6 -3 -1 -6 3 1 5 -3 -1 -5 3 1 4 -3 -1 -4 3 1 3 -3 -1 -3 3 1 2 3 0 2 -3 -1 -2 3 1 1 -3 -1 -1 3 1 0 3 1 0 -3 -1 0 -3 -1 0 3 1 -1 -3 -1 1 3 1 -2 3 2 -2 -3 -1 2 -3 -2 2 3 1 -3 -3 -1 3 3 1 -4 -3 -1 4 3 1 -5 -3 -1 5 3 1 -6 -3 -1 6 3 1 6 -4 -1 -6 4 1 5 -4 -1 -5 4 1 4 -4 -1 -4 4 1 3 -4 -1 -3 4 1 2 4 0 2 -4 -1 -2 -4 0 -2 4 1 1 -4 -1 -1 4 1 0 4 1 0 -4 -1 0 -4 -1 0 4 1 -1 -4 -1 1 4 1 -2 4 2 -2 -4 -1 2 4 1 -3 -4 -1 3 4 1 -4 -4 -1 4 4 1 -5 -4 -1 5 4 1 -6 -4 -1 6 4 1 6 -5 -1 -6 5 1 5 -5 -1 -5 5 1 4 -5 -1 -4 5 1 3 -5 -1 -3 5 1 2 5 0 2 -5 -1 -2 -5 0 -2 5 1 1 -5 -1 -1 5 1 0 5 1 0 -5 -1 0 -5 -1 0 5 1 -1 -5 -1 1 5 1 -2 5 2 -2 -5 -1 2 -5 -2 2 5 1 -3 -5 -1 3 5 1 -4 -5 -1 4 5 1 -5 -5 -1 5 5 1 5 -6 -1 -5 6 1 4 -6 -1 -4 6 1 3 -6 -1 -3 6 1 2 6 0 2 -6 -1 -2 -6 0 -2 6 1 1 -6 -1 -1 6 1 0 6 1 0 -6 -1 0 -6 -1 0 6 1 -1 -6 -1 1 6 1 -2 6 2 -2 -6 -1 2 -6 -2 2 6 1 -3 -6 -1 3 6 1 -4 -6 -1 4 6 1 -5 -6 -1 5 6 1 5 -7 -1 -5 7 1 4 -7 -1 -4 7 1 3 -7 -1 -3 7 1 2 7 0 2 -7 -1 -2 -7 0 -2 7 1 1 -7 -1 -1 7 1 0 7 1 0 -7 -1 0 -7 -1 0 7 1 -1 -7 -1 1 7 1 -2 7 2 -2 -7 -1 2 -7 -2 2 7 1 -3 -7 -1 3 7 1 -4 -7 -1 4 7 1 4 -8 -1 -4 8 1 3 -8 -1 -3 8 1 2 8 0 2 -8 -1 -2 -8 0 -2 8 1 1 -8 -1 -1 8 1 0 8 1 0 -8 -1 0 -8 -1 0 8 1 -1 -8 -1 1 8 1 -2 8 2 -2 -8 -1 2 -8 -2 2 8 1 -3 -8 -1 3 8 1 2 9 0 2 -9 -1 -2 -9 0 -2 9 1 1 -9 -1 -1 9 1 0 9 1 0 -9 -1 0 -9 -1 0 9 1 -1 -9 -1 1 9 1 -2 9 2 -2 -9 -1 2 -9 -2 2 9 1 -7 0 2 -6 0 2 -5 0 2 -4 0 2 -3 0 2 2 0 1 -2 0 2 -1 0 2 0 0 2 0 0 2 1 0 2 -2 0 3 2 0 2 3 0 2 4 0 2 5 0 2 6 0 2 7 -1 -2 -7 1 2 6 -1 -2 -6 1 2 5 -1 -2 -5 1 2 4 -1 -2 -4 1 2 3 -1 -2 -3 1 2 2 -1 -2 -2 -1 -1 -2 1 2 1 -1 -2 -1 1 2 0 1 2 0 -1 -2 0 -1 -2 0 1 2 -1 -1 -2 1 1 2 -2 1 3 -2 -1 -2 2 -1 -3 2 1 2 -3 -1 -2 3 1 2 -4 -1 -2 4 1 2 -5 -1 -2 5 1 2 -6 -1 -2 6 1 2 7 -2 -2 -7 2 2 6 -2 -2 -6 2 2 5 -2 -2 -5 2 2 4 -2 -2 -4 2 2 3 -2 -2 -3 2 2 2 2 1 2 -2 -2 -2 -2 -1 -2 2 2 1 -2 -2 -1 2 2 0 2 2 0 -2 -2 0 -2 -2 0 2 2 -1 -2 -2 1 2 2 -2 2 3 -2 -2 -2 2 -2 -3 2 2 2 -3 -2 -2 3 2 2 -4 -2 -2 4 2 2 -5 -2 -2 5 2 2 -6 -2 -2 6 2 2 6 -3 -2 -6 3 2 5 -3 -2 -5 3 2 4 -3 -2 -4 3 2 3 -3 -2 -3 3 2 2 3 1 2 -3 -2 -2 -3 -1 -2 3 2 1 -3 -2 -1 3 2 0 3 2 0 -3 -2 0 -3 -2 0 3 2 -1 -3 -2 1 3 2 -2 3 3 -2 -3 -2 2 3 2 -3 -3 -2 3 3 2 -4 -3 -2 4 3 2 -5 -3 -2 5 3 2 -6 -3 -2 6 3 2 6 -4 -2 -6 4 2 5 -4 -2 -5 4 2 4 -4 -2 -4 4 2 3 -4 -2 -3 4 2 2 4 1 2 -4 -2 -2 -4 -1 -2 4 2 1 -4 -2 -1 4 2 0 4 2 0 -4 -2 0 -4 -2 0 4 2 -1 -4 -2 1 4 2 -2 4 3 -2 -4 -2 2 4 2 -3 -4 -2 3 4 2 -4 -4 -2 4 4 2 -5 -4 -2 5 4 2 -6 -4 -2 6 4 2 6 -5 -2 -6 5 2 5 -5 -2 -5 5 2 4 -5 -2 -4 5 2 3 -5 -2 -3 5 2 2 5 1 2 -5 -2 -2 -5 -1 -2 5 2 1 -5 -2 -1 5 2 0 5 2 0 -5 -2 0 -5 -2 0 5 2 -1 -5 -2 1 5 2 -2 5 3 -2 -5 -2 2 5 2 -3 -5 -2 3 5 2 -4 -5 -2 4 5 2 -5 -5 -2 5 5 2 5 -6 -2 -5 6 2 4 -6 -2 -4 6 2 3 -6 -2 -3 6 2 2 6 1 2 -6 -2 -2 -6 -1 -2 6 2 1 -6 -2 -1 6 2 0 6 2 0 -6 -2 0 -6 -2 0 6 2 -1 -6 -2 1 6 2 -2 6 3 -2 -6 -2 2 -6 -3 2 6 2 -3 -6 -2 3 6 2 -4 -6 -2 4 6 2 -5 -6 -2 5 6 2 4 -7 -2 -4 7 2 3 -7 -2 -3 7 2 2 7 1 2 -7 -2 -2 -7 -1 -2 7 2 1 -7 -2 -1 7 2 0 7 2 0 -7 -2 0 -7 -2 0 7 2 -1 -7 -2 1 7 2 -2 7 3 -2 -7 -2 2 -7 -3 2 7 2 -3 -7 -2 3 7 2 -4 -7 -2 4 7 2 4 -8 -2 -4 8 2 3 -8 -2 -3 8 2 2 8 1 2 -8 -2 -2 -8 -1 -2 8 2 1 -8 -2 -1 8 2 0 8 2 0 -8 -2 0 -8 -2 0 8 2 -1 -8 -2 1 8 2 -2 8 3 -2 -8 -2 2 -8 -3 2 8 2 -3 -8 -2 3 8 2 2 9 1 2 -9 -2 -2 -9 -1 -2 9 2 1 -9 -2 -1 9 2 0 9 2 0 -9 -2 0 -9 -2 0 9 2 -1 -9 -2 1 9 2 -2 9 3 -2 -9 -2 2 -9 -3 2 9 2 -7 0 3 -6 0 3 -5 0 3 -4 0 3 -3 0 3 2 0 2 -2 0 3 -1 0 3 0 0 3 0 0 3 1 0 3 -2 0 4 2 0 3 3 0 3 4 0 3 5 0 3 6 0 3 7 -1 -3 -7 1 3 6 -1 -3 -6 1 3 5 -1 -3 -5 1 3 4 -1 -3 -4 1 3 3 -1 -3 -3 1 3 2 1 2 2 -1 -3 -2 -1 -2 -2 1 3 1 -1 -3 -1 1 3 0 1 3 0 -1 -3 0 -1 -3 0 1 3 -1 -1 -3 1 1 3 -2 1 4 -2 -1 -3 2 -1 -4 2 1 3 -3 -1 -3 3 1 3 -4 -1 -3 4 1 3 -5 -1 -3 5 1 3 -6 -1 -3 6 1 3 7 -2 -3 -7 2 3 6 -2 -3 -6 2 3 5 -2 -3 -5 2 3 4 -2 -3 -4 2 3 3 -2 -3 -3 2 3 2 2 2 2 -2 -3 -2 -2 -2 -2 2 3 1 -2 -3 -1 2 3 0 2 3 0 -2 -3 0 -2 -3 0 2 3 -1 -2 -3 1 2 3 -2 2 4 -2 -2 -3 2 -2 -4 2 2 3 -3 -2 -3 3 2 3 -4 -2 -3 4 2 3 -5 -2 -3 5 2 3 -6 -2 -3 6 2 3 6 -3 -3 -6 3 3 5 -3 -3 -5 3 3 4 -3 -3 -4 3 3 3 -3 -3 -3 3 3 2 3 2 2 -3 -3 -2 -3 -2 -2 3 3 1 -3 -3 -1 3 3 0 3 3 0 -3 -3 0 -3 -3 0 3 3 -1 -3 -3 1 3 3 -2 3 4 -2 -3 -3 2 -3 -4 2 3 3 -3 -3 -3 3 3 3 -4 -3 -3 4 3 3 -5 -3 -3 5 3 3 -6 -3 -3 6 3 3 6 -4 -3 -6 4 3 5 -4 -3 -5 4 3 4 -4 -3 -4 4 3 3 -4 -3 -3 4 3 2 4 2 2 -4 -3 -2 -4 -2 -2 4 3 1 -4 -3 -1 4 3 0 4 3 0 -4 -3 0 -4 -3 0 4 3 -1 -4 -3 1 4 3 -2 4 4 -2 -4 -3 2 -4 -4 2 4 3 -3 -4 -3 3 4 3 -4 -4 -3 4 4 3 -5 -4 -3 5 4 3 6 -5 -3 -6 5 3 5 -5 -3 -5 5 3 4 -5 -3 -4 5 3 3 -5 -3 -3 5 3 2 5 2 2 -5 -3 -2 -5 -2 -2 5 3 1 -5 -3 -1 5 3 0 5 3 0 -5 -3 0 -5 -3 0 5 3 -1 -5 -3 1 5 3 -2 5 4 -2 -5 -3 2 5 3 -3 -5 -3 3 5 3 -4 -5 -3 4 5 3 -5 -5 -3 5 5 3 5 -6 -3 -5 6 3 4 -6 -3 -4 6 3 3 -6 -3 -3 6 3 2 6 2 2 -6 -3 -2 -6 -2 -2 6 3 1 -6 -3 -1 6 3 0 6 3 0 -6 -3 0 -6 -3 0 6 3 -1 -6 -3 1 6 3 -2 6 4 -2 -6 -3 2 -6 -4 2 6 3 -3 -6 -3 3 6 3 -4 -6 -3 4 6 3 4 -7 -3 -4 7 3 3 -7 -3 -3 7 3 2 7 2 2 -7 -3 -2 -7 -2 -2 7 3 1 -7 -3 -1 7 3 0 7 3 0 -7 -3 0 -7 -3 0 7 3 -1 -7 -3 1 7 3 -2 7 4 -2 -7 -3 2 -7 -4 2 7 3 -3 -7 -3 3 7 3 -4 -7 -3 4 7 3 3 -8 -3 -3 8 3 2 8 2 2 -8 -3 -2 -8 -2 -2 8 3 1 -8 -3 -1 8 3 0 8 3 0 -8 -3 0 -8 -3 0 8 3 -1 -8 -3 1 8 3 -2 8 4 -2 -8 -3 2 -8 -4 2 8 3 -3 -8 -3 3 8 3 2 9 2 2 -9 -3 -2 -9 -2 -2 9 3 1 -9 -3 -1 9 3 0 9 3 0 -9 -3 0 -9 -3 0 9 3 -1 -9 -3 1 9 3 -7 0 4 -6 0 4 -5 0 4 4 0 2 -4 0 4 -3 0 4 2 0 3 -2 0 4 -1 0 4 0 0 4 0 0 4 1 0 4 -2 0 5 2 0 4 3 0 4 4 0 4 5 0 4 6 0 4 7 -1 -4 -7 1 4 6 -1 -4 -6 1 4 5 -1 -4 -5 1 4 4 1 2 4 -1 -4 -4 1 4 3 -1 -4 -3 1 4 2 1 3 2 -1 -4 -2 -1 -3 -2 1 4 1 -1 -4 -1 1 4 0 1 4 0 -1 -4 0 -1 -4 0 1 4 -1 -1 -4 1 1 4 -2 1 5 -2 -1 -4 2 -1 -5 2 1 4 -3 -1 -4 3 1 4 -4 -1 -4 4 1 4 -5 -1 -4 5 1 4 -6 -1 -4 6 1 4 6 -2 -4 -6 2 4 5 -2 -4 -5 2 4 4 2 2 4 -2 -4 -4 2 4 3 -2 -4 -3 2 4 2 2 3 2 -2 -4 -2 -2 -3 -2 2 4 1 -2 -4 -1 2 4 0 2 4 0 -2 -4 0 -2 -4 0 2 4 -1 -2 -4 1 2 4 -2 2 5 -2 -2 -4 2 -2 -5 2 2 4 -3 -2 -4 3 2 4 -4 -2 -4 4 -2 -6 4 2 4 -5 -2 -4 5 2 4 6 -3 -4 -6 3 4 5 -3 -4 -5 3 4 4 3 2 4 -3 -4 -4 3 4 3 -3 -4 -3 3 4 2 3 3 2 -3 -4 -2 -3 -3 -2 3 4 1 -3 -4 -1 3 4 0 3 4 0 -3 -4 0 -3 -4 0 3 4 -1 -3 -4 1 3 4 -2 3 5 -2 -3 -4 2 -3 -5 2 3 4 -3 -3 -4 3 3 4 -4 -3 -4 4 3 4 -5 -3 -4 5 3 4 6 -4 -4 -6 4 4 5 -4 -4 -5 4 4 4 -4 -4 -4 4 4 3 -4 -4 -3 4 4 2 4 3 2 -4 -4 -2 -4 -3 -2 4 4 1 -4 -4 -1 4 4 0 4 4 0 -4 -4 0 -4 -4 0 4 4 -1 -4 -4 1 4 4 -2 4 5 -2 -4 -4 2 -4 -5 2 4 4 -3 -4 -4 3 4 4 -4 -4 -4 4 4 4 -5 -4 -4 5 4 4 5 -5 -4 -5 5 4 4 -5 -4 -4 5 4 3 -5 -4 -3 5 4 2 5 3 2 -5 -4 -2 -5 -3 -2 5 4 1 -5 -4 -1 5 4 0 5 4 0 -5 -4 0 -5 -4 0 5 4 -1 -5 -4 1 5 4 -2 5 5 -2 -5 -4 2 -5 -5 2 5 4 -3 -5 -4 3 5 4 -4 -5 -4 4 5 4 5 -6 -4 -5 6 4 4 -6 -4 -4 6 4 3 -6 -4 -3 6 4 2 6 3 2 -6 -4 -2 -6 -3 -2 6 4 1 -6 -4 -1 6 4 0 6 4 0 -6 -4 0 -6 -4 0 6 4 -1 -6 -4 1 6 4 -2 6 5 -2 -6 -4 2 -6 -5 2 6 4 -3 -6 -4 3 6 4 -4 -6 -4 4 6 4 4 -7 -4 -4 7 4 3 -7 -4 -3 7 4 2 7 3 2 -7 -4 -2 -7 -3 -2 7 4 1 -7 -4 -1 7 4 0 7 4 0 -7 -4 0 -7 -4 0 7 4 -1 -7 -4 1 7 4 -2 7 5 -2 -7 -4 2 -7 -5 2 7 4 -3 -7 -4 3 7 4 3 -8 -4 -3 8 4 2 8 3 2 -8 -4 -2 -8 -3 -2 8 4 1 -8 -4 -1 8 4 0 8 4 0 -8 -4 0 -8 -4 0 8 4 -1 -8 -4 1 8 4 -2 8 5 -2 -8 -4 2 -8 -5 2 8 4 1 -9 -4 -1 9 4 0 9 4 0 -9 -4 0 -9 -4 0 9 4 -6 0 5 -5 0 5 4 0 3 -4 0 5 -3 0 5 2 0 4 -2 0 5 -1 0 5 0 0 5 0 0 5 1 0 5 -2 0 6 2 0 5 3 0 5 4 0 5 5 0 5 6 -1 -5 -6 1 5 5 -1 -5 -5 1 5 4 1 3 4 -1 -5 -4 -1 -3 -4 1 5 3 -1 -5 -3 1 5 2 1 4 2 -1 -5 -2 -1 -4 -2 1 5 1 -1 -5 -1 1 5 0 1 5 0 -1 -5 0 -1 -5 0 1 5 -1 -1 -5 1 1 5 -2 1 6 -2 -1 -5 2 -1 -6 2 1 5 -3 -1 -5 3 1 5 -4 -1 -5 4 -1 -7 4 1 5 -5 -1 -5 5 1 5 6 -2 -5 -6 2 5 5 -2 -5 -5 2 5 4 2 3 4 -2 -5 -4 2 5 3 -2 -5 -3 2 5 2 2 4 2 -2 -5 -2 -2 -4 -2 2 5 1 -2 -5 -1 2 5 0 2 5 0 -2 -5 0 -2 -5 0 2 5 -1 -2 -5 1 2 5 -2 2 6 -2 -2 -5 2 -2 -6 2 2 5 -3 -2 -5 3 2 5 -4 2 7 -4 -2 -5 4 -2 -7 4 2 5 -5 -2 -5 5 2 5 6 -3 -5 -6 3 5 5 -3 -5 -5 3 5 4 3 3 4 -3 -5 -4 3 5 3 -3 -5 -3 3 5 2 3 4 2 -3 -5 -2 -3 -4 -2 3 5 1 -3 -5 -1 3 5 0 3 5 0 -3 -5 0 -3 -5 0 3 5 -1 -3 -5 1 3 5 -2 3 6 -2 -3 -5 2 -3 -6 2 3 5 -3 -3 -5 3 3 5 -4 3 7 -4 -3 -5 4 3 5 -5 -3 -5 5 3 5 6 -4 -5 -6 4 5 5 -4 -5 -5 4 5 4 -4 -5 -4 4 5 3 -4 -5 -3 4 5 2 4 4 2 -4 -5 -2 -4 -4 -2 4 5 1 -4 -5 -1 4 5 0 4 5 0 -4 -5 0 -4 -5 0 4 5 -1 -4 -5 1 4 5 -2 4 6 -2 -4 -5 2 -4 -6 2 4 5 -3 -4 -5 3 4 5 -4 -4 -5 4 4 5 5 -5 -5 -5 5 5 4 -5 -5 -4 5 5 3 -5 -5 -3 5 5 2 5 4 2 -5 -5 -2 -5 -4 -2 5 5 1 -5 -5 -1 5 5 0 5 5 0 -5 -5 0 -5 -5 0 5 5 -1 -5 -5 1 5 5 -2 5 6 -2 -5 -5 2 -5 -6 2 5 5 -3 -5 -5 3 5 5 -4 -5 -5 4 5 5 5 -6 -5 -5 6 5 4 -6 -5 -4 6 5 3 -6 -5 -3 6 5 2 6 4 2 -6 -5 -2 -6 -4 -2 6 5 1 -6 -5 -1 6 5 0 6 5 0 -6 -5 0 -6 -5 0 6 5 -1 -6 -5 1 6 5 -2 6 6 -2 -6 -5 2 -6 -6 2 6 5 -3 -6 -5 3 6 5 4 -7 -5 -4 7 5 3 -7 -5 -3 7 5 2 7 4 2 -7 -5 -2 -7 -4 -2 7 5 1 -7 -5 -1 7 5 0 7 5 0 -7 -5 0 -7 -5 0 7 5 -1 -7 -5 1 7 5 -2 7 6 -2 -7 -5 2 -7 -6 2 7 5 -3 -7 -5 3 7 5 2 8 4 2 -8 -5 -2 -8 -4 -2 8 5 1 -8 -5 -1 8 5 0 8 5 0 -8 -5 0 -8 -5 0 8 5 -1 -8 -5 1 8 5 -6 0 6 -5 0 6 -4 0 6 -3 0 6 2 0 5 -2 0 6 -1 0 6 0 0 6 0 0 6 1 0 6 -2 0 7 2 0 6 3 0 6 -4 0 8 4 0 6 5 0 6 6 -1 -6 -6 1 6 5 -1 -6 -5 1 6 4 1 4 4 -1 -6 -4 -1 -4 -4 1 6 3 -1 -6 -3 1 6 2 1 5 2 -1 -6 -2 -1 -5 -2 1 6 1 -1 -6 -1 1 6 0 1 6 0 -1 -6 0 -1 -6 0 1 6 -1 -1 -6 1 1 6 -2 1 7 -2 -1 -6 2 -1 -7 2 1 6 -3 -1 -6 3 1 6 -4 1 8 -4 -1 -6 4 -1 -8 4 1 6 -5 -1 -6 5 1 6 6 -2 -6 -6 2 6 5 -2 -6 -5 2 6 4 2 4 4 -2 -6 -4 2 6 3 -2 -6 -3 2 6 2 2 5 2 -2 -6 -2 -2 -5 -2 2 6 1 -2 -6 -1 2 6 0 2 6 0 -2 -6 0 -2 -6 0 2 6 -1 -2 -6 1 2 6 -2 2 7 -2 -2 -6 2 -2 -7 2 2 6 -3 -2 -6 3 2 6 -4 -2 -6 4 -2 -8 4 2 6 6 -3 -6 -6 3 6 5 -3 -6 -5 3 6 4 -3 -6 -4 3 6 3 -3 -6 -3 3 6 2 3 5 2 -3 -6 -2 -3 -5 -2 3 6 1 -3 -6 -1 3 6 0 3 6 0 -3 -6 0 -3 -6 0 3 6 -1 -3 -6 1 3 6 -2 3 7 -2 -3 -6 2 -3 -7 2 3 6 -3 -3 -6 3 3 6 -4 3 8 -4 -3 -6 4 -3 -8 4 3 6 5 -4 -6 -5 4 6 4 -4 -6 -4 4 6 3 -4 -6 -3 4 6 2 4 5 2 -4 -6 -2 -4 -5 -2 4 6 1 -4 -6 -1 4 6 0 4 6 0 -4 -6 0 -4 -6 0 4 6 -1 -4 -6 1 4 6 -2 4 7 -2 -4 -6 2 -4 -7 2 4 6 -3 -4 -6 3 4 6 -4 -4 -6 4 4 6 5 -5 -6 -5 5 6 4 -5 -6 -4 5 6 3 -5 -6 -3 5 6 2 5 5 2 -5 -6 -2 -5 -5 -2 5 6 1 -5 -6 -1 5 6 0 5 6 0 -5 -6 0 -5 -6 0 5 6 -1 -5 -6 1 5 6 -2 5 7 -2 -5 -6 2 -5 -7 2 5 6 -3 -5 -6 3 5 6 4 -6 -6 -4 6 6 3 -6 -6 -3 6 6 2 6 5 2 -6 -6 -2 -6 -5 -2 6 6 1 -6 -6 -1 6 6 0 6 6 0 -6 -6 0 -6 -6 0 6 6 -1 -6 -6 1 6 6 -2 6 7 -2 -6 -6 2 -6 -7 2 6 6 -3 -6 -6 3 6 6 3 -7 -6 -3 7 6 2 7 5 2 -7 -6 -2 -7 -5 -2 7 6 1 -7 -6 -1 7 6 0 7 6 0 -7 -6 0 -7 -6 0 7 6 -1 -7 -6 1 7 6 -2 7 7 -2 -7 -6 2 -7 -7 2 7 6 1 -8 -6 -1 8 6 0 8 6 0 -8 -6 0 -8 -6 0 8 6 -6 0 7 -5 0 7 4 0 5 -4 0 7 -3 0 7 2 0 6 -2 0 7 -1 0 7 0 0 7 0 0 7 1 0 7 -2 0 8 2 0 7 3 0 7 4 0 7 6 -1 -7 -6 1 7 5 -1 -7 -5 1 7 4 1 5 4 -1 -7 -4 -1 -5 -4 1 7 3 -1 -7 -3 1 7 2 1 6 2 -1 -7 -2 -1 -6 -2 1 7 1 -1 -7 -1 1 7 0 1 7 0 -1 -7 0 -1 -7 0 1 7 -1 -1 -7 1 1 7 -2 1 8 -2 -1 -7 2 -1 -8 2 1 7 -3 -1 -7 3 1 7 -4 -1 -7 4 1 7 6 -2 -7 -6 2 7 5 -2 -7 -5 2 7 4 2 5 4 -2 -7 -4 -2 -5 -4 2 7 3 -2 -7 -3 2 7 2 2 6 2 -2 -7 -2 -2 -6 -2 2 7 1 -2 -7 -1 2 7 0 2 7 0 -2 -7 0 -2 -7 0 2 7 -1 -2 -7 1 2 7 -2 2 8 -2 -2 -7 2 -2 -8 2 2 7 -3 -2 -7 3 2 7 -4 2 9 -4 -2 -7 4 -2 -9 4 2 7 5 -3 -7 -5 3 7 4 3 5 4 -3 -7 -4 -3 -5 -4 3 7 3 -3 -7 -3 3 7 2 3 6 2 -3 -7 -2 -3 -6 -2 3 7 1 -3 -7 -1 3 7 0 3 7 0 -3 -7 0 -3 -7 0 3 7 -1 -3 -7 1 3 7 -2 3 8 -2 -3 -7 2 -3 -8 2 3 7 -3 -3 -7 3 3 7 -4 -3 -7 4 3 7 5 -4 -7 -5 4 7 4 -4 -7 -4 4 7 3 -4 -7 -3 4 7 2 4 6 2 -4 -7 -2 -4 -6 -2 4 7 1 -4 -7 -1 4 7 0 4 7 0 -4 -7 0 -4 -7 0 4 7 -1 -4 -7 1 4 7 -2 4 8 -2 -4 -7 2 -4 -8 2 4 7 -3 -4 -7 3 4 7 4 -5 -7 -4 5 7 3 -5 -7 -3 5 7 2 5 6 2 -5 -7 -2 -5 -6 -2 5 7 1 -5 -7 -1 5 7 0 5 7 0 -5 -7 0 -5 -7 0 5 7 -1 -5 -7 1 5 7 -2 5 8 -2 -5 -7 2 -5 -8 2 5 7 -3 -5 -7 3 5 7 3 -6 -7 -3 6 7 2 6 6 2 -6 -7 -2 -6 -6 -2 6 7 1 -6 -7 -1 6 7 0 6 7 0 -6 -7 0 -6 -7 0 6 7 -1 -6 -7 1 6 7 -2 6 8 -2 -6 -7 2 -6 -8 2 6 7 2 7 6 2 -7 -7 -2 -7 -6 -2 7 7 1 -7 -7 -1 7 7 0 7 7 0 -7 -7 0 -7 -7 0 7 7 -5 0 8 4 0 6 -4 0 8 -3 0 8 2 0 7 -2 0 8 -1 0 8 0 0 8 0 0 8 1 0 8 -2 0 9 2 0 8 3 0 8 5 -1 -8 -5 1 8 4 1 6 4 -1 -8 -4 -1 -6 -4 1 8 3 -1 -8 -3 1 8 2 1 7 2 -1 -8 -2 -1 -7 -2 1 8 1 -1 -8 -1 1 8 0 1 8 0 -1 -8 0 -1 -8 0 1 8 -1 -1 -8 1 1 8 -2 1 9 -2 -1 -8 2 -1 -9 2 1 8 -3 -1 -8 3 1 8 5 -2 -8 -5 2 8 4 -2 -8 -4 -2 -6 -4 2 8 3 -2 -8 -3 2 8 2 2 7 2 -2 -8 -2 -2 -7 -2 2 8 1 -2 -8 -1 2 8 0 2 8 0 -2 -8 0 -2 -8 0 2 8 -1 -2 -8 1 2 8 -2 2 9 -2 -2 -8 2 -2 -9 2 2 8 -3 -2 -8 3 2 8 5 -3 -8 -5 3 8 4 3 6 4 -3 -8 -4 -3 -6 -4 3 8 3 -3 -8 -3 3 8 2 3 7 2 -3 -8 -2 -3 -7 -2 3 8 1 -3 -8 -1 3 8 0 3 8 0 -3 -8 0 -3 -8 0 3 8 -1 -3 -8 1 3 8 -2 3 9 -2 -3 -8 2 -3 -9 2 3 8 -3 -3 -8 3 3 8 4 -4 -8 -4 4 8 3 -4 -8 -3 4 8 2 4 7 2 -4 -8 -2 -4 -7 -2 4 8 1 -4 -8 -1 4 8 0 4 8 0 -4 -8 0 -4 -8 0 4 8 -1 -4 -8 1 4 8 -2 4 9 -2 -4 -8 2 -4 -9 2 4 8 3 -5 -8 -3 5 8 2 5 7 2 -5 -8 -2 -5 -7 -2 5 8 1 -5 -8 -1 5 8 0 5 8 0 -5 -8 0 -5 -8 0 5 8 -1 -5 -8 1 5 8 -2 5 9 -2 -5 -8 2 -5 -9 2 5 8 2 6 7 2 -6 -8 -2 -6 -7 -2 6 8 1 -6 -8 -1 6 8 0 6 8 0 -6 -8 0 -6 -8 0 6 8 4 0 7 -4 0 9 -3 0 9 2 0 8 -2 0 9 -1 0 9 0 0 9 0 0 9 1 0 9 -2 0 10 2 0 9 4 -1 -9 -4 -1 -7 -4 1 9 3 -1 -9 -3 1 9 2 1 8 2 -1 -9 -2 -1 -8 -2 1 9 1 -1 -9 -1 1 9 0 1 9 0 -1 -9 0 -1 -9 0 1 9 -1 -1 -9 1 1 9 -2 1 10 -2 -1 -9 2 -1 -10 2 1 9 4 2 7 4 -2 -9 -4 -2 -7 -4 2 9 3 -2 -9 -3 2 9 2 2 8 2 -2 -9 -2 -2 -8 -2 2 9 1 -2 -9 -1 2 9 0 2 9 0 -2 -9 0 -2 -9 0 2 9 -1 -2 -9 1 2 9 -2 2 10 -2 -2 -9 2 -2 -10 2 2 9 4 -3 -9 -4 3 9 3 -3 -9 -3 3 9 2 3 8 2 -3 -9 -2 -3 -8 -2 3 9 1 -3 -9 -1 3 9 0 3 9 0 -3 -9 0 -3 -9 0 3 9 -1 -3 -9 1 3 9 -2 3 10 -2 -3 -9 2 -3 -10 2 3 9 3 -4 -9 -3 4 9 2 4 8 2 -4 -9 -2 -4 -8 -2 4 9 1 -4 -9 -1 4 9 0 4 9 0 -4 -9 0 -4 -9 0 4 9 -1 -4 -9 1 4 9 2 5 8 2 -5 -9 -2 -5 -8 -2 5 9 1 -5 -9 -1 5 9 0 5 9 0 -5 -9 0 -5 -9 0 5 9 -3 0 10 2 0 9 -2 0 10 -1 0 10 0 0 10 0 0 10 1 0 10 3 -1 -10 -3 1 10 2 1 9 2 -1 -10 -2 -1 -9 -2 1 10 1 -1 -10 -1 1 10 0 1 10 0 -1 -10 0 -1 -10 0 1 10 -1 -1 -10 1 1 10 3 -2 -10 -3 2 10 2 2 9 2 -2 -10 -2 -2 -9 -2 2 10 1 -2 -10 -1 2 10 0 2 10 0 -2 -10 0 -2 -10 0 2 10 2 3 9 2 -3 -10 -2 -3 -9 -2 3 10 1 -3 -10 -1 3 10 0 3 10 0 -3 -10 0 -3 -10 0 3 10 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 C4 O3 H3 . . 110.1(16) H1b N1 H1a . . 106.0(15) H1c N1 H1a . . 109.8(17) H1c N1 H1b . . 108.0(18) C2 N1 H1a . . 111.4(11) C2 N1 H1b . . 111.2(12) C2 N1 H1c . . 110.3(13) O2 C1 O1 . . 126.66(10) C2 C1 O1 . . 116.74(9) C2 C1 O2 . . 116.55(9) C1 C2 N1 . . 109.58(8) H2 C2 N1 . . 109.51(5) H2 C2 C1 . . 109.51(5) C3 C2 N1 . . 110.72(9) C3 C2 C1 . . 107.98(8) C3 C2 H2 . . 109.51(6) H3a C3 C2 . . 108.64(6) H3b C3 C2 . . 108.64(6) H3b C3 H3a . . 107.6 C4 C3 C2 . . 114.47(8) C4 C3 H3a . . 108.64(6) C4 C3 H3b . . 108.64(6) O4 C4 O3 . . 124.69(10) C3 C4 O3 . . 113.79(10) C3 C4 O4 . . 121.49(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance O1 C1 . 1.2522(13) O2 C1 . 1.2541(13) O3 H3 . 0.91(3) O3 C4 . 1.3136(14) O4 C4 . 1.2136(16) N1 H1a . 0.957(18) N1 H1b . 0.941(19) N1 H1c . 0.92(2) N1 C2 . 1.4943(14) C1 C2 . 1.5398(14) C2 H2 . 1.0000 C2 C3 . 1.5283(15) C3 H3a . 0.9900 C3 H3b . 0.9900 C3 C4 . 1.5166(14) 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 O3 H3 O2 1_556 0.91(3) 1.66(3) 2.5703(12) 172(3) N1 H1a O1 1_455 0.957(18) 1.896(18) 2.8420(13) 169.2(16) N1 H1b O4 2_556 0.941(19) 1.870(19) 2.8089(13) 175.3(17) N1 H1c O1 2_655 0.92(2) 1.90(2) 2.7965(12) 166(2) 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 O1 C1 C2 N1 . . . . 143.71(10) O1 C1 C2 C3 . . . . -95.61(11) O2 C1 C2 N1 . . . . -38.75(11) O2 C1 C2 C3 . . . . 81.93(11) O3 C4 C3 C2 . . . . -53.03(11) O4 C4 C3 C2 . . . . 129.02(12) N1 C2 C3 C4 . . . . -60.79(9) C1 C2 C3 C4 . . . . 179.25(8) loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.537(3) 2 0.463(3) _cod_database_fobs_code 1577465