#------------------------------------------------------------------------------ #$Date: 2026-07-09 10:10:54 +0100 (Thu, 09 Jul 2026) $ #$Revision: 306694 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/74/1577466.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_1577466 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 unk _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 0.3701 _refine_diff_density_min -0.1923 _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 0.9865 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 141 _refine_ls_number_reflns 1557 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 0.9865 _refine_ls_R_factor_all 0.0170 _refine_ls_R_factor_gt 0.0165 _refine_ls_shift/su_max 0.0005 _refine_ls_shift/su_mean 0.0001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0189P)^2^+0.0080P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0368 _refine_ls_wR_factor_ref 0.0369 _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 fmap 2 acta MORE -1 MERG 0 BASF 0.462841 WGHT 0.018923 0.007976 FVAR 2.585511 REM REM REM O1 4 0.68076 0.51134 0.01788 11.00000 0.01105 0.01986 0.01451 = -0.00483 0.00426 0.00053 O2 4 0.25205 0.52322 -0.10925 11.00000 0.01327 0.02505 0.00775 = -0.00293 0.00291 -0.00145 O3 4 0.38709 0.48573 0.58294 11.00000 0.01615 0.01899 0.01026 = -0.00233 0.00386 -0.00250 H3 2 0.32412 0.49775 0.69960 11.00000 0.03167 O4 4 0.00246 0.33224 0.49271 11.00000 0.02894 0.04047 0.01277 = -0.00428 0.00835 -0.01942 N1 3 0.14053 0.71719 0.18330 11.00000 0.01301 0.01113 0.00971 = 0.00015 0.00319 0.00269 H1a 2 -0.02559 0.65654 0.11215 11.00000 0.01582 0.01396 0.03805 = -0.00347 -0.00776 0.00381 H1b 2 0.10088 0.76148 0.30104 11.00000 0.04508 0.02994 0.03168 = -0.00411 0.00175 0.01386 H1c 2 0.19463 0.83502 0.11470 11.00000 0.04857 0.01542 0.02906 = 0.00223 0.01792 0.00590 C1 1 0.43986 0.53548 0.02129 11.00000 0.01046 0.01060 0.00836 = -0.00111 0.00345 -0.00104 C2 1 0.36425 0.57630 0.20459 11.00000 0.01185 0.01012 0.00650 = -0.00126 0.00312 -0.00058 H2a 2 0.54010 0.63686 0.29443 11.00000 0.01243 0.02236 0.02572 = -0.00437 0.00485 -0.01202 C3 1 0.28535 0.38494 0.28029 11.00000 0.02273 0.00998 0.00810 = 0.00021 0.00500 -0.00098 H3a 2 0.12167 0.31891 0.18667 11.00000 0.05694 0.01933 0.02727 = -0.00407 0.01062 -0.01399 H3b 2 0.46789 0.29128 0.29252 11.00000 0.03372 0.04526 0.03476 = 0.00383 0.00699 0.02735 C4 1 0.20931 0.40001 0.46282 11.00000 0.01838 0.01227 0.00769 = 0.00079 0.00427 -0.00171 HKLF 5 END Q1 1 0.388889 0.541667 0.12 11 0.05 0.37 Q2 1 0.444444 0.5 0.56 11 0.05 0.36 Q3 1 0.444444 0.625 0.24 11 0.05 0.3 Q4 1 0.277778 0.5 -0.16 11 0.05 0.3 Q5 1 0.722222 0.5 0 11 0.05 0.28 REM The information below was added by Olex2. REM REM R1 = 0.0165 for 1522 Fo > 4sig(Fo) and 0.0170 for all 1557 data REM 141 parameters refined using 1 restraints REM Highest difference peak 0.3701, deepest hole -0.1923 REM Mean Shift 0.0001, Max Shift 0.0005. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0170 REM R1_gt = 0.0165 REM wR_ref = 0.0369 REM GOOF = 0.9865 REM Shift_max = 0.0005 REM Shift_mean = 0.0001 REM Reflections_all = 1557 REM Reflections_gt = 1522 REM Parameters = 141 REM Hole = -0.1923 REM Peak = 0.3701 REM Flack = 0.1(2) ; _cod_data_source_file ii4003sup1.cif _cod_data_source_block Ib _cod_depositor_comments 'Adding Fobs data.' _cod_original_cell_volume 265.013(19) _cod_original_sg_symbol_Hall ' P 2yb' _cod_database_code 1577466 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 0.68076(10) 0.51134(8) 0.01788(7) 0.01490(12) Uani 1.000000 O O2 0.25205(10) 0.52322(8) -0.10925(6) 0.01523(12) Uani 1.000000 O O3 0.38709(11) 0.48573(9) 0.58294(7) 0.01495(12) Uani 1.000000 H H3 0.324(3) 0.498(3) 0.6996(18) 0.032(3) Uiso 1.000000 O O4 0.00246(15) 0.33224(10) 0.49271(8) 0.02682(15) Uani 1.000000 N N1 0.14053(14) 0.71719(9) 0.18330(9) 0.01114(13) Uani 1.000000 H H1a -0.026(2) 0.6565(18) 0.1121(16) 0.024(3) Uani 1.000000 H H1b 0.101(3) 0.761(2) 0.3010(17) 0.036(3) Uani 1.000000 H H1c 0.195(3) 0.8350(19) 0.1147(16) 0.030(3) Uani 1.000000 C C1 0.43986(14) 0.53548(10) 0.02129(8) 0.00959(13) Uani 1.000000 C C2 0.36425(15) 0.57630(10) 0.20459(9) 0.00931(13) Uani 1.000000 H H2a 0.5401(19) 0.6369(18) 0.2944(14) 0.020(3) Uani 1.000000 C C3 0.28535(18) 0.38494(11) 0.28029(10) 0.01333(14) Uani 1.000000 H H3a 0.122(3) 0.3189(19) 0.1867(16) 0.034(3) Uani 1.000000 H H3b 0.468(3) 0.291(2) 0.2925(18) 0.038(4) Uani 1.000000 C C4 0.20931(16) 0.40001(10) 0.46282(9) 0.01254(14) 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 0.0111(2) 0.0199(3) 0.0145(2) 0.0005(2) 0.00426(19) -0.0048(2) O2 0.0133(2) 0.0251(3) 0.0077(2) -0.0014(3) 0.00291(19) -0.0029(2) O3 0.0162(3) 0.0190(3) 0.0103(2) -0.0025(2) 0.0039(2) -0.0023(2) O4 0.0289(3) 0.0405(4) 0.0128(2) -0.0194(3) 0.0083(2) -0.0043(3) N1 0.0130(3) 0.0111(3) 0.0097(3) 0.0027(3) 0.0032(3) 0.0001(3) H1a 0.016(6) 0.014(6) 0.038(8) 0.004(6) -0.008(6) -0.003(7) H1b 0.045(8) 0.030(8) 0.032(7) 0.014(7) 0.002(7) -0.004(6) H1c 0.049(9) 0.015(7) 0.029(7) 0.006(7) 0.018(7) 0.002(6) C1 0.0105(3) 0.0106(3) 0.0084(3) -0.0010(3) 0.0034(2) -0.0011(2) C2 0.0119(3) 0.0101(3) 0.0065(3) -0.0006(3) 0.0031(3) -0.0013(2) H2a 0.012(6) 0.022(6) 0.026(6) -0.012(5) 0.005(5) -0.004(5) C3 0.0227(4) 0.0100(3) 0.0081(3) -0.0010(3) 0.0050(3) 0.0002(3) H3a 0.057(9) 0.019(7) 0.027(7) -0.014(7) 0.011(7) -0.004(6) H3b 0.034(8) 0.045(10) 0.035(8) 0.027(8) 0.007(7) 0.004(7) C4 0.0184(3) 0.0123(3) 0.0077(3) -0.0017(3) 0.0043(3) 0.0008(2) loop_ _atom_type_symbol _atom_type_scat_dispersion_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' 0.00313 0.00162 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' H 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' N 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' 0.00612 0.00332 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' O 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' 0.01085 0.00610 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' 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 . . 111.1(8) H1b N1 H1a . . 108.5(11) H1c N1 H1a . . 109.5(10) H1c N1 H1b . . 109.0(11) C2 N1 H1a . . 110.0(7) C2 N1 H1b . . 112.3(8) C2 N1 H1c . . 107.4(7) O2 C1 O1 . . 126.40(6) C2 C1 O1 . . 117.06(6) C2 C1 O2 . . 116.49(6) C1 C2 N1 . . 109.67(6) H2a C2 N1 . . 110.0(6) H2a C2 C1 . . 108.5(5) C3 C2 N1 . . 110.92(6) C3 C2 C1 . . 108.02(5) C3 C2 H2a . . 109.7(6) H3a C3 C2 . . 109.9(6) H3b C3 C2 . . 104.9(8) H3b C3 H3a . . 109.8(11) C4 C3 C2 . . 114.58(6) C4 C3 H3a . . 109.3(6) C4 C3 H3b . . 108.2(7) O4 C4 O3 . . 124.31(7) C3 C4 O3 . . 114.14(7) C3 C4 O4 . . 121.52(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance O1 C1 . 1.2505(9) O2 C1 . 1.2536(8) O3 H3 . 1.001(14) O3 C4 . 1.3090(9) O4 C4 . 1.2175(10) N1 H1a . 1.013(12) N1 H1b . 1.001(13) N1 H1c . 1.032(13) N1 C2 . 1.4911(10) C1 C2 . 1.5383(10) C2 H2a . 1.109(10) C2 C3 . 1.5271(10) C3 H3a . 1.096(13) C3 H3b . 1.128(13) C3 C4 . 1.5111(10) 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 1.001(14) 1.572(14) 2.5702(7) 174.6(13) N1 H1a O1 1_455 1.013(12) 1.843(13) 2.8435(9) 168.9(11) N1 H1b O4 2_556 1.001(13) 1.811(13) 2.8086(9) 174.5(13) N1 H1c O1 2_655 1.032(13) 1.773(13) 2.7977(9) 171.0(11) 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 . . . . 143.52(7) O1 C1 C2 C3 . . . . -95.49(8) O2 C1 C2 N1 . . . . -38.83(8) O2 C1 C2 C3 . . . . 82.16(7) O3 C4 C3 C2 . . . . -53.08(7) O4 C4 C3 C2 . . . . 128.79(8) N1 C2 C3 C4 . . . . -60.75(7) C1 C2 C3 C4 . . . . 179.04(6) loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.5372(15) 2 0.4628(15) _cod_database_fobs_code 1577466