#------------------------------------------------------------------------------ #$Date: 2012-09-06 16:55:08 +0300 (Thu, 06 Sep 2012) $ #$Revision: 65855 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/51/2105165.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_2105165 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_volume 68 _journal_year 2012 _chemical_formula_moiety 'C4 H4 F N3 O, C8 H11 N5 O3' _chemical_formula_sum 'C12 H15 F N8 O4' _chemical_formula_weight 354.32 _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 98.155(6) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.0859(5) _cell_length_b 9.0414(5) _cell_length_c 22.8754(16) _cell_measurement_reflns_used 9824 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 26.04 _cell_measurement_theta_min 3.6 _cell_volume 1450.73(17) _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 0.998 _diffrn_measured_fraction_theta_max 0.989 _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 0.0733 _diffrn_reflns_av_sigmaI/netI 0.0472 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 11519 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.68 _diffrn_reflns_theta_min 3.52 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.134 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.622 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 736 _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.60 _exptl_crystal_size_min 0.40 _refine_diff_density_max 0.341 _refine_diff_density_min -0.330 _refine_ls_extinction_coef 0.020(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 0.950 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 252 _refine_ls_number_reflns 2718 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 0.950 _refine_ls_R_factor_all 0.0484 _refine_ls_R_factor_gt 0.0391 _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^)+(0.0688P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0950 _refine_ls_wR_factor_ref 0.0983 _reflns_number_gt 2202 _reflns_number_total 2718 _reflns_threshold_expression I>2\s(I) _iucr_refine_instructions_details ; TITL mt87-4 in P2(1)/c CELL 0.71073 7.0859 9.0414 22.8754 90.000 98.155 90.000 ZERR 4.00 0.0005 0.0005 0.0016 0.000 0.006 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H F N O UNIT 48 60 4 32 16 REM farbloser Block SIZE 0.4 0.6 0.6 ACTA 50 L.S. 10 BOND $H CONF FMAP 2 PLAN 10 EQIV_$1 -x+1, -y+2, -z+1 EQIV_$2 x, y+1, z EQIV_$3 x, -y+3/2, z+1/2 HTAB N1 N3' HTAB N21 N3_$1 HTAB N21 O21' HTAB O95 N7_$2 HTAB O95 O61_$2 HTAB N1' O92_$3 HTAB N41' O61 TEMP -100 DFIX 0.88 0.02 N1 H1 N41' H41A WGHT 0.068800 EXTI 0.019610 FVAR 0.39296 N1 4 0.316145 0.638472 0.464918 11.00000 0.02288 0.01696 = 0.01819 0.00042 0.00518 -0.00249 H1 2 0.281642 0.582047 0.493779 11.00000 0.02846 C2 1 0.387698 0.778728 0.475747 11.00000 0.01973 0.01766 = 0.02065 -0.00278 0.00327 -0.00084 N21 4 0.402499 0.824582 0.531672 11.00000 0.04254 0.02318 = 0.01652 -0.00295 0.00721 -0.01160 H21A 2 0.375009 0.764484 0.559600 11.00000 0.03317 H21B 2 0.446752 0.913220 0.540159 11.00000 0.03929 N3 4 0.436743 0.867349 0.433840 11.00000 0.02367 0.01700 = 0.01706 -0.00089 0.00305 -0.00151 C4 1 0.405570 0.803858 0.379511 11.00000 0.01628 0.01876 = 0.01847 -0.00006 0.00336 0.00256 C5 1 0.333105 0.665181 0.364665 11.00000 0.01899 0.01743 = 0.01950 -0.00231 0.00261 0.00204 C6 1 0.280907 0.573010 0.409521 11.00000 0.01857 0.01604 = 0.02199 -0.00280 0.00235 0.00198 O61 5 0.206692 0.448563 0.403117 11.00000 0.03613 0.01728 = 0.02576 -0.00359 0.00664 -0.00599 N7 4 0.316574 0.640760 0.304312 11.00000 0.02766 0.02050 = 0.01887 -0.00259 0.00367 0.00222 C8 1 0.379424 0.762913 0.283663 11.00000 0.02717 0.02209 = 0.01573 -0.00153 0.00417 0.00464 AFIX 43 H8 2 0.385120 0.778986 0.242909 11.00000 -1.20000 AFIX 0 N9 4 0.436737 0.866339 0.326758 11.00000 0.02274 0.01683 = 0.01670 0.00083 0.00499 0.00163 C91 1 0.499759 1.014389 0.314081 11.00000 0.02175 0.01926 = 0.02110 0.00342 0.00592 0.00039 AFIX 23 H91A 2 0.563512 1.060470 0.350928 11.00000 -1.20000 H91B 2 0.593380 1.008507 0.285892 11.00000 -1.20000 AFIX 0 O92 5 0.344574 1.102310 0.289937 11.00000 0.02748 0.02050 = 0.01775 0.00103 0.00506 0.00508 C93 1 0.234761 1.153853 0.334202 11.00000 0.03262 0.03062 = 0.02014 -0.00480 0.00723 0.00883 AFIX 23 H93A 2 0.310946 1.224962 0.360731 11.00000 -1.20000 H93B 2 0.200966 1.069463 0.358273 11.00000 -1.20000 AFIX 0 C94 1 0.056811 1.227467 0.304549 11.00000 0.03022 0.03262 = 0.03194 -0.00868 0.00160 0.00674 AFIX 23 H94A 2 -0.016169 1.155626 0.277553 11.00000 -1.20000 H94B 2 -0.023171 1.255063 0.334984 11.00000 -1.20000 AFIX 0 O95 5 0.091302 1.355723 0.271952 11.00000 0.05186 0.02311 = 0.03319 -0.01036 -0.00897 0.00782 AFIX 147 H95 2 0.152135 1.417771 0.294601 11.00000 -1.20000 AFIX 0 N1' 4 0.209021 0.407733 0.658525 11.00000 0.02631 0.03255 = 0.02155 0.00446 0.00480 0.00061 H1' 2 0.231819 0.436767 0.695445 11.00000 0.04432 C2' 1 0.248312 0.498813 0.613125 11.00000 0.02078 0.02770 = 0.02334 0.00377 0.00519 0.00291 O21' 5 0.312304 0.624671 0.624750 11.00000 0.03670 0.02904 = 0.02521 -0.00118 0.00716 -0.00388 N3' 4 0.216146 0.445786 0.556915 11.00000 0.02394 0.02461 = 0.02151 0.00273 0.00540 0.00221 C4' 1 0.147716 0.309244 0.546153 11.00000 0.01839 0.02573 = 0.02681 0.00318 0.00507 0.00363 N41' 4 0.113622 0.259844 0.490886 11.00000 0.03734 0.02511 = 0.02610 0.00064 0.00662 -0.00458 H41A 2 0.138461 0.319459 0.460953 11.00000 0.04984 H41B 2 0.068134 0.169103 0.481728 11.00000 0.04865 C5' 1 0.111086 0.217744 0.593886 11.00000 0.02317 0.02232 = 0.03276 0.00507 0.00643 0.00040 F51' 3 0.044373 0.078219 0.581083 11.00000 0.04937 0.02702 = 0.04096 0.00474 0.01124 -0.00907 C6' 1 0.141240 0.267704 0.649193 11.00000 0.02167 0.03109 = 0.02829 0.01126 0.00617 0.00367 AFIX 43 H6' 2 0.116144 0.207308 0.681191 11.00000 -1.20000 HKLF 4 REM mt87-4 in P2(1)/c REM R1 = 0.0391 for 2202 Fo > 4sig(Fo) and 0.0484 for all 2718 data REM 252 parameters refined using 2 restraints END ; _[local]_cod_data_source_file gp5052.cif _[local]_cod_data_source_block VII _[local]_cod_cif_authors_sg_H-M 'P 21/c' _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_cell_volume 1450.73(16) _cod_database_code 2105165 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 N N1 0.31615(16) 0.63847(13) 0.46492(6) 0.0191(3) Uani d D 1 1 H H1 0.282(2) 0.5820(19) 0.4938(8) 0.028(5) Uiso d D 1 1 C C2 0.38770(19) 0.77873(16) 0.47575(6) 0.0193(3) Uani d . 1 1 N N21 0.4025(2) 0.82458(17) 0.53167(6) 0.0271(3) Uani d . 1 1 H H21A 0.375(3) 0.764(2) 0.5596(9) 0.033(5) Uiso d . 1 1 H H21B 0.447(3) 0.913(2) 0.5402(10) 0.039(5) Uiso d . 1 1 N N3 0.43674(16) 0.86735(13) 0.43384(5) 0.0192(3) Uani d . 1 1 C C4 0.40557(18) 0.80386(16) 0.37951(6) 0.0178(3) Uani d . 1 1 C C5 0.33311(19) 0.66518(16) 0.36467(6) 0.0186(3) Uani d . 1 1 C C6 0.28091(19) 0.57301(15) 0.40952(7) 0.0189(3) Uani d . 1 1 O O61 0.20669(15) 0.44856(11) 0.40312(5) 0.0262(3) Uani d . 1 1 N N7 0.31657(17) 0.64076(14) 0.30431(5) 0.0223(3) Uani d . 1 1 C C8 0.3794(2) 0.76291(16) 0.28366(7) 0.0216(3) Uani d . 1 1 H H8 0.3851 0.7790 0.2429 0.026 Uiso calc R 1 1 N N9 0.43674(16) 0.86634(13) 0.32676(5) 0.0185(3) Uani d . 1 1 C C91 0.49976(19) 1.01439(16) 0.31408(7) 0.0204(3) Uani d . 1 1 H H91A 0.5635 1.0605 0.3509 0.025 Uiso calc R 1 1 H H91B 0.5934 1.0085 0.2859 0.025 Uiso calc R 1 1 O O92 0.34457(14) 1.10231(11) 0.28994(4) 0.0217(3) Uani d . 1 1 C C93 0.2348(2) 1.15385(18) 0.33420(7) 0.0275(4) Uani d . 1 1 H H93A 0.3109 1.2250 0.3607 0.033 Uiso calc R 1 1 H H93B 0.2010 1.0695 0.3583 0.033 Uiso calc R 1 1 C C94 0.0568(2) 1.22747(19) 0.30455(8) 0.0319(4) Uani d . 1 1 H H94A -0.0162 1.1556 0.2776 0.038 Uiso calc R 1 1 H H94B -0.0232 1.2551 0.3350 0.038 Uiso calc R 1 1 O O95 0.09130(19) 1.35572(13) 0.27195(6) 0.0375(3) Uani d . 1 1 H H95 0.1521 1.4178 0.2946 0.045 Uiso calc R 1 1 N N1' 0.20902(18) 0.40773(16) 0.65852(6) 0.0267(3) Uani d . 1 1 H H1' 0.232(3) 0.437(2) 0.6954(11) 0.044(6) Uiso d . 1 1 C C2' 0.2483(2) 0.49881(18) 0.61312(7) 0.0237(3) Uani d . 1 1 O O21' 0.31230(16) 0.62467(13) 0.62475(5) 0.0300(3) Uani d . 1 1 N N3' 0.21615(17) 0.44579(14) 0.55692(6) 0.0231(3) Uani d . 1 1 C C4' 0.14772(19) 0.30924(18) 0.54615(7) 0.0235(3) Uani d . 1 1 N N41' 0.1136(2) 0.25984(17) 0.49089(6) 0.0293(3) Uani d D 1 1 H H41A 0.138(3) 0.319(2) 0.4610(9) 0.050(6) Uiso d D 1 1 H H41B 0.068(3) 0.169(3) 0.4817(10) 0.049(6) Uiso d . 1 1 C C5' 0.1111(2) 0.21774(18) 0.59389(8) 0.0258(4) Uani d . 1 1 F F51' 0.04437(15) 0.07822(11) 0.58108(5) 0.0387(3) Uani d . 1 1 C C6' 0.1412(2) 0.26770(18) 0.64919(7) 0.0268(4) Uani d . 1 1 H H6' 0.1161 0.2073 0.6812 0.032 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 0.0229(6) 0.0170(6) 0.0182(6) -0.0025(5) 0.0052(5) 0.0004(5) C2 0.0197(6) 0.0177(7) 0.0207(8) -0.0008(5) 0.0033(5) -0.0028(6) N21 0.0425(8) 0.0232(7) 0.0165(7) -0.0116(6) 0.0072(6) -0.0029(6) N3 0.0237(6) 0.0170(6) 0.0171(6) -0.0015(5) 0.0030(5) -0.0009(5) C4 0.0163(6) 0.0188(7) 0.0185(7) 0.0026(5) 0.0034(5) -0.0001(6) C5 0.0190(6) 0.0174(7) 0.0195(8) 0.0020(5) 0.0026(5) -0.0023(6) C6 0.0186(6) 0.0160(7) 0.0220(7) 0.0020(5) 0.0023(5) -0.0028(6) O61 0.0361(6) 0.0173(6) 0.0258(6) -0.0060(4) 0.0066(4) -0.0036(4) N7 0.0277(6) 0.0205(7) 0.0189(7) 0.0022(5) 0.0037(5) -0.0026(5) C8 0.0272(7) 0.0221(8) 0.0157(7) 0.0046(6) 0.0042(6) -0.0015(6) N9 0.0227(6) 0.0168(6) 0.0167(6) 0.0016(5) 0.0050(5) 0.0008(5) C91 0.0217(7) 0.0193(7) 0.0211(7) 0.0004(5) 0.0059(5) 0.0034(6) O92 0.0275(5) 0.0205(6) 0.0178(5) 0.0051(4) 0.0051(4) 0.0010(4) C93 0.0326(8) 0.0306(9) 0.0201(8) 0.0088(7) 0.0072(6) -0.0048(7) C94 0.0302(8) 0.0326(9) 0.0319(9) 0.0067(7) 0.0016(7) -0.0087(7) O95 0.0519(7) 0.0231(6) 0.0332(7) 0.0078(5) -0.0090(5) -0.0104(5) N1' 0.0263(6) 0.0326(8) 0.0215(7) 0.0006(5) 0.0048(5) 0.0045(6) C2' 0.0208(7) 0.0277(8) 0.0233(8) 0.0029(6) 0.0052(6) 0.0038(6) O21' 0.0367(6) 0.0290(6) 0.0252(6) -0.0039(5) 0.0072(5) -0.0012(5) N3' 0.0239(6) 0.0246(7) 0.0215(7) 0.0022(5) 0.0054(5) 0.0027(5) C4' 0.0184(7) 0.0257(8) 0.0268(8) 0.0036(6) 0.0051(6) 0.0032(6) N41' 0.0373(7) 0.0251(8) 0.0261(8) -0.0046(6) 0.0066(6) 0.0006(6) C5' 0.0232(7) 0.0223(8) 0.0328(9) 0.0004(6) 0.0064(6) 0.0051(7) F51' 0.0494(6) 0.0270(5) 0.0410(6) -0.0091(4) 0.0112(5) 0.0047(4) C6' 0.0217(7) 0.0311(9) 0.0283(9) 0.0037(6) 0.0062(6) 0.0113(7) 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 124.85(13) C2 N1 H1 121.7(12) C6 N1 H1 113.4(12) N3 C2 N21 120.64(14) N3 C2 N1 123.50(13) N21 C2 N1 115.85(14) C2 N21 H21A 120.5(13) C2 N21 H21B 118.4(14) H21A N21 H21B 121.0(19) C2 N3 C4 112.26(12) N3 C4 N9 127.04(13) N3 C4 C5 128.03(14) N9 C4 C5 104.91(13) C4 C5 N7 111.46(13) C4 C5 C6 118.99(13) N7 C5 C6 129.50(13) O61 C6 N1 120.80(14) O61 C6 C5 126.83(14) N1 C6 C5 112.33(12) C8 N7 C5 103.93(12) N7 C8 N9 113.38(13) N7 C8 H8 123.3 N9 C8 H8 123.3 C8 N9 C4 106.31(12) C8 N9 C91 123.38(12) C4 N9 C91 130.10(12) O92 C91 N9 110.74(11) O92 C91 H91A 109.5 N9 C91 H91A 109.5 O92 C91 H91B 109.5 N9 C91 H91B 109.5 H91A C91 H91B 108.1 C91 O92 C93 112.19(11) O92 C93 C94 109.22(13) O92 C93 H93A 109.8 C94 C93 H93A 109.8 O92 C93 H93B 109.8 C94 C93 H93B 109.8 H93A C93 H93B 108.3 O95 C94 C93 113.83(14) O95 C94 H94A 108.8 C93 C94 H94A 108.8 O95 C94 H94B 108.8 C93 C94 H94B 108.8 H94A C94 H94B 107.7 C94 O95 H95 109.5 C6' N1' C2' 122.69(15) C6' N1' H1' 116.3(14) C2' N1' H1' 121.0(14) O21' C2' N3' 122.22(14) O21' C2' N1' 119.44(15) N3' C2' N1' 118.34(14) C4' N3' C2' 120.48(14) N41' C4' N3' 119.83(15) N41' C4' C5' 120.39(15) N3' C4' C5' 119.78(15) C4' N41' H41A 119.3(15) C4' N41' H41B 122.7(15) H41A N41' H41B 118(2) C6' C5' F51' 121.44(15) C6' C5' C4' 120.64(15) F51' C5' C4' 117.92(15) C5' C6' N1' 118.05(15) C5' C6' H6' 121.0 N1' C6' H6' 121.0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N1 C2 1.3751(19) N1 C6 1.3888(19) N1 H1 0.895(15) C2 N3 1.3328(19) C2 N21 1.335(2) N21 H21A 0.88(2) N21 H21B 0.87(2) N3 C4 1.3583(19) C4 N9 1.3783(19) C4 C5 1.379(2) C5 N7 1.3866(19) C5 C6 1.411(2) C6 O61 1.2418(18) N7 C8 1.304(2) C8 N9 1.3775(19) C8 H8 0.9500 N9 C91 1.4533(19) C91 O92 1.4049(17) C91 H91A 0.9900 C91 H91B 0.9900 O92 C93 1.4393(18) C93 C94 1.500(2) C93 H93A 0.9900 C93 H93B 0.9900 C94 O95 1.419(2) C94 H94A 0.9900 C94 H94B 0.9900 O95 H95 0.8400 N1' C6' 1.360(2) N1' C2' 1.384(2) N1' H1' 0.88(2) C2' O21' 1.240(2) C2' N3' 1.361(2) N3' C4' 1.336(2) C4' N41' 1.330(2) C4' C5' 1.423(2) N41' H41A 0.908(16) N41' H41B 0.90(2) C5' C6' 1.332(2) C5' F51' 1.3643(19) C6' H6' 0.9500 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' . 0.895(15) 2.002(15) 2.8964(18) 176.3(17) N21 H21B N3 3_676 0.87(2) 2.20(2) 3.0698(19) 177(2) N21 H21A O21' . 0.88(2) 2.05(2) 2.9317(19) 179.7(19) O95 H95 N7 1_565 0.84 2.32 3.0663(18) 147.7 O95 H95 O61 1_565 0.84 2.47 3.1112(16) 133.5 N1' H1' O92 4_576 0.88(2) 2.22(2) 3.0246(18) 151.6(19) N41' H41A O61 . 0.908(16) 1.878(16) 2.7844(18) 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 N3 -1.9(2) C6 N1 C2 N21 176.72(13) N21 C2 N3 C4 -177.76(13) N1 C2 N3 C4 0.79(19) C2 N3 C4 N9 178.48(13) C2 N3 C4 C5 -0.2(2) N3 C4 C5 N7 178.21(12) N9 C4 C5 N7 -0.67(15) N3 C4 C5 C6 0.5(2) N9 C4 C5 C6 -178.37(12) C2 N1 C6 O61 -176.19(13) C2 N1 C6 C5 2.03(19) C4 C5 C6 O61 176.76(13) N7 C5 C6 O61 -0.5(2) C4 C5 C6 N1 -1.33(18) N7 C5 C6 N1 -178.55(13) C4 C5 N7 C8 0.36(15) C6 C5 N7 C8 177.75(14) C5 N7 C8 N9 0.11(15) N7 C8 N9 C4 -0.53(16) N7 C8 N9 C91 -175.70(12) N3 C4 N9 C8 -178.21(13) C5 C4 N9 C8 0.70(14) N3 C4 N9 C91 -3.5(2) C5 C4 N9 C91 175.42(13) C8 N9 C91 O92 73.11(16) C4 N9 C91 O92 -100.82(16) N9 C91 O92 C93 77.46(15) C91 O92 C93 C94 -171.75(13) O92 C93 C94 O95 -63.25(18) C6' N1' C2' O21' -179.03(13) C6' N1' C2' N3' 0.5(2) O21' C2' N3' C4' 179.74(13) N1' C2' N3' C4' 0.2(2) C2' N3' C4' N41' 178.75(13) C2' N3' C4' C5' -1.0(2) N41' C4' C5' C6' -178.61(14) N3' C4' C5' C6' 1.2(2) N41' C4' C5' F51' 1.3(2) N3' C4' C5' F51' -178.90(12) F51' C5' C6' N1' 179.60(12) C4' C5' C6' N1' -0.5(2) C2' N1' C6' C5' -0.4(2)