#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/51/2105161.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_2105161 loop_ _publ_author_name 'Tutughamiarso, Maya' 'Wagner, Guido' 'Egert, Ernst' _publ_section_title ; Cocrystals of 5-fluorocytosine. I. Coformers with fixed hydrogen-bonding sites ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 431 _journal_page_last 443 _journal_paper_doi 10.1107/S010876811202561X _journal_volume 68 _journal_year 2012 _chemical_formula_moiety 'C4 H4 F N3 O, C4 H6 N4 O, C3 H7 N O' _chemical_formula_sum 'C11 H17 F N8 O3' _chemical_formula_weight 328.33 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 104.720(13) _cell_angle_beta 94.340(13) _cell_angle_gamma 102.010(13) _cell_formula_units_Z 2 _cell_length_a 9.0866(14) _cell_length_b 9.3632(15) _cell_length_c 9.4019(15) _cell_measurement_reflns_used 4256 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 25.81 _cell_measurement_theta_min 3.44 _cell_volume 749.7(2) _computing_cell_refinement 'X-Area (Stoe & Cie, 2001)' _computing_data_collection 'X-Area (Stoe & Cie, 2001)' _computing_data_reduction 'X-Area (Stoe & Cie, 2001)' _computing_molecular_graphics 'Mercury (Macrae et al., 2008) and XP (Sheldrick, 2008);' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'STOE IPDS II two-circle-diffractometer' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0799 _diffrn_reflns_av_sigmaI/netI 0.0859 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 8452 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.60 _diffrn_reflns_theta_min 3.44 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.118 _exptl_absorpt_correction_type none _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.454 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 344 _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.60 _exptl_crystal_size_min 0.30 _refine_diff_density_max 0.294 _refine_diff_density_min -0.223 _refine_ls_extinction_coef 0.014(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 0.893 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 235 _refine_ls_number_reflns 2806 _refine_ls_number_restraints 8 _refine_ls_restrained_S_all 0.892 _refine_ls_R_factor_all 0.1026 _refine_ls_R_factor_gt 0.0484 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0901 _refine_ls_wR_factor_ref 0.1056 _reflns_number_gt 1593 _reflns_number_total 2806 _reflns_threshold_expression I>2\s(I) _iucr_refine_instructions_details ; TITL mt19-12 in P-1 CELL 0.71073 9.0866 9.3632 9.4019 104.720 94.340 102.010 ZERR 2 0.0014 0.0015 0.0015 0.013 0.013 0.013 LATT 1 SFAC C H F N O UNIT 22 34 2 16 6 SIZE 0.3 0.6 0.6 REM gelber Block L.S. 10 ACTA 50 BOND $H CONF FMAP 2 PLAN 10 TEMP -100 DFIX 0.88 0.02 N3 H3 N1' H1' DFIX 0.88 0.02 N21 H21A N21 H21B DFIX 0.88 0.02 N61 H61A N61 H61B DFIX 0.88 0.02 N41' H41A N41' H41B EQIV $1 -x, -y+1, -z+2 EQIV $2 -x+2, -y+1, -z+1 EQIV $3 -x+1, -y+2, -z+1 HTAB N3 N3' HTAB N61 O1A HTAB N61 O1A_$1 HTAB N21 O21' HTAB N1' O21'_$2 HTAB N41' O41 HTAB N41' O41_$3 WGHT 0.045700 EXTI 0.014437 FVAR 0.47070 N1 4 0.365997 0.506929 0.834351 11.00000 0.02179 0.02750 = 0.03761 0.01791 0.01080 0.01132 C2 1 0.475799 0.536313 0.753308 11.00000 0.02016 0.01982 = 0.03436 0.01224 0.00635 0.00699 N3 4 0.482068 0.640647 0.674212 11.00000 0.01868 0.02446 = 0.03141 0.01573 0.01366 0.00961 H3 2 0.557821 0.655691 0.621122 11.00000 -1.20000 C4 1 0.374849 0.728873 0.676192 11.00000 0.02143 0.02252 = 0.02971 0.00912 0.00638 0.01143 C5 1 0.259229 0.700842 0.762087 11.00000 0.02057 0.02334 = 0.03136 0.01088 0.00850 0.00926 AFIX 43 H5 2 0.181997 0.755859 0.768688 11.00000 -1.20000 AFIX 0 C6 1 0.258748 0.590419 0.838398 11.00000 0.01706 0.02345 = 0.03402 0.01191 0.00692 0.00350 N21 4 0.586728 0.461134 0.746021 11.00000 0.02515 0.03515 = 0.05884 0.03142 0.02043 0.01638 H21A 2 0.665389 0.483888 0.698154 11.00000 -1.20000 H21B 2 0.588124 0.405301 0.808712 11.00000 -1.20000 O41 5 0.394762 0.827523 0.603893 11.00000 0.02930 0.02955 = 0.04377 0.02427 0.01524 0.01531 N61 4 0.152461 0.561494 0.927067 11.00000 0.03069 0.04034 = 0.05811 0.03262 0.02617 0.01829 H61A 2 0.076728 0.607990 0.934554 11.00000 -1.20000 H61B 2 0.144953 0.484685 0.967367 11.00000 -1.20000 N1' 4 0.971612 0.661943 0.443266 11.00000 0.02096 0.02448 = 0.03829 0.01565 0.01177 0.01276 H1' 2 1.035638 0.602614 0.436882 11.00000 -1.20000 C2' 1 0.853700 0.639448 0.523877 11.00000 0.01997 0.02169 = 0.02728 0.01024 0.01106 0.00960 N3' 4 0.749670 0.725549 0.529184 11.00000 0.02096 0.02401 = 0.03200 0.01338 0.00923 0.01144 C4' 1 0.764417 0.833732 0.457016 11.00000 0.02144 0.02105 = 0.02419 0.00713 0.00439 0.00847 C5' 1 0.889676 0.858228 0.376260 11.00000 0.02361 0.02200 = 0.02362 0.01115 0.00771 0.00619 C6' 1 0.989307 0.770223 0.368170 11.00000 0.02175 0.02434 = 0.03057 0.01080 0.01116 0.00479 AFIX 43 H6' 2 1.070707 0.782863 0.311304 11.00000 -1.20000 AFIX 0 O21' 5 0.843864 0.539250 0.592977 11.00000 0.02632 0.02725 = 0.04089 0.02086 0.01554 0.01494 N41' 4 0.659847 0.914973 0.463258 11.00000 0.02624 0.03177 = 0.04315 0.02292 0.01894 0.01813 H41A 2 0.670683 0.990964 0.420796 11.00000 -1.20000 H41B 2 0.577990 0.891338 0.506444 11.00000 -1.20000 F51' 3 0.903897 0.971606 0.307561 11.00000 0.02969 0.02685 = 0.03783 0.02092 0.00984 0.00812 O1A 5 -0.091394 0.726285 0.981784 11.00000 0.03266 0.03590 = 0.04815 0.02066 0.01181 0.01562 C2A 1 -0.123975 0.822154 0.922483 11.00000 0.02783 0.03003 = 0.03318 0.00816 0.00831 0.00601 AFIX 43 H2A 2 -0.058953 0.853442 0.856002 11.00000 -1.20000 AFIX 0 N3A 4 -0.242211 0.884854 0.944076 11.00000 0.02776 0.02604 = 0.03042 0.00990 0.00685 0.01019 C4A 1 -0.266104 1.000450 0.870238 11.00000 0.03666 0.03022 = 0.04495 0.01542 0.00339 0.00828 AFIX 137 H4A1 2 -0.184466 1.019341 0.810145 11.00000 -1.50000 H4A2 2 -0.265720 1.094882 0.945224 11.00000 -1.50000 H4A3 2 -0.364068 0.964254 0.806079 11.00000 -1.50000 AFIX 0 C5A 1 -0.351838 0.844716 1.041350 11.00000 0.02944 0.04184 = 0.03174 0.01218 0.00872 0.01073 AFIX 137 H5A1 2 -0.341738 0.931321 1.128767 11.00000 -1.50000 H5A2 2 -0.332576 0.757473 1.072869 11.00000 -1.50000 H5A3 2 -0.454871 0.818380 0.987783 11.00000 -1.50000 HKLF 4 REM mt19-12 in P-1 REM R1 = 0.0484 for 1593 Fo > 4sig(Fo) and 0.1026 for all 2806 data REM 235 parameters refined using 8 restraints END ; _cod_data_source_file gp5052.cif _cod_data_source_block Vb _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius ; _cod_database_code 2105161 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_symmetry_multiplicity N N1 0.3660(2) 0.5069(3) 0.8344(3) 0.0261(5) Uani d . 1 1 C C2 0.4758(3) 0.5363(3) 0.7533(3) 0.0234(6) Uani d . 1 1 N N3 0.4821(2) 0.6406(3) 0.6742(2) 0.0221(5) Uani d D 1 1 H H3 0.558(2) 0.656(3) 0.621(3) 0.027 Uiso d D 1 1 C C4 0.3748(3) 0.7289(3) 0.6762(3) 0.0231(6) Uani d . 1 1 C C5 0.2592(3) 0.7008(3) 0.7621(3) 0.0236(6) Uani d . 1 1 H H5 0.1820 0.7559 0.7687 0.028 Uiso calc R 1 1 C C6 0.2587(3) 0.5904(3) 0.8384(3) 0.0241(6) Uani d . 1 1 N N21 0.5867(3) 0.4611(3) 0.7460(3) 0.0340(6) Uani d D 1 1 H H21A 0.665(3) 0.484(4) 0.698(3) 0.041 Uiso d D 1 1 H H21B 0.588(3) 0.405(3) 0.809(3) 0.041 Uiso d D 1 1 O O41 0.3948(2) 0.8275(2) 0.6039(2) 0.0297(5) Uani d . 1 1 N N61 0.1525(3) 0.5615(3) 0.9271(3) 0.0369(7) Uani d D 1 1 H H61A 0.077(3) 0.608(3) 0.935(3) 0.044 Uiso d D 1 1 H H61B 0.145(3) 0.485(3) 0.967(3) 0.044 Uiso d D 1 1 N N1' 0.9716(2) 0.6619(3) 0.4433(3) 0.0251(5) Uani d D 1 1 H H1' 1.036(3) 0.603(3) 0.437(3) 0.030 Uiso d D 1 1 C C2' 0.8537(3) 0.6394(3) 0.5239(3) 0.0212(6) Uani d . 1 1 N N3' 0.7497(2) 0.7255(3) 0.5292(2) 0.0234(5) Uani d . 1 1 C C4' 0.7644(3) 0.8337(3) 0.4570(3) 0.0215(6) Uani d . 1 1 C C5' 0.8897(3) 0.8582(3) 0.3763(3) 0.0218(6) Uani d . 1 1 C C6' 0.9893(3) 0.7702(3) 0.3682(3) 0.0246(6) Uani d . 1 1 H H6' 1.0707 0.7829 0.3113 0.030 Uiso calc R 1 1 O O21' 0.84386(19) 0.5392(2) 0.5930(2) 0.0274(5) Uani d . 1 1 N N41' 0.6598(3) 0.9150(3) 0.4633(3) 0.0289(6) Uani d D 1 1 H H41A 0.671(3) 0.991(3) 0.421(3) 0.035 Uiso d D 1 1 H H41B 0.578(2) 0.891(3) 0.506(3) 0.035 Uiso d D 1 1 F F51' 0.90390(16) 0.97161(18) 0.30756(17) 0.0287(4) Uani d . 1 1 O O1A -0.0914(2) 0.7263(2) 0.9818(2) 0.0357(5) Uani d . 1 1 C C2A -0.1240(3) 0.8222(3) 0.9225(3) 0.0304(7) Uani d . 1 1 H H2A -0.0590 0.8534 0.8560 0.036 Uiso calc R 1 1 N N3A -0.2422(2) 0.8849(3) 0.9441(2) 0.0269(5) Uani d . 1 1 C C4A -0.2661(3) 1.0005(4) 0.8702(3) 0.0364(7) Uani d . 1 1 H H4A1 -0.1845 1.0193 0.8101 0.055 Uiso calc R 1 1 H H4A2 -0.2657 1.0949 0.9452 0.055 Uiso calc R 1 1 H H4A3 -0.3641 0.9643 0.8061 0.055 Uiso calc R 1 1 C C5A -0.3518(3) 0.8447(4) 1.0413(3) 0.0334(7) Uani d . 1 1 H H5A1 -0.3417 0.9313 1.1288 0.050 Uiso calc R 1 1 H H5A2 -0.3326 0.7575 1.0729 0.050 Uiso calc R 1 1 H H5A3 -0.4549 0.8184 0.9878 0.050 Uiso calc R 1 1 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 N1 0.0218(11) 0.0275(13) 0.0376(13) 0.0113(10) 0.0108(9) 0.0179(11) C2 0.0202(12) 0.0198(15) 0.0344(16) 0.0070(11) 0.0064(11) 0.0122(13) N3 0.0187(11) 0.0245(13) 0.0314(13) 0.0096(10) 0.0137(9) 0.0157(11) C4 0.0214(13) 0.0225(15) 0.0297(15) 0.0114(11) 0.0064(11) 0.0091(13) C5 0.0206(12) 0.0233(15) 0.0314(15) 0.0093(12) 0.0085(11) 0.0109(13) C6 0.0171(12) 0.0235(16) 0.0340(16) 0.0035(11) 0.0069(10) 0.0119(13) N21 0.0251(12) 0.0352(15) 0.0588(18) 0.0164(11) 0.0204(12) 0.0314(14) O41 0.0293(10) 0.0296(12) 0.0438(12) 0.0153(9) 0.0152(9) 0.0243(10) N61 0.0307(13) 0.0403(17) 0.0581(17) 0.0183(12) 0.0262(12) 0.0326(14) N1' 0.0210(11) 0.0245(13) 0.0383(13) 0.0128(10) 0.0118(10) 0.0156(11) C2' 0.0200(12) 0.0217(15) 0.0273(14) 0.0096(11) 0.0111(10) 0.0102(12) N3' 0.0210(11) 0.0240(13) 0.0320(13) 0.0114(9) 0.0092(9) 0.0134(11) C4' 0.0214(12) 0.0210(15) 0.0242(14) 0.0085(11) 0.0044(10) 0.0071(12) C5' 0.0236(13) 0.0220(15) 0.0236(14) 0.0062(11) 0.0077(10) 0.0111(12) C6' 0.0218(13) 0.0243(16) 0.0306(15) 0.0048(12) 0.0112(11) 0.0108(13) O21' 0.0263(9) 0.0272(11) 0.0409(12) 0.0149(8) 0.0155(8) 0.0209(10) N41' 0.0262(12) 0.0318(14) 0.0432(15) 0.0181(11) 0.0189(10) 0.0229(12) F51' 0.0297(8) 0.0269(9) 0.0378(9) 0.0081(7) 0.0098(6) 0.0209(8) O1A 0.0327(10) 0.0359(12) 0.0481(13) 0.0156(10) 0.0118(9) 0.0207(11) C2A 0.0278(14) 0.0300(16) 0.0332(17) 0.0060(12) 0.0083(12) 0.0082(14) N3A 0.0278(12) 0.0260(14) 0.0304(13) 0.0102(10) 0.0069(9) 0.0099(11) C4A 0.0367(16) 0.0302(17) 0.0450(19) 0.0083(14) 0.0034(13) 0.0154(16) C5A 0.0294(14) 0.0418(18) 0.0317(16) 0.0107(13) 0.0087(12) 0.0122(15) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C2 N1 C6 116.3(2) N1 C2 N21 119.8(2) N1 C2 N3 123.0(2) N21 C2 N3 117.1(2) C2 N3 C4 122.3(2) C2 N3 H3 119.5(17) C4 N3 H3 118.1(17) O41 C4 C5 127.1(2) O41 C4 N3 117.4(2) C5 C4 N3 115.5(2) C4 C5 C6 119.0(2) C4 C5 H5 120.5 C6 C5 H5 120.5 N61 C6 N1 114.4(2) N61 C6 C5 121.7(2) N1 C6 C5 123.8(2) C2 N21 H21A 121(2) C2 N21 H21B 115(2) H21A N21 H21B 122(3) C6 N61 H61A 121(2) C6 N61 H61B 122(2) H61A N61 H61B 116(3) C6' N1' C2' 121.8(2) C6' N1' H1' 119.1(19) C2' N1' H1' 119.0(19) O21' C2' N3' 121.0(2) O21' C2' N1' 119.3(2) N3' C2' N1' 119.8(2) C4' N3' C2' 119.8(2) N41' C4' N3' 118.3(2) N41' C4' C5' 121.9(2) N3' C4' C5' 119.8(2) C6' C5' F51' 121.5(2) C6' C5' C4' 120.0(2) F51' C5' C4' 118.5(2) C5' C6' N1' 118.7(2) C5' C6' H6' 120.6 N1' C6' H6' 120.6 C4' N41' H41A 119.6(19) C4' N41' H41B 120.1(19) H41A N41' H41B 120(3) O1A C2A N3A 125.6(3) O1A C2A H2A 117.2 N3A C2A H2A 117.2 C2A N3A C5A 122.6(2) C2A N3A C4A 120.4(3) C5A N3A C4A 117.0(2) N3A C4A H4A1 109.5 N3A C4A H4A2 109.5 H4A1 C4A H4A2 109.5 N3A C4A H4A3 109.5 H4A1 C4A H4A3 109.5 H4A2 C4A H4A3 109.5 N3A C5A H5A1 109.5 N3A C5A H5A2 109.5 H5A1 C5A H5A2 109.5 N3A C5A H5A3 109.5 H5A1 C5A H5A3 109.5 H5A2 C5A H5A3 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N1 C2 1.326(3) N1 C6 1.367(3) C2 N21 1.341(3) C2 N3 1.365(3) N3 C4 1.401(3) N3 H3 0.889(17) C4 O41 1.271(3) C4 C5 1.395(4) C5 C6 1.400(4) C5 H5 0.9500 C6 N61 1.352(3) N21 H21A 0.890(18) N21 H21B 0.883(17) N61 H61A 0.886(18) N61 H61B 0.887(18) N1' C6' 1.366(3) N1' C2' 1.370(3) N1' H1' 0.879(17) C2' O21' 1.262(3) C2' N3' 1.360(3) N3' C4' 1.346(3) C4' N41' 1.331(3) C4' C5' 1.427(4) C5' C6' 1.339(3) C5' F51' 1.366(3) C6' H6' 0.9500 N41' H41A 0.892(17) N41' H41B 0.889(17) O1A C2A 1.243(3) C2A N3A 1.332(3) C2A H2A 0.9500 N3A C5A 1.458(3) N3A C4A 1.469(3) C4A H4A1 0.9800 C4A H4A2 0.9800 C4A H4A3 0.9800 C5A H5A1 0.9800 C5A H5A2 0.9800 C5A H5A3 0.9800 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 N3 H3 N3' . 0.889(17) 2.063(18) 2.941(3) 170(3) N61 H61A O1A . 0.886(18) 2.077(19) 2.958(3) 173(3) N61 H61B O1A 2_567 0.887(18) 2.12(2) 2.988(3) 167(3) N21 H21A O21' . 0.890(18) 2.007(18) 2.898(3) 179(3) N1' H1' O21' 2_766 0.879(17) 1.872(18) 2.748(3) 174(3) N41' H41B O41 . 0.889(17) 2.016(18) 2.904(3) 177(3) N41' H41A O41 2_676 0.892(17) 1.97(2) 2.772(3) 148(3) 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 C6 N1 C2 N21 178.8(3) C6 N1 C2 N3 -1.6(4) N1 C2 N3 C4 2.1(4) N21 C2 N3 C4 -178.3(3) C2 N3 C4 O41 176.9(3) C2 N3 C4 C5 -1.3(4) O41 C4 C5 C6 -177.8(3) N3 C4 C5 C6 0.2(4) C2 N1 C6 N61 -177.4(3) C2 N1 C6 C5 0.6(4) C4 C5 C6 N61 177.9(3) C4 C5 C6 N1 0.1(4) C6' N1' C2' O21' -179.0(3) C6' N1' C2' N3' 0.6(4) O21' C2' N3' C4' 178.6(3) N1' C2' N3' C4' -1.0(4) C2' N3' C4' N41' 179.4(2) C2' N3' C4' C5' -0.5(4) N41' C4' C5' C6' -177.5(3) N3' C4' C5' C6' 2.3(4) N41' C4' C5' F51' 2.0(4) N3' C4' C5' F51' -178.2(2) F51' C5' C6' N1' 177.9(2) C4' C5' C6' N1' -2.6(4) C2' N1' C6' C5' 1.2(4) O1A C2A N3A C5A -1.0(4) O1A C2A N3A C4A 178.3(3) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 30654567 2 PubChem 139064075