data_global _journal_name_full Org.Biomol.Chem. _journal_coden_cambridge 0177 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Lei Zhu' _publ_author_name 'Lei Zhu' _publ_contact_author_email lzhu@chem.fsu.edu data_zhu141 _database_code_depnum_ccdc_archive 'CCDC 786092' #TrackingRef '- 2b.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C36 H31 N5 S2' _chemical_formula_sum 'C36 H31 N5 S2' _chemical_formula_weight 597.78 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' 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 _symmetry_space_group_name_Hall -P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.2947(10) _cell_length_b 9.8820(12) _cell_length_c 25.1671(19) _cell_angle_alpha 86.318(5) _cell_angle_beta 83.519(6) _cell_angle_gamma 81.658(7) _cell_volume 1537.2(3) _cell_formula_units_Z 2 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 1123 _cell_measurement_theta_min 2.28 _cell_measurement_theta_max 17.99 _exptl_crystal_description irregular _exptl_crystal_colour colorless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.291 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 628 _exptl_absorpt_coefficient_mu 0.208 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.9695 _exptl_absorpt_correction_T_max 0.9856 _exptl_absorpt_process_details twinabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 2148 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0348 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 0.82 _diffrn_reflns_theta_max 17.95 _reflns_number_total 2148 _reflns_number_gt 2091 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0435P)^2^+1.3093P] 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 2148 _refine_ls_number_parameters 390 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0391 _refine_ls_R_factor_gt 0.0378 _refine_ls_wR_factor_ref 0.0996 _refine_ls_wR_factor_gt 0.0990 _refine_ls_goodness_of_fit_ref 1.209 _refine_ls_restrained_S_all 1.209 _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 0.4606(3) 0.44977(19) 0.31963(7) 0.0303(6) Uani 1 1 d . . . S2 S 0.9619(3) 0.87297(18) 0.22408(7) 0.0262(6) Uani 1 1 d . . . C1 C -0.7943(11) -0.4482(7) 0.5561(3) 0.036(2) Uani 1 1 d . . . H1A H -0.9298 -0.4586 0.5421 0.054 Uiso 1 1 calc R . . H1B H -0.8257 -0.4136 0.5922 0.054 Uiso 1 1 calc R . . H1C H -0.7028 -0.5372 0.5575 0.054 Uiso 1 1 calc R . . C2 C -0.6773(13) -0.3473(6) 0.5196(3) 0.0227(19) Uani 1 1 d . . . C3 C -0.7444(11) -0.2992(8) 0.4713(4) 0.033(2) Uani 1 1 d . . . H3 H -0.8683 -0.3285 0.4599 0.040 Uiso 1 1 calc R . . C4 C -0.6352(13) -0.2089(8) 0.4391(3) 0.032(2) Uani 1 1 d . . . H4 H -0.6816 -0.1770 0.4053 0.039 Uiso 1 1 calc R . . C5 C -0.4559(12) -0.1646(7) 0.4564(3) 0.0181(18) Uani 1 1 d . . . C6 C -0.4940(14) -0.3006(8) 0.5329(3) 0.030(2) Uani 1 1 d . . . H6 H -0.4410 -0.3352 0.5657 0.036 Uiso 1 1 calc R . . C7 C -0.3356(12) -0.0642(7) 0.4246(3) 0.0227(19) Uani 1 1 d . . . C8 C -0.3074(14) 0.0746(8) 0.3483(3) 0.030(2) Uani 1 1 d . . . H8 H -0.3633 0.1094 0.3159 0.035 Uiso 1 1 calc R . . C9 C -0.1234(12) 0.1223(7) 0.3608(3) 0.0211(19) Uani 1 1 d . . . C10 C -0.0481(11) 0.0722(8) 0.4086(4) 0.030(2) Uani 1 1 d . . . H10 H 0.0765 0.1022 0.4194 0.037 Uiso 1 1 calc R . . C11 C -0.1529(12) -0.0216(7) 0.4410(3) 0.0250(19) Uani 1 1 d . . . H11 H -0.1008 -0.0565 0.4738 0.030 Uiso 1 1 calc R . . C12 C -0.0160(13) 0.2226(7) 0.3253(3) 0.031(2) Uani 1 1 d . . . H12 H -0.0780 0.2503 0.2929 0.037 Uiso 1 1 calc R . . C13 C 0.1553(13) 0.2785(8) 0.3330(3) 0.032(2) Uani 1 1 d . . . H13 H 0.2206 0.2494 0.3648 0.039 Uiso 1 1 calc R . . C14 C 0.2545(10) 0.3791(7) 0.2983(3) 0.0250(19) Uani 1 1 d . . . C15 C 0.2131(11) 0.4322(7) 0.2476(3) 0.0262(19) Uani 1 1 d . . . H15 H 0.1054 0.4054 0.2285 0.031 Uiso 1 1 calc R . . C16 C 0.3461(12) 0.5289(7) 0.2275(3) 0.028(2) Uani 1 1 d . . . H16 H 0.3353 0.5759 0.1936 0.033 Uiso 1 1 calc R . . C17 C 0.4933(11) 0.5503(7) 0.2610(3) 0.0177(18) Uani 1 1 d . . . C18 C 0.6487(11) 0.6445(7) 0.2538(3) 0.0212(18) Uani 1 1 d . . . H18 H 0.6625 0.6917 0.2197 0.025 Uiso 1 1 calc R . . C19 C 0.7762(12) 0.6736(7) 0.2892(3) 0.0254(19) Uani 1 1 d . . . H19 H 0.7626 0.6269 0.3234 0.030 Uiso 1 1 calc R . . C20 C 0.9325(12) 0.7684(7) 0.2813(3) 0.0213(18) Uani 1 1 d . . . C21 C 1.0785(12) 0.7855(7) 0.3151(3) 0.0272(19) Uani 1 1 d . . . H21 H 1.0858 0.7385 0.3491 0.033 Uiso 1 1 calc R . . C22 C 1.2211(11) 0.8820(7) 0.2942(3) 0.0244(18) Uani 1 1 d . . . H22 H 1.3327 0.9052 0.3129 0.029 Uiso 1 1 calc R . . C23 C 1.1793(10) 0.9359(7) 0.2453(3) 0.0198(18) Uani 1 1 d . . . C24 C 1.2841(11) 1.0409(7) 0.2114(3) 0.028(2) Uani 1 1 d . . . H24A H 1.2073 1.1328 0.2200 0.034 Uiso 1 1 calc R . . H24B H 1.4349 1.0365 0.2198 0.034 Uiso 1 1 calc R . . C25 C 1.3473(11) 1.1411(7) 0.1216(3) 0.032(2) Uani 1 1 d . . . H25A H 1.3823 1.1151 0.0840 0.038 Uiso 1 1 calc R . . H25B H 1.4802 1.1655 0.1339 0.038 Uiso 1 1 calc R . . C26 C 1.1774(12) 1.2658(8) 0.1235(3) 0.0239(18) Uani 1 1 d . . . C27 C 0.9625(13) 1.2585(8) 0.1386(3) 0.031(2) Uani 1 1 d . . . H27 H 0.9158 1.1735 0.1506 0.037 Uiso 1 1 calc R . . C28 C 0.8139(13) 1.3774(11) 0.1363(3) 0.049(2) Uani 1 1 d . . . H28 H 0.6639 1.3756 0.1456 0.058 Uiso 1 1 calc R . . C29 C 0.8945(17) 1.4988(8) 0.1196(3) 0.042(2) Uani 1 1 d . . . H29 H 0.7997 1.5825 0.1175 0.050 Uiso 1 1 calc R . . C30 C 1.1086(18) 1.4962(9) 0.1063(3) 0.040(2) Uani 1 1 d . . . H30 H 1.1599 1.5802 0.0948 0.048 Uiso 1 1 calc R . . C31 C 1.4243(10) 0.8976(7) 0.1374(3) 0.0246(19) Uani 1 1 d . . . H31A H 1.4103 0.8248 0.1660 0.030 Uiso 1 1 calc R . . H31B H 1.5762 0.9155 0.1332 0.030 Uiso 1 1 calc R . . C32 C 1.3749(13) 0.8470(7) 0.0863(3) 0.0223(19) Uani 1 1 d . . . C33 C 1.1755(13) 0.8761(8) 0.0672(3) 0.033(2) Uani 1 1 d . . . H33 H 1.0627 0.9358 0.0854 0.039 Uiso 1 1 calc R . . C34 C 1.1423(16) 0.8164(10) 0.0206(4) 0.048(2) Uani 1 1 d . . . H34 H 1.0064 0.8348 0.0066 0.058 Uiso 1 1 calc R . . C35 C 1.309(2) 0.7308(9) -0.0047(4) 0.060(3) Uani 1 1 d . . . H35 H 1.2925 0.6898 -0.0369 0.072 Uiso 1 1 calc R . . C36 C 1.5002(18) 0.7062(9) 0.0178(5) 0.059(3) Uani 1 1 d . . . H36 H 1.6147 0.6458 0.0006 0.071 Uiso 1 1 calc R . . N1 N -0.3863(9) -0.2112(6) 0.5034(3) 0.0250(15) Uani 1 1 d . . . N2 N -0.4123(9) -0.0161(7) 0.3782(3) 0.0277(15) Uani 1 1 d . . . N3 N 1.2846(8) 1.0224(5) 0.1542(2) 0.0193(14) Uani 1 1 d . . . N4 N 1.2521(10) 1.3844(7) 0.1084(2) 0.0331(16) Uani 1 1 d . . . N5 N 1.5357(10) 0.7609(7) 0.0619(3) 0.0400(17) Uani 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 0.0277(12) 0.0314(12) 0.0336(14) 0.0078(11) -0.0057(10) -0.0119(10) S2 0.0332(12) 0.0239(11) 0.0244(12) 0.0050(10) -0.0082(10) -0.0127(10) C1 0.040(5) 0.043(5) 0.022(5) 0.000(4) 0.003(4) -0.001(4) C2 0.038(6) 0.008(4) 0.021(6) 0.002(4) 0.004(4) -0.006(4) C3 0.032(5) 0.032(5) 0.042(7) 0.009(5) -0.011(5) -0.021(5) C4 0.027(5) 0.033(5) 0.041(6) 0.014(5) -0.020(5) -0.016(4) C5 0.031(6) 0.015(4) 0.008(5) -0.003(5) -0.004(5) 0.003(4) C6 0.042(6) 0.032(5) 0.020(5) 0.000(5) -0.007(5) -0.015(5) C7 0.023(6) 0.029(5) 0.012(5) 0.004(4) 0.005(5) 0.003(5) C8 0.033(5) 0.023(5) 0.034(5) -0.001(5) -0.018(5) 0.000(5) C9 0.021(5) 0.021(5) 0.018(5) 0.006(5) -0.002(4) 0.007(5) C10 0.017(5) 0.017(5) 0.059(7) -0.008(5) 0.010(5) -0.014(4) C11 0.023(5) 0.027(5) 0.027(5) -0.006(5) -0.011(5) 0.001(4) C12 0.054(6) 0.018(4) 0.016(5) -0.001(4) 0.002(5) 0.006(5) C13 0.024(5) 0.030(5) 0.047(6) -0.008(5) -0.012(5) -0.009(4) C14 0.021(5) 0.027(5) 0.025(6) 0.002(4) 0.010(4) -0.006(4) C15 0.023(5) 0.024(5) 0.035(6) -0.010(4) -0.001(4) -0.015(4) C16 0.029(5) 0.025(5) 0.033(5) 0.000(4) -0.014(5) -0.011(5) C17 0.014(5) 0.012(4) 0.028(5) 0.001(4) 0.002(4) -0.008(4) C18 0.019(4) 0.022(5) 0.025(5) -0.001(4) -0.011(4) -0.005(4) C19 0.031(5) 0.016(4) 0.026(5) 0.001(4) 0.005(5) 0.000(4) C20 0.028(5) 0.028(5) 0.009(5) 0.002(4) -0.007(4) -0.009(4) C21 0.040(5) 0.026(5) 0.016(5) -0.001(4) 0.001(5) -0.007(4) C22 0.031(5) 0.025(5) 0.020(5) -0.006(4) -0.009(4) -0.005(4) C23 0.022(5) 0.016(4) 0.025(6) -0.010(4) -0.007(4) -0.008(4) C24 0.038(5) 0.029(5) 0.019(6) 0.001(4) -0.003(4) -0.007(4) C25 0.042(5) 0.031(5) 0.019(5) 0.007(4) 0.001(4) -0.006(5) C26 0.038(6) 0.018(6) 0.014(4) 0.000(4) 0.010(4) -0.007(5) C27 0.022(5) 0.020(5) 0.052(6) -0.010(4) -0.002(4) -0.004(5) C28 0.029(5) 0.061(7) 0.062(6) -0.025(6) -0.026(5) 0.001(7) C29 0.058(8) 0.017(6) 0.049(6) -0.008(5) -0.023(5) 0.015(5) C30 0.062(7) 0.034(7) 0.019(5) 0.004(4) 0.004(5) 0.001(6) C31 0.025(4) 0.021(5) 0.027(5) -0.006(4) -0.008(4) 0.003(4) C32 0.038(6) 0.005(4) 0.022(5) 0.001(4) 0.006(5) -0.002(4) C33 0.037(6) 0.027(5) 0.035(6) -0.001(5) -0.009(4) -0.001(4) C34 0.076(8) 0.033(5) 0.042(7) 0.010(5) -0.032(6) -0.011(6) C35 0.115(10) 0.024(6) 0.039(6) 0.000(5) -0.004(8) -0.010(7) C36 0.081(9) 0.047(7) 0.040(7) -0.010(6) 0.025(6) 0.002(6) N1 0.033(4) 0.018(4) 0.026(4) -0.005(3) 0.001(4) -0.011(3) N2 0.026(4) 0.028(4) 0.031(5) 0.005(4) 0.000(4) -0.015(4) N3 0.023(3) 0.015(4) 0.017(4) 0.002(3) 0.004(3) -0.002(3) N4 0.057(5) 0.013(4) 0.026(4) 0.007(3) 0.003(3) -0.001(5) N5 0.060(5) 0.027(4) 0.030(5) -0.009(4) 0.011(4) -0.001(4) _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 C14 1.710(7) . ? S1 C17 1.734(7) . ? S2 C20 1.726(6) . ? S2 C23 1.732(7) . ? C1 C2 1.524(9) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.366(9) . ? C2 C6 1.385(9) . ? C3 C4 1.373(9) . ? C3 H3 0.9500 . ? C4 C5 1.390(9) . ? C4 H4 0.9500 . ? C5 N1 1.339(8) . ? C5 C7 1.476(9) . ? C6 N1 1.330(8) . ? C6 H6 0.9500 . ? C7 N2 1.347(8) . ? C7 C11 1.392(9) . ? C8 N2 1.332(9) . ? C8 C9 1.386(9) . ? C8 H8 0.9500 . ? C9 C10 1.379(9) . ? C9 C12 1.477(10) . ? C10 C11 1.385(9) . ? C10 H10 0.9500 . ? C11 H11 0.9500 . ? C12 C13 1.318(10) . ? C12 H12 0.9500 . ? C13 C14 1.444(9) . ? C13 H13 0.9500 . ? C14 C15 1.387(9) . ? C15 C16 1.394(9) . ? C15 H15 0.9500 . ? C16 C17 1.367(9) . ? C16 H16 0.9500 . ? C17 C18 1.435(10) . ? C18 C19 1.336(9) . ? C18 H18 0.9500 . ? C19 C20 1.444(10) . ? C19 H19 0.9500 . ? C20 C21 1.356(9) . ? C21 C22 1.438(9) . ? C21 H21 0.9500 . ? C22 C23 1.349(9) . ? C22 H22 0.9500 . ? C23 C24 1.482(9) . ? C24 N3 1.463(8) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 N3 1.463(8) . ? C25 C26 1.510(9) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 N4 1.342(8) . ? C26 C27 1.374(8) . ? C27 C28 1.394(10) . ? C27 H27 0.9500 . ? C28 C29 1.392(11) . ? C28 H28 0.9500 . ? C29 C30 1.348(10) . ? C29 H29 0.9500 . ? C30 N4 1.324(9) . ? C30 H30 0.9500 . ? C31 N3 1.463(8) . ? C31 C32 1.489(9) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 N5 1.342(8) . ? C32 C33 1.380(9) . ? C33 C34 1.395(10) . ? C33 H33 0.9500 . ? C34 C35 1.373(11) . ? C34 H34 0.9500 . ? C35 C36 1.372(12) . ? C35 H35 0.9500 . ? C36 N5 1.320(11) . ? C36 H36 0.9500 . ? 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 C14 S1 C17 92.8(4) . . ? C20 S2 C23 92.2(4) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C3 C2 C6 115.8(6) . . ? C3 C2 C1 122.1(8) . . ? C6 C2 C1 122.1(8) . . ? C2 C3 C4 120.9(7) . . ? C2 C3 H3 119.6 . . ? C4 C3 H3 119.6 . . ? C3 C4 C5 119.4(7) . . ? C3 C4 H4 120.3 . . ? C5 C4 H4 120.3 . . ? N1 C5 C4 120.8(6) . . ? N1 C5 C7 117.1(8) . . ? C4 C5 C7 122.2(8) . . ? N1 C6 C2 125.1(7) . . ? N1 C6 H6 117.4 . . ? C2 C6 H6 117.4 . . ? N2 C7 C11 121.5(6) . . ? N2 C7 C5 115.9(8) . . ? C11 C7 C5 122.6(8) . . ? N2 C8 C9 125.4(6) . . ? N2 C8 H8 117.3 . . ? C9 C8 H8 117.3 . . ? C10 C9 C8 116.1(6) . . ? C10 C9 C12 121.9(8) . . ? C8 C9 C12 122.0(8) . . ? C9 C10 C11 120.5(7) . . ? C9 C10 H10 119.8 . . ? C11 C10 H10 119.8 . . ? C10 C11 C7 119.0(7) . . ? C10 C11 H11 120.5 . . ? C7 C11 H11 120.5 . . ? C13 C12 C9 128.0(7) . . ? C13 C12 H12 116.0 . . ? C9 C12 H12 116.0 . . ? C12 C13 C14 127.1(7) . . ? C12 C13 H13 116.5 . . ? C14 C13 H13 116.5 . . ? C15 C14 C13 130.7(7) . . ? C15 C14 S1 110.4(5) . . ? C13 C14 S1 118.9(6) . . ? C14 C15 C16 113.0(7) . . ? C14 C15 H15 123.5 . . ? C16 C15 H15 123.5 . . ? C17 C16 C15 114.1(7) . . ? C17 C16 H16 123.0 . . ? C15 C16 H16 123.0 . . ? C16 C17 C18 128.7(6) . . ? C16 C17 S1 109.8(5) . . ? C18 C17 S1 121.4(5) . . ? C19 C18 C17 127.7(6) . . ? C19 C18 H18 116.2 . . ? C17 C18 H18 116.2 . . ? C18 C19 C20 127.0(6) . . ? C18 C19 H19 116.5 . . ? C20 C19 H19 116.5 . . ? C21 C20 C19 126.5(6) . . ? C21 C20 S2 110.8(5) . . ? C19 C20 S2 122.7(5) . . ? C20 C21 C22 113.1(7) . . ? C20 C21 H21 123.4 . . ? C22 C21 H21 123.4 . . ? C23 C22 C21 112.7(6) . . ? C23 C22 H22 123.6 . . ? C21 C22 H22 123.6 . . ? C22 C23 C24 129.2(6) . . ? C22 C23 S2 111.1(5) . . ? C24 C23 S2 119.6(5) . . ? N3 C24 C23 112.5(5) . . ? N3 C24 H24A 109.1 . . ? C23 C24 H24A 109.1 . . ? N3 C24 H24B 109.1 . . ? C23 C24 H24B 109.1 . . ? H24A C24 H24B 107.8 . . ? N3 C25 C26 114.4(6) . . ? N3 C25 H25A 108.7 . . ? C26 C25 H25A 108.7 . . ? N3 C25 H25B 108.7 . . ? C26 C25 H25B 108.7 . . ? H25A C25 H25B 107.6 . . ? N4 C26 C27 122.5(6) . . ? N4 C26 C25 114.7(7) . . ? C27 C26 C25 122.7(7) . . ? C26 C27 C28 119.2(7) . . ? C26 C27 H27 120.4 . . ? C28 C27 H27 120.4 . . ? C29 C28 C27 117.2(7) . . ? C29 C28 H28 121.4 . . ? C27 C28 H28 121.4 . . ? C30 C29 C28 119.3(7) . . ? C30 C29 H29 120.3 . . ? C28 C29 H29 120.3 . . ? N4 C30 C29 124.3(7) . . ? N4 C30 H30 117.9 . . ? C29 C30 H30 117.9 . . ? N3 C31 C32 113.8(6) . . ? N3 C31 H31A 108.8 . . ? C32 C31 H31A 108.8 . . ? N3 C31 H31B 108.8 . . ? C32 C31 H31B 108.8 . . ? H31A C31 H31B 107.7 . . ? N5 C32 C33 121.8(7) . . ? N5 C32 C31 114.5(7) . . ? C33 C32 C31 123.5(7) . . ? C32 C33 C34 118.9(7) . . ? C32 C33 H33 120.5 . . ? C34 C33 H33 120.5 . . ? C35 C34 C33 118.9(8) . . ? C35 C34 H34 120.5 . . ? C33 C34 H34 120.5 . . ? C36 C35 C34 117.9(9) . . ? C36 C35 H35 121.0 . . ? C34 C35 H35 121.0 . . ? N5 C36 C35 124.4(9) . . ? N5 C36 H36 117.8 . . ? C35 C36 H36 117.8 . . ? C6 N1 C5 118.0(6) . . ? C8 N2 C7 117.6(6) . . ? C24 N3 C31 111.6(5) . . ? C24 N3 C25 111.7(5) . . ? C31 N3 C25 110.2(5) . . ? C30 N4 C26 117.3(6) . . ? C36 N5 C32 118.1(7) . . ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C2 C3 C4 -0.7(9) . . . . ? C1 C2 C3 C4 -179.6(6) . . . . ? C2 C3 C4 C5 -1.0(10) . . . . ? C3 C4 C5 N1 1.5(10) . . . . ? C3 C4 C5 C7 -177.9(6) . . . . ? C3 C2 C6 N1 2.2(10) . . . . ? C1 C2 C6 N1 -178.9(6) . . . . ? N1 C5 C7 N2 -178.3(6) . . . . ? C4 C5 C7 N2 1.1(9) . . . . ? N1 C5 C7 C11 2.2(9) . . . . ? C4 C5 C7 C11 -178.4(7) . . . . ? N2 C8 C9 C10 -1.2(10) . . . . ? N2 C8 C9 C12 179.7(6) . . . . ? C8 C9 C10 C11 0.8(9) . . . . ? C12 C9 C10 C11 179.9(6) . . . . ? C9 C10 C11 C7 -0.2(9) . . . . ? N2 C7 C11 C10 -0.1(9) . . . . ? C5 C7 C11 C10 179.5(6) . . . . ? C10 C9 C12 C13 -1.0(10) . . . . ? C8 C9 C12 C13 178.1(7) . . . . ? C9 C12 C13 C14 -178.3(6) . . . . ? C12 C13 C14 C15 -7.0(12) . . . . ? C12 C13 C14 S1 173.6(6) . . . . ? C17 S1 C14 C15 -0.1(5) . . . . ? C17 S1 C14 C13 179.4(6) . . . . ? C13 C14 C15 C16 179.9(7) . . . . ? S1 C14 C15 C16 -0.7(7) . . . . ? C14 C15 C16 C17 1.4(8) . . . . ? C15 C16 C17 C18 -178.0(6) . . . . ? C15 C16 C17 S1 -1.4(7) . . . . ? C14 S1 C17 C16 0.9(5) . . . . ? C14 S1 C17 C18 177.7(5) . . . . ? C16 C17 C18 C19 172.6(7) . . . . ? S1 C17 C18 C19 -3.6(9) . . . . ? C17 C18 C19 C20 179.8(6) . . . . ? C18 C19 C20 C21 -171.7(6) . . . . ? C18 C19 C20 S2 5.9(9) . . . . ? C23 S2 C20 C21 1.9(5) . . . . ? C23 S2 C20 C19 -176.1(5) . . . . ? C19 C20 C21 C22 176.3(6) . . . . ? S2 C20 C21 C22 -1.5(7) . . . . ? C20 C21 C22 C23 0.2(8) . . . . ? C21 C22 C23 C24 177.9(6) . . . . ? C21 C22 C23 S2 1.2(7) . . . . ? C20 S2 C23 C22 -1.7(5) . . . . ? C20 S2 C23 C24 -178.8(5) . . . . ? C22 C23 C24 N3 149.2(7) . . . . ? S2 C23 C24 N3 -34.3(7) . . . . ? N3 C25 C26 N4 160.3(6) . . . . ? N3 C25 C26 C27 -20.7(9) . . . . ? N4 C26 C27 C28 2.7(10) . . . . ? C25 C26 C27 C28 -176.2(7) . . . . ? C26 C27 C28 C29 -1.4(10) . . . . ? C27 C28 C29 C30 0.4(11) . . . . ? C28 C29 C30 N4 -0.4(11) . . . . ? N3 C31 C32 N5 160.6(5) . . . . ? N3 C31 C32 C33 -24.4(8) . . . . ? N5 C32 C33 C34 -1.3(9) . . . . ? C31 C32 C33 C34 -176.0(6) . . . . ? C32 C33 C34 C35 0.0(10) . . . . ? C33 C34 C35 C36 1.1(11) . . . . ? C34 C35 C36 N5 -1.0(13) . . . . ? C2 C6 N1 C5 -1.8(9) . . . . ? C4 C5 N1 C6 -0.1(9) . . . . ? C7 C5 N1 C6 179.3(5) . . . . ? C9 C8 N2 C7 1.0(9) . . . . ? C11 C7 N2 C8 -0.3(9) . . . . ? C5 C7 N2 C8 -179.9(5) . . . . ? C23 C24 N3 C31 -67.7(7) . . . . ? C23 C24 N3 C25 168.3(5) . . . . ? C32 C31 N3 C24 159.7(5) . . . . ? C32 C31 N3 C25 -75.6(7) . . . . ? C26 C25 N3 C24 -73.0(7) . . . . ? C26 C25 N3 C31 162.2(6) . . . . ? C29 C30 N4 C26 1.5(10) . . . . ? C27 C26 N4 C30 -2.7(9) . . . . ? C25 C26 N4 C30 176.3(6) . . . . ? C35 C36 N5 C32 -0.4(12) . . . . ? C33 C32 N5 C36 1.5(9) . . . . ? C31 C32 N5 C36 176.7(6) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 17.95 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.155 _refine_diff_density_min -0.198 _refine_diff_density_rms 0.044