#------------------------------------------------------------------------------ #$Date: 2024-08-07 00:33:12 +0300 (Wed, 07 Aug 2024) $ #$Revision: 293973 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312561.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_2312561 loop_ _publ_author_name 'Kumar, Anil' 'Jha, Kunal Kumar' 'Olech, Barbara' 'Goral, Tomasz' 'Malinska, Maura' 'Woźniak, Krzysztof' 'Dominiak, Paulina Maria' _publ_section_title ; TAAM refinement on high-resolution experimental and simulated 3D ED/MicroED data for organic molecules. ; _journal_coeditor_code EQ3017 _journal_issue 'Pt 7' _journal_name_full 'Acta crystallographica. Section C, Structural chemistry' _journal_page_first 264 _journal_page_last 277 _journal_paper_doi 10.1107/S2053229624005357 _journal_volume 80 _journal_year 2024 _chemical_absolute_configuration unk _chemical_formula_iupac 'C H4 N2 O' _chemical_formula_moiety 'C H4 N2 O' _chemical_formula_sum 'C H4 N2 O' _chemical_formula_weight 60.056 _chemical_name_systematic ; Urea ; _space_group_crystal_system tetragonal _space_group_IT_number 113 _space_group_name_Hall 'P -4 2ab' _space_group_name_H-M_alt 'P -4 21 m' _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.5-alpha (compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 5.596(3) _cell_length_b 5.596(3) _cell_length_c 4.7164(17) _cell_measurement_reflns_used 950 _cell_measurement_temperature 81.00 _cell_measurement_theta_max 1.2820 _cell_measurement_theta_min 0.1280 _cell_volume 147.70(12) _computing_cell_refinement ; CrysAlis PRO (Rigaku OD, 2024) ; _computing_data_collection ; CrysAlis PRO (Rigaku OD, 2024) ; _computing_data_reduction ; CrysAlis PRO (Rigaku OD, 2024) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) ; _computing_publication_material ; OLEX2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; olex2.refine (Bourhis et al., 2015) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015) ; _diffrn_ambient_temperature 81.00 _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.9118 _diffrn_measured_fraction_theta_max 0.9322 _diffrn_measurement_device 'ThermoFisher 200kV Glacios TEM with CetaD CMOS' _diffrn_measurement_method 'continuous rotation electron diffraction' _diffrn_radiation_monochromator none _diffrn_radiation_probe electron _diffrn_radiation_type electron _diffrn_radiation_wavelength 0.02510 _diffrn_reflns_av_R_equivalents 0.1297 _diffrn_reflns_av_unetI/netI 0.0941 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 1772 _diffrn_reflns_theta_full 0.8629 _diffrn_reflns_theta_max 1.28 _diffrn_reflns_theta_min 0.15 _diffrn_source 'electron diffractometer' _exptl_absorpt_coefficient_mu 0.000 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.54585 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlis PRO; Rigaku OD, 2024) ; _exptl_crystal_density_diffrn 1.350 _exptl_crystal_description Plate _exptl_crystal_F_000 21.314 _refine_diff_density_max 0.2540 _refine_diff_density_min -0.3161 _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 0E1(2) _refine_ls_goodness_of_fit_ref 1.3890 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 21 _refine_ls_number_reflns 457 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.3890 _refine_ls_R_factor_all 0.1917 _refine_ls_R_factor_gt 0.1756 _refine_ls_shift/su_max 0.0006 _refine_ls_shift/su_mean 0.0002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3856 _refine_ls_wR_factor_ref 0.4002 _reflns_number_gt 344 _reflns_number_total 457 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL urea_657_gain_2 in P-42(1)m REM P-42(1)m (#113 in standard setting) REM SFAC C H N O CELL 0.0251 5.596142 5.596142 4.716384 90 90 90 ZERR 2 0.002664 0.002664 0.001729 0 0 0 LATT -1 SYMM -X,-Y,+Z SYMM +Y,-X,-Z SYMM -Y,+X,-Z SYMM 0.5-X,0.5+Y,-Z SYMM 0.5+X,0.5-Y,-Z SYMM 0.5-Y,0.5-X,+Z SYMM 0.5+Y,0.5+X,+Z SFAC C 0.731 36.995 1.195 11.297 0.456 2.814 0.125 0.346 0 0 0 0 0.77 12.011 SFAC H 0.375 15.495 0.141 4.126 0.022 0.025 -0.101 46.884 0 0 0 0 0.32 1.008 SFAC N 0.572 28.846 1.042 9.054 0.465 2.421 0.131 0.317 0 0 0 0 0.75 14.007 SFAC O 0.455 23.78 0.917 7.622 0.472 2.144 0.138 0.296 0 0 0 0 0.73 15.999 UNIT 2 8 4 2 L.S. 4 PLAN 20 TEMP -192.15 CONF list 3 fmap 2 MORE -1 BOND $H ACTA SHEL 100 0.56 WGHT 0.2 FVAR 149.563277 REM REM REM O1 4 0.50000 1.00000 0.40477 10.25000 0.02154 0.02154 0.00393 = 0.00000 -0.00000 0.00282 C1 1 0.50000 1.00000 0.66967 10.25000 0.01980 0.01980 0.00483 = 0.00000 -0.00000 0.00211 N1 3 0.64454 0.85546 0.82176 10.50000 0.02725 0.02725 0.00847 = 0.00091 -0.00091 0.01327 H1 2 0.76545 0.73455 0.72284 10.50000 0.02121 H2 2 0.60168 0.89832 1.07730 10.50000 0.08907 HKLF 4 END Q1 1 0.5 1 1.066667 11 0.05 0.25 Q2 1 0.7 0.8 1.266667 11 0.05 0.22 Q3 1 0.8 0.7 1.133333 11 0.05 0.18 Q4 1 0.85 0.65 0.533333 11 0.05 0.17 Q5 1 0.95 0.85 0.466667 11 0.05 0.16 REM The information below was added by Olex2. REM REM R1 = 0.1756 for 344 Fo > 4sig(Fo) and 0.1917 for all 457 data REM 21 parameters refined using 0 restraints REM Highest difference peak 0.2540, deepest hole -0.3161 REM Mean Shift 0.0002, Max Shift 0.0006. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1917 REM R1_gt = 0.1756 REM wR_ref = 0.4002 REM GOOF = 1.3890 REM Shift_max = 0.0006 REM Shift_mean = 0.0002 REM Reflections_all = 457 REM Reflections_gt = 344 REM Parameters = 21 REM Hole = -0.333 REM Peak = 0.250 REM Flack = 1(23) ; _cod_data_source_file eq3017.cif _cod_data_source_block UreaIAM _cod_original_cell_volume 147.70(11) _cod_original_sg_symbol_Hall ' P -4 2ab' _cod_database_code 2312561 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 y,-x,-z 3 -y,x,-z 4 x+1/2,-y+1/2,-z 5 -x+1/2,y+1/2,-z 6 -x,-y,z 7 -y+1/2,-x+1/2,z 8 y+1/2,x+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 0.5 1.0 0.4048(9) 0.0157(9) Uani 1.000000 C C1 0.5 1.0 0.6697(12) 0.0148(11) Uani 1.000000 N N1 0.6445(6) 0.8555(6) 0.8218(8) 0.0210(10) Uani 1.000000 H H1 0.765(4) 0.735(4) 0.723(5) 0.021(5) Uiso 1.000000 H H2 0.602(12) 0.898(12) 1.077(14) 0.09(2) Uiso 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 0.0215(14) 0.0215(14) 0.0039(12) 0.003(2) -0.000000 0.000000 C1 0.0198(17) 0.0198(17) 0.0048(16) 0.002(3) -0.000000 0.000000 N1 0.0273(14) 0.0273(14) 0.0085(11) 0.013(2) -0.0009(8) 0.0009(8) 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 0.73100 1.19500 0.45600 0.12500 36.99500 11.29700 2.81400 0.34600 0.00000 custom 0.00000 0.00000 'Custom 4-Gaussian' H 0.37500 0.14100 0.02200 -0.10100 15.49500 4.12600 0.02500 46.88400 0.00000 custom 0.00000 0.00000 'Custom 4-Gaussian' N 0.57200 1.04200 0.46500 0.13100 28.84600 9.05400 2.42100 0.31700 0.00000 custom 0.00000 0.00000 'Custom 4-Gaussian' O 0.45500 0.91700 0.47200 0.13800 23.78000 7.62200 2.14400 0.29600 0.00000 custom 0.00000 0.00000 'Custom 4-Gaussian' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l 0 0 -1 0 0 1 0 0 2 0 0 -2 0 0 3 0 0 -3 0 0 -4 0 0 4 0 0 -5 0 0 5 0 0 6 0 0 -6 0 0 -7 0 0 7 0 0 -8 0 0 8 1 0 -1 0 1 2 0 -1 -2 -1 0 -2 0 -1 2 0 1 -2 0 -1 3 0 1 -3 -1 0 -3 0 -1 -3 1 0 -3 0 1 3 0 1 -4 0 -1 4 0 -1 -4 0 1 4 0 -1 -5 0 1 -5 0 -1 5 0 1 5 1 0 5 -1 0 5 -1 0 -5 1 0 -5 0 1 6 0 -1 6 1 0 -6 0 1 -6 -1 0 -6 0 -1 -6 1 0 7 -1 0 -7 0 1 7 -1 0 7 1 0 -7 0 1 -7 0 -1 -7 0 -1 7 -1 0 8 0 1 8 0 -1 8 -1 0 -8 1 0 8 0 1 -8 0 -1 -8 1 0 -8 1 -1 8 1 1 -8 -1 -1 -8 -1 1 8 -1 -1 -7 1 -1 7 1 1 -7 -1 1 7 -1 -1 -6 1 1 -6 -1 1 6 1 -1 6 -1 -1 -5 1 1 -5 1 -1 5 -1 1 5 1 -1 4 -1 -1 -4 1 1 -4 -1 1 4 1 -1 3 -1 -1 -3 -1 1 3 1 1 -3 1 1 -2 -1 1 2 1 -1 2 -1 -1 -2 -1 1 1 1 -1 1 -1 -1 1 1 -1 -1 -1 -1 2 -1 1 -2 1 1 2 1 -1 -2 1 -1 -3 -1 1 -3 -1 -1 3 1 1 3 1 -1 -4 -1 -1 4 1 1 4 -1 1 -4 1 -1 -5 -1 -1 5 1 1 5 -1 1 -5 1 1 6 -1 1 -6 -1 -1 6 1 -1 -6 1 1 7 -1 -1 7 -1 1 -7 1 -1 -7 1 1 8 -1 1 -8 -1 -1 8 1 -1 -8 -2 0 1 2 0 -1 2 0 -2 0 -2 2 2 0 2 0 2 -2 -2 0 -2 -2 0 2 2 0 -3 -2 0 3 -2 0 -3 0 2 -3 0 -2 -3 0 -2 3 0 2 3 2 0 3 2 0 4 0 -2 4 0 2 4 0 -2 -4 -2 0 4 2 0 -4 0 2 -5 -2 0 -5 0 -2 -5 0 2 5 0 -2 5 0 2 -6 -2 0 -6 0 2 6 0 -2 6 0 -2 -6 0 -2 7 0 -2 -7 -2 0 -7 0 2 7 -2 0 7 2 0 -7 2 0 7 0 2 -7 0 2 -8 0 -2 -8 -2 0 8 -2 0 -8 0 -2 8 0 2 8 2 0 8 -1 2 8 2 1 -8 2 -1 8 -2 -1 -8 -1 -2 -8 1 -2 8 -2 1 8 1 2 -8 1 2 -7 -1 2 7 2 -1 7 -1 -2 -7 -2 1 7 1 -2 7 2 1 -7 -2 -1 -7 -1 -2 -6 2 -1 6 -2 1 6 1 -2 6 2 1 -6 -1 2 6 1 2 -6 -2 -1 -6 1 -2 5 -1 -2 -5 1 2 -5 -1 2 5 -2 -1 -5 2 1 -5 -2 1 5 2 -1 5 -1 -2 -4 2 1 -4 -1 2 4 1 2 -4 -2 1 4 -2 -1 -4 2 -1 4 1 -2 4 -2 1 3 -1 2 3 1 -2 3 -1 -2 -3 -2 -1 -3 1 2 -3 2 1 -3 2 -1 3 -1 2 2 1 2 -2 1 -2 2 2 1 -2 -2 1 2 1 2 -1 2 1 -1 -2 1 1 -2 -1 0 -2 -1 1 2 -1 -1 -1 -2 1 2 -1 -2 -1 -2 2 2 1 2 -2 1 -2 -2 -1 2 1 -2 -2 -2 -1 3 2 -1 -3 -1 2 -3 1 2 3 1 -2 -3 2 1 3 -1 -2 3 -2 1 -3 2 1 4 -2 -1 4 2 -1 -4 -1 -2 4 -2 1 -4 1 2 4 -1 2 -4 1 -2 -4 2 1 5 2 -1 -5 -2 -1 5 -1 2 -5 -1 -2 5 1 -2 -5 1 2 5 -2 1 -5 -1 2 -6 -2 -1 6 1 2 6 2 -1 -6 2 1 6 1 -2 -6 -1 -2 6 -2 1 -6 2 1 7 -2 1 -7 1 2 7 1 -2 -7 -2 -1 7 -1 2 -7 -1 -2 7 2 -1 -7 -1 2 -8 -2 1 -8 1 -2 -8 1 2 8 2 -1 -8 -1 -2 8 -2 -1 8 2 1 8 2 -2 8 -2 -2 -8 2 2 -7 2 -2 7 -2 -2 -7 -2 2 7 2 2 -6 -2 -2 -6 -2 2 6 2 -2 6 2 -2 5 -2 2 5 2 2 -5 -2 -2 -5 -2 2 4 2 2 -4 2 -2 4 -2 -2 -4 2 -2 3 -2 -2 -3 2 2 -3 -2 2 3 -2 2 2 2 2 -2 2 -2 2 2 2 -1 -2 -2 1 -2 2 -2 2 -2 -2 -2 -2 2 -2 -2 3 -2 2 -3 2 -2 -3 2 2 3 2 -2 -4 -2 -2 4 2 2 4 -2 2 -4 2 -2 -5 -2 2 -5 -2 -2 5 2 2 5 -2 -2 6 2 2 6 -2 2 -6 2 -2 -6 -2 -2 7 2 2 7 2 -2 -7 -2 2 -7 -2 2 -8 2 2 8 3 0 0 -3 0 0 3 0 -1 -3 0 1 -3 0 -1 0 -3 2 -3 0 2 3 0 2 3 0 -2 -3 0 -2 0 3 -2 -3 0 3 3 0 3 0 -3 3 0 3 -3 -3 0 -3 3 0 -3 0 3 4 -3 0 -4 3 0 -4 0 -3 4 3 0 4 -3 0 4 0 3 -4 0 -3 -4 0 3 5 0 -3 -5 -3 0 -5 0 3 -5 3 0 5 3 0 -5 -3 0 5 0 -3 5 0 -3 -6 0 3 6 0 3 -6 3 0 6 0 -3 6 -3 0 6 -3 0 -6 3 0 -6 0 3 7 0 -3 -7 3 0 7 0 -3 7 -3 0 7 3 0 -7 0 3 -7 -3 0 -7 0 3 8 0 -3 -8 0 -3 8 0 3 -8 3 1 -7 -1 3 7 -3 1 7 1 -3 7 -3 -1 -7 3 -1 7 -1 -3 -7 1 3 -7 -1 -3 -6 1 -3 6 -3 1 6 3 -1 6 -1 3 6 1 3 -6 3 1 -6 -3 -1 -6 1 3 -5 1 -3 5 -1 3 5 3 -1 5 3 1 -5 -1 -3 -5 -3 -1 -5 -3 1 5 -1 -3 -4 -3 -1 -4 -3 1 4 1 3 -4 3 1 -4 3 -1 4 -1 3 4 1 -3 4 3 1 -3 3 -1 3 1 3 -3 -3 -1 -3 -3 1 3 1 -3 3 -3 1 2 1 -3 2 -3 -1 -2 3 1 -2 3 -1 2 1 3 -2 -3 1 1 3 1 -1 -3 -1 0 3 1 0 -3 -1 1 3 -1 -1 3 -1 -2 -1 -3 2 -3 -1 2 3 1 2 -3 1 -2 3 1 3 -1 3 -3 3 -1 -3 1 -3 -3 -3 1 -3 -3 -1 3 -1 -3 3 1 3 4 -1 -3 4 3 1 4 -3 1 -4 3 -1 -4 -1 3 -4 1 -3 -4 -3 -1 4 -3 1 -5 -3 -1 5 3 -1 -5 3 1 5 1 3 5 -1 3 -5 -1 -3 5 1 3 6 -3 1 -6 -1 -3 6 3 -1 -6 1 -3 -6 3 1 6 -1 3 -6 -3 -1 6 -3 1 -7 1 -3 -7 1 3 7 -1 -3 7 -1 3 -7 3 1 7 3 -1 -7 -3 -1 7 -3 -2 -7 -2 3 7 3 -2 7 -3 2 7 3 2 -7 2 3 -7 2 -3 7 -2 -3 -7 -2 -3 -6 -2 3 6 2 3 -6 3 -2 6 -3 2 6 -3 -2 -6 2 -3 6 3 2 -6 -3 2 5 -2 3 5 -3 -2 -5 2 -3 5 3 2 -5 -2 -3 -5 3 -2 5 2 3 -5 -3 -2 -4 -2 3 4 2 -3 4 -3 2 4 -2 -3 -4 3 2 -4 3 -2 4 2 3 -4 -3 -2 -3 -3 2 3 -2 3 3 2 3 -3 3 -2 3 2 -3 3 -3 2 2 3 2 -2 2 3 -2 3 2 -1 -3 -2 1 3 -2 -2 -3 -2 2 -2 -3 2 -3 2 -3 -2 3 -3 -2 -3 3 -3 -2 3 3 -2 -3 3 2 3 2 -3 -3 -3 2 -4 -3 -2 4 3 2 4 2 -3 -4 3 -2 -4 -2 -3 4 -2 3 -4 3 -2 -5 3 2 5 -3 -2 5 -2 3 -5 2 3 5 -2 -3 5 2 -3 -5 -3 2 -5 3 2 6 -3 -2 6 2 3 6 -2 -3 6 -3 2 -6 -2 3 -6 2 -3 -6 3 -2 -6 3 2 7 2 -3 -7 2 3 7 3 -2 -7 -3 2 -7 -3 -2 7 -2 3 -7 -2 -3 7 -3 -3 -7 3 3 -7 -3 3 7 3 -3 7 -3 -3 -6 -3 3 6 3 3 -6 3 -3 6 3 -3 5 -3 -3 -5 -3 3 5 3 3 -5 -3 -3 -4 -3 3 4 3 3 -4 -3 3 3 3 -3 3 3 3 -2 3 3 -1 -3 -3 1 -3 -3 2 3 -3 -3 -3 -3 3 -3 -3 4 3 -3 -4 -3 -3 5 -3 3 -5 3 3 5 3 -3 -5 -3 -3 6 3 -3 -6 3 3 6 -3 3 -6 3 3 7 -3 -3 7 -3 3 -7 3 -3 -7 -4 0 0 4 0 0 4 0 -1 -4 0 1 -4 0 -1 4 0 2 -4 0 2 -4 0 -3 -4 0 3 4 0 3 4 0 -3 0 -4 3 0 4 -3 0 -4 -4 -4 0 4 4 0 4 4 0 -4 -4 0 -4 0 -4 4 0 4 -4 0 -4 5 0 -4 -5 -4 0 -5 -4 0 5 0 4 5 0 4 -5 0 -4 6 0 -4 -6 -4 0 -6 4 0 -6 0 4 6 0 4 -6 -4 0 6 4 0 6 0 -4 -7 4 0 7 0 4 7 4 0 -7 -4 0 -7 -4 0 7 0 -4 7 0 4 -7 4 1 -7 4 -1 7 -4 1 7 -1 4 7 -1 -4 -7 1 -4 7 -4 -1 -7 1 4 -7 4 -1 6 -1 -4 -6 -4 -1 -6 -4 1 6 4 1 -6 1 4 -6 1 -4 6 -1 4 6 4 1 -5 -1 -4 -5 4 -1 5 1 -4 5 -4 1 5 1 4 -5 -4 -1 -5 -4 1 4 -4 -1 -4 4 1 -4 4 -1 4 1 4 -4 1 -4 4 4 1 -3 -4 1 3 -4 -1 -3 4 -1 3 1 4 -3 -4 1 2 4 1 -2 4 -1 2 -4 1 1 4 1 -1 -4 -1 0 4 1 0 4 -1 -1 -4 -1 1 -4 -1 2 -1 -4 2 -4 1 -3 -1 4 -3 4 1 3 4 -1 -3 -4 -1 3 -1 -4 3 1 -4 -4 -4 -1 4 4 1 4 4 -1 -4 -4 1 -4 -1 -4 4 -1 4 -4 -4 -1 5 -1 -4 5 1 -4 -5 1 4 5 -1 4 -5 4 1 5 4 -1 -5 -4 1 -5 -1 4 -6 -4 1 -6 4 1 6 1 -4 -6 4 -1 -6 1 4 6 -1 -4 6 -4 -1 6 1 -4 -7 1 4 7 4 1 7 -4 1 -7 -1 -4 7 4 -1 -7 -1 4 -7 -4 -1 7 -2 -4 -7 4 2 -7 -2 4 7 4 -2 7 2 -4 7 -4 -2 -7 -4 2 7 2 4 -7 2 -4 6 -2 -4 -6 -2 4 6 4 -2 6 -4 -2 -6 -4 2 6 4 2 -6 2 4 -6 -4 -2 -5 4 2 -5 -4 2 5 -2 4 5 -2 -4 -5 4 -2 5 2 4 -5 2 -4 5 -4 -2 -4 2 -4 4 -4 2 4 4 2 -4 4 -2 4 2 4 -4 2 -4 3 -4 2 3 4 2 -3 4 -2 3 2 4 -3 2 4 -2 -4 2 2 4 2 -1 -4 -2 0 4 2 0 4 -2 -1 -4 -2 1 -4 -2 2 4 -2 -2 4 -2 -3 -4 -2 3 -2 -4 3 -4 2 -3 -2 4 -3 4 -2 -4 2 -4 -4 4 2 4 -4 -2 4 -4 2 -4 -2 -4 4 -2 4 -4 2 4 5 -4 -2 5 2 -4 -5 4 -2 -5 -4 2 -5 -2 -4 5 -2 4 -5 4 2 5 -2 4 -6 2 -4 -6 4 2 6 4 -2 -6 -4 2 -6 -2 -4 6 2 4 6 -4 -2 6 -4 -2 7 2 4 7 2 -4 -7 -4 2 -7 4 2 7 4 -2 -7 -2 -4 7 -2 4 -7 -4 -3 -7 -3 4 7 -4 3 7 3 4 -7 4 3 -7 -3 -4 -7 4 -3 7 3 -4 7 3 4 -6 3 -4 6 -3 -4 -6 -3 4 6 -4 -3 -6 -4 3 6 4 3 -6 4 -3 6 -3 -4 -5 -3 4 5 -4 3 5 4 3 -5 3 4 -5 4 -3 5 3 -4 5 -3 4 4 3 4 -4 -4 3 4 4 3 -4 4 -3 4 3 -4 4 4 -3 3 -4 3 3 4 3 -3 3 4 -3 4 3 -2 3 4 -2 4 3 -1 -4 -3 1 -4 -3 2 4 -3 -2 -3 -4 2 4 -3 -3 -4 -3 3 -3 -4 3 -3 -4 4 3 -4 -4 4 -3 -4 -4 -3 4 4 3 5 4 -3 -5 3 -4 -5 -4 -3 5 -3 -4 5 -4 3 -5 -3 4 -5 4 3 6 3 4 6 3 -4 -6 -3 4 -6 -4 -3 6 4 -3 -6 -3 -4 6 -4 3 -6 3 4 7 4 3 7 3 -4 -7 -3 -4 7 4 -3 -7 -4 -3 7 -4 3 -7 -3 4 -7 4 -4 6 -4 4 6 4 4 -6 -4 -4 -6 4 -4 5 4 4 -5 -4 4 5 -4 4 4 4 4 -4 4 -4 4 4 4 -3 4 4 -2 -4 -4 1 -4 -4 2 4 -4 -3 -4 -4 3 -4 4 -4 4 -4 -4 -4 -4 4 4 -4 -5 -4 -4 5 -4 4 -5 4 4 6 4 -4 -6 -4 4 -6 -4 -4 6 -5 0 0 5 0 0 -5 0 -1 5 0 1 -5 0 1 -5 0 2 5 0 2 0 -5 3 0 5 -3 -5 0 3 5 0 3 5 0 -3 -5 0 -3 5 0 4 5 0 -4 -5 0 4 0 -5 4 0 5 -4 0 -5 -5 5 0 5 0 -5 5 0 5 -5 5 0 -5 -5 0 -5 0 5 6 0 -5 -6 0 -5 6 0 5 -6 -5 0 6 5 0 6 5 0 -6 -5 0 -6 0 5 -7 0 5 7 0 -5 -7 -5 0 7 5 0 7 5 0 -7 -5 0 -7 0 -5 7 5 1 -7 1 5 -7 5 -1 7 -1 -5 -7 -5 1 7 -1 5 7 -5 -1 -7 1 -5 7 5 1 -6 -1 -5 -6 -1 5 6 5 -1 6 1 5 -6 1 -5 6 -5 1 6 -5 -1 -6 5 1 -5 5 -1 5 -5 -1 -5 1 5 -5 1 -5 5 -5 1 5 -5 -1 -4 -5 1 4 5 1 -4 5 -1 4 1 5 -4 1 -5 4 1 5 -3 -5 1 3 5 1 -3 -5 -1 -3 5 -1 3 -5 1 2 5 1 -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 -1 2 -1 -5 3 5 1 3 5 -1 -3 -5 -1 3 -5 1 -3 5 -1 -4 -5 -1 4 5 1 4 -5 1 -4 -1 -5 4 -1 5 -4 1 -5 -5 5 1 5 -5 1 -5 -1 -5 5 5 -1 -5 -1 5 -5 -5 -1 5 1 5 6 -1 -5 6 -5 1 -6 5 1 6 1 -5 -6 5 -1 -6 -5 -1 6 -1 5 -7 5 1 7 1 -5 -7 5 -1 -7 -1 -5 7 -5 1 -7 1 5 7 -5 -1 7 2 -5 7 -2 -5 -7 5 2 -7 -5 2 7 -2 -5 -6 2 5 -6 -5 -2 -6 2 -5 6 5 -2 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-1 8 4 0 -8 -4 0 -8 -4 1 8 -4 -2 -8 -4 2 8 -4 -3 -4 -8 3 -8 -4 3 8 5 -2 8 5 -1 -8 -5 1 -8 -5 2 -9 0 0 9 0 0 -9 0 -1 -9 0 1 9 0 1 9 0 -1 -9 0 -2 9 0 2 -9 0 2 9 0 -2 -9 0 3 9 0 -3 9 1 -3 -9 1 3 9 1 -2 -9 1 2 -9 -1 -2 9 1 -1 9 -1 1 -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 -1 9 1 1 9 1 2 9 -1 -2 -9 -1 2 9 -1 -3 -9 -1 3 9 2 -3 -9 2 3 -9 2 2 9 2 -2 -9 -2 -1 -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 1 -9 -2 2 9 -2 -2 -9 -2 3 9 -2 -3 -9 3 2 9 3 -2 -9 3 1 9 3 -1 -9 -3 -1 -9 -3 0 9 3 0 9 -3 -1 -9 -3 1 9 -3 -2 -9 -3 2 9 4 -1 -9 -4 0 9 4 0 -9 -4 1 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 _geom_angle_publ_flag N1 C1 O1 6_675 . 122.1(3) ? N1 C1 O1 . . 122.1(3) ? N1 C1 N1 . 6_675 115.8(5) ? H1 N1 C1 . 6_675 121.9(14) ? H2 N1 C1 . 6_675 106(4) ? H2 N1 H1 . . 132(4) ? 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 O1 C1 . 1.249(7) ? C1 N1 6_675 1.350(6) ? C1 N1 . 1.350(6) ? N1 H1 . 1.06(3) ? N1 H2 . 1.25(7) ?