# Supplementary Material (ESI) for Molecular BioSystems # This journal is (c) The Royal Society of Chemistry, 2010 data_global _journal_coden_Cambridge 776 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Jairton Dupont' 'Luiz A. Basso' 'Batista Junior, Eraldo L.' 'Alexandre Augusto Moreira Lapis' 'Fabiana S. Mancilha' 'Brenno Neto' 'Paulo Netz' 'Frank Rominger' 'Diogenes S. Santos' _publ_contact_author_name 'Jairton Dupont' _publ_contact_author_email JAIRTON.DUPONT@UFRGS.BR _publ_section_title ; On the selective detection of duplex deoxyribonucleic acids by 2,1,3-benzothiadiazoles fluorophores ; #======================================================= data_mm25 _database_code_depnum_ccdc_archive 'CCDC 728473' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 4-(2-pyridinyl)-7-(4-methoxy)-2,1,3-benzothiazole ; _chemical_name_common '3a in manuscript' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H13 N3 O S' _chemical_formula_weight 343.39 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.9629(10) _cell_length_b 9.0475(11) _cell_length_c 10.4647(12) _cell_angle_alpha 111.391(2) _cell_angle_beta 90.220(2) _cell_angle_gamma 91.569(2) _cell_volume 789.76(16) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 3865 _cell_measurement_theta_min 2.27 _cell_measurement_theta_max 28.27 _exptl_crystal_description polyhedron _exptl_crystal_colour yellow _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.444 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 356 _exptl_absorpt_coefficient_mu 0.218 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9256 _exptl_absorpt_correction_T_max 0.9495 _exptl_absorpt_process_details ; Sheldrick, G. M. (2008). SADABS. University of G\"ottingen, Germany. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8197 _diffrn_reflns_av_R_equivalents 0.0193 _diffrn_reflns_av_sigmaI/netI 0.0276 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.09 _diffrn_reflns_theta_max 28.31 _reflns_number_total 3875 _reflns_number_gt 3307 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0538P)^2^+0.3081P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3875 _refine_ls_number_parameters 227 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0511 _refine_ls_R_factor_gt 0.0418 _refine_ls_wR_factor_ref 0.1121 _refine_ls_wR_factor_gt 0.1062 _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_restrained_S_all 1.050 _refine_ls_shift/su_max 0.000 _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 0.27592(5) 0.43982(5) 0.48332(4) 0.03376(13) Uani 1 1 d . . . C1 C 0.23254(18) 1.04985(19) 0.78483(16) 0.0323(3) Uani 1 1 d . . . C2 C 0.17062(18) 0.92839(19) 0.77834(16) 0.0320(3) Uani 1 1 d . . . C3 C 0.10375(18) 0.77904(18) 0.76677(16) 0.0296(3) Uani 1 1 d . . . C4 C -0.00852(18) 0.76230(19) 0.85059(16) 0.0320(3) Uani 1 1 d . . . H4 H -0.0458 0.8551 0.9184 0.038 Uiso 1 1 calc R . . C5 C -0.07036(17) 0.61272(18) 0.83981(16) 0.0304(3) Uani 1 1 d . . . H5 H -0.1475 0.6099 0.9010 0.036 Uiso 1 1 calc R . . C6 C -0.02469(16) 0.47052(17) 0.74509(15) 0.0268(3) Uani 1 1 d . . . C7 C 0.08993(16) 0.48336(17) 0.65354(15) 0.0260(3) Uani 1 1 d . . . C8 C 0.15401(17) 0.63534(18) 0.66566(15) 0.0272(3) Uani 1 1 d . . . N1 N 0.15114(15) 0.36223(15) 0.55231(14) 0.0301(3) Uani 1 1 d . . . N2 N 0.26245(15) 0.62629(16) 0.57456(14) 0.0318(3) Uani 1 1 d . . . C11 C -0.08935(16) 0.31689(18) 0.74062(15) 0.0267(3) Uani 1 1 d . . . C12 C -0.10289(16) 0.18271(18) 0.61914(16) 0.0279(3) Uani 1 1 d . . . H12 H -0.0628 0.1872 0.5367 0.033 Uiso 1 1 calc R . . C13 C -0.17348(17) 0.04423(18) 0.61731(16) 0.0301(3) Uani 1 1 d . . . H13 H -0.1812 -0.0455 0.5341 0.036 Uiso 1 1 calc R . . C14 C -0.23336(17) 0.03585(18) 0.73708(17) 0.0307(3) Uani 1 1 d . . . C15 C -0.21611(19) 0.1645(2) 0.85963(17) 0.0331(3) Uani 1 1 d . . . H15 H -0.2529 0.1579 0.9425 0.040 Uiso 1 1 calc R . . C16 C -0.14480(18) 0.30267(19) 0.86039(16) 0.0322(3) Uani 1 1 d . . . H16 H -0.1333 0.3902 0.9448 0.039 Uiso 1 1 calc R . . O1 O -0.30898(14) -0.10323(14) 0.72303(13) 0.0400(3) Uani 1 1 d . . . C17 C -0.3947(2) -0.1069(2) 0.8366(2) 0.0457(4) Uani 1 1 d . . . H17A H -0.3274 -0.1081 0.9102 0.069 Uiso 1 1 calc R . . H17B H -0.4598 -0.2025 0.8073 0.069 Uiso 1 1 calc R . . H17C H -0.4558 -0.0125 0.8703 0.069 Uiso 1 1 calc R . . C21 C 0.32015(17) 1.18254(18) 0.77828(16) 0.0286(3) Uani 1 1 d . . . N22 N 0.29881(17) 1.32752(17) 0.87292(15) 0.0380(3) Uani 1 1 d . . . C23 C 0.3840(2) 1.4461(2) 0.8628(2) 0.0434(4) Uani 1 1 d . . . H23 H 0.3705 1.5498 0.9283 0.052 Uiso 1 1 calc R . . C24 C 0.4904(2) 1.4280(2) 0.7635(2) 0.0416(4) Uani 1 1 d . . . H24 H 0.5482 1.5168 0.7618 0.050 Uiso 1 1 calc R . . C25 C 0.51089(19) 1.2787(2) 0.66695(19) 0.0374(4) Uani 1 1 d . . . H25 H 0.5827 1.2623 0.5969 0.045 Uiso 1 1 calc R . . C26 C 0.42477(18) 1.15390(19) 0.67450(17) 0.0327(3) Uani 1 1 d . . . H26 H 0.4365 1.0495 0.6097 0.039 Uiso 1 1 calc R . . 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 0.0361(2) 0.0316(2) 0.0359(2) 0.01486(17) 0.01262(16) 0.00186(16) C1 0.0344(8) 0.0293(8) 0.0320(8) 0.0097(6) 0.0046(6) -0.0010(6) C2 0.0332(8) 0.0302(8) 0.0317(8) 0.0104(6) 0.0032(6) -0.0012(6) C3 0.0310(8) 0.0273(7) 0.0308(7) 0.0114(6) -0.0003(6) -0.0029(6) C4 0.0339(8) 0.0273(7) 0.0319(8) 0.0074(6) 0.0039(6) -0.0006(6) C5 0.0297(8) 0.0308(8) 0.0300(7) 0.0105(6) 0.0058(6) -0.0017(6) C6 0.0258(7) 0.0292(7) 0.0268(7) 0.0122(6) -0.0002(5) -0.0025(6) C7 0.0264(7) 0.0265(7) 0.0271(7) 0.0121(6) 0.0004(5) 0.0002(5) C8 0.0275(7) 0.0283(7) 0.0290(7) 0.0143(6) 0.0000(6) -0.0010(6) N1 0.0310(7) 0.0289(6) 0.0322(7) 0.0134(5) 0.0070(5) 0.0007(5) N2 0.0342(7) 0.0302(7) 0.0344(7) 0.0158(6) 0.0067(5) -0.0002(5) C11 0.0245(7) 0.0280(7) 0.0290(7) 0.0123(6) 0.0016(5) -0.0006(5) C12 0.0265(7) 0.0295(7) 0.0286(7) 0.0115(6) 0.0050(6) 0.0021(6) C13 0.0288(7) 0.0259(7) 0.0327(8) 0.0073(6) 0.0039(6) 0.0012(6) C14 0.0276(7) 0.0269(7) 0.0404(8) 0.0155(6) 0.0037(6) 0.0006(6) C15 0.0362(8) 0.0350(8) 0.0310(8) 0.0158(6) 0.0047(6) -0.0025(6) C16 0.0358(8) 0.0318(8) 0.0281(7) 0.0103(6) 0.0010(6) -0.0044(6) O1 0.0444(7) 0.0273(6) 0.0480(7) 0.0136(5) 0.0140(5) -0.0043(5) C17 0.0458(10) 0.0368(9) 0.0600(12) 0.0241(9) 0.0175(9) -0.0015(8) C21 0.0295(7) 0.0258(7) 0.0306(7) 0.0106(6) 0.0019(6) -0.0009(6) N22 0.0425(8) 0.0301(7) 0.0367(7) 0.0067(6) 0.0096(6) -0.0037(6) C23 0.0500(11) 0.0264(8) 0.0471(10) 0.0058(7) 0.0069(8) -0.0038(7) C24 0.0386(9) 0.0350(9) 0.0560(11) 0.0228(8) 0.0029(8) -0.0075(7) C25 0.0315(8) 0.0438(9) 0.0438(9) 0.0238(8) 0.0100(7) 0.0041(7) C26 0.0339(8) 0.0306(8) 0.0333(8) 0.0111(6) 0.0055(6) 0.0042(6) _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 N1 1.6117(13) . ? S1 N2 1.6154(14) . ? C1 C2 1.197(2) . ? C1 C21 1.439(2) . ? C2 C3 1.427(2) . ? C3 C4 1.379(2) . ? C3 C8 1.430(2) . ? C4 C5 1.414(2) . ? C5 C6 1.381(2) . ? C6 C7 1.438(2) . ? C6 C11 1.476(2) . ? C7 N1 1.347(2) . ? C7 C8 1.437(2) . ? C8 N2 1.347(2) . ? C11 C16 1.398(2) . ? C11 C12 1.403(2) . ? C12 C13 1.382(2) . ? C13 C14 1.392(2) . ? C14 O1 1.3719(18) . ? C14 C15 1.387(2) . ? C15 C16 1.386(2) . ? O1 C17 1.428(2) . ? C21 N22 1.344(2) . ? C21 C26 1.393(2) . ? N22 C23 1.335(2) . ? C23 C24 1.381(3) . ? C24 C25 1.378(3) . ? C25 C26 1.377(2) . ? 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 N1 S1 N2 101.20(7) . . ? C2 C1 C21 172.16(17) . . ? C1 C2 C3 176.85(18) . . ? C4 C3 C2 123.62(15) . . ? C4 C3 C8 116.07(14) . . ? C2 C3 C8 120.30(14) . . ? C3 C4 C5 122.69(15) . . ? C6 C5 C4 123.50(14) . . ? C5 C6 C7 115.45(13) . . ? C5 C6 C11 121.54(14) . . ? C7 C6 C11 123.02(13) . . ? N1 C7 C8 112.65(13) . . ? N1 C7 C6 126.35(13) . . ? C8 C7 C6 120.99(13) . . ? N2 C8 C3 125.20(14) . . ? N2 C8 C7 113.53(14) . . ? C3 C8 C7 121.27(14) . . ? C7 N1 S1 106.61(10) . . ? C8 N2 S1 106.00(11) . . ? C16 C11 C12 117.32(14) . . ? C16 C11 C6 119.74(14) . . ? C12 C11 C6 122.91(13) . . ? C13 C12 C11 121.19(14) . . ? C12 C13 C14 120.15(14) . . ? O1 C14 C15 124.47(14) . . ? O1 C14 C13 115.73(14) . . ? C15 C14 C13 119.79(14) . . ? C16 C15 C14 119.53(15) . . ? C15 C16 C11 121.90(15) . . ? C14 O1 C17 117.58(14) . . ? N22 C21 C26 123.05(14) . . ? N22 C21 C1 118.77(14) . . ? C26 C21 C1 118.18(14) . . ? C23 N22 C21 116.27(15) . . ? N22 C23 C24 124.40(17) . . ? C25 C24 C23 118.70(16) . . ? C26 C25 C24 118.34(16) . . ? C25 C26 C21 119.23(15) . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 28.31 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.336 _refine_diff_density_min -0.264 _refine_diff_density_rms 0.049 #======================================================= data_mm26 _database_code_depnum_ccdc_archive 'CCDC 728474' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 4-(3-pyridinyl)-7-(4-methoxy)-2,1,3-benzothiazole ; _chemical_name_common '3b in manuscript' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H13 N3 O S' _chemical_formula_weight 343.39 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.49100(10) _cell_length_b 16.4275(3) _cell_length_c 21.0326(3) _cell_angle_alpha 107.3780(10) _cell_angle_beta 96.1190(10) _cell_angle_gamma 97.8040(10) _cell_volume 2417.40(6) _cell_formula_units_Z 6 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description polyhedron _exptl_crystal_colour yellow _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.415 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1068 _exptl_absorpt_coefficient_mu 0.214 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9043 _exptl_absorpt_correction_T_max 0.9789 _exptl_absorpt_process_details ; Sheldrick, G. M. (2008). SADABS. University of G\"ottingen, Germany. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24828 _diffrn_reflns_av_R_equivalents 0.0685 _diffrn_reflns_av_sigmaI/netI 0.0821 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.91 _diffrn_reflns_theta_max 27.50 _reflns_number_total 10995 _reflns_number_gt 6623 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0571P)^2^+0.0000P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10995 _refine_ls_number_parameters 679 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0974 _refine_ls_R_factor_gt 0.0506 _refine_ls_wR_factor_ref 0.1440 _refine_ls_wR_factor_gt 0.1201 _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_restrained_S_all 1.006 _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_1 S 0.71134(8) 0.60370(3) 0.35980(3) 0.03817(15) Uani 1 1 d . . . N1_1 N 0.7202(2) 0.67346(10) 0.31998(8) 0.0321(4) Uani 1 1 d . . . N2_1 N 0.8222(2) 0.66137(11) 0.43279(8) 0.0355(4) Uani 1 1 d . . . C1_1 C 1.0775(3) 0.80562(14) 0.60268(10) 0.0359(5) Uani 1 1 d . . . C2_1 C 1.0318(3) 0.80802(14) 0.54723(10) 0.0347(5) Uani 1 1 d . . . C3_1 C 0.9773(3) 0.81387(13) 0.48177(9) 0.0308(5) Uani 1 1 d . . . C4_1 C 1.0204(3) 0.88927(14) 0.46664(10) 0.0332(5) Uani 1 1 d . . . H4_1 H 1.0930 0.9383 0.5002 0.040 Uiso 1 1 calc R . . C5_1 C 0.9606(3) 0.89637(13) 0.40297(9) 0.0315(5) Uani 1 1 d . . . H5_1 H 0.9941 0.9506 0.3960 0.038 Uiso 1 1 calc R . . C6_1 C 0.8567(3) 0.82968(12) 0.35033(9) 0.0274(4) Uani 1 1 d . . . C7_1 C 0.8157(3) 0.74902(13) 0.36366(9) 0.0276(4) Uani 1 1 d . . . C8_1 C 0.8734(3) 0.74141(13) 0.42870(10) 0.0290(4) Uani 1 1 d . . . C11_1 C 0.7901(3) 0.84163(13) 0.28567(9) 0.0278(4) Uani 1 1 d . . . C12_1 C 0.7633(3) 0.77512(13) 0.22411(9) 0.0312(5) Uani 1 1 d . . . H12_1 H 0.7912 0.7201 0.2232 0.037 Uiso 1 1 calc R . . C13_1 C 0.6971(3) 0.78759(13) 0.16452(10) 0.0340(5) Uani 1 1 d . . . H13_1 H 0.6814 0.7416 0.1232 0.041 Uiso 1 1 calc R . . C14_1 C 0.6534(3) 0.86739(14) 0.16500(10) 0.0337(5) Uani 1 1 d . . . C15_1 C 0.6798(3) 0.93489(14) 0.22531(10) 0.0361(5) Uani 1 1 d . . . H15_1 H 0.6519 0.9898 0.2259 0.043 Uiso 1 1 calc R . . C16_1 C 0.7471(3) 0.92151(13) 0.28451(10) 0.0326(5) Uani 1 1 d . . . H16_1 H 0.7646 0.9680 0.3256 0.039 Uiso 1 1 calc R . . O17_1 O 0.5823(2) 0.87250(10) 0.10394(7) 0.0447(4) Uani 1 1 d . . . C17_1 C 0.5428(3) 0.95392(15) 0.10157(12) 0.0508(6) Uani 1 1 d . . . H17A_1 H 0.4509 0.9711 0.1304 0.076 Uiso 1 1 calc R . . H17B_1 H 0.4958 0.9491 0.0550 0.076 Uiso 1 1 calc R . . H17C_1 H 0.6543 0.9977 0.1176 0.076 Uiso 1 1 calc R . . C21_1 C 1.1452(3) 0.80420(13) 0.66857(10) 0.0331(5) Uani 1 1 d . . . C22_1 C 1.3271(3) 0.83816(14) 0.69503(11) 0.0423(6) Uani 1 1 d . . . H22_1 H 1.3998 0.8627 0.6687 0.051 Uiso 1 1 calc R . . N23_1 N 1.4062(3) 0.83862(14) 0.75496(10) 0.0525(5) Uani 1 1 d . . . C24_1 C 1.3019(3) 0.80396(15) 0.79120(11) 0.0454(6) Uani 1 1 d . . . H24_1 H 1.3557 0.8036 0.8341 0.055 Uiso 1 1 calc R . . C25_1 C 1.1209(3) 0.76881(15) 0.76955(11) 0.0466(6) Uani 1 1 d . . . H25_1 H 1.0518 0.7444 0.7968 0.056 Uiso 1 1 calc R . . C26_1 C 1.0404(3) 0.76938(15) 0.70774(11) 0.0428(6) Uani 1 1 d . . . H26_1 H 0.9146 0.7462 0.6921 0.051 Uiso 1 1 calc R . . S1_2 S 0.79063(8) 0.94361(3) 0.69270(3) 0.03757(16) Uani 1 1 d . . . N1_2 N 0.7209(2) 1.01065(10) 0.65728(8) 0.0309(4) Uani 1 1 d . . . N2_2 N 0.8402(2) 1.00390(11) 0.77045(8) 0.0356(4) Uani 1 1 d . . . C1_2 C 0.9563(3) 1.14345(14) 0.94790(10) 0.0343(5) Uani 1 1 d . . . C2_2 C 0.8942(3) 1.15104(14) 0.89522(10) 0.0338(5) Uani 1 1 d . . . C3_2 C 0.8221(3) 1.15579(13) 0.83114(9) 0.0294(5) Uani 1 1 d . . . C4_2 C 0.7707(3) 1.22920(13) 0.82234(10) 0.0323(5) Uani 1 1 d . . . H4_2 H 0.7788 1.2787 0.8608 0.039 Uiso 1 1 calc R . . C5_2 C 0.7059(3) 1.23371(13) 0.75795(9) 0.0321(5) Uani 1 1 d . . . H5_2 H 0.6728 1.2865 0.7552 0.039 Uiso 1 1 calc R . . C6_2 C 0.6883(3) 1.16577(13) 0.69918(9) 0.0271(4) Uani 1 1 d . . . C7_2 C 0.7339(3) 1.08663(13) 0.70703(9) 0.0267(4) Uani 1 1 d . . . C8_2 C 0.8019(3) 1.08224(13) 0.77215(9) 0.0284(4) Uani 1 1 d . . . C11_2 C 0.6278(3) 1.17459(12) 0.63253(9) 0.0266(4) Uani 1 1 d . . . C12_2 C 0.5181(3) 1.10680(13) 0.58010(9) 0.0299(5) Uani 1 1 d . . . H12_2 H 0.4827 1.0525 0.5866 0.036 Uiso 1 1 calc R . . C13_2 C 0.4604(3) 1.11760(13) 0.51912(10) 0.0323(5) Uani 1 1 d . . . H13_2 H 0.3852 1.0709 0.4842 0.039 Uiso 1 1 calc R . . C14_2 C 0.5117(3) 1.19637(14) 0.50860(10) 0.0325(5) Uani 1 1 d . . . C15_2 C 0.6219(3) 1.26437(14) 0.55959(10) 0.0346(5) Uani 1 1 d . . . H15_2 H 0.6579 1.3184 0.5526 0.042 Uiso 1 1 calc R . . C16_2 C 0.6789(3) 1.25296(13) 0.62069(10) 0.0332(5) Uani 1 1 d . . . H16_2 H 0.7547 1.2997 0.6554 0.040 Uiso 1 1 calc R . . O17_2 O 0.4479(2) 1.20096(10) 0.44642(7) 0.0435(4) Uani 1 1 d . . . C17_2 C 0.4803(4) 1.28382(16) 0.43715(12) 0.0544(7) Uani 1 1 d . . . H17A_2 H 0.6115 1.3020 0.4391 0.082 Uiso 1 1 calc R . . H17B_2 H 0.4360 1.3261 0.4729 0.082 Uiso 1 1 calc R . . H17C_2 H 0.4158 1.2804 0.3931 0.082 Uiso 1 1 calc R . . C21_2 C 1.0405(3) 1.13382(13) 1.00922(9) 0.0313(5) Uani 1 1 d . . . C22_2 C 1.2255(3) 1.16282(15) 1.03009(11) 0.0469(6) Uani 1 1 d . . . H22_2 H 1.2909 1.1906 1.0038 0.056 Uiso 1 1 calc R . . N23_2 N 1.3176(3) 1.15436(14) 1.08446(10) 0.0573(6) Uani 1 1 d . . . C24_2 C 1.2240(3) 1.11606(14) 1.12122(11) 0.0418(6) Uani 1 1 d . . . H24_2 H 1.2876 1.1101 1.1607 0.050 Uiso 1 1 calc R . . C25_2 C 1.0408(3) 1.08494(16) 1.10494(11) 0.0461(6) Uani 1 1 d . . . H25_2 H 0.9795 1.0570 1.1321 0.055 Uiso 1 1 calc R . . C26_2 C 0.9463(3) 1.09477(17) 1.04851(11) 0.0504(6) Uani 1 1 d . . . H26_2 H 0.8184 1.0750 1.0368 0.060 Uiso 1 1 calc R . . S1_3 S 0.66911(9) 0.27346(4) 0.03117(3) 0.04390(17) Uani 1 1 d . . . N1_3 N 0.6701(2) 0.34376(11) -0.00817(8) 0.0368(4) Uani 1 1 d . . . N2_3 N 0.7651(2) 0.33360(11) 0.10553(8) 0.0373(4) Uani 1 1 d . . . C1_3 C 1.0037(3) 0.47527(14) 0.27587(10) 0.0371(5) Uani 1 1 d . . . C2_3 C 0.9534(3) 0.48108(14) 0.22153(10) 0.0355(5) Uani 1 1 d . . . C3_3 C 0.8957(3) 0.48823(13) 0.15699(10) 0.0313(5) Uani 1 1 d . . . C4_3 C 0.9280(3) 0.56467(14) 0.14284(10) 0.0343(5) Uani 1 1 d . . . H4_3 H 0.9922 0.6150 0.1775 0.041 Uiso 1 1 calc R . . C5_3 C 0.8698(3) 0.57171(13) 0.07883(10) 0.0339(5) Uani 1 1 d . . . H5_3 H 0.8944 0.6272 0.0732 0.041 Uiso 1 1 calc R . . C6_3 C 0.7797(3) 0.50346(12) 0.02404(9) 0.0283(4) Uani 1 1 d . . . C7_3 C 0.7488(3) 0.42177(13) 0.03690(9) 0.0290(5) Uani 1 1 d . . . C8_3 C 0.8040(3) 0.41474(13) 0.10238(10) 0.0301(5) Uani 1 1 d . . . C11_3 C 0.7194(3) 0.51500(13) -0.04162(9) 0.0291(5) Uani 1 1 d . . . C12_3 C 0.6101(3) 0.44922(14) -0.09537(10) 0.0366(5) Uani 1 1 d . . . H12_3 H 0.5739 0.3942 -0.0901 0.044 Uiso 1 1 calc R . . C13_3 C 0.5528(3) 0.46148(14) -0.15591(10) 0.0391(5) Uani 1 1 d . . . H13_3 H 0.4797 0.4150 -0.1916 0.047 Uiso 1 1 calc R . . C14_3 C 0.6012(3) 0.54092(14) -0.16481(10) 0.0346(5) Uani 1 1 d . . . C15_3 C 0.7106(3) 0.60762(14) -0.11316(11) 0.0432(6) Uani 1 1 d . . . H15_3 H 0.7460 0.6625 -0.1189 0.052 Uiso 1 1 calc R . . C16_3 C 0.7683(3) 0.59390(14) -0.05298(11) 0.0412(5) Uani 1 1 d . . . H16_3 H 0.8443 0.6402 -0.0180 0.049 Uiso 1 1 calc R . . O17_3 O 0.5359(2) 0.54733(10) -0.22627(7) 0.0476(4) Uani 1 1 d . . . C17_3 C 0.5647(4) 0.63065(17) -0.23397(12) 0.0645(8) Uani 1 1 d . . . H17A_3 H 0.5156 0.6711 -0.1986 0.097 Uiso 1 1 calc R . . H17B_3 H 0.5027 0.6276 -0.2783 0.097 Uiso 1 1 calc R . . H17C_3 H 0.6958 0.6509 -0.2304 0.097 Uiso 1 1 calc R . . C21_3 C 1.0800(3) 0.47068(13) 0.33981(10) 0.0346(5) Uani 1 1 d . . . C22_3 C 1.2617(3) 0.50576(15) 0.36443(11) 0.0443(6) Uani 1 1 d . . . H22_3 H 1.3291 0.5330 0.3383 0.053 Uiso 1 1 calc R . . N23_3 N 1.3483(3) 0.50385(13) 0.42258(10) 0.0531(6) Uani 1 1 d . . . C24_3 C 1.2517(4) 0.46557(15) 0.45854(11) 0.0456(6) Uani 1 1 d . . . H24_3 H 1.3107 0.4637 0.5002 0.055 Uiso 1 1 calc R . . C25_3 C 1.0701(4) 0.42843(15) 0.43832(11) 0.0480(6) Uani 1 1 d . . . H25_3 H 1.0070 0.4008 0.4652 0.058 Uiso 1 1 calc R . . C26_3 C 0.9815(3) 0.43192(15) 0.37868(11) 0.0438(6) Uani 1 1 d . . . H26_3 H 0.8555 0.4083 0.3644 0.053 Uiso 1 1 calc R . . 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_1 0.0489(4) 0.0346(3) 0.0313(3) 0.0142(2) -0.0001(3) 0.0051(3) N1_1 0.0348(10) 0.0343(10) 0.0259(9) 0.0101(8) 0.0000(7) 0.0046(8) N2_1 0.0387(10) 0.0411(10) 0.0301(10) 0.0167(8) 0.0014(8) 0.0093(8) C1_1 0.0371(12) 0.0403(12) 0.0289(12) 0.0090(10) -0.0003(9) 0.0108(10) C2_1 0.0311(12) 0.0440(13) 0.0282(12) 0.0107(10) -0.0003(9) 0.0098(10) C3_1 0.0284(11) 0.0422(12) 0.0233(11) 0.0115(9) 0.0017(8) 0.0106(9) C4_1 0.0290(11) 0.0430(13) 0.0243(11) 0.0080(10) -0.0009(9) 0.0050(9) C5_1 0.0321(12) 0.0350(11) 0.0275(11) 0.0115(9) 0.0044(9) 0.0028(9) C6_1 0.0252(10) 0.0354(11) 0.0245(10) 0.0122(9) 0.0057(8) 0.0078(9) C7_1 0.0249(10) 0.0351(11) 0.0240(10) 0.0098(9) 0.0032(8) 0.0090(9) C8_1 0.0274(11) 0.0366(12) 0.0271(11) 0.0138(9) 0.0037(8) 0.0119(9) C11_1 0.0257(10) 0.0349(11) 0.0249(11) 0.0128(9) 0.0051(8) 0.0042(9) C12_1 0.0335(12) 0.0353(11) 0.0282(11) 0.0133(9) 0.0050(9) 0.0099(9) C13_1 0.0374(12) 0.0394(12) 0.0238(11) 0.0098(9) 0.0015(9) 0.0047(10) C14_1 0.0304(11) 0.0479(13) 0.0279(11) 0.0218(10) 0.0026(9) 0.0033(10) C15_1 0.0378(12) 0.0395(12) 0.0345(12) 0.0188(10) 0.0018(10) 0.0059(10) C16_1 0.0352(12) 0.0370(12) 0.0258(11) 0.0119(9) 0.0032(9) 0.0035(10) O17_1 0.0519(10) 0.0539(10) 0.0325(9) 0.0242(8) -0.0050(7) 0.0085(8) C17_1 0.0535(16) 0.0570(16) 0.0472(15) 0.0339(13) -0.0076(12) 0.0004(12) C21_1 0.0403(13) 0.0333(11) 0.0246(11) 0.0069(9) -0.0017(9) 0.0135(10) C22_1 0.0447(14) 0.0496(14) 0.0318(12) 0.0155(11) -0.0022(10) 0.0066(11) N23_1 0.0510(13) 0.0657(14) 0.0358(11) 0.0173(10) -0.0114(10) 0.0052(11) C24_1 0.0603(17) 0.0476(14) 0.0263(12) 0.0108(11) -0.0066(11) 0.0151(12) C25_1 0.0566(16) 0.0539(15) 0.0320(13) 0.0172(11) 0.0042(11) 0.0123(13) C26_1 0.0427(14) 0.0514(14) 0.0332(13) 0.0145(11) -0.0001(10) 0.0065(11) S1_2 0.0473(4) 0.0362(3) 0.0334(3) 0.0176(3) 0.0023(2) 0.0095(3) N1_2 0.0356(10) 0.0337(9) 0.0258(9) 0.0138(8) 0.0020(7) 0.0068(8) N2_2 0.0356(10) 0.0446(11) 0.0313(10) 0.0206(9) 0.0011(8) 0.0071(8) C1_2 0.0333(12) 0.0432(13) 0.0258(11) 0.0115(10) 0.0019(9) 0.0057(10) C2_2 0.0288(11) 0.0458(13) 0.0271(11) 0.0157(10) 0.0005(9) 0.0019(10) C3_2 0.0228(10) 0.0437(12) 0.0235(11) 0.0165(9) 0.0002(8) 0.0014(9) C4_2 0.0324(12) 0.0395(12) 0.0229(11) 0.0085(9) 0.0020(9) 0.0049(10) C5_2 0.0333(12) 0.0368(12) 0.0283(11) 0.0129(10) 0.0020(9) 0.0091(9) C6_2 0.0250(10) 0.0346(11) 0.0230(10) 0.0116(9) 0.0012(8) 0.0060(9) C7_2 0.0240(10) 0.0373(11) 0.0219(10) 0.0141(9) 0.0031(8) 0.0050(9) C8_2 0.0220(10) 0.0403(12) 0.0260(11) 0.0172(9) 0.0009(8) 0.0033(9) C11_2 0.0278(11) 0.0334(11) 0.0225(10) 0.0123(9) 0.0033(8) 0.0113(9) C12_2 0.0317(11) 0.0343(11) 0.0273(11) 0.0137(9) 0.0034(9) 0.0099(9) C13_2 0.0334(12) 0.0388(12) 0.0235(11) 0.0084(9) -0.0019(9) 0.0102(10) C14_2 0.0360(12) 0.0457(13) 0.0217(10) 0.0140(10) 0.0042(9) 0.0197(10) C15_2 0.0472(13) 0.0347(12) 0.0275(11) 0.0152(10) 0.0060(10) 0.0140(10) C16_2 0.0388(12) 0.0364(12) 0.0246(11) 0.0097(9) 0.0012(9) 0.0108(10) O17_2 0.0595(10) 0.0521(10) 0.0237(8) 0.0174(7) -0.0013(7) 0.0199(8) C17_2 0.084(2) 0.0571(16) 0.0358(14) 0.0261(12) 0.0082(13) 0.0318(15) C21_2 0.0366(12) 0.0364(12) 0.0211(10) 0.0097(9) -0.0005(9) 0.0092(10) C22_2 0.0435(14) 0.0611(16) 0.0363(13) 0.0255(12) -0.0054(11) -0.0043(12) N23_2 0.0458(13) 0.0818(16) 0.0469(13) 0.0385(12) -0.0135(10) -0.0054(11) C24_2 0.0486(15) 0.0499(14) 0.0282(12) 0.0172(11) -0.0058(10) 0.0109(12) C25_2 0.0472(15) 0.0644(16) 0.0347(13) 0.0287(12) 0.0037(11) 0.0089(12) C26_2 0.0341(13) 0.0849(19) 0.0396(14) 0.0352(13) -0.0004(10) 0.0053(13) S1_3 0.0625(4) 0.0356(3) 0.0312(3) 0.0124(3) -0.0009(3) 0.0027(3) N1_3 0.0474(11) 0.0342(10) 0.0265(10) 0.0097(8) 0.0001(8) 0.0043(8) N2_3 0.0434(11) 0.0405(11) 0.0298(10) 0.0157(8) 0.0022(8) 0.0062(9) C1_3 0.0394(13) 0.0421(13) 0.0291(12) 0.0102(10) 0.0014(10) 0.0102(10) C2_3 0.0338(12) 0.0403(12) 0.0305(12) 0.0100(10) -0.0004(9) 0.0071(10) C3_3 0.0279(11) 0.0430(12) 0.0242(11) 0.0114(9) 0.0016(9) 0.0102(9) C4_3 0.0334(12) 0.0364(12) 0.0280(11) 0.0064(9) -0.0033(9) 0.0039(9) C5_3 0.0353(12) 0.0321(11) 0.0334(12) 0.0128(10) -0.0018(9) 0.0035(9) C6_3 0.0253(10) 0.0357(11) 0.0249(10) 0.0097(9) 0.0025(8) 0.0095(9) C7_3 0.0283(11) 0.0347(11) 0.0247(11) 0.0089(9) 0.0044(8) 0.0092(9) C8_3 0.0274(11) 0.0410(12) 0.0240(11) 0.0124(9) 0.0027(8) 0.0097(9) C11_3 0.0270(11) 0.0340(11) 0.0275(11) 0.0096(9) 0.0044(9) 0.0101(9) C12_3 0.0374(12) 0.0377(12) 0.0336(12) 0.0140(10) -0.0039(10) 0.0049(10) C13_3 0.0405(13) 0.0416(13) 0.0314(12) 0.0104(10) -0.0062(10) 0.0060(10) C14_3 0.0354(12) 0.0465(13) 0.0272(11) 0.0150(10) 0.0053(9) 0.0180(10) C15_3 0.0587(16) 0.0393(13) 0.0353(13) 0.0193(11) 0.0037(11) 0.0072(11) C16_3 0.0495(14) 0.0406(13) 0.0302(12) 0.0115(10) -0.0020(10) 0.0031(11) O17_3 0.0598(11) 0.0561(10) 0.0321(9) 0.0214(8) -0.0020(8) 0.0177(8) C17_3 0.101(2) 0.0641(18) 0.0411(15) 0.0299(14) 0.0042(15) 0.0312(17) C21_3 0.0434(13) 0.0344(12) 0.0256(11) 0.0079(9) 0.0002(10) 0.0135(10) C22_3 0.0495(15) 0.0489(14) 0.0340(13) 0.0175(11) -0.0020(11) 0.0035(12) N23_3 0.0569(14) 0.0612(14) 0.0386(12) 0.0211(11) -0.0116(10) 0.0051(11) C24_3 0.0663(18) 0.0430(14) 0.0277(12) 0.0128(11) -0.0055(11) 0.0164(13) C25_3 0.0673(18) 0.0485(14) 0.0342(13) 0.0185(11) 0.0094(12) 0.0174(13) C26_3 0.0461(14) 0.0509(14) 0.0351(13) 0.0156(11) 0.0043(11) 0.0084(11) _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_1 N1_1 1.6074(17) . ? S1_1 N2_1 1.6090(17) . ? N1_1 C7_1 1.354(2) . ? N2_1 C8_1 1.350(2) . ? C1_1 C2_1 1.194(3) . ? C1_1 C21_1 1.432(3) . ? C2_1 C3_1 1.429(3) . ? C3_1 C4_1 1.374(3) . ? C3_1 C8_1 1.428(3) . ? C4_1 C5_1 1.410(3) . ? C5_1 C6_1 1.376(3) . ? C6_1 C7_1 1.435(3) . ? C6_1 C11_1 1.476(2) . ? C7_1 C8_1 1.437(3) . ? C11_1 C12_1 1.397(3) . ? C11_1 C16_1 1.400(3) . ? C12_1 C13_1 1.381(2) . ? C13_1 C14_1 1.391(3) . ? C14_1 O17_1 1.368(2) . ? C14_1 C15_1 1.387(3) . ? C15_1 C16_1 1.383(3) . ? O17_1 C17_1 1.423(2) . ? C21_1 C26_1 1.386(3) . ? C21_1 C22_1 1.387(3) . ? C22_1 N23_1 1.332(3) . ? N23_1 C24_1 1.335(3) . ? C24_1 C25_1 1.370(3) . ? C25_1 C26_1 1.377(3) . ? S1_2 N2_2 1.6112(18) . ? S1_2 N1_2 1.6137(16) . ? N1_2 C7_2 1.352(2) . ? N2_2 C8_2 1.347(2) . ? C1_2 C2_2 1.203(3) . ? C1_2 C21_2 1.436(3) . ? C2_2 C3_2 1.426(3) . ? C3_2 C4_2 1.372(3) . ? C3_2 C8_2 1.427(3) . ? C4_2 C5_2 1.416(3) . ? C5_2 C6_2 1.375(3) . ? C6_2 C7_2 1.439(3) . ? C6_2 C11_2 1.482(2) . ? C7_2 C8_2 1.436(2) . ? C11_2 C16_2 1.394(3) . ? C11_2 C12_2 1.399(3) . ? C12_2 C13_2 1.379(2) . ? C13_2 C14_2 1.387(3) . ? C14_2 O17_2 1.371(2) . ? C14_2 C15_2 1.387(3) . ? C15_2 C16_2 1.385(3) . ? O17_2 C17_2 1.424(3) . ? C21_2 C22_2 1.380(3) . ? C21_2 C26_2 1.382(3) . ? C22_2 N23_2 1.325(3) . ? N23_2 C24_2 1.331(3) . ? C24_2 C25_2 1.366(3) . ? C25_2 C26_2 1.379(3) . ? S1_3 N2_3 1.6074(17) . ? S1_3 N1_3 1.6089(17) . ? N1_3 C7_3 1.356(2) . ? N2_3 C8_3 1.348(3) . ? C1_3 C2_3 1.200(3) . ? C1_3 C21_3 1.431(3) . ? C2_3 C3_3 1.424(3) . ? C3_3 C4_3 1.371(3) . ? C3_3 C8_3 1.424(3) . ? C4_3 C5_3 1.414(3) . ? C5_3 C6_3 1.377(3) . ? C6_3 C7_3 1.440(3) . ? C6_3 C11_3 1.481(3) . ? C7_3 C8_3 1.438(3) . ? C11_3 C16_3 1.395(3) . ? C11_3 C12_3 1.396(3) . ? C12_3 C13_3 1.381(3) . ? C13_3 C14_3 1.379(3) . ? C14_3 O17_3 1.372(2) . ? C14_3 C15_3 1.381(3) . ? C15_3 C16_3 1.386(3) . ? O17_3 C17_3 1.416(3) . ? C21_3 C22_3 1.383(3) . ? C21_3 C26_3 1.389(3) . ? C22_3 N23_3 1.333(3) . ? N23_3 C24_3 1.330(3) . ? C24_3 C25_3 1.378(3) . ? C25_3 C26_3 1.376(3) . ? 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 N1_1 S1_1 N2_1 101.33(9) . . ? C7_1 N1_1 S1_1 106.85(13) . . ? C8_1 N2_1 S1_1 106.06(13) . . ? C2_1 C1_1 C21_1 176.0(2) . . ? C1_1 C2_1 C3_1 178.1(2) . . ? C4_1 C3_1 C8_1 116.51(17) . . ? C4_1 C3_1 C2_1 122.04(19) . . ? C8_1 C3_1 C2_1 121.45(19) . . ? C3_1 C4_1 C5_1 122.24(19) . . ? C6_1 C5_1 C4_1 124.04(19) . . ? C5_1 C6_1 C7_1 115.03(17) . . ? C5_1 C6_1 C11_1 121.92(18) . . ? C7_1 C6_1 C11_1 123.03(17) . . ? N1_1 C7_1 C6_1 126.57(17) . . ? N1_1 C7_1 C8_1 112.06(17) . . ? C6_1 C7_1 C8_1 121.36(18) . . ? N2_1 C8_1 C3_1 125.56(18) . . ? N2_1 C8_1 C7_1 113.70(18) . . ? C3_1 C8_1 C7_1 120.73(18) . . ? C12_1 C11_1 C16_1 117.25(18) . . ? C12_1 C11_1 C6_1 122.64(18) . . ? C16_1 C11_1 C6_1 120.09(17) . . ? C13_1 C12_1 C11_1 121.42(19) . . ? C12_1 C13_1 C14_1 120.06(19) . . ? O17_1 C14_1 C15_1 124.34(19) . . ? O17_1 C14_1 C13_1 115.80(18) . . ? C15_1 C14_1 C13_1 119.84(18) . . ? C16_1 C15_1 C14_1 119.40(19) . . ? C15_1 C16_1 C11_1 122.02(19) . . ? C14_1 O17_1 C17_1 117.73(17) . . ? C26_1 C21_1 C22_1 117.3(2) . . ? C26_1 C21_1 C1_1 123.9(2) . . ? C22_1 C21_1 C1_1 118.8(2) . . ? N23_1 C22_1 C21_1 124.2(2) . . ? C22_1 N23_1 C24_1 117.1(2) . . ? N23_1 C24_1 C25_1 123.2(2) . . ? C24_1 C25_1 C26_1 119.1(2) . . ? C25_1 C26_1 C21_1 119.1(2) . . ? N2_2 S1_2 N1_2 101.17(9) . . ? C7_2 N1_2 S1_2 106.45(13) . . ? C8_2 N2_2 S1_2 106.31(13) . . ? C2_2 C1_2 C21_2 176.6(2) . . ? C1_2 C2_2 C3_2 177.1(2) . . ? C4_2 C3_2 C2_2 123.09(19) . . ? C4_2 C3_2 C8_2 116.76(17) . . ? C2_2 C3_2 C8_2 120.15(18) . . ? C3_2 C4_2 C5_2 122.28(19) . . ? C6_2 C5_2 C4_2 123.54(18) . . ? C5_2 C6_2 C7_2 115.52(17) . . ? C5_2 C6_2 C11_2 121.72(17) . . ? C7_2 C6_2 C11_2 122.75(17) . . ? N1_2 C7_2 C8_2 112.67(17) . . ? N1_2 C7_2 C6_2 126.34(17) . . ? C8_2 C7_2 C6_2 120.99(18) . . ? N2_2 C8_2 C3_2 125.78(17) . . ? N2_2 C8_2 C7_2 113.39(17) . . ? C3_2 C8_2 C7_2 120.83(17) . . ? C16_2 C11_2 C12_2 117.74(17) . . ? C16_2 C11_2 C6_2 119.87(18) . . ? C12_2 C11_2 C6_2 122.39(17) . . ? C13_2 C12_2 C11_2 121.07(19) . . ? C12_2 C13_2 C14_2 120.23(19) . . ? O17_2 C14_2 C15_2 124.12(19) . . ? O17_2 C14_2 C13_2 116.06(19) . . ? C15_2 C14_2 C13_2 119.82(18) . . ? C16_2 C15_2 C14_2 119.53(19) . . ? C15_2 C16_2 C11_2 121.60(19) . . ? C14_2 O17_2 C17_2 117.03(17) . . ? C22_2 C21_2 C26_2 117.34(19) . . ? C22_2 C21_2 C1_2 119.3(2) . . ? C26_2 C21_2 C1_2 123.3(2) . . ? N23_2 C22_2 C21_2 124.2(2) . . ? C22_2 N23_2 C24_2 117.3(2) . . ? N23_2 C24_2 C25_2 123.2(2) . . ? C24_2 C25_2 C26_2 118.9(2) . . ? C25_2 C26_2 C21_2 119.0(2) . . ? N2_3 S1_3 N1_3 101.03(9) . . ? C7_3 N1_3 S1_3 107.25(13) . . ? C8_3 N2_3 S1_3 106.26(13) . . ? C2_3 C1_3 C21_3 174.9(2) . . ? C1_3 C2_3 C3_3 179.4(3) . . ? C4_3 C3_3 C8_3 115.90(18) . . ? C4_3 C3_3 C2_3 122.79(19) . . ? C8_3 C3_3 C2_3 121.29(19) . . ? C3_3 C4_3 C5_3 122.69(19) . . ? C6_3 C5_3 C4_3 124.36(19) . . ? C5_3 C6_3 C7_3 114.13(17) . . ? C5_3 C6_3 C11_3 121.97(18) . . ? C7_3 C6_3 C11_3 123.90(17) . . ? N1_3 C7_3 C8_3 111.55(17) . . ? N1_3 C7_3 C6_3 126.79(17) . . ? C8_3 C7_3 C6_3 121.66(18) . . ? N2_3 C8_3 C3_3 124.86(18) . . ? N2_3 C8_3 C7_3 113.90(18) . . ? C3_3 C8_3 C7_3 121.22(18) . . ? C16_3 C11_3 C12_3 115.83(19) . . ? C16_3 C11_3 C6_3 121.22(18) . . ? C12_3 C11_3 C6_3 122.94(18) . . ? C13_3 C12_3 C11_3 122.2(2) . . ? C14_3 C13_3 C12_3 120.3(2) . . ? O17_3 C14_3 C13_3 116.15(19) . . ? O17_3 C14_3 C15_3 124.4(2) . . ? C13_3 C14_3 C15_3 119.46(19) . . ? C14_3 C15_3 C16_3 119.5(2) . . ? C15_3 C16_3 C11_3 122.8(2) . . ? C14_3 O17_3 C17_3 117.30(18) . . ? C22_3 C21_3 C26_3 117.7(2) . . ? C22_3 C21_3 C1_3 118.8(2) . . ? C26_3 C21_3 C1_3 123.5(2) . . ? N23_3 C22_3 C21_3 124.1(2) . . ? C24_3 N23_3 C22_3 117.1(2) . . ? N23_3 C24_3 C25_3 123.2(2) . . ? C26_3 C25_3 C24_3 119.2(2) . . ? C25_3 C26_3 C21_3 118.7(2) . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.252 _refine_diff_density_min -0.390 _refine_diff_density_rms 0.052