#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/70/2007052.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_2007052 loop_ _publ_author_name 'Linden, Anthony' 'Bojkova, Nina' 'Heimgartner, Heinz' _publ_section_title 2-(Isopropoxy)-4,12-diphenyl-4-(trifluoromethyl)-1,13-dithia-3,11-diazadispiro[4.0.4.3]trideca-2,11-diene _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 373 _journal_page_last 376 _journal_paper_doi 10.1107/S010827019701648X _journal_volume 54 _journal_year 1998 _chemical_formula_moiety 'C25 H25 F3 N2 O S2' _chemical_formula_sum 'C25 H25 F3 N2 O S2' _chemical_formula_weight 490.59 _chemical_melting_point 431(3) _chemical_name_systematic ;2-(Isopropoxy)-4,12-diphenyl-4-(trifluoromethyl)-1,13-dithia-3,11-diazadispiro[4 .0.4.3]tridec-2,11-diene ; _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 SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 108.95(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 11.097(4) _cell_length_b 18.745(5) _cell_length_c 12.237(3) _cell_measurement_reflns_used 20 _cell_measurement_temperature 295.0(10) _cell_measurement_theta_max 13.0 _cell_measurement_theta_min 12.0 _cell_volume 2407.5(13) _computing_cell_refinement 'P3/F software' _computing_data_collection 'P3/F software (Nicolet XRD Corporation, 1987)' _computing_data_reduction 'locally modified XTAPE5 from P3/F software' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS86 direct methods (Sheldrick, 1990)' _diffrn_ambient_temperature 295.0(10) _diffrn_measurement_device_type 'Nicolet R3 diffractometer' _diffrn_measurement_method 'Wyckoff \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0153 _diffrn_reflns_av_sigmaI/netI 0.0252 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 4772 _diffrn_reflns_theta_full 25.0 _diffrn_reflns_theta_max 25.0 _diffrn_reflns_theta_min 2.07 _diffrn_standards_decay_% insignificant _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.265 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.353 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'irregular block' _exptl_crystal_F_000 1024 _exptl_crystal_size_max 0.52 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.32 _refine_diff_density_max 0.188 _refine_diff_density_min -0.313 _refine_ls_extinction_coef 0.0005(5) _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_matrix_type full _refine_ls_number_parameters 337 _refine_ls_number_reflns 4226 _refine_ls_number_restraints 15 _refine_ls_restrained_S_all 1.038 _refine_ls_R_factor_all 0.0547 _refine_ls_R_factor_gt 0.0372 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0278P)^2^+1.3684P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.0882 _reflns_number_gt 3302 _reflns_number_total 4226 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ab1528.cif _cod_data_source_block 026H _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value '428-434' was changed to '431(3)' - the average value was taken and precision was estimated. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_chemical_melting_point' value '428-434' was changed to '431(3)' - the average value was taken and precision was estimated. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 2407.6(10) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2007052 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _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_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol S1 .16559(5) .91363(3) .97068(5) .04123(16) Uani d . 1 . . S S2 -.02640(5) .80077(3) .95086(5) .04845(18) Uani d . 1 . . S F1 .03129(13) .74169(8) 1.19881(13) .0644(4) Uani d . 1 . . F F2 .10625(16) .81400(9) 1.34017(12) .0740(5) Uani d . 1 . . F F3 .23216(13) .75441(8) 1.27302(13) .0668(4) Uani d . 1 . . F O1 -.21536(14) .85926(10) .99646(14) .0570(5) Uani d . 1 . . O N1 .23229(17) .79366(9) .89815(15) .0418(4) Uani d . 1 . . N N2 -.01632(16) .87945(10) 1.13231(16) .0434(4) Uani d . 1 . . N C1 .20713(19) .85888(11) .87036(17) .0377(5) Uani d . 1 . . C C2 .2316(2) .77722(11) 1.01680(18) .0393(5) Uani d . 1 . . C C3 .3717(2) .78247(13) 1.0961(2) .0493(6) Uani d DU 1 . . C H31 .4111 .8262 1.0819 .059 Uiso calc PR .66(2) A 1 H H32 .3778 .7806 1.1770 .059 Uiso calc PR .66(2) A 1 H H31A .4189 .8152 1.0638 .059 Uiso calc PR .34(2) A 2 H H32A .3760 .7993 1.1723 .059 Uiso calc PR .34(2) A 2 H C4 .4330(8) .7175(4) 1.0622(11) .071(2) Uani d PDU .66(2) A 1 C H41 .5067 .7021 1.1255 .086 Uiso calc PR .66(2) A 1 H H42 .4593 .7277 .9955 .086 Uiso calc PR .66(2) A 1 H C5 .3288(7) .6606(5) 1.0334(11) .084(4) Uani d PDU .66(2) A 1 C H51 .3471 .6255 1.0950 .100 Uiso calc PR .66(2) A 1 H H52 .3251 .6363 .9624 .100 Uiso calc PR .66(2) A 1 H C6 .2014(2) .69706(12) 1.0196(2) .0540(6) Uani d DU 1 . . C H61 .1719 .6860 1.0841 .065 Uiso calc PR .66(2) A 1 H H62 .1370 .6824 .9484 .065 Uiso calc PR .66(2) A 1 H H61A .1802 .6852 1.0883 .065 Uiso calc PR .34(2) A 2 H H62A .1310 .6835 .9519 .065 Uiso calc PR .34(2) A 2 H C4A .4271(17) .7067(8) 1.103(2) .074(5) Uani d PDU .34(2) A 2 C H41A .5035 .7070 1.0815 .089 Uiso calc PR .34(2) A 2 H H42A .4486 .6886 1.1818 .089 Uiso calc PR .34(2) A 2 H C5A .3249(13) .6601(9) 1.0206(17) .071(5) Uani d PDU .34(2) A 2 C H51A .3287 .6115 1.0489 .085 Uiso calc PR .34(2) A 2 H H52A .3333 .6595 .9441 .085 Uiso calc PR .34(2) A 2 H C7 .13349(18) .83109(11) 1.03926(17) .0356(5) Uani d . 1 . . C C8 -.0891(2) .85250(13) 1.0390(2) .0449(5) Uani d . 1 . . C C9 .11584(19) .85371(11) 1.15908(17) .0376(5) Uani d . 1 . . C C10 .1221(2) .79063(13) 1.2426(2) .0505(6) Uani d . 1 . . C C11 .2131(2) .89035(12) .76176(18) .0406(5) Uani d . 1 . . C C12 .2838(2) .85670(14) .7015(2) .0512(6) Uani d . 1 . . C H12 .3290 .8154 .7311 .062(8) Uiso calc R 1 . . H C13 .2871(3) .88420(17) .5982(2) .0674(8) Uani d . 1 . . C H13 .3338 .8611 .5579 .086(10) Uiso calc R 1 . . H C14 .2219(3) .94566(18) .5544(2) .0727(8) Uani d . 1 . . C H14 .2252 .9642 .4849 .090(10) Uiso calc R 1 . . H C15 .1519(3) .97995(15) .6128(2) .0678(8) Uani d . 1 . . C H15 .1076 1.0214 .5827 .076(9) Uiso calc R 1 . . H C16 .1476(2) .95245(13) .7168(2) .0525(6) Uani d . 1 . . C H16 .1005 .9757 .7566 .053(7) Uiso calc R 1 . . H C17 -.2805(2) .89605(14) 1.0673(2) .0575(7) Uani d . 1 . . C H17 -.2358 .9406 1.0972 .076(9) Uiso calc R 1 . . H C18 -.4111(3) .9127(2) .9835(3) .0911(11) Uani d . 1 . . C H181 -.4028 .9430 .9232 .114(13) Uiso calc R 1 . . H H182 -.4609 .9365 1.0237 .104(12) Uiso calc R 1 . . H H183 -.4527 .8691 .9506 .130(17) Uiso calc R 1 . . H C19 -.2839(3) .8500(2) 1.1659(3) .0819(10) Uani d . 1 . . C H191 -.3196 .8044 1.1371 .118(14) Uiso calc R 1 . . H H192 -.3353 .8723 1.2058 .104(12) Uiso calc R 1 . . H H193 -.1989 .8436 1.2183 .103(11) Uiso calc R 1 . . H C20 .2085(2) .91338(12) 1.22169(17) .0389(5) Uani d . 1 . . C C21 .1677(2) .98391(13) 1.2026(2) .0482(6) Uani d . 1 . . C H21 .0841 .9936 1.1574 .055(7) Uiso calc R 1 . . H C22 .2495(3) 1.03987(14) 1.2498(2) .0591(7) Uani d . 1 . . C H22 .2211 1.0866 1.2346 .065(8) Uiso calc R 1 . . H C23 .3724(3) 1.02676(16) 1.3190(2) .0658(8) Uani d . 1 . . C H23 .4274 1.0644 1.3501 .082(9) Uiso calc R 1 . . H C24 .4133(3) .95762(16) 1.3417(2) .0630(7) Uani d . 1 . . C H24 .4959 .9485 1.3895 .076(9) Uiso calc R 1 . . H C25 .3325(2) .90106(14) 1.29401(19) .0495(6) Uani d . 1 . . C H25 .3615 .8545 1.3105 .050(7) Uiso calc R 1 . . H 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 S1 .0518(3) .0334(3) .0408(3) .0034(3) .0183(3) .0025(2) S2 .0334(3) .0609(4) .0465(3) -.0060(3) .0066(2) -.0105(3) F1 .0568(9) .0636(9) .0698(9) -.0202(7) .0165(7) .0135(8) F2 .0926(12) .0901(12) .0453(8) -.0128(9) .0304(8) .0080(8) F3 .0528(9) .0662(10) .0726(10) .0034(7) .0082(7) .0315(8) O1 .0282(8) .0789(12) .0607(10) .0007(8) .0102(7) -.0039(9) N1 .0452(10) .0384(11) .0445(10) .0035(8) .0181(9) .0000(8) N2 .0315(9) .0555(12) .0436(11) -.0001(8) .0131(8) -.0003(9) C1 .0367(11) .0412(13) .0367(11) -.0015(9) .0140(9) -.0028(9) C2 .0396(12) .0349(11) .0439(12) .0004(9) .0144(10) .0032(9) C3 .0370(12) .0526(14) .0567(14) .0058(11) .0128(11) .0074(12) C4 .058(3) .073(4) .081(6) .029(3) .020(4) .019(4) C5 .100(7) .040(4) .133(10) .022(5) .070(7) .023(5) C6 .0668(16) .0349(12) .0636(16) .0003(11) .0256(13) .0044(11) C4A .074(7) .070(9) .067(10) .035(7) .007(7) -.004(7) C5A .102(11) .057(10) .043(7) .030(9) .009(8) -.003(7) C7 .0304(10) .0353(11) .0384(11) -.0026(9) .0076(9) .0018(9) C8 .0319(11) .0543(14) .0480(13) -.0014(10) .0125(10) .0032(11) C9 .0325(11) .0447(12) .0353(11) -.0009(9) .0104(9) .0016(9) C10 .0472(14) .0591(15) .0437(13) -.0068(12) .0128(11) .0074(12) C11 .0407(12) .0432(13) .0383(12) -.0078(10) .0133(10) -.0022(10) C12 .0511(14) .0592(16) .0473(14) .0014(12) .0213(11) -.0018(12) C13 .0709(18) .087(2) .0555(16) -.0028(16) .0358(15) -.0027(15) C14 .091(2) .084(2) .0486(16) -.0099(18) .0304(16) .0076(15) C15 .089(2) .0598(18) .0525(16) .0052(16) .0207(15) .0146(14) C16 .0651(16) .0493(14) .0462(13) .0021(12) .0225(12) .0027(11) C17 .0450(14) .0549(16) .0792(19) .0014(12) .0291(13) .0019(13) C18 .0536(18) .111(3) .119(3) .031(2) .0411(19) .045(3) C19 .0578(19) .106(3) .088(2) .0074(19) .0318(18) .020(2) C20 .0391(12) .0462(13) .0315(11) -.0034(10) .0117(9) -.0019(10) C21 .0486(14) .0516(15) .0428(13) .0018(11) .0126(11) -.0033(11) C22 .0785(19) .0461(16) .0514(14) -.0061(13) .0194(14) -.0056(12) C23 .0712(19) .0637(18) .0579(16) -.0237(15) .0147(15) -.0179(14) C24 .0467(15) .078(2) .0546(16) -.0114(14) .0026(13) -.0160(14) C25 .0453(13) .0553(16) .0425(13) -.0003(12) .0069(11) -.0047(11) 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 for Crystallography (1992, Vol.C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol.C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol.C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol.C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol.C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; International Tables for Crystallography (1992, Vol.C, Tables 4.2.6.8 and 6.1.1.4) ; loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 7 4 0 1 11 -5 3 4 -8 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 C1 S1 C7 87.81(10) yes C8 S2 C7 88.11(10) yes C8 O1 C17 118.06(19) no C1 N1 C2 112.89(17) yes C8 N2 C9 111.43(18) yes N1 C1 C11 123.61(19) no N1 C1 S1 117.01(16) yes C11 C1 S1 119.38(16) no N1 C2 C6 107.07(18) no N1 C2 C3 106.08(17) no C6 C2 C3 103.27(18) no N1 C2 C7 105.13(16) yes C6 C2 C7 117.00(18) no C3 C2 C7 117.48(18) no C4 C3 C2 103.0(4) no C4A C3 C2 106.2(6) no C4 C3 H31 111.2 no C2 C3 H31 111.2 no C4 C3 H32 111.2 no C2 C3 H32 111.2 no H31 C3 H32 109.1 no C4A C3 H31A 110.5 no C2 C3 H31A 110.5 no C4A C3 H32A 110.5 no C2 C3 H32A 110.5 no H31A C3 H32A 108.7 no C3 C4 C5 104.5(6) no C3 C4 H41 110.9 no C5 C4 H41 110.9 no C3 C4 H42 110.9 no C5 C4 H42 110.9 no H41 C4 H42 108.9 no C4 C5 C6 108.4(6) no C4 C5 H51 110.0 no C6 C5 H51 110.0 no C4 C5 H52 110.0 no C6 C5 H52 110.0 no H51 C5 H52 108.4 no C5 C6 C2 103.8(4) no C5A C6 C2 104.0(7) no C5 C6 H61 111.0 no C2 C6 H61 111.0 no C5 C6 H62 111.0 no C2 C6 H62 111.0 no H61 C6 H62 109.0 no C5A C6 H61A 111.0 no C2 C6 H61A 111.0 no C5A C6 H62A 111.0 no C2 C6 H62A 111.0 no H61A C6 H62A 109.0 no C5A C4A C3 107.1(11) no C5A C4A H41A 110.3 no C3 C4A H41A 110.3 no C5A C4A H42A 110.3 no C3 C4A H42A 110.3 no H41A C4A H42A 108.6 no C4A C5A C6 102.4(11) no C4A C5A H51A 111.3 no C6 C5A H51A 111.3 no C4A C5A H52A 111.3 no C6 C5A H52A 111.3 no H51A C5A H52A 109.2 no C2 C7 C9 128.94(17) yes C2 C7 S2 106.77(14) yes C9 C7 S2 103.82(13) yes C2 C7 S1 102.21(13) yes C9 C7 S1 107.07(14) yes S2 C7 S1 106.40(10) yes N2 C8 O1 126.5(2) yes N2 C8 S2 120.65(17) yes O1 C8 S2 112.90(17) yes N2 C9 C20 109.07(17) no N2 C9 C10 102.94(17) no C20 C9 C10 110.20(17) no N2 C9 C7 106.98(16) yes C20 C9 C7 112.79(16) no C10 C9 C7 114.23(18) no F2 C10 F1 106.41(19) no F2 C10 F3 106.90(19) no F1 C10 F3 105.3(2) no F2 C10 C9 110.4(2) no F1 C10 C9 113.06(18) no F3 C10 C9 114.25(18) no C16 C11 C12 118.9(2) no C16 C11 C1 121.4(2) no C12 C11 C1 119.7(2) no C13 C12 C11 120.4(3) no C13 C12 H12 119.8 no C11 C12 H12 119.8 no C14 C13 C12 120.3(3) no C14 C13 H13 119.9 no C12 C13 H13 119.9 no C13 C14 C15 120.3(3) no C13 C14 H14 119.8 no C15 C14 H14 119.8 no C14 C15 C16 119.8(3) no C14 C15 H15 120.1 no C16 C15 H15 120.1 no C11 C16 C15 120.3(2) no C11 C16 H16 119.8 no C15 C16 H16 119.8 no O1 C17 C19 110.6(2) no O1 C17 C18 104.1(2) no C19 C17 C18 113.4(2) no O1 C17 H17 109.5 no C19 C17 H17 109.5 no C18 C17 H17 109.5 no C17 C18 H181 109.5 no C17 C18 H182 109.5 no H181 C18 H182 109.5 no C17 C18 H183 109.5 no H181 C18 H183 109.5 no H182 C18 H183 109.5 no C17 C19 H191 109.5 no C17 C19 H192 109.5 no H191 C19 H192 109.5 no C17 C19 H193 109.5 no H191 C19 H193 109.5 no H192 C19 H193 109.5 no C21 C20 C25 117.7(2) no C21 C20 C9 118.47(19) no C25 C20 C9 123.8(2) no C22 C21 C20 121.0(2) no C22 C21 H21 119.5 no C20 C21 H21 119.5 no C23 C22 C21 120.5(3) no C23 C22 H22 119.8 no C21 C22 H22 119.8 no C24 C23 C22 119.4(3) no C24 C23 H23 120.3 no C22 C23 H23 120.3 no C23 C24 C25 120.7(3) no C23 C24 H24 119.6 no C25 C24 H24 119.6 no C24 C25 C20 120.7(2) no C24 C25 H25 119.7 no C20 C25 H25 119.7 no 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 S1 C1 . 1.772(2) yes S1 C7 . 1.849(2) yes S2 C8 . 1.753(2) yes S2 C7 . 1.842(2) yes F1 C10 . 1.339(3) no F2 C10 . 1.335(3) no F3 C10 . 1.340(3) no O1 C8 . 1.333(3) yes O1 C17 . 1.469(3) no N1 C1 . 1.275(3) yes N1 C2 . 1.487(3) yes N2 C8 . 1.270(3) yes N2 C9 . 1.476(3) yes C1 C11 . 1.475(3) yes C2 C6 . 1.542(3) no C2 C3 . 1.546(3) no C2 C7 . 1.573(3) yes C3 C4 . 1.517(7) no C3 C4A . 1.538(12) no C3 H31 . .97 no C3 H32 . .97 no C3 H31A . .97 no C3 H32A . .97 no C4 C5 . 1.528(8) no C4 H41 . .97 no C4 H42 . .97 no C5 C6 . 1.529(7) no C5 H51 . .97 no C5 H52 . .97 no C6 C5A . 1.532(13) no C6 H61 . .97 no C6 H62 . .97 no C6 H61A . .97 no C6 H62A . .97 no C4A C5A . 1.528(14) no C4A H41A . .97 no C4A H42A . .97 no C5A H51A . .97 no C5A H52A . .97 no C7 C9 . 1.598(3) yes C9 C10 . 1.550(3) yes C9 C20 . 1.544(3) yes C11 C16 . 1.388(3) no C11 C12 . 1.390(3) no C12 C13 . 1.377(3) no C12 H12 . .93 no C13 C14 . 1.373(4) no C13 H13 . .93 no C14 C15 . 1.374(4) no C14 H14 . .93 no C15 C16 . 1.389(3) no C15 H15 . .93 no C16 H16 . .93 no C17 C19 . 1.494(4) no C17 C18 . 1.512(4) no C17 H17 . .98 no C18 H181 . .96 no C18 H182 . .96 no C18 H183 . .96 no C19 H191 . .96 no C19 H192 . .96 no C19 H193 . .96 no C20 C21 . 1.392(3) no C20 C25 . 1.393(3) no C21 C22 . 1.385(3) no C21 H21 . .93 no C22 C23 . 1.374(4) no C22 H22 . .93 no C23 C24 . 1.371(4) no C23 H23 . .93 no C24 C25 . 1.389(3) no C24 H24 . .93 no C25 H25 . .93 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 C2 N1 C1 C11 174.31(19) no C2 N1 C1 S1 -4.6(2) yes C7 S1 C1 N1 -17.75(17) no C7 S1 C1 C11 163.29(17) no C1 N1 C2 C6 154.57(19) no C1 N1 C2 C3 -95.7(2) no C1 N1 C2 C7 29.5(2) no N1 C2 C3 C4 -70.8(5) no C6 C2 C3 C4 41.7(5) no C7 C2 C3 C4 172.1(5) no N1 C2 C3 C4A -92.7(11) no C6 C2 C3 C4A 19.8(11) no C7 C2 C3 C4A 150.2(11) no C4A C3 C4 C5 67(2) no C2 C3 C4 C5 -34.5(10) no C3 C4 C5 C6 14.7(13) no C4 C5 C6 C5A 103(11) no C4 C5 C6 C2 11.0(11) no N1 C2 C6 C5 79.6(5) no C3 C2 C6 C5 -32.1(5) no C7 C2 C6 C5 -162.8(5) no N1 C2 C6 C5A 73.9(8) no C3 C2 C6 C5A -37.8(8) no C7 C2 C6 C5A -168.5(8) no C4 C3 C4A C5A -79(2) no C2 C3 C4A C5A 5(2) yes C3 C4A C5A C6 -28(2) no C5 C6 C5A C4A -48(10) no C2 C6 C5A C4A 41.0(17) no N1 C2 C7 C9 -162.98(19) no C6 C2 C7 C9 78.4(3) no C3 C2 C7 C9 -45.3(3) no N1 C2 C7 S2 72.68(17) no C6 C2 C7 S2 -45.9(2) no C3 C2 C7 S2 -169.68(15) no N1 C2 C7 S1 -38.85(17) no C6 C2 C7 S1 -157.47(17) no C3 C2 C7 S1 78.79(19) no C8 S2 C7 C2 161.44(15) no C8 S2 C7 C9 22.85(14) no C8 S2 C7 S1 -89.95(12) no C1 S1 C7 C2 31.23(14) no C1 S1 C7 C9 168.89(14) no C1 S1 C7 S2 -80.57(11) no C9 N2 C8 O1 173.1(2) no C9 N2 C8 S2 -7.2(3) yes C17 O1 C8 N2 -5.6(4) no C17 O1 C8 S2 174.68(16) no C7 S2 C8 N2 -11.1(2) no C7 S2 C8 O1 168.60(18) no C8 N2 C9 C20 147.47(19) no C8 N2 C9 C10 -95.5(2) no C8 N2 C9 C7 25.2(2) no C2 C7 C9 N2 -156.37(19) no S2 C7 C9 N2 -30.87(18) no S1 C7 C9 N2 81.45(17) no C2 C7 C9 C20 83.7(2) no S2 C7 C9 C20 -150.79(14) no S1 C7 C9 C20 -38.5(2) no C2 C7 C9 C10 -43.2(3) no S2 C7 C9 C10 82.35(18) no S1 C7 C9 C10 -165.33(15) no N2 C9 C10 F2 -64.3(2) no C20 C9 C10 F2 51.9(2) no C7 C9 C10 F2 -179.87(17) no N2 C9 C10 F1 54.8(2) no C20 C9 C10 F1 171.03(18) no C7 C9 C10 F1 -60.8(2) no N2 C9 C10 F3 175.20(19) no C20 C9 C10 F3 -68.6(2) no C7 C9 C10 F3 59.6(2) no N1 C1 C11 C16 158.7(2) no S1 C1 C11 C16 -22.4(3) yes N1 C1 C11 C12 -20.0(3) yes S1 C1 C11 C12 158.83(17) no C16 C11 C12 C13 -0.8(4) no C1 C11 C12 C13 178.0(2) no C11 C12 C13 C14 0.8(4) no C12 C13 C14 C15 -0.5(5) no C13 C14 C15 C16 0.3(5) no C12 C11 C16 C15 0.5(4) no C1 C11 C16 C15 -178.2(2) no C14 C15 C16 C11 -0.3(4) no C8 O1 C17 C19 -73.4(3) no C8 O1 C17 C18 164.5(2) no N2 C9 C20 C21 -25.6(2) yes C10 C9 C20 C21 -138.0(2) no C7 C9 C20 C21 93.1(2) no N2 C9 C20 C25 156.3(2) no C10 C9 C20 C25 44.0(3) no C7 C9 C20 C25 -85.0(2) no C25 C20 C21 C22 2.8(3) no C9 C20 C21 C22 -175.4(2) no C20 C21 C22 C23 -1.5(4) no C21 C22 C23 C24 -0.5(4) no C22 C23 C24 C25 1.1(4) no C23 C24 C25 C20 0.3(4) no C21 C20 C25 C24 -2.2(3) no C9 C20 C25 C24 175.9(2) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139055907