#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2000644.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_2000644 loop_ _publ_author_name 'Grossie, D. A.' 'Ketcha, D. M.' _publ_contact_author ; Dr. David A. Grossie Department of Chemistry Wright State University Dayton Ohio 45435 USA ; _publ_section_title ; 1-Benzenesulfonyl-3-methyl-2-oxo-2,3-dihydroindol-3-yl acetate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1718 _journal_page_last 1720 _journal_volume 48 _journal_year 1992 _chemical_formula_moiety 'C17 H15 N O5 S' _chemical_formula_sum 'C17 H15 N O5 S' _chemical_formula_weight 345.37 _chemical_name_systematic 1-Benzenesulfonyl-3-acetoxy-1,3-dihydroindole-2-one _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _audit_creation_method from_xtal_archive_file_using_CIFIO _cell_angle_alpha 90 _cell_angle_beta 106.970(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.452(2) _cell_length_b 7.9520(10) _cell_length_c 15.6710(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 24.1 _cell_measurement_theta_min 17.7 _cell_volume 1603.3(3) _computing_data_reduction ; xtal3.0 DIFDAT, ABSORB, SORTRF and ADDREF (Hall & Stewart, 1990) ; _computing_molecular_graphics 'xtal3.0 PIG and ORTEP ' _computing_publication_material 'xtal3.0 BONDLA and CIFIO ' _computing_structure_refinement 'xtal3.0 CRYLSQ' _computing_structure_solution 'xtal3.0 GENTAN' _diffrn_ambient_temperature 293 _diffrn_measurement_device 'Enraf-Nonius CAD4 diffractometer' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source Xray_tube _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71069 _diffrn_reflns_av_R_equivalents .011 _diffrn_reflns_av_sigmaI/netI .019 _diffrn_reflns_number 3201 _diffrn_reflns_reduction_process perpendicular_monochr_Lp _diffrn_reflns_theta_max 27.32 _diffrn_reflns_theta_min 1.76 _diffrn_standards_decay_% 1.6 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_correction_T_max 0.9279 _exptl_absorpt_correction_T_min 0.8956 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details Gaussian _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.431 _exptl_crystal_description Rectangular _exptl_crystal_F_000 720 _exptl_crystal_size_max 0.57 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.38 _refine_diff_density_max .328 _refine_diff_density_min -.35 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.179 _refine_ls_goodness_of_fit_obs 1.015 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 217 _refine_ls_number_reflns 2321 _refine_ls_number_restraints 0 _refine_ls_R_factor_all .052 _refine_ls_R_factor_obs .041 _refine_ls_shift/esd_max .001 _refine_ls_shift/esd_mean .001 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme ; calc; Regina weighting scheme (Robertson & Wang, 1990) ; _refine_ls_wR_factor_all .052 _refine_ls_wR_factor_obs .040 _reflns_number_observed 2321 _reflns_number_total 2837 _reflns_observed_criterion refl_observed_if_Inet>0.000\s(Inet) _[local]_cod_data_source_file st1011.cif _[local]_cod_data_source_block wsuk01 _[local]_cod_cif_authors_sg_Hall -P_2yn _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 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2000644 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z 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 .0344(9) .0380(10) .0295(9) -.0019(7) .0079(7) -.0024(7) C2 .0390(10) .0380(10) .0360(10) -.0059(9) .0132(9) -.0021(9) O2 .0530(10) .0680(10) .0403(9) -.0097(9) .0220(8) -.0024(8) C3 .0340(10) .0430(10) .0410(10) -.0010(9) .0098(9) -.0060(10) C4a .0380(10) .0410(10) .0340(10) .0036(9) .0080(9) -.0058(9) C4 .0510(10) .070(2) .0380(10) .0030(10) .0050(10) -.0070(10) C5 .074(2) .086(2) .0330(10) .005(2) .0170(10) -.0060(10) C6 .064(2) .078(2) .0480(10) .0060(10) .0300(10) .0000(10) C7 .0420(10) .0550(10) .0450(10) .0020(10) .0180(10) -.0010(10) C7a .0420(10) .0330(10) .0310(10) .0030(9) .0110(9) -.0016(9) S .0354(3) .0343(3) .0314(3) .0011(2) .0027(2) .0022(2) O1' .0332(8) .0600(10) .0505(9) -.0002(8) .0066(7) -.0055(8) O2' .0650(10) .0420(10) .0399(9) .0029(8) .0017(8) .0110(7) C1' .0340(10) .0350(10) .0340(10) -.0039(9) .0029(9) -.0010(9) C2' .0470(10) .0400(10) .0430(10) -.0040(10) .0110(10) .0030(10) C3' .0550(10) .0360(10) .071(2) -.0050(10) .0160(10) .0060(10) C4' .0530(10) .0410(10) .083(2) -.0050(10) .0210(10) -.0150(10) C5' .0570(10) .066(2) .0520(10) -.0040(10) .0210(10) -.0200(10) C6' .0520(10) .0480(10) .0390(10) -.0040(10) .0130(10) .0000(10) C31 .0460(10) .0450(10) .066(2) -.0100(10) .0120(10) -.0100(10) O31 .0324(8) .0497(9) .0510(9) -.0011(7) .0099(7) -.0083(8) C32 .0450(10) .0460(10) .0350(10) .0020(10) .0120(10) -.0060(10) O33 .0460(10) .0470(10) .0610(10) -.0039(8) .0140(8) -.0067(9) C33 .0530(10) .067(2) .0490(10) .0140(10) .0070(10) -.0100(10) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags N1 .69630(10) .8456(2) .50320(10) .0342(8) Uani d . C2 .7964(2) .8548(3) .49330(10) .0370(10) Uani d . O2 .81780(10) .8413(3) .42460(10) .0520(9) Uani d . C3 .8717(2) .8940(3) .5856(2) .0400(10) Uani d . C4a .8048(2) .8731(3) .64620(10) .0390(10) Uani d . C4 .8313(2) .8859(4) .7377(2) .0550(10) Uani d . C5 .7534(3) .8759(5) .7788(2) .064(2) Uani d . C6 .6513(2) .8563(4) .7287(2) .060(2) Uani d . C7 .6232(2) .8442(3) .6362(2) .0460(10) Uani d . C7a .7021(2) .8507(3) .59640(10) .0351(9) Uani d . S .59464(4) .78598(7) .41727(4) .0352(3) Uani d . O1' .50880(10) .7726(2) .45230(10) .0492(8) Uani d . O2' .58960(10) .8982(2) .34600(10) .0519(9) Uani d . C1' .6291(2) .5854(3) .38880(10) .0355(9) Uani d . C2' .6292(2) .4532(3) .4461(2) .0440(10) Uani d . C3' .6543(2) .2955(4) .4228(2) .0550(10) Uani d . C4' .6779(2) .2707(4) .3439(2) .0590(10) Uani d . C5' .6768(2) .4025(4) .2873(2) .0570(10) Uani d . C6' .6525(2) .5634(3) .3095(2) .0460(10) Uani d . C31 .9137(2) 1.0717(3) .5859(2) .0530(10) Uani d . O31 .96240(10) .7869(2) .60510(10) .0448(8) Uani d . C32 .9450(2) .6190(3) .5962(2) .0420(10) Uani d . O33 .85940(10) .5610(2) .56880(10) .0518(9) Uani d . C33 1.0438(2) .5238(4) .6230(2) .0580(10) Uani d . H4 .9061(2) .8986(4) .7786(2) .03500 Uiso d R H5 .7721(3) .9098(5) .8455(2) .03500 Uiso d R H6 .5918(2) .8577(4) .7607(2) .03500 Uiso d R H7 .5493(2) .8364(3) .5959(2) .03500 Uiso d R H2' .6008(2) .4710(3) .4989(2) .03500 Uiso d R H3' .6542(2) .2036(4) .4634(2) .03500 Uiso d R H4' .6955(2) .1529(4) .3280(2) .03500 Uiso d R H5' .6953(2) .3935(4) .2327(2) .03500 Uiso d R H6' .6539(2) .6566(3) .2678(2) .03500 Uiso d R H31a .8632(2) 1.1470(3) .5715(2) .03500 Uiso d R H31b .9511(2) 1.0888(3) .5369(2) .03500 Uiso d R H31c .9606(2) 1.0900(3) .6420(2) .03500 Uiso d R H33a 1.0935(2) .5564(4) .5920(2) .03500 Uiso d R H33b 1.0316(2) .4168(4) .5949(2) .03500 Uiso d R H33c 1.0730(2) .5385(4) .6712(2) .03500 Uiso d R loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C .002 .002 International_Tables_Vol_IV_Table_2.2B H 0 0 International_Tables_Vol_IV_Table_2.2B N .004 .003 International_Tables_Vol_IV_Table_2.2B O .008 .006 International_Tables_Vol_IV_Table_2.2B S .11 .124 International_Tables_Vol_IV_Table_2.2B loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 6 1 0 4 -2 -1 4 2 -3 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C2 N1 C7a 110.0(2) yes C2 N1 S 120.5(2) yes C7a N1 S 127.6(2) yes N1 C2 O2 125.9(2) yes N1 C2 C3 107.3(2) yes O2 C2 C3 126.8(2) yes C2 C3 C4a 102.8(2) yes C2 C3 C31 109.5(2) yes C2 C3 O31 111.3(2) yes C4a C3 C31 113.1(2) yes C4a C3 O31 115.2(2) yes C31 C3 O31 104.9(2) yes C3 C4a C4 129.2(2) yes C3 C4a C7a 110.0(2) yes C4 C4a C7a 120.6(2) yes C4a C4 C5 118.6(2) yes C4a C4 H4 124.5(3) no C5 C4 H4 116.9(3) no C4 C5 C6 120.4(3) yes C4 C5 H5 117.5(3) no C6 C5 H5 120.8(4) no C5 C6 C7 121.7(3) yes C5 C6 H6 119.6(3) no C7 C6 H6 118.7(3) no C6 C7 C7a 117.2(2) yes C6 C7 H7 124.9(3) no C7a C7 H7 117.8(3) no N1 C7a C4a 109.0(2) yes N1 C7a C7 129.5(2) yes C4a C7a C7 121.4(2) yes N1 S O1' 105.90(10) yes N1 S O2' 107.10(10) yes N1 S C1' 104.25(9) yes O1' S O2' 119.70(10) yes O1' S C1' 109.60(10) yes O2' S C1' 109.10(10) yes S C1' C2' 118.4(2) yes S C1' C6' 119.4(2) yes C2' C1' C6' 122.1(2) yes C1' C2' C3' 118.4(3) yes C1' C2' H2' 119.6(3) no C3' C2' H2' 121.4(3) no C2' C3' C4' 120.5(3) yes C2' C3' H3' 117.8(4) no C4' C3' H3' 121.7(3) no C3' C4' C5' 120.6(3) yes C3' C4' H4' 118.9(4) no C5' C4' H4' 120.5(4) no C4' C5' C6' 120.1(3) yes C4' C5' H5' 124.2(4) no C6' C5' H5' 115.6(3) no C1' C6' C5' 118.3(2) yes C1' C6' H6' 123.5(3) no C5' C6' H6' 118.1(3) no C3 C31 H31a 111.8(3) no C3 C31 H31b 112.2(3) no C3 C31 H31c 107.2(3) no H31a C31 H31b 102.9(4) no H31a C31 H31c 113.1(4) no H31b C31 H31c 109.6(4) no C3 O31 C32 116.7(2) yes O31 C32 O33 122.3(2) yes O31 C32 C33 111.2(2) yes O33 C32 C33 126.5(2) yes C32 C33 H33a 114.4(3) no C32 C33 H33b 107.9(3) no C32 C33 H33c 111.5(4) no H33a C33 H33b 93.4(4) no H33a C33 H33c 103.2(4) no H33b C33 H33c 125.0(5) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag N1 C2 1.402(3) yes N1 C7a 1.439(3) yes N1 S 1.684(2) yes C2 O2 1.196(3) yes C2 C3 1.536(3) yes C3 C4a 1.497(4) yes C3 C31 1.521(4) yes C3 O31 1.445(3) yes C4a C4 1.376(3) yes C4a C7a 1.386(3) yes C4 C5 1.384(5) yes C4 H4 1.028(4) no C5 C6 1.377(4) yes C5 H5 1.036(4) no C6 C7 1.391(4) yes C6 H6 1.061(5) no C7 C7a 1.380(4) yes C7 H7 1.012(3) no S O1' 1.420(2) yes S O2' 1.416(2) yes S C1' 1.755(2) yes C1' C2' 1.382(3) yes C1' C6' 1.378(4) yes C2' C3' 1.375(4) yes C2' H2' 1.018(4) no C3' C4' 1.378(5) yes C3' H3' .969(4) no C4' C5' 1.370(4) yes C4' H4' 1.015(4) no C5' C6' 1.389(4) yes C5' H5' .962(5) no C6' H6' .993(4) no C31 H31a .884(4) no C31 H31b 1.041(5) no C31 H31c .933(4) no O31 C32 1.356(3) yes C32 O33 1.198(3) yes C32 C33 1.480(4) yes C33 H33a .969(5) no C33 H33b .950(4) no C33 H33c .752(4) no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag N1 O2 2.316(3) . no N1 C3 2.367(3) . no N1 C4a 2.300(3) . no N1 C4 3.606(3) . no N1 C5 4.167(3) . no N1 C6 3.756(4) . no N1 C7 2.550(4) . no N1 O1' 2.482(2) . no N1 O1' 4.294(3) 3_676 no N1 O2' 2.499(2) . no N1 C1' 2.715(3) . no N1 C2' 3.299(3) . no N1 C3' 3.781(3) 1_565 no N1 C4' 4.167(4) 1_565 no N1 C6' 3.682(3) . no N1 C31 3.354(3) . no N1 O31 3.499(2) . no N1 C32 3.704(3) . no N1 O33 3.110(3) . no N1 H7 2.776(4) . no N1 H2' 3.237(3) . no N1 H3' 2.934(3) 1_565 no N1 H4' 3.674(4) 1_565 no N1 H6' 3.869(3) . no N1 H31a 3.245(3) . no N1 H31b 3.835(3) . no C2 C4a 2.371(3) . no C2 C4 3.729(4) . no C2 C7 3.674(4) . no C2 C7a 2.328(4) . no C2 S 2.683(2) . no C2 O1' 3.789(3) . no C2 O2' 3.072(3) . no C2 C1' 3.192(3) . no C2 C2' 3.851(3) . no C2 C3' 3.990(4) 1_565 no C2 C4' 4.096(4) 1_565 no C2 C6' 3.762(3) . no C2 C31 2.496(3) . no C2 O31 2.462(2) . no C2 C32 2.869(3) . no C2 O33 2.645(3) . no C2 C33 4.265(4) . no C2 C33 4.392(4) 3_766 no C2 H3' 3.324(4) 1_565 no C2 H4' 3.481(4) 1_565 no C2 H5' 3.588(4) 2_655 no C2 H6' 3.833(3) . no C2 H31a 2.658(4) . no C2 H31b 2.725(4) . no C2 H31b 3.592(4) 3_776 no C2 H31c 3.287(3) . no C2 H33a 3.978(4) 3_766 no C2 H33b 3.714(4) 3_766 no O2 C3 2.448(3) . no O2 C4a 3.537(3) . no O2 C7a 3.481(3) . no O2 S 3.002(2) . no O2 O1' 4.337(3) . no O2 O2' 2.989(3) . no O2 C1' 3.173(3) . no O2 C2' 4.070(3) . no O2 C3' 4.225(4) 1_565 no O2 C4' 4.263(4) 2_655 no O2 C4' 3.926(3) 1_565 no O2 C5' 3.379(4) 2_655 no O2 C5' 4.245(4) . no O2 C6' 3.277(3) . no O2 C6' 4.195(3) 2_655 no O2 C31 3.082(3) . no O2 C31 3.729(4) 3_776 no O2 O31 4.302(3) 3_776 no O2 O31 2.959(2) . no O2 C32 3.255(3) . no O2 O33 3.106(3) . no O2 C33 3.642(4) 3_766 no O2 H3' 3.780(4) 1_565 no O2 H4' 3.112(3) 1_565 no O2 H5' 2.455(4) 2_655 no O2 H6' 3.146(3) . no O2 H31a 3.280(3) . no O2 H31b 3.041(3) 3_776 no O2 H31b 2.888(3) . no O2 H31c 3.923(3) . no O2 H31c 3.478(4) 3_776 no O2 H33a 3.417(4) 3_766 no O2 H33b 2.962(4) 3_766 no O2 H33c 3.851(4) 3_766 no C3 C4 2.596(4) . no C3 C5 3.813(4) . no C3 C6 4.219(4) . no C3 C7 3.676(4) . no C3 C7a 2.363(4) . no C3 S 3.981(2) . no C3 C6' 4.355(3) 4_565 no C3 C32 2.385(4) . no C3 O33 2.661(3) . no C3 C33 3.685(4) . no C3 H4 2.924(4) . no C3 H3' 3.876(3) 1_565 no C3 H31a 2.024(4) . no C3 H31b 3.473(4) 3_776 no C3 H31b 2.143(4) . no C3 H31c 2.006(4) . no C3 H33a 3.993(4) . no C3 H33c 3.873(4) . no C4a C5 2.374(4) . no C4a C5 4.262(4) 2_646 no C4a C5 4.303(4) 2_656 no C4a C6 4.275(4) 2_656 no C4a C6 2.740(4) . no C4a C7 2.413(4) . no C4a S 3.928(2) . no C4a O1' 4.321(3) . no C4a C31 2.519(4) . no C4a O31 2.485(3) . no C4a C32 3.020(4) . no C4a O33 2.948(3) . no C4a C33 4.344(4) . no C4a H4 2.133(3) . no C4a H5 3.291(4) . no C4a H5 3.839(4) 2_646 no C4a H6 3.800(4) . no C4a H7 3.307(3) . no C4a H3' 3.979(4) 1_565 no C4a H31a 2.697(4) . no C4a H31b 3.423(4) . no C4a H31c 2.730(4) . no C4 C5 4.200(5) 2_646 no C4 C5 4.047(5) 2_656 no C4 C6 2.396(4) . no C4 C6 4.242(5) 2_646 no C4 C6 3.775(5) 2_656 no C4 C7 4.105(4) 2_656 no C4 C7 2.807(3) . no C4 C7a 2.400(3) . no C4 S 4.064(3) 4_565 no C4 O1' 3.729(3) 4_565 no C4 O2' 4.075(3) 4_565 no C4 C1' 4.021(3) 4_565 no C4 C6' 4.154(4) 4_565 no C4 C31 3.258(5) . no C4 O31 3.191(4) . no C4 C32 3.707(4) . no C4 O33 3.795(4) . no C4 H5 2.076(5) . no C4 H6 3.890(5) 2_656 no C4 H6 3.353(5) . no C4 H7 3.816(3) . no C4 H2' 4.016(4) 2_656 no C4 H31a 3.455(4) . no C4 H31c 3.070(5) . no C5 C5 4.073(5) 2_656 no C5 C5 4.073(5) 2_646 no C5 C6 4.338(5) 2_646 no C5 C6 4.042(5) 2_656 no C5 C7 2.417(3) . no C5 C7 4.136(4) 2_656 no C5 C7a 4.214(4) 2_656 no C5 C7a 2.746(3) . no C5 S 4.650(3) 4_565 no C5 O1' 3.890(3) 4_565 no C5 C2' 4.181(4) 2_656 no C5 C31 4.264(5) 2_646 no C5 C32 4.214(5) 2_656 no C5 O33 3.505(4) 2_656 no C5 H4 2.063(5) . no C5 H6 2.113(5) . no C5 H7 3.355(3) . no C5 H2' 3.544(3) 2_656 no C5 H31a 3.664(5) 2_646 no C6 C7a 2.366(4) . no C6 S 4.456(3) 3_676 no C6 O1' 4.223(4) 3_676 no C6 O1' 4.247(3) . no C6 O2' 3.671(4) 3_676 no C6 C3' 4.277(4) 3_666 no C6 C4' 4.357(4) 3_666 no C6 C31 3.976(5) 2_646 no C6 C32 3.956(4) 2_656 no C6 O33 3.606(4) 2_656 no C6 C33 4.199(5) 2_656 no C6 H4 3.715(5) 2_646 no C6 H4 3.303(4) . no C6 H5 3.965(5) 2_646 no C6 H5 2.105(4) . no C6 H7 2.138(3) . no C6 H31a 3.601(5) 2_646 no C6 H31c 3.554(5) 2_646 no C7 S 3.371(3) . no C7 S 4.063(3) 3_676 no C7 O1' 2.900(3) . no C7 O1' 3.595(3) 3_676 no C7 O2' 3.597(3) 3_676 no C7 C1' 4.411(4) . no C7 C2' 4.028(4) 3_666 no C7 C2' 4.323(4) . no C7 C3' 3.742(4) 3_666 no C7 C4' 4.251(4) 3_666 no C7 O33 4.270(4) . no C7 H4 3.833(3) . no C7 H4 3.847(4) 2_646 no C7 H5 3.710(5) 2_646 no C7 H5 3.347(3) . no C7 H6 2.116(4) . no C7 H2' 4.015(3) 3_666 no C7 H2' 3.626(4) . no C7 H3' 3.620(4) 3_666 no C7a S 2.804(2) . no C7a O1' 4.042(3) 3_676 no C7a O1' 2.969(2) . no C7a O2' 3.790(3) . no C7a C1' 3.760(3) . no C7a C2' 3.893(3) . no C7a C3' 4.394(4) 1_565 no C7a C31 3.390(4) . no C7a O31 3.501(3) . no C7a C32 3.753(4) . no C7a O33 3.241(3) . no C7a H4 3.356(3) . no C7a H5 3.768(3) . no C7a H5 3.614(4) 2_646 no C7a H6 3.326(4) . no C7a H7 2.056(4) . no C7a H2' 3.477(3) . no C7a H3' 3.442(4) 1_565 no C7a H31a 3.301(4) . no C7a H31c 3.844(4) . no S O1' 4.483(2) 3_676 no S C2' 4.587(3) 3_666 no S C2' 2.702(3) . no S C3' 3.978(3) . no S C3' 4.127(3) 1_565 no S C4' 4.264(3) 1_565 no S C4' 4.485(3) . no S C5' 3.998(3) . no S C6' 2.713(3) . no S O33 4.073(2) . no S H4 3.177(3) 4_464 no S H6 4.244(3) 3_676 no S H7 3.061(3) . no S H7 3.546(3) 3_676 no S H2' 3.851(3) 3_666 no S H2' 2.803(3) . no S H3' 3.443(3) 1_565 no S H3' 4.285(3) 3_666 no S H4' 3.663(3) 1_565 no S H5' 4.256(3) 2_655 no S H6' 2.876(3) . no S H33c 4.031(3) 4_464 no O1' O1' 3.947(3) 3_676 no O1' O2' 2.452(3) . no O1' C1' 2.601(3) . no O1' C2' 3.307(3) 3_666 no O1' C2' 3.029(3) . no O1' C3' 3.383(4) 3_666 no O1' C3' 4.354(4) . no O1' C6' 3.746(3) . no O1' H4 2.996(3) 4_464 no O1' H5 3.455(4) 4_464 no O1' H7 2.215(3) . no O1' H7 3.241(3) 3_676 no O1' H2' 2.700(3) . no O1' H2' 2.677(3) 3_666 no O1' H3' 3.925(3) 1_565 no O1' H3' 2.878(4) 3_666 no O2' C1' 2.591(3) . no O2' C2' 3.844(3) . no O2' C3' 3.403(3) 1_565 no O2' C4' 3.195(3) 1_565 no O2' C5' 4.351(4) 1_565 no O2' C5' 4.251(4) 2_655 no O2' C5' 4.288(4) . no O2' C6' 2.901(3) . no O2' O31 3.946(2) 4_464 no O2' C32 3.832(3) 4_464 no O2' C33 3.424(4) 4_464 no O2' H4 3.355(3) 4_464 no O2' H6 3.184(3) 3_676 no O2' H7 3.125(3) 3_676 no O2' H3' 3.017(3) 1_565 no O2' H4' 2.539(4) 1_565 no O2' H5' 3.461(4) 2_655 no O2' H6' 2.561(3) . no O2' H33c 2.729(4) 4_464 no C1' C3' 2.367(4) . no C1' C4' 2.731(4) . no C1' C5' 2.377(4) . no C1' O33 3.535(3) . no C1' H4 2.995(3) 4_464 no C1' H2' 2.082(4) . no C1' H2' 4.005(4) 3_666 no C1' H3' 3.235(4) . no C1' H4' 3.745(4) . no C1' H5' 3.221(4) . no C1' H6' 2.097(4) . no C1' H33a 3.825(4) 3_766 no C2' C2' 4.350(4) 3_666 no C2' C4' 2.390(4) . no C2' C5' 2.773(4) . no C2' C6' 2.416(4) . no C2' C32 4.414(3) . no C2' O33 3.248(3) . no C2' H4 3.561(3) 4_464 no C2' H5 3.166(3) 2_646 no C2' H7 3.253(4) 3_666 no C2' H2' 3.498(4) 3_666 no C2' H3' 2.018(4) . no C2' H4' 3.299(4) . no C2' H5' 3.733(4) . no C2' H6' 3.328(4) . no C2' H31a 4.011(4) 1_545 no C2' H33a 3.946(4) 3_766 no C3' C5' 2.387(5) . no C3' C6' 2.768(4) . no C3' C31 4.083(4) 1_545 no C3' O33 3.691(3) . no C3' H5 3.591(4) 2_646 no C3' H6 3.893(4) 3_666 no C3' H7 2.866(4) 3_666 no C3' H2' 2.095(4) . no C3' H4' 2.069(5) . no C3' H5' 3.279(5) . no C3' H6' 3.760(4) . no C3' H31a 3.301(4) 1_545 no C3' H33a 3.663(4) 3_766 no C4' C5' 4.355(5) 2_645 no C4' C6' 4.111(5) 2_645 no C4' C6' 2.391(4) . no C4' O33 4.324(3) . no C4' C33 4.132(4) 4_454 no C4' C33 3.978(4) 3_766 no C4' H6 3.663(4) 3_666 no C4' H7 3.555(4) 3_666 no C4' H2' 3.314(4) . no C4' H3' 2.059(5) . no C4' H5' 2.070(5) . no C4' H5' 3.813(5) 2_645 no C4' H6' 3.364(5) 2_645 no C4' H6' 3.274(4) . no C4' H31a 3.836(4) 1_545 no C4' H31c 3.792(4) 4_464 no C4' H33a 3.249(4) 3_766 no C4' H33c 3.749(4) 3_766 no C4' H33c 3.623(4) 4_454 no C5' C6' 4.109(4) 2_645 no C5' C31 4.002(4) 4_464 no C5' O31 4.215(3) 4_464 no C5' C33 4.316(4) 4_454 no C5' C33 3.655(4) 3_766 no C5' H4 3.935(4) 4_464 no C5' H6 4.040(4) 3_666 no C5' H2' 3.783(4) . no C5' H3' 3.270(5) . no C5' H4' 3.463(5) 2_655 no C5' H4' 2.077(4) . no C5' H6' 2.053(4) . no C5' H6' 3.302(4) 2_645 no C5' H31c 3.127(4) 4_464 no C5' H33a 3.134(4) 3_766 no C5' H33b 3.989(4) 4_454 no C5' H33c 3.270(4) 3_766 no C5' H33c 4.009(4) 4_454 no C6' C31 4.146(3) 4_464 no C6' O31 3.666(3) 4_464 no C6' O33 4.202(3) . no C6' C33 4.355(4) 4_464 no C6' C33 3.970(4) 3_766 no C6' H4 3.221(4) 4_464 no C6' H2' 3.322(4) . no C6' H3' 3.737(4) . no C6' H4' 3.312(4) . no C6' H4' 3.450(5) 2_655 no C6' H5' 2.003(4) . no C6' H5' 3.509(4) 2_655 no C6' H31c 3.330(3) 4_464 no C6' H33a 3.447(4) 3_766 no C6' H33c 3.705(4) 3_766 no C6' H33c 3.810(4) 4_464 no C31 C31 4.193(5) 3_776 no C31 O31 3.989(4) 3_776 no C31 O31 2.352(3) . no C31 C32 3.622(4) . no C31 C32 4.371(4) 1_565 no C31 O33 4.121(3) . no C31 O33 3.954(3) 1_565 no C31 C33 3.966(4) 1_565 no C31 H4 3.348(4) . no C31 H5 4.025(5) 2_656 no C31 H6 3.326(4) 2_656 no C31 H3' 3.614(4) 1_565 no C31 H5' 3.825(4) 4_565 no C31 H31b 3.269(5) 3_776 no C31 H33b 3.152(4) 1_565 no O31 O33 2.238(3) . no O31 C33 4.326(4) 3_766 no O31 C33 2.341(4) . no O31 H4 3.155(4) . no O31 H6' 3.083(3) 4_565 no O31 H31a 3.138(3) . no O31 H31b 2.967(4) 3_776 no O31 H31b 2.614(3) . no O31 H31c 2.480(3) . no O31 H33a 2.594(4) . no O31 H33b 3.105(4) . no O31 H33b 3.551(4) 3_766 no O31 H33c 2.508(3) . no C32 C32 4.178(4) 3_766 no C32 C33 3.661(4) 3_766 no C32 H4 3.777(4) . no C32 H5 3.700(5) 2_646 no C32 H6 3.200(4) 2_646 no C32 H6' 3.728(3) 4_565 no C32 H31a 3.899(4) 1_545 no C32 H31b 3.661(4) 3_776 no C32 H31b 3.856(4) . no C32 H31c 3.808(4) . no C32 H33a 3.164(4) 3_766 no C32 H33a 2.078(4) . no C32 H33b 1.989(4) . no C32 H33b 3.114(4) 3_766 no C32 H33c 1.890(3) . no O33 C33 2.395(3) . no O33 C33 3.670(4) 3_766 no O33 H5 2.786(4) 2_646 no O33 H6 3.026(4) 2_646 no O33 H2' 3.405(3) . no O33 H3' 3.971(3) . no O33 H31a 3.293(3) 1_545 no O33 H33a 3.063(4) . no O33 H33a 2.925(4) 3_766 no O33 H33b 2.509(4) . no O33 H33b 3.311(4) 3_766 no O33 H33c 2.858(3) . no C33 C33 3.706(4) 3_766 no C33 H6 3.215(5) 2_646 no C33 H4' 3.555(4) 4 no C33 H5' 4.009(4) 4 no C33 H5' 3.638(4) 3_766 no C33 H6' 3.441(4) 4_565 no C33 H31a 3.793(4) 1_545 no C33 H31b 3.789(4) 1_545 no C33 H31b 3.985(4) 3_776 no C33 H31c 3.666(4) 1_545 no C33 H33a 3.396(4) 3_766 no C33 H33b 3.300(4) 3_766 no H4 H5 2.337(5) . no H4 H2' 3.562(4) 2_656 no H4 H6' 3.415(4) 4_565 no H4 H31c 2.889(5) . no H5 H6 2.436(4) . no H5 H2' 2.584(3) 2_656 no H5 H3' 3.304(4) 2_656 no H5 H31a 3.279(5) 2_646 no H6 H7 2.482(4) . no H6 H31a 3.026(4) 2_646 no H6 H31c 2.825(5) 2_646 no H6 H33b 3.207(5) 2_656 no H6 H33c 3.082(5) 2_656 no H7 H2' 3.242(3) 3_666 no H7 H2' 3.442(4) . no H7 H3' 2.640(4) 3_666 no H2' H2' 2.761(4) 3_666 no H2' H3' 2.363(4) . no H3' H4' 2.379(5) . no H3' H31a 2.863(4) 1_545 no H4' H5' 2.852(5) 2_645 no H4' H5' 2.427(4) . no H4' H6' 2.852(5) 2_645 no H4' H33a 3.591(4) 3_766 no H4' H33c 2.951(4) 4_454 no H5' H6' 2.770(4) 2_645 no H5' H6' 2.274(4) . no H5' H31c 3.063(4) 4_464 no H5' H33a 3.351(4) 3_766 no H5' H33b 3.580(4) 4_454 no H5' H33c 3.089(4) 3_766 no H6' H31c 3.391(4) 4_464 no H6' H33a 3.486(4) 4_464 no H6' H33c 2.897(4) 4_464 no H31a H31b 1.509(5) . no H31a H31c 1.517(4) . no H31a H33b 3.063(4) 1_565 no H31b H31b 2.441(5) 3_776 no H31b H31c 3.640(5) 3_776 no H31b H31c 1.614(5) . no H31b H33a 3.420(4) 3_776 no H31b H33b 2.868(4) 1_565 no H31c H33b 2.936(4) 1_565 no H33a H33a 3.348(4) 3_766 no H33a H33b 1.396(4) . no H33a H33b 2.929(4) 3_766 no H33a H33c 1.356(5) . no H33b H33b 3.139(4) 3_766 no H33b H33c 1.512(4) . no 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 _geom_torsion_publ_flag C7a N1 C2 O2 174.3(2) no C7a N1 C2 C3 -8.5(2) no S N1 C2 O2 8.7(3) no S N1 C2 C3 -174.1(2) no C2 N1 C7a C4a 3.4(3) no C2 N1 C7a C7 -179.6(2) no S N1 C7a C4a 167.8(2) no S N1 C7a C7 -15.3(4) no C2 N1 S O1' 173.9(2) no C2 N1 S O2' -57.3(2) no C2 N1 S C1' 58.3(2) no C7a N1 S O1' 11.0(2) no C7a N1 S O2' 139.8(2) no C7a N1 S C1' -104.6(2) no N1 C2 C3 C4a 9.9(2) no N1 C2 C3 C31 -110.6(2) no N1 C2 C3 O31 133.8(2) no O2 C2 C3 C4a -172.9(2) no O2 C2 C3 C31 66.6(3) no O2 C2 C3 O31 -49.0(3) no C2 C3 C4a C4 177.2(3) no C2 C3 C4a C7a -8.0(3) no C31 C3 C4a C4 -64.8(3) no C31 C3 C4a C7a 109.9(2) no O31 C3 C4a C4 55.9(4) no O31 C3 C4a C7a -129.3(2) no C2 C3 C31 H31a 57.3(4) no C2 C3 C31 H31b -57.8(3) no C2 C3 C31 H31c -178.2(3) no C4a C3 C31 H31a -56.7(4) no C4a C3 C31 H31b -171.8(2) no C4a C3 C31 H31c 67.8(4) no O31 C3 C31 H31a 176.8(4) no O31 C3 C31 H31b 61.8(3) no O31 C3 C31 H31c -58.6(4) no C2 C3 O31 C32 -52.4(3) no C4a C3 O31 C32 64.1(3) no C31 C3 O31 C32 -170.8(2) no C3 C4a C4 C5 174.3(3) no C3 C4a C4 H4 -7.8(5) no C7a C4a C4 C5 .0(4) no C7a C4a C4 H4 177.9(3) no C3 C4a C7a N1 3.3(3) no C3 C4a C7a C7 -173.9(2) no C4 C4a C7a N1 178.6(2) no C4 C4a C7a C7 1.4(4) no C4a C4 C5 C6 -1.0(5) no C4a C4 C5 H5 -167.7(4) no H4 C4 C5 C6 -179.1(4) no H4 C4 C5 H5 14.2(6) no C4 C5 C6 C7 .7(5) no C4 C5 C6 H6 -175.6(4) no H5 C5 C6 C7 166.9(4) no H5 C5 C6 H6 -9.3(6) no C5 C6 C7 C7a .7(5) no C5 C6 C7 H7 -176.3(4) no H6 C6 C7 C7a 177.0(3) no H6 C6 C7 H7 .0(6) no C6 C7 C7a N1 -178.3(3) no C6 C7 C7a C4a -1.7(4) no H7 C7 C7a N1 -1.1(4) no H7 C7 C7a C4a 175.5(3) no N1 S C1' C2' 71.6(2) no N1 S C1' C6' -110.1(2) no O1' S C1' C2' -41.4(2) no O1' S C1' C6' 136.9(2) no O2' S C1' C2' -174.3(2) no O2' S C1' C6' 4.1(2) no S C1' C2' C3' 178.7(2) no S C1' C2' H2' 7.8(3) no C6' C1' C2' C3' .4(3) no C6' C1' C2' H2' -170.6(3) no S C1' C6' C5' -178.2(2) no S C1' C6' H6' 2.6(4) no C2' C1' C6' C5' .1(3) no C2' C1' C6' H6' -179.1(3) no C1' C2' C3' C4' -.4(4) no C1' C2' C3' H3' 180.0(3) no H2' C2' C3' C4' 170.4(3) no H2' C2' C3' H3' -9.2(4) no C2' C3' C4' C5' .0(4) no C2' C3' C4' H4' -179.5(3) no H3' C3' C4' C5' 179.5(3) no H3' C3' C4' H4' .0(5) no C3' C4' C5' C6' .5(4) no C3' C4' C5' H5' 177.4(3) no H4' C4' C5' C6' -180.0(3) no H4' C4' C5' H5' -3.1(5) no C4' C5' C6' C1' -.5(4) no C4' C5' C6' H6' 178.7(3) no H5' C5' C6' C1' -177.7(3) no H5' C5' C6' H6' 1.6(4) no C3 O31 C32 O33 3.9(4) no C3 O31 C32 C33 -176.8(2) no O31 C32 C33 H33a -55.2(4) no O31 C32 C33 H33b -157.6(3) no O31 C32 C33 H33c 61.5(5) no O33 C32 C33 H33a 124.0(4) no O33 C32 C33 H33b 21.6(5) no O33 C32 C33 H33c -119.2(4) no