#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:53:41 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176768 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/51/2105168.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_2105168 loop_ _publ_author_name 'Tutughamiarso, Maya' 'Egert, Ernst' _publ_section_title ; Cocrystals of 5-fluorocytosine. II. Coformers with variable hydrogen-bonding sites ; _journal_coeditor_code GP5053 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 444 _journal_page_last 452 _journal_paper_doi 10.1107/S0108768112029977 _journal_volume 68 _journal_year 2012 _chemical_formula_moiety 'C4 H4 F N3 O, C6 H7 N3 O3, C2 H6 O S' _chemical_formula_sum 'C12 H17 F N6 O5 S' _chemical_formula_weight 376.38 _chemical_name_systematic ? _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 96.700(8) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.4478(9) _cell_length_b 23.7171(16) _cell_length_c 7.2635(7) _cell_measurement_reflns_used 9551 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 25.86 _cell_measurement_theta_min 3.46 _cell_volume 1616.4(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 0.997 _diffrn_measured_fraction_theta_max 0.982 _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 0.1157 _diffrn_reflns_av_sigmaI/netI 0.0671 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 15378 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.73 _diffrn_reflns_theta_min 3.46 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.250 _exptl_absorpt_correction_T_max 0.9516 _exptl_absorpt_correction_T_min 0.9064 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'MULABS (Blessing, 1995; Spek, 2009)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.547 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 784 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.350 _refine_diff_density_min -0.344 _refine_ls_extinction_coef 0.013(2) _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 1.053 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 257 _refine_ls_number_reflns 3031 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.065 _refine_ls_R_factor_all 0.0600 _refine_ls_R_factor_gt 0.0453 _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^)+(0.0617P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1055 _refine_ls_wR_factor_ref 0.1123 _reflns_number_gt 2410 _reflns_number_total 3031 _reflns_threshold_expression I>2\s(I) _iucr_refine_instructions_details ; TITL mt39-13 in P2(1)/c CELL 0.71073 9.4478 23.7171 7.2635 90.000 96.700 90.000 ZERR 4.00 0.0009 0.0016 0.0007 0.000 0.008 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H F N O S UNIT 48 68 4 24 20 4 REM farbloses Plaettchen SIZE 0.4 0.2 0.2 ACTA 50 L.S. 20 BOND $H CONF FMAP 2 PLAN 10 TEMP -100 HFIX 43 -1.2 C5 C6' HFIX 137 -1.5 C63 EQIV_$1 -x+1, y-1/2, -z+3/2 EQIV_$2 x-1, -y+1/2, z+1/2 HTAB N1 N3' HTAB N3 O1A_$1 HTAB N61 O21' HTAB N1' O1A HTAB N41' O621_$2 HTAB N41' O21 WGHT 0.061700 EXTI 0.013009 FVAR 0.27028 0.94465 N1 4 0.59734 0.19712 0.74437 11.00000 0.01708 0.01288 = 0.02407 0.00033 0.00621 0.00076 H1 2 0.56693 0.23225 0.76392 11.00000 0.03706 C2 1 0.51525 0.15203 0.78635 11.00000 0.01943 0.01521 = 0.02253 -0.00128 0.00284 -0.00127 N3 4 0.57290 0.09962 0.76269 11.00000 0.02124 0.01254 = 0.03178 -0.00141 0.00727 -0.00146 H3 2 0.51926 0.07075 0.79083 11.00000 0.03384 C4 1 0.70845 0.08978 0.70846 11.00000 0.02160 0.01513 = 0.02878 -0.00230 0.00551 -0.00022 C5 1 0.78688 0.13904 0.66466 11.00000 0.01880 0.01634 = 0.02743 -0.00256 0.00629 -0.00031 C6 1 0.73057 0.19125 0.68534 11.00000 0.01766 0.01595 = 0.01812 -0.00040 0.00310 -0.00099 O21 5 0.39637 0.15835 0.83826 11.00000 0.01863 0.01910 = 0.03804 0.00065 0.01030 -0.00051 O41 5 0.75244 0.04058 0.69998 11.00000 0.03099 0.01275 = 0.06013 -0.00256 0.01801 0.00134 N61 4 0.79417 0.24263 0.65525 11.00000 0.01787 0.01356 = 0.02786 -0.00059 0.00652 0.00100 H61 2 0.74189 0.27290 0.66596 11.00000 0.03106 C62 1 0.93026 0.25058 0.60827 11.00000 0.01850 0.01954 = 0.02226 0.00091 0.00556 -0.00139 C63 1 0.97346 0.31148 0.59509 11.00000 0.02105 0.01892 = 0.03260 0.00312 0.00769 -0.00223 O621 5 1.01090 0.21157 0.58194 11.00000 0.02453 0.01881 = 0.05583 -0.00079 0.01961 0.00227 N1' 4 0.49640 0.40517 0.75725 11.00000 0.02235 0.01285 = 0.03195 -0.00043 0.00829 0.00038 H1' 2 0.54466 0.43474 0.71190 11.00000 0.04148 C2' 1 0.54889 0.35137 0.73938 11.00000 0.01960 0.01474 = 0.02248 -0.00106 0.00310 0.00109 N3' 4 0.47484 0.30652 0.79576 11.00000 0.01891 0.01352 = 0.02526 0.00018 0.00655 0.00223 C4' 1 0.35048 0.31435 0.86584 11.00000 0.01826 0.01532 = 0.01994 -0.00165 -0.00009 0.00151 C5' 1 0.29676 0.37054 0.87968 11.00000 0.01603 0.01760 = 0.02686 -0.00451 0.00414 0.00259 C6' 1 0.37030 0.41491 0.82628 11.00000 0.02236 0.01384 = 0.03024 -0.00417 0.00329 0.00230 O21' 5 0.66438 0.34530 0.67323 11.00000 0.02249 0.01745 = 0.03617 0.00005 0.01180 0.00057 N41' 4 0.27940 0.27032 0.92154 11.00000 0.01926 0.01541 = 0.03836 -0.00070 0.01079 0.00156 H41C 2 0.19511 0.27712 0.97430 11.00000 0.04216 H41D 2 0.31764 0.23685 0.90278 11.00000 0.03315 F51' 3 0.16909 0.37693 0.94694 11.00000 0.01977 0.02056 = 0.05123 -0.00742 0.01443 0.00031 SAME S1A' O1A > C2A PART 1 S1A 6 0.78134 0.52065 0.77666 21.00000 0.02971 0.02076 = 0.03544 -0.00695 0.01540 -0.00420 PART 0 O1A 5 0.62937 0.50776 0.69519 11.00000 0.02246 0.01773 = 0.08245 0.00257 0.01667 -0.00040 C1A 1 0.85602 0.56068 0.60426 11.00000 0.03045 0.02882 = 0.06843 0.01442 0.01945 -0.00015 AFIX 33 PART 1 H1A1 2 0.81291 0.59831 0.59585 21.00000 -1.50000 H1A2 2 0.83708 0.54162 0.48422 21.00000 -1.50000 H1A3 2 0.95917 0.56414 0.63788 21.00000 -1.50000 PART 2 H1A4 2 0.79876 0.58544 0.51685 -21.00000 -1.50000 H1A5 2 0.95064 0.55564 0.56393 -21.00000 -1.50000 H1A6 2 0.86575 0.57769 0.72805 -21.00000 -1.50000 AFIX 0 PART 0 C2A 1 0.87917 0.45750 0.75656 11.00000 0.03124 0.03260 = 0.05920 0.00970 0.00880 0.00704 AFIX 33 PART 1 H2A1 2 0.85080 0.42951 0.84448 21.00000 -1.50000 H2A2 2 0.98131 0.46533 0.78402 21.00000 -1.50000 H2A3 2 0.85943 0.44280 0.63007 21.00000 -1.50000 PART 2 H2A4 2 0.83685 0.41989 0.76172 -21.00000 -1.50000 H2A5 2 0.88872 0.47449 0.88038 -21.00000 -1.50000 H2A6 2 0.97342 0.45438 0.71362 -21.00000 -1.50000 AFIX 0 S1A' 6 0.77521 0.49765 0.61104 -21.00000 0.06679 PART 0 HKLF 4 END ; _cod_data_source_file gp5053.cif _cod_data_source_block III _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2105168 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 _atom_site_disorder_assembly _atom_site_disorder_group N N1 0.59734(17) 0.19712(7) 0.7444(2) 0.0177(4) Uani d . 1 1 . . H H1 0.567(3) 0.2323(12) 0.764(4) 0.037(7) Uiso d . 1 1 . . C C2 0.5152(2) 0.15203(8) 0.7863(3) 0.0190(4) Uani d . 1 1 . . N N3 0.57290(19) 0.09962(7) 0.7627(2) 0.0215(4) Uani d . 1 1 . . H H3 0.519(3) 0.0707(12) 0.791(3) 0.034(7) Uiso d . 1 1 . . C C4 0.7085(2) 0.08978(9) 0.7085(3) 0.0216(4) Uani d . 1 1 . . C C5 0.7869(2) 0.13904(9) 0.6647(3) 0.0206(4) Uani d . 1 1 . . H H5 0.8775 0.1352 0.6215 0.025 Uiso calc R 1 1 . . C C6 0.7306(2) 0.19125(8) 0.6853(2) 0.0172(4) Uani d . 1 1 . . O O21 0.39637(15) 0.15835(6) 0.8383(2) 0.0247(3) Uani d . 1 1 . . O O41 0.75244(17) 0.04058(6) 0.7000(2) 0.0336(4) Uani d . 1 1 . . N N61 0.79417(18) 0.24263(7) 0.6552(2) 0.0195(4) Uani d . 1 1 . . H H61 0.742(3) 0.2729(12) 0.666(3) 0.031(7) Uiso d . 1 1 . . C C62 0.9303(2) 0.25058(8) 0.6083(3) 0.0199(4) Uani d . 1 1 . . C C63 0.9735(2) 0.31148(9) 0.5951(3) 0.0238(4) Uani d . 1 1 . . H H63A 1.0017 0.3264 0.7198 0.036 Uiso calc R 1 1 . . H H63B 0.8929 0.3334 0.5352 0.036 Uiso calc R 1 1 . . H H63C 1.0539 0.3143 0.5217 0.036 Uiso calc R 1 1 . . O O621 1.01090(16) 0.21157(7) 0.5819(2) 0.0319(4) Uani d . 1 1 . . N N1' 0.49640(18) 0.40516(7) 0.7573(2) 0.0220(4) Uani d . 1 1 . . H H1' 0.545(3) 0.4347(13) 0.712(4) 0.041(7) Uiso d . 1 1 . . C C2' 0.5489(2) 0.35137(8) 0.7394(3) 0.0189(4) Uani d . 1 1 . . N N3' 0.47484(17) 0.30652(7) 0.7958(2) 0.0189(4) Uani d . 1 1 . . C C4' 0.3505(2) 0.31435(8) 0.8658(2) 0.0180(4) Uani d . 1 1 . . C C5' 0.2968(2) 0.37054(8) 0.8797(3) 0.0200(4) Uani d . 1 1 . . C C6' 0.3703(2) 0.41491(9) 0.8263(3) 0.0221(4) Uani d . 1 1 . . H H6' 0.3354 0.4522 0.8363 0.027 Uiso calc R 1 1 . . O O21' 0.66438(15) 0.34530(6) 0.6732(2) 0.0247(3) Uani d . 1 1 . . N N41' 0.27940(19) 0.27032(8) 0.9215(3) 0.0238(4) Uani d . 1 1 . . H H41C 0.195(3) 0.2771(12) 0.974(4) 0.042(7) Uiso d . 1 1 . . H H41D 0.318(3) 0.2369(12) 0.903(3) 0.033(7) Uiso d . 1 1 . . F F51' 0.16909(12) 0.37693(5) 0.94694(18) 0.0297(3) Uani d . 1 1 . . S S1A 0.78134(6) 0.52065(3) 0.77666(8) 0.0277(2) Uani d PD 0.945(3) 1 A 1 O O1A 0.62937(17) 0.50776(7) 0.6952(3) 0.0400(5) Uani d D 1 1 . . C C1A 0.8560(3) 0.56068(11) 0.6043(4) 0.0415(6) Uani d D 1 1 . . H H1A1 0.8129 0.5983 0.5959 0.062 Uiso calc PR 0.945(3) 1 A 1 H H1A2 0.8371 0.5416 0.4842 0.062 Uiso calc PR 0.945(3) 1 A 1 H H1A3 0.9592 0.5641 0.6379 0.062 Uiso calc PR 0.945(3) 1 A 1 H H1A4 0.7988 0.5854 0.5169 0.062 Uiso d PR 0.055(3) 1 A 2 H H1A5 0.9506 0.5556 0.5639 0.062 Uiso d PR 0.055(3) 1 A 2 H H1A6 0.8658 0.5777 0.7281 0.062 Uiso d PR 0.055(3) 1 A 2 C C2A 0.8792(3) 0.45750(11) 0.7566(4) 0.0407(6) Uani d D 1 1 . . H H2A1 0.8508 0.4295 0.8445 0.061 Uiso calc PR 0.945(3) 1 A 1 H H2A2 0.9813 0.4653 0.7840 0.061 Uiso calc PR 0.945(3) 1 A 1 H H2A3 0.8594 0.4428 0.6301 0.061 Uiso calc PR 0.945(3) 1 A 1 H H2A4 0.8369 0.4199 0.7617 0.061 Uiso d PR 0.055(3) 1 A 2 H H2A5 0.8887 0.4745 0.8804 0.061 Uiso d PR 0.055(3) 1 A 2 H H2A6 0.9734 0.4544 0.7136 0.061 Uiso d PR 0.055(3) 1 A 2 S S1A' 0.7752(14) 0.4977(6) 0.611(2) 0.067(6) Uiso d PD 0.055(3) 1 A 2 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 0.0171(8) 0.0129(9) 0.0241(8) 0.0008(7) 0.0062(6) 0.0003(6) C2 0.0194(10) 0.0152(10) 0.0225(9) -0.0013(8) 0.0028(8) -0.0013(7) N3 0.0212(8) 0.0125(8) 0.0318(9) -0.0015(7) 0.0073(7) -0.0014(7) C4 0.0216(10) 0.0151(11) 0.0288(11) -0.0002(8) 0.0055(8) -0.0023(8) C5 0.0188(9) 0.0163(10) 0.0274(10) -0.0003(8) 0.0063(8) -0.0026(8) C6 0.0177(9) 0.0159(10) 0.0181(9) -0.0010(8) 0.0031(7) -0.0004(7) O21 0.0186(7) 0.0191(8) 0.0380(8) -0.0005(6) 0.0103(6) 0.0006(6) O41 0.0310(8) 0.0127(8) 0.0601(10) 0.0013(7) 0.0180(7) -0.0026(7) N61 0.0179(8) 0.0136(9) 0.0279(8) 0.0010(7) 0.0065(7) -0.0006(7) C62 0.0185(9) 0.0195(10) 0.0223(9) -0.0014(8) 0.0056(7) 0.0009(8) C63 0.0211(10) 0.0189(11) 0.0326(11) -0.0022(8) 0.0077(8) 0.0031(8) O621 0.0245(8) 0.0188(8) 0.0558(10) 0.0023(6) 0.0196(7) -0.0008(7) N1' 0.0223(9) 0.0129(9) 0.0319(9) 0.0004(7) 0.0083(7) -0.0004(7) C2' 0.0196(9) 0.0147(10) 0.0225(9) 0.0011(8) 0.0031(8) -0.0011(7) N3' 0.0189(8) 0.0135(8) 0.0253(8) 0.0022(7) 0.0066(6) 0.0002(6) C4' 0.0183(9) 0.0153(10) 0.0199(9) 0.0015(8) -0.0001(7) -0.0016(7) C5' 0.0160(9) 0.0176(11) 0.0269(10) 0.0026(8) 0.0041(7) -0.0045(8) C6' 0.0224(10) 0.0138(10) 0.0302(11) 0.0023(8) 0.0033(8) -0.0042(8) O21' 0.0225(7) 0.0174(8) 0.0362(8) 0.0006(6) 0.0118(6) 0.0001(6) N41' 0.0193(9) 0.0154(9) 0.0384(10) 0.0016(7) 0.0108(7) -0.0007(7) F51' 0.0198(6) 0.0206(7) 0.0512(8) 0.0003(5) 0.0144(5) -0.0074(5) S1A 0.0297(3) 0.0208(3) 0.0354(3) -0.0042(2) 0.0154(2) -0.0069(2) O1A 0.0225(8) 0.0177(8) 0.0824(13) -0.0004(7) 0.0167(8) 0.0026(8) C1A 0.0305(12) 0.0288(13) 0.0684(17) -0.0001(10) 0.0194(12) 0.0144(12) C2A 0.0312(12) 0.0326(14) 0.0592(16) 0.0070(11) 0.0088(11) 0.0097(12) 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' S S 0.1246 0.1234 '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 123.19(17) C2 N1 H1 119.1(17) C6 N1 H1 117.5(18) O21 C2 N3 122.36(18) O21 C2 N1 121.98(18) N3 C2 N1 115.64(17) C2 N3 C4 124.97(18) C2 N3 H3 115.0(17) C4 N3 H3 120.0(17) O41 C4 N3 119.46(18) O41 C4 C5 124.59(19) N3 C4 C5 115.94(18) C6 C5 C4 119.72(18) C6 C5 H5 120.1 C4 C5 H5 120.1 C5 C6 N1 120.43(18) C5 C6 N61 126.79(18) N1 C6 N61 112.77(17) C62 N61 C6 126.27(17) C62 N61 H61 117.3(17) C6 N61 H61 116.4(17) O621 C62 N61 123.24(19) O621 C62 C63 122.33(18) N61 C62 C63 114.42(17) C62 C63 H63A 109.5 C62 C63 H63B 109.5 H63A C63 H63B 109.5 C62 C63 H63C 109.5 H63A C63 H63C 109.5 H63B C63 H63C 109.5 C6' N1' C2' 121.97(18) C6' N1' H1' 119.6(18) C2' N1' H1' 118.3(18) O21' C2' N3' 121.83(18) O21' C2' N1' 118.78(18) N3' C2' N1' 119.39(17) C4' N3' C2' 120.48(16) N41' C4' N3' 120.02(18) N41' C4' C5' 120.87(18) N3' C4' C5' 119.11(17) C6' C5' F51' 121.75(18) C6' C5' C4' 120.58(18) F51' C5' C4' 117.67(17) C5' C6' N1' 118.45(18) C5' C6' H6' 120.8 N1' C6' H6' 120.8 C4' N41' H41C 118.2(18) C4' N41' H41D 115.2(17) H41C N41' H41D 127(2) O1A S1A C2A 106.00(11) O1A S1A C1A 105.51(12) C2A S1A C1A 97.99(12) O1A S1A H1A6 123.2 C2A S1A H1A6 114.2 O1A S1A H2A5 123.9 C1A S1A H2A5 114.2 H1A6 S1A H2A5 111.5 S1A O1A S1A' 50.0(5) S1A' C1A H1A1 128.6 S1A C1A H1A1 109.5 S1A' C1A H1A2 65.1 S1A C1A H1A2 109.5 H1A1 C1A H1A2 109.5 S1A' C1A H1A3 120.6 S1A C1A H1A3 109.5 H1A1 C1A H1A3 109.5 H1A2 C1A H1A3 109.5 S1A' C1A H1A4 109.5 S1A C1A H1A4 122.7 H1A2 C1A H1A4 70.8 H1A3 C1A H1A4 124.7 S1A' C1A H1A5 109.5 S1A C1A H1A5 126.5 H1A1 C1A H1A5 118.6 H1A2 C1A H1A5 75.9 H1A4 C1A H1A5 109.5 S1A' C1A H1A6 109.5 S1A C1A H1A6 65.0 H1A1 C1A H1A6 71.1 H1A2 C1A H1A6 173.8 H1A3 C1A H1A6 75.7 H1A4 C1A H1A6 109.5 H1A5 C1A H1A6 109.5 S1A' C2A H2A1 128.2 S1A C2A H2A1 109.5 S1A' C2A H2A2 121.1 S1A C2A H2A2 109.5 H2A1 C2A H2A2 109.5 S1A' C2A H2A3 64.7 S1A C2A H2A3 109.5 H2A1 C2A H2A3 109.5 H2A2 C2A H2A3 109.5 S1A' C2A H2A4 109.5 S1A C2A H2A4 123.1 H2A2 C2A H2A4 124.1 H2A3 C2A H2A4 71.2 S1A' C2A H2A5 109.5 S1A C2A H2A5 64.6 H2A1 C2A H2A5 71.5 H2A2 C2A H2A5 75.7 H2A3 C2A H2A5 173.5 H2A4 C2A H2A5 109.5 S1A' C2A H2A6 109.5 S1A C2A H2A6 126.2 H2A1 C2A H2A6 118.9 H2A3 C2A H2A6 75.8 H2A4 C2A H2A6 109.5 H2A5 C2A H2A6 109.5 O1A S1A' C2A 108.5(8) O1A S1A' C1A 107.1(8) C2A S1A' C1A 107.0(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N1 C2 1.376(3) N1 C6 1.383(2) N1 H1 0.90(3) C2 O21 1.235(2) C2 N3 1.376(3) N3 C4 1.403(3) N3 H3 0.89(3) C4 O41 1.243(3) C4 C5 1.439(3) C5 C6 1.363(3) C5 H5 0.9500 C6 N61 1.387(3) N61 C62 1.381(2) N61 H61 0.88(3) C62 O621 1.228(3) C62 C63 1.507(3) C63 H63A 0.9800 C63 H63B 0.9800 C63 H63C 0.9800 N1' C6' 1.365(3) N1' C2' 1.381(3) N1' H1' 0.92(3) C2' O21' 1.251(2) C2' N3' 1.362(3) N3' C4' 1.347(2) C4' N41' 1.330(3) C4' C5' 1.434(3) C5' C6' 1.343(3) C5' F51' 1.362(2) C6' H6' 0.9500 N41' H41C 0.94(3) N41' H41D 0.89(3) S1A O1A 1.5189(18) S1A C2A 1.775(3) S1A C1A 1.781(2) S1A H1A6 1.6299 S1A H2A5 1.6177 O1A S1A' 1.589(13) C1A S1A' 1.682(14) C1A H1A1 0.9800 C1A H1A2 0.9800 C1A H1A3 0.9800 C1A H1A4 0.9800 C1A H1A5 0.9800 C1A H1A6 0.9800 C2A S1A' 1.657(13) C2A H2A1 0.9800 C2A H2A2 0.9800 C2A H2A3 0.9800 C2A H2A4 0.9800 C2A H2A5 0.9800 C2A H2A6 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 N1 H1 N3' . 0.90(3) 1.99(3) 2.883(2) 173(3) N3 H3 O1A 2_646 0.89(3) 2.06(3) 2.938(2) 168(2) N61 H61 O21' . 0.88(3) 1.87(3) 2.736(2) 168(2) N1' H1' O1A . 0.92(3) 1.92(3) 2.799(2) 160(3) N41' H41C O621 4_466 0.94(3) 2.01(3) 2.944(2) 177(3) N41' H41D O21 . 0.89(3) 2.08(3) 2.966(2) 175(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 C6 N1 C2 O21 -179.77(17) C6 N1 C2 N3 -1.2(3) O21 C2 N3 C4 -178.39(18) N1 C2 N3 C4 3.0(3) C2 N3 C4 O41 176.57(19) C2 N3 C4 C5 -3.9(3) O41 C4 C5 C6 -177.6(2) N3 C4 C5 C6 2.9(3) C4 C5 C6 N1 -1.4(3) C4 C5 C6 N61 177.70(18) C2 N1 C6 C5 0.5(3) C2 N1 C6 N61 -178.73(16) C5 C6 N61 C62 -3.8(3) N1 C6 N61 C62 175.31(17) C6 N61 C62 O621 2.3(3) C6 N61 C62 C63 -176.68(17) C6' N1' C2' O21' 179.23(17) C6' N1' C2' N3' -1.5(3) O21' C2' N3' C4' -179.76(17) N1' C2' N3' C4' 1.0(3) C2' N3' C4' N41' -179.60(17) C2' N3' C4' C5' 0.2(3) N41' C4' C5' C6' 178.80(19) N3' C4' C5' C6' -1.0(3) N41' C4' C5' F51' -1.7(3) N3' C4' C5' F51' 178.45(16) F51' C5' C6' N1' -178.89(17) C4' C5' C6' N1' 0.6(3) C2' N1' C6' C5' 0.7(3) C2A S1A O1A S1A' -50.9(6) C1A S1A O1A S1A' 52.4(6) O1A S1A C1A S1A' -54.9(6) C2A S1A C1A S1A' 54.2(6) O1A S1A C2A S1A' 53.8(6) C1A S1A C2A S1A' -54.9(6) S1A O1A S1A' C2A 57.4(6) S1A O1A S1A' C1A -57.8(6) S1A C2A S1A' O1A -51.4(6) S1A C2A S1A' C1A 63.8(7) S1A C1A S1A' O1A 52.0(6) S1A C1A S1A' C2A -64.2(7)