# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full Org.Biomol.Chem. _journal_coden_cambridge 0177 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email craig.forsyth@monash.edu loop_ _publ_author_name 'Sheshanath V. Bhosale' 'Shadi Rivadehi' 'Steven J. Langford' 'Ellen F. Reid' 'Conor F. Hogan' data_as1a _database_code_depnum_ccdc_archive 'CCDC 834006' #TrackingRef 'AS1A.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C26 H24 N4 S6' _chemical_formula_sum 'C26 H24 N4 S6' _chemical_formula_weight 584.85 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' 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' F F 0.0171 0.0103 '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' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 16.337(2) _cell_length_b 9.364(2) _cell_length_c 36.071(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5518.1(14) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour purple _exptl_crystal_size_max 0.01 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.408 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2432 _exptl_absorpt_coefficient_mu 0.520 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.77051 _diffrn_radiation_type ? _diffrn_radiation_source 'Australian Synchrotron' _diffrn_radiation_monochromator silicon _diffrn_measurement_device_type 'Oxford Danyfisk with a Quantum 210r CCD detector' _diffrn_measurement_method 'Phi scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 58422 _diffrn_reflns_av_R_equivalents 0.0446 _diffrn_reflns_av_sigmaI/netI 0.0171 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_theta_min 1.22 _diffrn_reflns_theta_max 26.44 _reflns_number_total 4416 _reflns_number_gt 4102 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Blue Ice' _computing_cell_refinement XDS _computing_data_reduction XDS _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics X-Seed _computing_publication_material CIFTAB _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+5.1593P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4416 _refine_ls_number_parameters 333 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0374 _refine_ls_R_factor_gt 0.0351 _refine_ls_wR_factor_ref 0.1001 _refine_ls_wR_factor_gt 0.0986 _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_restrained_S_all 1.061 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _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 _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.78810(3) 0.51049(5) 0.210500(14) 0.01093(14) Uani 1 1 d . . . S2 S 0.60706(3) 0.50843(5) 0.204997(13) 0.01167(14) Uani 1 1 d . . . S3 S 0.61162(3) 0.28022(5) 0.141015(13) 0.00922(14) Uani 1 1 d . . . S4 S 0.79404(3) 0.27186(5) 0.142140(13) 0.00812(14) Uani 1 1 d . . . S5 S 0.58265(3) 0.72860(5) 0.263903(15) 0.01861(15) Uani 1 1 d . . . S6 S 0.79129(3) 0.73440(6) 0.270139(15) 0.01899(16) Uani 1 1 d . . . N1 N 0.78302(9) -0.09674(16) 0.03489(4) 0.0077(3) Uani 1 1 d . . . N2 N 0.61029(9) -0.10178(16) 0.03899(4) 0.0079(3) Uani 1 1 d . . . N3 N 0.86757(10) -0.27542(17) -0.01191(5) 0.0107(4) Uani 1 1 d . . . N4 N 0.60535(10) -0.41620(17) -0.01366(5) 0.0102(3) Uani 1 1 d . . . C1 C 0.73330(12) 0.62017(19) 0.24187(5) 0.0121(4) Uani 1 1 d . . . C2 C 0.65098(12) 0.61901(19) 0.23929(5) 0.0120(4) Uani 1 1 d . . . C3 C 0.70063(10) 0.4370(2) 0.18919(5) 0.0078(4) Uani 1 1 d . . . C4 C 0.70319(10) 0.3404(2) 0.16166(5) 0.0078(4) Uani 1 1 d . . . C5 C 0.74582(11) 0.15834(18) 0.11009(5) 0.0067(4) Uani 1 1 d . . . C6 C 0.65842(11) 0.15980(18) 0.11043(5) 0.0068(4) Uani 1 1 d . . . C7 C 0.61400(11) 0.07277(19) 0.08728(5) 0.0079(4) Uani 1 1 d . . . H7 H 0.5559 0.0724 0.0883 0.009 Uiso 1 1 calc R . . C8 C 0.65568(11) -0.01604(19) 0.06191(5) 0.0068(4) Uani 1 1 d . . . C9 C 0.74259(11) -0.01564(18) 0.06066(5) 0.0064(4) Uani 1 1 d . . . C10 C 0.78737(11) 0.0720(2) 0.08544(5) 0.0076(4) Uani 1 1 d . . . H10 H 0.8455 0.0714 0.0851 0.009 Uiso 1 1 calc R . . C11 C 0.73867(11) -0.17850(19) 0.01201(5) 0.0071(4) Uani 1 1 d . . . C12 C 0.65014(11) -0.18319(19) 0.01491(5) 0.0070(4) Uani 1 1 d . . . C13 C 0.78423(12) -0.2559(2) -0.01623(6) 0.0107(4) Uani 1 1 d . . . C14 C 0.76336(13) -0.3117(2) -0.05069(6) 0.0189(5) Uani 1 1 d . . . H14 H 0.7102 -0.3140 -0.0613 0.023 Uiso 1 1 calc R . . C15 C 0.83626(13) -0.3645(2) -0.06692(6) 0.0226(5) Uani 1 1 d . . . H15 H 0.8408 -0.4083 -0.0906 0.027 Uiso 1 1 calc R . . C16 C 0.89934(12) -0.3413(2) -0.04236(6) 0.0173(5) Uani 1 1 d . . . H16 H 0.9551 -0.3666 -0.0460 0.021 Uiso 1 1 calc R . . C17 C 0.59868(11) -0.27026(19) -0.00979(5) 0.0084(4) Uani 1 1 d . . . C18 C 0.53951(12) -0.2241(2) -0.03420(6) 0.0125(4) Uani 1 1 d . . . H18 H 0.5215 -0.1285 -0.0374 0.015 Uiso 1 1 calc R . . C19 C 0.51046(12) -0.3459(2) -0.05363(5) 0.0137(4) Uani 1 1 d . . . H19 H 0.4699 -0.3466 -0.0725 0.016 Uiso 1 1 calc R . . C20 C 0.55164(12) -0.4620(2) -0.04014(5) 0.0124(4) Uani 1 1 d . . . H20 H 0.5442 -0.5581 -0.0479 0.015 Uiso 1 1 calc R . . C21 C 0.51730(13) 0.5941(2) 0.28560(6) 0.0183(5) Uani 1 1 d . . . H21A H 0.4676 0.6414 0.2954 0.022 Uiso 1 1 calc R . . H21B H 0.4998 0.5247 0.2665 0.022 Uiso 1 1 calc R . . C22 C 0.55901(13) 0.5137(2) 0.31703(6) 0.0218(5) Uani 1 1 d . . . H22A H 0.5774 0.5827 0.3361 0.026 Uiso 1 1 calc R . . H22B H 0.6080 0.4640 0.3073 0.026 Uiso 1 1 calc R . . C23 C 0.50173(14) 0.4049(2) 0.33482(7) 0.0252(5) Uani 1 1 d . . . H23A H 0.5305 0.3552 0.3549 0.038 Uiso 1 1 calc R . . H23B H 0.4842 0.3354 0.3161 0.038 Uiso 1 1 calc R . . H23C H 0.4537 0.4540 0.3449 0.038 Uiso 1 1 calc R . . C24 C 0.85037(14) 0.6093(2) 0.29836(6) 0.0220(5) Uani 1 1 d . . . H24A H 0.8618 0.5229 0.2834 0.026 Uiso 1 1 calc R . . H24B H 0.9036 0.6538 0.3046 0.026 Uiso 1 1 calc R . . C25 C 0.80935(18) 0.5650(4) 0.33338(8) 0.0536(9) Uani 1 1 d . . . H25A H 0.7586 0.5121 0.3273 0.064 Uiso 1 1 calc R . . H25B H 0.7937 0.6513 0.3476 0.064 Uiso 1 1 calc R . . C26 C 0.8640(3) 0.4712(5) 0.35742(10) 0.0755(12) Uani 1 1 d . . . H26A H 0.8344 0.4442 0.3800 0.113 Uiso 1 1 calc R . . H26C H 0.9136 0.5241 0.3641 0.113 Uiso 1 1 calc R . . H26B H 0.8791 0.3850 0.3436 0.113 Uiso 1 1 calc R . . H3 H 0.8959(14) -0.248(2) 0.0069(6) 0.012(6) Uiso 1 1 d . . . H4 H 0.6390(15) -0.471(3) -0.0008(7) 0.022(6) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0085(3) 0.0117(3) 0.0126(3) -0.00175(19) -0.00131(18) -0.00218(18) S2 0.0079(3) 0.0124(3) 0.0148(3) -0.00371(19) 0.00244(18) -0.00066(18) S3 0.0042(2) 0.0129(3) 0.0106(3) -0.00346(18) 0.00005(17) 0.00053(18) S4 0.0040(3) 0.0109(3) 0.0095(3) -0.00141(18) -0.00110(16) -0.00106(17) S5 0.0252(3) 0.0109(3) 0.0197(3) -0.0038(2) 0.0075(2) 0.0029(2) S6 0.0295(3) 0.0106(3) 0.0169(3) -0.0015(2) -0.0097(2) -0.0048(2) N1 0.0051(7) 0.0084(8) 0.0096(8) 0.0016(6) 0.0006(6) -0.0001(6) N2 0.0055(7) 0.0084(8) 0.0096(8) 0.0017(6) -0.0014(6) 0.0000(6) N3 0.0055(8) 0.0094(8) 0.0172(9) -0.0011(7) 0.0013(7) 0.0002(6) N4 0.0077(8) 0.0076(8) 0.0154(9) -0.0004(7) -0.0041(6) 0.0024(6) C1 0.0193(11) 0.0068(9) 0.0103(10) 0.0003(7) -0.0008(8) -0.0018(8) C2 0.0184(11) 0.0069(9) 0.0106(10) 0.0002(7) 0.0023(8) -0.0015(8) C3 0.0057(9) 0.0081(9) 0.0097(10) 0.0028(8) -0.0003(7) -0.0008(7) C4 0.0047(9) 0.0091(9) 0.0095(9) 0.0022(8) -0.0005(7) -0.0008(7) C5 0.0051(8) 0.0069(8) 0.0081(9) 0.0036(7) -0.0025(7) -0.0013(7) C6 0.0057(9) 0.0072(9) 0.0074(9) 0.0028(7) 0.0017(7) 0.0009(7) C7 0.0025(8) 0.0105(9) 0.0105(9) 0.0012(7) -0.0020(7) 0.0004(7) C8 0.0048(9) 0.0082(9) 0.0073(9) 0.0039(7) -0.0014(7) 0.0004(7) C9 0.0054(9) 0.0065(8) 0.0073(9) 0.0038(7) 0.0013(7) 0.0008(7) C10 0.0019(8) 0.0111(9) 0.0099(10) 0.0030(8) 0.0007(7) 0.0001(7) C11 0.0055(9) 0.0081(9) 0.0078(9) 0.0025(7) -0.0001(7) -0.0002(7) C12 0.0055(9) 0.0079(9) 0.0076(9) 0.0022(7) -0.0010(7) 0.0005(7) C13 0.0048(9) 0.0116(9) 0.0155(11) 0.0005(8) 0.0013(7) -0.0012(7) C14 0.0121(11) 0.0268(11) 0.0179(11) -0.0096(9) 0.0014(8) -0.0033(9) C15 0.0195(11) 0.0267(12) 0.0217(11) -0.0146(9) 0.0088(9) -0.0028(10) C16 0.0124(10) 0.0114(10) 0.0280(12) -0.0047(9) 0.0101(9) 0.0014(8) C17 0.0054(9) 0.0080(9) 0.0120(10) -0.0010(7) 0.0001(7) 0.0005(7) C18 0.0104(10) 0.0100(9) 0.0170(10) 0.0008(8) -0.0052(8) 0.0020(8) C19 0.0121(10) 0.0158(10) 0.0133(10) -0.0007(8) -0.0090(8) 0.0005(8) C20 0.0125(10) 0.0102(9) 0.0145(10) -0.0038(8) -0.0035(8) -0.0011(8) C21 0.0139(10) 0.0196(11) 0.0214(11) -0.0061(9) 0.0070(8) 0.0002(9) C22 0.0163(11) 0.0235(11) 0.0255(12) -0.0001(9) 0.0057(9) -0.0016(9) C23 0.0246(12) 0.0251(12) 0.0260(12) -0.0015(10) 0.0079(10) -0.0029(10) C24 0.0265(12) 0.0194(11) 0.0202(11) -0.0013(9) -0.0109(9) -0.0008(9) C25 0.0455(17) 0.082(2) 0.0337(16) 0.0331(17) -0.0062(13) -0.0027(16) C26 0.096(3) 0.084(3) 0.047(2) 0.0355(19) -0.024(2) 0.002(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C3 1.7626(18) . ? S1 C1 1.7711(19) . ? S2 C3 1.7632(18) . ? S2 C2 1.7656(19) . ? S3 C6 1.7532(18) . ? S3 C4 1.7636(18) . ? S4 C5 1.7570(18) . ? S4 C4 1.7637(18) . ? S5 C2 1.757(2) . ? S5 C21 1.827(2) . ? S6 C1 1.7554(19) . ? S6 C24 1.828(2) . ? N1 C11 1.339(2) . ? N1 C9 1.370(2) . ? N2 C12 1.327(2) . ? N2 C8 1.370(2) . ? N3 C16 1.362(3) . ? N3 C13 1.382(3) . ? N3 H3 0.86(2) . ? N4 C20 1.366(3) . ? N4 C17 1.378(2) . ? N4 H4 0.88(3) . ? C1 C2 1.348(3) . ? C3 C4 1.344(3) . ? C5 C10 1.380(3) . ? C5 C6 1.428(3) . ? C6 C7 1.374(3) . ? C7 C8 1.412(3) . ? C7 H7 0.9500 . ? C8 C9 1.421(3) . ? C9 C10 1.417(3) . ? C10 H10 0.9500 . ? C11 C12 1.451(3) . ? C11 C13 1.455(3) . ? C12 C17 1.472(3) . ? C13 C14 1.391(3) . ? C14 C15 1.416(3) . ? C14 H14 0.9500 . ? C15 C16 1.377(3) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 C18 1.377(3) . ? C18 C19 1.420(3) . ? C18 H18 0.9500 . ? C19 C20 1.368(3) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C22 1.522(3) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.525(3) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C25 1.489(4) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.523(4) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9800 . ? C26 H26C 0.9800 . ? C26 H26B 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C3 S1 C1 95.46(9) . . ? C3 S2 C2 95.56(9) . . ? C6 S3 C4 95.81(9) . . ? C5 S4 C4 96.06(9) . . ? C2 S5 C21 100.67(9) . . ? C1 S6 C24 102.59(10) . . ? C11 N1 C9 118.32(15) . . ? C12 N2 C8 117.78(15) . . ? C16 N3 C13 110.12(18) . . ? C16 N3 H3 124.4(15) . . ? C13 N3 H3 125.4(15) . . ? C20 N4 C17 109.35(16) . . ? C20 N4 H4 125.8(16) . . ? C17 N4 H4 124.8(16) . . ? C2 C1 S6 125.69(15) . . ? C2 C1 S1 117.10(14) . . ? S6 C1 S1 116.85(11) . . ? C1 C2 S5 126.46(15) . . ? C1 C2 S2 117.28(14) . . ? S5 C2 S2 116.00(11) . . ? C4 C3 S1 124.04(14) . . ? C4 C3 S2 121.42(14) . . ? S1 C3 S2 114.44(11) . . ? C3 C4 S3 120.04(13) . . ? C3 C4 S4 124.48(14) . . ? S3 C4 S4 115.41(11) . . ? C10 C5 C6 120.20(16) . . ? C10 C5 S4 123.89(14) . . ? C6 C5 S4 115.91(13) . . ? C7 C6 C5 121.14(16) . . ? C7 C6 S3 122.25(14) . . ? C5 C6 S3 116.59(13) . . ? C6 C7 C8 119.25(16) . . ? C6 C7 H7 120.4 . . ? C8 C7 H7 120.4 . . ? N2 C8 C7 118.37(16) . . ? N2 C8 C9 121.56(16) . . ? C7 C8 C9 120.07(16) . . ? N1 C9 C10 120.01(16) . . ? N1 C9 C8 120.13(16) . . ? C10 C9 C8 119.84(16) . . ? C5 C10 C9 119.45(16) . . ? C5 C10 H10 120.3 . . ? C9 C10 H10 120.3 . . ? N1 C11 C12 120.83(16) . . ? N1 C11 C13 116.09(16) . . ? C12 C11 C13 123.04(16) . . ? N2 C12 C11 121.27(16) . . ? N2 C12 C17 115.75(16) . . ? C11 C12 C17 122.87(16) . . ? N3 C13 C14 107.02(17) . . ? N3 C13 C11 119.36(17) . . ? C14 C13 C11 133.44(18) . . ? C13 C14 C15 107.14(18) . . ? C13 C14 H14 126.4 . . ? C15 C14 H14 126.4 . . ? C16 C15 C14 107.94(18) . . ? C16 C15 H15 126.0 . . ? C14 C15 H15 126.0 . . ? N3 C16 C15 107.78(18) . . ? N3 C16 H16 126.1 . . ? C15 C16 H16 126.1 . . ? C18 C17 N4 107.58(16) . . ? C18 C17 C12 127.91(17) . . ? N4 C17 C12 124.44(17) . . ? C17 C18 C19 107.36(17) . . ? C17 C18 H18 126.3 . . ? C19 C18 H18 126.3 . . ? C20 C19 C18 107.36(16) . . ? C20 C19 H19 126.3 . . ? C18 C19 H19 126.3 . . ? N4 C20 C19 108.34(17) . . ? N4 C20 H20 125.8 . . ? C19 C20 H20 125.8 . . ? C22 C21 S5 113.47(15) . . ? C22 C21 H21A 108.9 . . ? S5 C21 H21A 108.9 . . ? C22 C21 H21B 108.9 . . ? S5 C21 H21B 108.9 . . ? H21A C21 H21B 107.7 . . ? C21 C22 C23 111.66(18) . . ? C21 C22 H22A 109.3 . . ? C23 C22 H22A 109.3 . . ? C21 C22 H22B 109.3 . . ? C23 C22 H22B 109.3 . . ? H22A C22 H22B 107.9 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C25 C24 S6 114.41(18) . . ? C25 C24 H24A 108.7 . . ? S6 C24 H24A 108.7 . . ? C25 C24 H24B 108.7 . . ? S6 C24 H24B 108.7 . . ? H24A C24 H24B 107.6 . . ? C24 C25 C26 112.3(3) . . ? C24 C25 H25A 109.1 . . ? C26 C25 H25A 109.1 . . ? C24 C25 H25B 109.1 . . ? C26 C25 H25B 109.1 . . ? H25A C25 H25B 107.9 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? H26C C26 H26B 109.5 . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N4 H4 N1 0.88(3) 2.16(3) 3.042(2) 175(2) 7_755 _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 26.44 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.322 _refine_diff_density_min -0.540 _refine_diff_density_rms 0.074