#------------------------------------------------------------------------------ #$Date: 2026-08-29 16:28:54 +0100 (Sat, 29 Aug 2026) $ #$Revision: 306805 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/74/1577476.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_1577476 loop_ _publ_author_name 'Moriguchi, Tetsuji' 'Sasaki, Misa' 'Miyoshi, Noriko' _publ_section_title ; 2,9-Di-methyl-phenanthro[2,1-b:6,5-b']di-thio-phene. ; _journal_coeditor_code HB4565 _journal_issue 'Pt 7' _journal_name_full IUCrData _journal_page_first x260700 _journal_paper_doi 10.1107/S2414314626007005 _journal_volume 11 _journal_year 2026 _chemical_absolute_configuration unk _chemical_formula_iupac 'C20 H14 S2' _chemical_formula_moiety 'C20 H14 S2' _chemical_formula_sum 'C20 H14 S2' _chemical_formula_weight 318.466 _chemical_name_systematic ; 2,9-Dimethylphenanthro[2,1-b:6,5-b']dithiophene ; _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_primary iterative _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.5043(17) _cell_length_b 13.456(3) _cell_length_c 17.082(4) _cell_measurement_reflns_used 6305 _cell_measurement_temperature 90(2) _cell_measurement_theta_max 25.08 _cell_measurement_theta_min 2.38 _cell_volume 1495.0(6) _computing_cell_refinement ; SAINT (Bruker, 2009) ; _computing_data_collection ; APEX2 (Bruker, 2009) ; _computing_data_reduction ; SAINT (Bruker, 2009) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) ; _computing_publication_material ; OLEX2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; olex2.refine (Bourhis et al., 2015) ; _computing_structure_solution ; olex2.solve (Bourhis et al., 2015) ; _diffrn_ambient_temperature 90.2 _diffrn_detector_area_resol_mean 8 _diffrn_measured_fraction_theta_full 0.9974 _diffrn_measured_fraction_theta_max 0.9974 _diffrn_measurement_device_type 'Bruker SMART APEX CCD' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0372 _diffrn_reflns_av_unetI/netI 0.0252 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 14478 _diffrn_reflns_theta_full 25.1372 _diffrn_reflns_theta_max 25.14 _diffrn_reflns_theta_min 2.38 _diffrn_source 'sealed tube' _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.349 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.6113 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS (Bruker, 2009) ; _exptl_crystal_colour 'clear light yellow' _exptl_crystal_density_diffrn 1.415 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 665.274 _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.1976 _refine_diff_density_min -0.1724 _refine_ls_abs_structure_details ; Hooft et al. (2010) ; _refine_ls_abs_structure_Flack -0.03(3) _refine_ls_goodness_of_fit_ref 1.0818 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 255 _refine_ls_number_reflns 2666 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.0818 _refine_ls_R_factor_all 0.0287 _refine_ls_R_factor_gt 0.0265 _refine_ls_shift/su_max 0.0007 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+0.2686P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0636 _refine_ls_wR_factor_ref 0.0647 _reflns_number_gt 2543 _reflns_number_total 2666 _reflns_threshold_expression I>=2u(I) _cod_data_source_file hb4565.cif _cod_data_source_block I _cod_original_cell_volume 1495.0(7) _cod_original_sg_symbol_Hall ' P 2ac 2ab' _cod_database_code 1577476 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 x+1/2,-y+1/2,-z 3 -x,y+1/2,-z+1/2 4 -x+1/2,-y,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_occupancy S S1 -0.04847(9) 0.63225(4) 1.13345(3) 0.02673(13) Uani 1.000000 S S2 0.15028(9) 0.18292(4) 0.70895(3) 0.02671(13) Uani 1.000000 C C1 -0.3530(4) 0.68925(17) 1.02692(15) 0.0332(5) Uani 1.000000 H H1a -0.377(4) 0.701(2) 0.9739(18) 0.062(9) Uiso 1.000000 H H1b -0.484(5) 0.660(2) 1.0463(16) 0.067(9) Uiso 1.000000 H H1c -0.336(5) 0.751(2) 1.0483(16) 0.068(9) Uiso 1.000000 C C20 0.4911(4) 0.05841(19) 0.68237(14) 0.0383(6) Uani 1.000000 H H20a 0.628(5) 0.047(2) 0.6963(16) 0.055(8) Uiso 1.000000 H H20b 0.424(5) -0.007(2) 0.6861(16) 0.066(9) Uiso 1.000000 H H20c 0.484(4) 0.0714(19) 0.6294(16) 0.055(8) Uiso 1.000000 C C2 -0.1704(3) 0.62557(14) 1.04301(11) 0.0245(4) Uani 1.000000 C C3 -0.0746(3) 0.56109(13) 0.99428(11) 0.0214(4) Uani 1.000000 H H3 -0.121(3) 0.5547(14) 0.9429(11) 0.018(5) Uiso 1.000000 C C4 0.1031(3) 0.51287(13) 1.02696(10) 0.0193(4) Uani 1.000000 C C5 0.1397(3) 0.54895(13) 1.10359(11) 0.0224(4) Uani 1.000000 C C19 0.3958(3) 0.13846(14) 0.73123(11) 0.0264(5) Uani 1.000000 C C18 0.4745(3) 0.18496(14) 0.79448(11) 0.0240(4) Uani 1.000000 H H18 0.598(3) 0.1690(15) 0.8135(11) 0.020(5) Uiso 1.000000 C C17 0.3420(3) 0.25900(13) 0.82838(10) 0.0201(4) Uani 1.000000 C C16 0.1569(3) 0.26534(13) 0.78785(10) 0.0215(4) Uani 1.000000 C C6 0.3123(3) 0.52437(14) 1.14820(11) 0.0252(4) Uani 1.000000 H H6 0.332(3) 0.5511(15) 1.2015(13) 0.030(6) Uiso 1.000000 C C7 0.4554(4) 0.46387(14) 1.11539(11) 0.0237(4) Uani 1.000000 H H7 0.572(3) 0.4467(14) 1.1416(11) 0.015(5) Uiso 1.000000 C C15 -0.0010(3) 0.32809(14) 0.81307(11) 0.0225(4) Uani 1.000000 H H15 -0.128(4) 0.3298(15) 0.7842(12) 0.031(6) Uiso 1.000000 C C14 0.0304(3) 0.38536(13) 0.87894(11) 0.0208(4) Uani 1.000000 H H14 -0.086(3) 0.4230(13) 0.8932(10) 0.013(5) Uiso 1.000000 C C10 0.5811(3) 0.35708(14) 1.00967(11) 0.0227(4) Uani 1.000000 H H10 0.710(3) 0.3506(14) 1.0398(11) 0.025(6) Uiso 1.000000 C C11 0.5574(3) 0.30801(14) 0.94137(11) 0.0222(4) Uani 1.000000 H H11 0.655(3) 0.2674(15) 0.9225(11) 0.023(5) Uiso 1.000000 C C9 0.2457(3) 0.44063(12) 0.99489(11) 0.0176(4) Uani 1.000000 C C13 0.2158(3) 0.38424(13) 0.92283(10) 0.0176(4) Uani 1.000000 C C8 0.4253(3) 0.42170(13) 1.03969(10) 0.0205(4) Uani 1.000000 C C12 0.3746(3) 0.31869(13) 0.89681(10) 0.0184(4) Uani 1.000000 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 0.0315(3) 0.0248(2) 0.0239(2) 0.0001(2) 0.0038(2) -0.0052(2) S2 0.0352(3) 0.0251(2) 0.0199(2) 0.0027(2) -0.0002(2) -0.0034(2) C1 0.0330(13) 0.0281(11) 0.0384(13) 0.0082(11) 0.0022(11) -0.0012(10) C20 0.0516(18) 0.0365(13) 0.0269(12) 0.0172(12) -0.0013(11) -0.0066(10) C2 0.0261(10) 0.0200(9) 0.0275(10) -0.0017(9) 0.0033(9) 0.0010(8) C3 0.0258(11) 0.0176(9) 0.0207(10) -0.0041(8) -0.0023(9) 0.0013(8) C4 0.0228(11) 0.0155(9) 0.0197(9) -0.0051(7) 0.0022(7) 0.0025(7) C5 0.0262(11) 0.0187(9) 0.0223(9) -0.0043(8) 0.0045(9) -0.0002(7) C19 0.0369(13) 0.0197(9) 0.0226(9) 0.0063(9) 0.0025(9) 0.0033(8) C18 0.0275(11) 0.0198(9) 0.0248(9) 0.0054(9) 0.0011(9) 0.0054(9) C17 0.0263(10) 0.0153(8) 0.0187(8) -0.0001(8) 0.0063(9) 0.0047(7) C16 0.0290(10) 0.0186(9) 0.0169(8) -0.0026(8) 0.0018(9) 0.0003(7) C6 0.0322(12) 0.0233(9) 0.0202(10) -0.0066(9) -0.0022(9) -0.0002(8) C7 0.0239(10) 0.0220(10) 0.0251(10) -0.0033(9) -0.0076(9) 0.0060(8) C15 0.0191(11) 0.0265(10) 0.0218(9) -0.0018(8) -0.0012(8) -0.0004(8) C14 0.0195(9) 0.0200(9) 0.0229(9) 0.0014(8) 0.0013(8) -0.0007(8) C10 0.0210(11) 0.0200(9) 0.0271(10) 0.0006(8) -0.0028(9) 0.0068(8) C11 0.0219(10) 0.0161(9) 0.0286(10) 0.0012(9) 0.0026(9) 0.0038(8) C9 0.0183(9) 0.0133(8) 0.0212(9) -0.0028(7) 0.0020(8) 0.0049(7) C13 0.0198(10) 0.0147(9) 0.0184(9) -0.0024(7) 0.0027(7) 0.0049(7) C8 0.0241(11) 0.0146(9) 0.0227(9) -0.0025(8) -0.0001(8) 0.0060(7) C12 0.0192(9) 0.0156(8) 0.0205(8) -0.0015(8) 0.0030(8) 0.0061(8) loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.21560 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' 0.00313 0.00162 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' H 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.00304 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' S 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360 56.17200 0.86690 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' 0.12485 0.12449 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l 1 0 0 -1 0 0 -1 0 0 -1 0 0 -2 0 0 -2 0 0 2 0 0 -3 0 0 3 0 0 3 0 0 -3 0 0 4 0 0 -4 0 0 -4 0 0 4 0 0 -5 0 0 5 0 0 -5 0 0 6 0 0 -6 0 0 -6 0 0 7 0 0 -7 0 0 0 -1 0 0 1 0 0 1 0 1 -1 0 -1 1 0 -1 -1 0 -1 -1 0 -1 -1 0 1 1 0 -1 1 0 -2 -1 0 -2 1 0 -2 1 0 2 1 0 2 -1 0 -2 1 0 -2 -1 0 -3 1 0 -3 -1 0 3 1 0 -3 1 0 3 1 0 3 -1 0 -3 1 0 -3 -1 0 -4 1 0 -4 1 0 4 -1 0 4 1 0 -4 -1 0 -4 -1 0 4 -1 0 4 1 0 5 1 0 -5 1 0 -5 -1 0 -5 -1 0 5 -1 0 -5 1 0 6 -1 0 -6 1 0 6 1 0 -6 -1 0 -6 1 0 -7 1 0 7 -1 0 7 1 0 -7 -1 0 0 2 0 0 -2 0 0 2 0 0 -2 0 1 -2 0 1 -2 0 -1 -2 0 -1 2 0 -1 -2 0 1 2 0 2 -2 0 -2 -2 0 -2 2 0 -2 2 0 2 2 0 -2 2 0 -2 -2 0 -2 -2 0 -3 2 0 -3 2 0 -3 -2 0 -3 -2 0 3 -2 0 3 2 0 3 2 0 -3 2 0 4 -2 0 -4 2 0 -4 -2 0 -4 2 0 -4 2 0 4 2 0 4 2 0 -4 -2 0 -5 -2 0 5 2 0 -5 -2 0 5 -2 0 -5 2 0 -5 2 0 6 -2 0 -6 -2 0 -6 2 0 -6 2 0 6 2 0 7 -2 0 -7 2 0 7 2 0 -7 -2 0 -7 2 0 0 -3 0 0 3 0 0 3 0 0 -3 0 1 3 0 -1 -3 0 1 -3 0 -1 -3 0 1 -3 0 -1 3 0 -2 -3 0 -2 -3 0 2 -3 0 2 -3 0 -2 -3 0 2 3 0 -2 3 0 -2 3 0 -3 3 0 3 -3 0 -3 -3 0 -3 3 0 -3 -3 0 3 3 0 -3 -3 0 4 -3 0 4 3 0 -4 -3 0 -4 -3 0 -4 3 0 4 3 0 -4 3 0 -4 3 0 -5 3 0 -5 -3 0 5 3 0 -5 3 0 5 -3 0 -6 3 0 6 3 0 6 -3 0 -6 -3 0 -6 3 0 -7 3 0 7 3 0 -7 -3 0 -7 3 0 0 4 0 0 4 0 0 -4 0 0 -4 0 1 -4 0 1 4 0 -1 -4 0 1 -4 0 -1 4 0 -1 4 0 -2 -4 0 -2 4 0 -2 -4 0 2 -4 0 2 -4 0 -2 4 0 2 4 0 -3 -4 0 3 4 0 -3 -4 0 3 -4 0 -3 4 0 -3 -4 0 -3 4 0 3 -4 0 4 -4 0 -4 4 0 -4 -4 0 4 -4 0 -4 4 0 4 4 0 4 4 0 5 4 0 5 -4 0 -5 4 0 5 4 0 5 -4 0 -5 -4 0 6 -4 0 -6 4 0 6 -4 0 6 4 0 -6 -4 0 7 4 0 -7 -4 0 7 -4 0 -7 4 0 0 -5 0 0 5 0 0 -5 0 0 5 0 -1 5 0 -1 -5 0 1 -5 0 1 5 0 1 -5 0 1 5 0 -1 5 0 2 -5 0 2 -5 0 2 5 0 -2 -5 0 -2 5 0 -2 5 0 -2 -5 0 -3 -5 0 -3 -5 0 3 -5 0 3 -5 0 -3 5 0 3 5 0 -3 5 0 -4 -5 0 -4 5 0 4 -5 0 4 5 0 4 -5 0 5 -5 0 -5 -5 0 5 5 0 5 -5 0 -5 5 0 5 5 0 -6 5 0 6 5 0 -6 -5 0 6 -5 0 7 5 0 -7 5 0 -7 -5 0 7 -5 0 0 6 0 0 -6 0 0 6 0 0 -6 0 1 6 0 1 -6 0 1 6 0 -1 -6 0 1 -6 0 -1 -6 0 -1 6 0 -1 6 0 -2 6 0 -2 6 0 2 6 0 2 -6 0 2 -6 0 -2 -6 0 -2 -6 0 -3 6 0 -3 -6 0 3 -6 0 -3 -6 0 -3 6 0 3 -6 0 3 6 0 -4 6 0 4 -6 0 4 6 0 -4 -6 0 -5 6 0 5 6 0 -5 -6 0 5 6 0 5 -6 0 6 -6 0 -6 6 0 6 6 0 -6 -6 0 7 6 0 7 -6 0 -7 -6 0 -7 6 0 0 -7 0 0 7 0 0 7 0 0 -7 0 1 7 0 -1 -7 0 -1 7 0 1 7 0 -1 7 0 1 -7 0 1 -7 0 -2 7 0 -2 -7 0 -2 7 0 -2 -7 0 2 -7 0 2 -7 0 2 7 0 3 7 0 -3 -7 0 -3 7 0 3 -7 0 -3 7 0 -3 -7 0 -4 7 0 -4 -7 0 4 -7 0 4 7 0 5 -7 0 5 7 0 5 7 0 -5 -7 0 -5 7 0 6 7 0 6 -7 0 -6 -7 0 -6 7 0 -7 7 0 7 7 0 7 -7 0 0 -8 0 0 8 0 0 -8 0 0 8 0 1 8 0 -1 8 0 1 8 0 1 -8 0 -1 8 0 -1 -8 0 1 -8 0 -2 8 0 2 8 0 -2 -8 0 -2 -8 0 -2 8 0 2 -8 0 -3 -8 0 3 -8 0 3 8 0 -3 8 0 -3 -8 0 -3 8 0 4 8 0 -4 8 0 4 -8 0 -4 -8 0 -4 -8 0 5 8 0 -5 -8 0 5 8 0 -5 8 0 5 -8 0 6 -8 0 -6 -8 0 6 8 0 -6 8 0 0 9 0 0 -9 0 0 -9 0 0 9 0 1 9 0 -1 9 0 -1 9 0 1 -9 0 -1 -9 0 2 -9 0 -2 9 0 2 9 0 -2 9 0 -2 -9 0 -2 -9 0 -3 9 0 -3 9 0 -3 -9 0 3 9 0 3 -9 0 -3 -9 0 4 -9 0 -4 -9 0 4 9 0 -4 9 0 -4 -9 0 5 9 0 5 -9 0 -5 9 0 -5 -9 0 5 9 0 6 9 0 -6 9 0 6 -9 0 -6 -9 0 0 -10 0 0 -10 0 0 10 0 0 10 0 1 -10 0 -1 10 0 -1 10 0 -1 -10 0 1 10 0 -1 -10 0 -2 10 0 2 10 0 -2 -10 0 -2 10 0 2 -10 0 -2 -10 0 3 10 0 -3 10 0 -3 -10 0 3 -10 0 -3 -10 0 -3 10 0 -4 10 0 4 10 0 4 -10 0 -4 -10 0 5 10 0 5 10 0 -5 -10 0 -5 10 0 5 -10 0 -6 10 0 -6 -10 0 6 -10 0 6 10 0 0 -11 0 0 11 0 1 11 0 -1 11 0 -1 -11 0 -1 -11 0 1 -11 0 -1 11 0 -2 11 0 2 11 0 -2 -11 0 -2 -11 0 2 -11 0 -2 11 0 -3 11 0 -3 -11 0 -3 11 0 -3 -11 0 3 -11 0 3 11 0 4 11 0 -4 -11 0 -4 11 0 4 -11 0 5 11 0 5 11 0 -5 -11 0 5 -11 0 0 -12 0 0 12 0 -1 -12 0 -1 12 0 -1 12 0 1 12 0 1 -12 0 -2 -12 0 2 -12 0 -2 -12 0 -2 12 0 -2 12 0 2 12 0 -3 -12 0 -3 12 0 -3 -12 0 -3 12 0 3 -12 0 3 12 0 4 -12 0 4 12 0 -4 -12 0 -4 12 0 -5 12 0 5 12 0 5 -12 0 5 12 0 -5 -12 0 0 13 0 0 -13 0 -1 -13 0 1 13 0 1 -13 0 -1 13 0 -2 -13 0 -2 13 0 2 13 0 2 -13 0 -2 13 0 -3 -13 0 -3 -13 0 -3 13 0 -3 13 0 3 -13 0 3 13 0 4 13 0 4 -13 0 -4 -13 0 -4 13 0 0 -14 0 0 14 0 -1 14 0 1 14 0 -1 -14 0 1 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-8 17 1 -8 17 -1 8 17 1 8 -17 -1 -8 -17 -1 8 -17 1 -8 -17 -1 -8 17 1 8 17 0 0 -18 0 0 -18 0 0 18 1 0 18 -1 0 -18 1 0 -18 -1 0 -18 -1 0 18 -2 0 18 2 0 -18 -2 0 -18 -2 0 -18 2 0 18 -3 0 -18 3 0 -18 -3 0 18 3 0 18 0 -1 -18 0 -1 -18 0 -1 18 0 1 -18 0 1 18 0 1 -18 -1 -1 -18 -1 1 18 1 -1 18 1 1 -18 -1 -1 -18 1 1 -18 1 1 18 -1 1 -18 -1 -1 18 -1 1 -18 1 -1 -18 2 -1 18 -2 1 18 -2 -1 -18 2 1 -18 -2 -1 -18 2 -1 -18 -2 -1 18 2 1 18 -2 1 -18 -3 -1 -18 -3 -1 -18 3 -1 18 -3 1 18 -3 1 -18 3 -1 -18 3 1 18 -3 -1 18 0 -2 -18 0 2 18 0 2 -18 0 -2 -18 0 2 -18 0 -2 18 -1 2 18 1 2 -18 -1 -2 -18 1 -2 18 -1 -2 -18 1 2 -18 -1 2 -18 1 2 18 1 -2 -18 -1 -2 18 -2 2 18 2 -2 18 2 2 -18 -2 -2 -18 -2 -2 -18 2 -2 -18 -2 -2 18 2 2 18 -2 2 -18 3 -2 18 -3 -2 -18 3 2 -18 -3 2 18 -3 -2 -18 -3 2 -18 3 2 18 -3 -2 18 3 -2 -18 0 -3 -18 0 -3 18 0 3 18 0 -3 -18 0 3 -18 -1 3 18 1 3 -18 1 3 -18 -1 -3 -18 -1 -3 -18 1 -3 18 -1 3 -18 -1 -3 18 1 -3 -18 1 3 18 2 -3 18 -2 -3 -18 -2 -3 -18 2 3 -18 -2 3 18 2 -3 -18 2 3 18 -2 3 -18 -2 -3 18 3 3 -18 3 -3 18 -3 -3 -18 -3 3 18 3 3 18 -3 3 -18 -3 -3 18 3 -3 -18 0 -4 18 0 4 -18 0 4 18 0 -4 -18 0 4 18 -1 -4 -18 1 -4 18 1 4 -18 -1 4 18 1 -4 -18 1 4 18 1 4 18 -1 4 -18 -1 -4 18 2 4 -18 -2 4 18 -2 -4 -18 2 -4 18 -2 -4 18 2 4 18 2 -4 -18 -2 4 -18 2 4 18 -3 -4 -18 3 4 -18 -3 4 18 3 -4 18 3 -4 -18 -3 -4 18 3 4 18 -3 4 -18 0 5 18 0 5 18 0 -5 -18 0 -5 18 0 5 -18 -1 5 18 1 5 -18 1 -5 18 -1 -5 -18 -1 -5 18 1 5 18 -1 5 -18 1 -5 -18 1 5 18 -2 5 18 -2 -5 -18 2 -5 18 -2 5 -18 2 5 18 2 -5 -18 2 5 18 -2 -5 18 0 6 -18 0 6 18 0 6 18 0 -6 -18 0 -6 18 -1 6 18 1 -6 18 1 6 -18 -1 -6 -18 -1 -6 18 1 6 18 1 -6 -18 1 6 18 -1 6 -18 2 -6 18 -2 6 18 -2 -6 -18 2 -6 -18 -2 6 -18 -2 -6 18 2 6 18 0 7 18 0 7 18 0 -7 -18 0 -7 18 0 7 -18 1 7 -18 -1 7 18 1 -7 18 -1 -7 -18 -1 7 -18 1 -7 -18 -1 -7 18 1 7 18 0 0 -19 0 0 -19 0 0 19 1 0 -19 -1 0 -19 -1 0 19 -1 0 -19 1 0 19 -2 0 -19 2 0 19 2 0 -19 -2 0 19 -2 0 -19 0 -1 -19 0 -1 19 0 1 -19 0 1 -19 0 1 19 0 -1 -19 -1 -1 -19 1 1 -19 1 -1 19 -1 1 19 -1 -1 -19 1 -1 -19 -1 -1 19 -1 1 -19 -1 1 -19 1 1 19 2 1 -19 -2 -1 -19 -2 -1 -19 2 -1 19 -2 1 19 2 1 19 -2 -1 19 -2 1 -19 2 -1 -19 0 -2 -19 0 -2 19 0 2 -19 0 2 -19 0 -2 -19 0 2 19 -1 2 19 1 -2 19 -1 -2 -19 -1 -2 -19 1 2 -19 -1 2 -19 -1 -2 19 1 -2 -19 1 2 19 -2 -2 -19 -2 2 19 2 2 -19 -2 -2 -19 2 -2 19 -2 2 -19 2 -2 -19 -2 -2 19 2 2 19 0 3 19 0 -3 -19 0 -3 19 0 3 -19 -1 -3 -19 -1 -3 -19 1 3 -19 -1 3 19 1 3 -19 1 -3 19 -1 3 -19 -1 -3 19 1 3 19 1 -3 -19 -2 -3 -19 -2 3 19 2 -3 19 2 3 -19 -2 3 -19 2 -3 -19 2 3 19 -2 -3 19 0 -4 19 0 -4 -19 0 4 19 0 4 -19 0 4 19 -1 -4 -19 1 4 -19 -1 4 19 1 -4 19 1 4 19 1 -4 -19 -1 -4 19 1 4 19 -1 4 -19 2 4 -19 -2 4 19 2 -4 19 -2 4 -19 2 -4 -19 2 4 19 2 4 19 -2 -4 19 0 5 19 0 -5 19 0 5 -19 0 -5 -19 0 5 19 -1 5 19 1 5 -19 1 -5 19 -1 -5 -19 1 -5 -19 -1 5 -19 -1 -5 19 1 5 19 1 5 19 0 0 -20 0 0 20 0 0 -20 -1 0 20 -1 0 -20 -1 0 -20 1 0 20 1 0 -20 0 1 -20 0 1 -20 0 1 20 0 -1 20 0 -1 -20 0 -1 -20 1 -1 20 -1 -1 -20 -1 1 20 -1 -1 -20 1 1 -20 -1 -1 20 1 -1 -20 -1 1 -20 1 1 20 0 2 20 0 -2 -20 0 -2 20 0 -2 -20 0 2 -20 1 2 -20 -1 -2 -20 1 -2 20 -1 -2 -20 -1 2 20 1 -2 -20 -1 -2 20 -1 2 -20 1 2 20 0 3 -20 0 3 20 0 -3 -20 0 -3 20 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C5 S1 C2 . . 91.55(10) ? C16 S2 C19 . . 91.54(9) ? H1b C1 H1a . . 105(2) ? H1c C1 H1a . . 104(2) ? H1c C1 H1b . . 109(2) ? C2 C1 H1a . . 114.3(17) ? C2 C1 H1b . . 112.8(16) ? C2 C1 H1c . . 111(2) ? H20b C20 H20a . . 105(2) ? H20c C20 H20a . . 109(2) ? H20c C20 H20b . . 102(2) ? C19 C20 H20a . . 111.5(17) ? C19 C20 H20b . . 115.3(17) ? C19 C20 H20c . . 113.0(16) ? C1 C2 S1 . . 119.84(15) ? C3 C2 S1 . . 111.69(15) ? C3 C2 C1 . . 128.44(19) ? H3 C3 C2 . . 119.4(12) ? C4 C3 C2 . . 114.84(17) ? C4 C3 H3 . . 125.6(12) ? C5 C4 C3 . . 109.83(17) ? C9 C4 C3 . . 132.02(16) ? C9 C4 C5 . . 118.10(17) ? C4 C5 S1 . . 111.97(15) ? C6 C5 S1 . . 124.00(14) ? C6 C5 C4 . . 123.95(18) ? C20 C19 S2 . . 120.21(17) ? C18 C19 S2 . . 111.24(15) ? C18 C19 C20 . . 128.6(2) ? H18 C18 C19 . . 121.4(13) ? C17 C18 C19 . . 114.60(19) ? C17 C18 H18 . . 124.0(13) ? C16 C17 C18 . . 111.12(17) ? C12 C17 C18 . . 128.86(19) ? C12 C17 C16 . . 119.94(17) ? C17 C16 S2 . . 111.49(14) ? C15 C16 S2 . . 127.14(16) ? C15 C16 C17 . . 121.29(17) ? H6 C6 C5 . . 121.4(13) ? C7 C6 C5 . . 117.89(18) ? C7 C6 H6 . . 120.7(13) ? H7 C7 C6 . . 121.3(12) ? C8 C7 C6 . . 121.2(2) ? C8 C7 H7 . . 117.4(12) ? H15 C15 C16 . . 119.1(12) ? C14 C15 C16 . . 118.73(18) ? C14 C15 H15 . . 122.1(12) ? H14 C14 C15 . . 113.2(11) ? C13 C14 C15 . . 123.40(18) ? C13 C14 H14 . . 123.3(11) ? C11 C10 H10 . . 120.3(11) ? C8 C10 H10 . . 117.9(11) ? C8 C10 C11 . . 121.75(19) ? H11 C11 C10 . . 121.9(13) ? C12 C11 C10 . . 120.67(19) ? C12 C11 H11 . . 117.5(13) ? C13 C9 C4 . . 125.57(17) ? C8 C9 C4 . . 116.27(16) ? C8 C9 C13 . . 118.12(16) ? C9 C13 C14 . . 123.58(17) ? C12 C13 C14 . . 117.14(16) ? C12 C13 C9 . . 119.14(16) ? C10 C8 C7 . . 118.00(18) ? C9 C8 C7 . . 122.06(18) ? C9 C8 C10 . . 119.93(17) ? C11 C12 C17 . . 120.30(17) ? C13 C12 C17 . . 119.49(17) ? C13 C12 C11 . . 120.08(16) ? 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 C2 . 1.739(2) ? S1 C5 . 1.736(2) ? S2 C19 . 1.747(2) ? S2 C16 . 1.7459(18) ? C1 H1a . 0.93(3) ? C1 H1b . 1.00(3) ? C1 H1c . 0.92(3) ? C1 C2 . 1.490(3) ? C20 H20a . 0.94(3) ? C20 H20b . 0.99(3) ? C20 H20c . 0.92(3) ? C20 C19 . 1.497(3) ? C2 C3 . 1.354(3) ? C3 H3 . 0.931(19) ? C3 C4 . 1.438(3) ? C4 C5 . 1.416(3) ? C4 C9 . 1.451(3) ? C5 C6 . 1.396(3) ? C19 C18 . 1.349(3) ? C18 H18 . 0.89(2) ? C18 C17 . 1.439(3) ? C17 C16 . 1.392(3) ? C17 C12 . 1.434(2) ? C16 C15 . 1.397(3) ? C6 H6 . 0.99(2) ? C6 C7 . 1.358(3) ? C7 H7 . 0.91(2) ? C7 C8 . 1.426(3) ? C15 H15 . 0.96(2) ? C15 C14 . 1.379(3) ? C14 H14 . 0.941(19) ? C14 C13 . 1.420(3) ? C10 H10 . 0.99(2) ? C10 C11 . 1.349(3) ? C10 C8 . 1.431(3) ? C11 H11 . 0.90(2) ? C11 C12 . 1.419(3) ? C9 C13 . 1.459(3) ? C9 C8 . 1.419(3) ? C13 C12 . 1.429(2) ? 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 C1 H1B Cg3 1_455 1.00(3) 2.84(3) 3.714(3) 147(2) C7 H7 Cg2 3_557 0.91(2) 2.962(19) 3.767(2) 148.3(15) C10 H10 Cg5 3_557 0.99(2) 2.960(19) 3.427(2) 110.1(13) 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag S1 C2 C3 C4 . . . . 0.09(16) ? S1 C5 C4 C3 . . . . 3.52(15) ? S1 C5 C4 C9 . . . . -178.57(12) ? S1 C5 C6 C7 . . . . -175.12(16) ? S2 C19 C18 C17 . . . . -0.14(16) ? S2 C16 C17 C18 . . . . -0.96(15) ? S2 C16 C17 C12 . . . . -177.99(11) ? S2 C16 C15 C14 . . . . 177.40(16) ? C1 C2 C3 C4 . . . . 178.1(2) ? C20 C19 C18 C17 . . . . -179.9(2) ? C2 C3 C4 C5 . . . . -2.33(19) ? C2 C3 C4 C9 . . . . -179.85(15) ? C3 C4 C5 C6 . . . . -173.39(14) ? C3 C4 C9 C13 . . . . -12.7(2) ? C3 C4 C9 C8 . . . . 169.6(2) ? C4 C5 C6 C7 . . . . 1.4(2) ? C4 C9 C13 C14 . . . . -7.2(2) ? C4 C9 C13 C12 . . . . 177.26(17) ? C4 C9 C8 C7 . . . . 5.76(19) ? C4 C9 C8 C10 . . . . -175.41(15) ? C5 C6 C7 C8 . . . . -3.8(2) ? C19 C18 C17 C16 . . . . 0.72(19) ? C19 C18 C17 C12 . . . . 177.42(15) ? C18 C17 C16 C15 . . . . 176.11(15) ? C18 C17 C12 C11 . . . . -0.5(2) ? C18 C17 C12 C13 . . . . -176.35(18) ? C17 C16 C15 C14 . . . . 0.8(2) ? C17 C12 C11 C10 . . . . -173.85(17) ? C17 C12 C13 C14 . . . . 0.78(18) ? C17 C12 C13 C9 . . . . 176.65(15) ? C16 C15 C14 C13 . . . . 0.1(2) ? C6 C7 C8 C10 . . . . -178.76(18) ? C6 C7 C8 C9 . . . . 0.1(2) ? C7 C8 C10 C11 . . . . 174.71(17) ? C7 C8 C9 C13 . . . . -172.10(16) ? C15 C14 C13 C9 . . . . -176.58(17) ? C15 C14 C13 C12 . . . . -0.9(2) ? C14 C13 C9 C8 . . . . 170.49(17) ? C14 C13 C12 C11 . . . . -175.03(16) ? C10 C11 C12 C13 . . . . 1.9(2) ? C10 C8 C9 C13 . . . . 6.72(19) ? C11 C12 C13 C9 . . . . 0.84(19) ?