# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Jun Xuan' _publ_contact_author_email xuanjun8217@163.com loop_ _publ_author_name 'Wen-Jing Xiao' 'Jun Xuan' 'Ying Cheng' 'Jing An' 'Liang-Qiu Lu' 'Xiao-Xiao Zhang' data_101123fm _database_code_depnum_ccdc_archive 'CCDC 818677' #TrackingRef '101123fm.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C29 H28 N2 O2 S' _chemical_formula_weight 468.59 _chemical_absolute_configuration rm 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 Orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 7.9943(10) _cell_length_b 16.668(2) _cell_length_c 18.837(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2510.0(5) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 2130 _cell_measurement_theta_min 2.16 _cell_measurement_theta_max 20.96 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 992 _exptl_absorpt_coefficient_mu 0.157 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.9692 _exptl_absorpt_correction_T_max 0.9844 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 14449 _diffrn_reflns_av_R_equivalents 0.0685 _diffrn_reflns_av_sigmaI/netI 0.0779 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.16 _diffrn_reflns_theta_max 26.00 _reflns_number_total 4923 _reflns_number_gt 3293 _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^)+(0.0229P)^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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.02(9) _refine_ls_number_reflns 4923 _refine_ls_number_parameters 308 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0964 _refine_ls_R_factor_gt 0.0606 _refine_ls_wR_factor_ref 0.0954 _refine_ls_wR_factor_gt 0.0863 _refine_ls_goodness_of_fit_ref 0.984 _refine_ls_restrained_S_all 0.984 _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 C1 C 0.9022(6) 1.0988(2) 0.4093(2) 0.1170(17) Uani 1 1 d . . . H1A H 0.9731 1.0938 0.4502 0.176 Uiso 1 1 calc R . . H1B H 0.7893 1.1086 0.4243 0.176 Uiso 1 1 calc R . . H1C H 0.9400 1.1427 0.3805 0.176 Uiso 1 1 calc R . . C2 C 0.9085(5) 1.0225(2) 0.3669(2) 0.0763(11) Uani 1 1 d . . . C3 C 0.8506(4) 1.0194(2) 0.2977(3) 0.0832(13) Uani 1 1 d . . . H3 H 0.8082 1.0658 0.2770 0.100 Uiso 1 1 calc R . . C4 C 0.8539(4) 0.9502(2) 0.2591(2) 0.0705(10) Uani 1 1 d . . . H4 H 0.8140 0.9500 0.2127 0.085 Uiso 1 1 calc R . . C5 C 0.9156(4) 0.88082(19) 0.28821(17) 0.0544(8) Uani 1 1 d . . . C6 C 0.9752(4) 0.88183(19) 0.35724(19) 0.0598(9) Uani 1 1 d . . . H6 H 1.0181 0.8354 0.3777 0.072 Uiso 1 1 calc R . . C7 C 0.9701(4) 0.9523(2) 0.39519(19) 0.0718(11) Uani 1 1 d . . . H7 H 1.0097 0.9525 0.4416 0.086 Uiso 1 1 calc R . . C8 C 0.5754(4) 0.78275(19) 0.23541(15) 0.0561(8) Uani 1 1 d . . . H8 H 0.6007 0.8242 0.2001 0.067 Uiso 1 1 calc R . . C9 C 0.5125(4) 0.82305(17) 0.30334(16) 0.0541(8) Uani 1 1 d . . . H9A H 0.5511 0.8781 0.3061 0.065 Uiso 1 1 calc R . . H9B H 0.3912 0.8226 0.3052 0.065 Uiso 1 1 calc R . . C10 C 0.7101(3) 0.72084(17) 0.33374(15) 0.0431(7) Uani 1 1 d . . . H10 H 0.8143 0.7306 0.3597 0.052 Uiso 1 1 calc R . . C11 C 0.4559(4) 0.72249(19) 0.20337(16) 0.0631(9) Uani 1 1 d . . . H11A H 0.4468 0.6770 0.2353 0.076 Uiso 1 1 calc R . . H11B H 0.3461 0.7470 0.2000 0.076 Uiso 1 1 calc R . . C12 C 0.5056(4) 0.6923(2) 0.13105(16) 0.0536(8) Uani 1 1 d . . . C13 C 0.4545(5) 0.73147(19) 0.07122(18) 0.0766(11) Uani 1 1 d . . . H13 H 0.3915 0.7781 0.0759 0.092 Uiso 1 1 calc R . . C14 C 0.4932(6) 0.7043(3) 0.00438(19) 0.1009(16) Uani 1 1 d . . . H14 H 0.4572 0.7322 -0.0355 0.121 Uiso 1 1 calc R . . C15 C 0.5844(6) 0.6363(3) -0.0028(2) 0.0987(15) Uani 1 1 d . . . H15 H 0.6096 0.6169 -0.0479 0.118 Uiso 1 1 calc R . . C16 C 0.6397(5) 0.5960(3) 0.0561(3) 0.0997(15) Uani 1 1 d . . . H16 H 0.7043 0.5499 0.0511 0.120 Uiso 1 1 calc R . . C17 C 0.5991(5) 0.6242(2) 0.1226(2) 0.0816(12) Uani 1 1 d . . . H17 H 0.6358 0.5965 0.1625 0.098 Uiso 1 1 calc R . . C18 C 0.6651(4) 0.63187(18) 0.34059(15) 0.0423(8) Uani 1 1 d . . . C19 C 0.5334(4) 0.60651(18) 0.38142(17) 0.0585(9) Uani 1 1 d . . . H19 H 0.4672 0.6443 0.4044 0.070 Uiso 1 1 calc R . . C20 C 0.4967(5) 0.5254(2) 0.3892(2) 0.0750(11) Uani 1 1 d . . . H20 H 0.4052 0.5091 0.4161 0.090 Uiso 1 1 calc R . . C21 C 0.5973(6) 0.4696(2) 0.3566(2) 0.0891(13) Uani 1 1 d . . . H21 H 0.5761 0.4152 0.3624 0.107 Uiso 1 1 calc R . . C22 C 0.7292(5) 0.4946(2) 0.3154(2) 0.0809(12) Uani 1 1 d . . . H22 H 0.7963 0.4567 0.2930 0.097 Uiso 1 1 calc R . . C23 C 0.7633(4) 0.5750(2) 0.30707(17) 0.0618(10) Uani 1 1 d . . . H23 H 0.8526 0.5911 0.2788 0.074 Uiso 1 1 calc R . . C24 C 0.5876(4) 0.80421(17) 0.42978(15) 0.0427(7) Uani 1 1 d . . . C25 C 0.4984(4) 0.87337(17) 0.44853(16) 0.0573(9) Uani 1 1 d . . . H25 H 0.4374 0.9011 0.4144 0.069 Uiso 1 1 calc R . . C26 C 0.5013(4) 0.90034(19) 0.51815(19) 0.0655(10) Uani 1 1 d . . . H26 H 0.4425 0.9466 0.5300 0.079 Uiso 1 1 calc R . . C27 C 0.5885(4) 0.8606(2) 0.56973(17) 0.0645(9) Uani 1 1 d . . . H27 H 0.5897 0.8792 0.6163 0.077 Uiso 1 1 calc R . . C28 C 0.6741(4) 0.7925(2) 0.55084(16) 0.0528(8) Uani 1 1 d . . . H28 H 0.7337 0.7649 0.5855 0.063 Uiso 1 1 calc R . . C29 C 0.6746(3) 0.76365(18) 0.48180(16) 0.0469(8) Uani 1 1 d . . . H29 H 0.7333 0.7172 0.4707 0.056 Uiso 1 1 calc R . . N1 N 0.5826(3) 0.77538(13) 0.36042(11) 0.0434(6) Uani 1 1 d . . . N2 N 0.7348(3) 0.74434(12) 0.25887(13) 0.0458(6) Uani 1 1 d . . . O1 O 0.9064(3) 0.80903(13) 0.16707(11) 0.0829(7) Uani 1 1 d . . . O2 O 1.0419(2) 0.73869(13) 0.26821(12) 0.0689(7) Uani 1 1 d . . . S1 S 0.91254(10) 0.78995(5) 0.24055(4) 0.0590(3) 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 C1 0.105(3) 0.067(3) 0.179(5) -0.041(3) -0.029(4) 0.016(3) C2 0.056(2) 0.065(3) 0.108(3) -0.006(3) 0.000(3) 0.002(2) C3 0.065(3) 0.061(3) 0.124(4) 0.020(3) -0.015(3) 0.001(2) C4 0.071(2) 0.073(3) 0.067(3) 0.019(2) -0.007(2) -0.014(2) C5 0.0476(18) 0.059(2) 0.057(2) 0.0095(17) 0.0067(18) -0.0096(18) C6 0.056(2) 0.054(2) 0.070(3) 0.0075(19) -0.0039(19) -0.0031(17) C7 0.080(3) 0.064(2) 0.072(3) -0.011(2) -0.024(2) -0.004(2) C8 0.0591(19) 0.067(2) 0.0422(19) 0.0031(17) -0.0010(17) 0.0029(19) C9 0.0543(19) 0.060(2) 0.048(2) -0.0019(16) 0.0046(17) 0.0053(17) C10 0.0350(16) 0.053(2) 0.0416(18) -0.0090(15) 0.0016(13) 0.0004(15) C11 0.053(2) 0.086(2) 0.050(2) 0.0036(19) -0.0044(17) -0.0046(19) C12 0.0528(19) 0.067(2) 0.041(2) 0.0009(18) -0.0067(16) -0.0044(18) C13 0.119(3) 0.059(2) 0.051(2) -0.0022(18) -0.017(2) 0.002(2) C14 0.174(5) 0.081(3) 0.047(3) -0.001(2) -0.014(3) -0.038(3) C15 0.126(4) 0.104(4) 0.066(3) -0.026(3) 0.018(3) -0.038(4) C16 0.097(4) 0.100(4) 0.103(4) -0.045(3) -0.021(3) 0.014(3) C17 0.091(3) 0.082(3) 0.071(3) -0.013(2) -0.036(2) 0.008(3) C18 0.0428(18) 0.042(2) 0.0419(19) -0.0080(15) -0.0046(15) 0.0050(16) C19 0.055(2) 0.048(2) 0.072(3) -0.0051(17) 0.0033(19) -0.0025(17) C20 0.081(3) 0.057(2) 0.087(3) 0.013(2) -0.004(2) -0.017(2) C21 0.113(4) 0.047(2) 0.107(4) -0.002(2) -0.031(3) -0.004(3) C22 0.093(3) 0.058(3) 0.091(3) -0.024(2) -0.021(3) 0.015(2) C23 0.059(2) 0.054(2) 0.073(3) -0.0197(18) -0.0031(19) 0.0113(19) C24 0.0427(17) 0.0423(18) 0.0432(19) -0.0009(15) 0.0048(15) -0.0022(16) C25 0.066(2) 0.053(2) 0.053(2) -0.0046(17) 0.0030(17) 0.0042(19) C26 0.074(2) 0.062(2) 0.060(2) -0.0226(19) 0.010(2) 0.012(2) C27 0.067(2) 0.077(3) 0.049(2) -0.0221(19) 0.001(2) -0.011(2) C28 0.0494(19) 0.063(2) 0.046(2) -0.0014(18) -0.0003(14) -0.0081(18) C29 0.0476(18) 0.046(2) 0.047(2) -0.0073(16) 0.0074(16) -0.0012(15) N1 0.0486(14) 0.0442(14) 0.0373(15) -0.0008(12) 0.0029(12) 0.0101(13) N2 0.0459(14) 0.0550(16) 0.0365(15) -0.0057(12) 0.0058(12) 0.0022(13) O1 0.0928(17) 0.1092(19) 0.0469(15) 0.0006(13) 0.0203(13) -0.0149(17) O2 0.0418(12) 0.0840(16) 0.0810(18) -0.0105(13) 0.0126(12) 0.0073(12) S1 0.0546(5) 0.0760(6) 0.0463(5) -0.0057(5) 0.0153(4) -0.0082(5) _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 C1 C2 1.503(4) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C2 C7 1.377(4) . ? C2 C3 1.383(5) . ? C3 C4 1.365(5) . ? C3 H3 0.9300 . ? C4 C5 1.371(4) . ? C4 H4 0.9300 . ? C5 C6 1.385(4) . ? C5 S1 1.761(3) . ? C6 C7 1.375(4) . ? C6 H6 0.9300 . ? C7 H7 0.9300 . ? C8 N2 1.493(3) . ? C8 C11 1.512(4) . ? C8 C9 1.530(4) . ? C8 H8 0.9800 . ? C9 N1 1.450(3) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 N1 1.455(3) . ? C10 N2 1.477(3) . ? C10 C18 1.531(4) . ? C10 H10 0.9800 . ? C11 C12 1.505(4) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 C13 1.365(4) . ? C12 C17 1.369(4) . ? C13 C14 1.373(4) . ? C13 H13 0.9300 . ? C14 C15 1.354(5) . ? C14 H14 0.9300 . ? C15 C16 1.370(5) . ? C15 H15 0.9300 . ? C16 C17 1.379(5) . ? C16 H16 0.9300 . ? C17 H17 0.9300 . ? C18 C19 1.371(4) . ? C18 C23 1.383(4) . ? C19 C20 1.391(4) . ? C19 H19 0.9300 . ? C20 C21 1.374(5) . ? C20 H20 0.9300 . ? C21 C22 1.374(5) . ? C21 H21 0.9300 . ? C22 C23 1.377(4) . ? C22 H22 0.9300 . ? C23 H23 0.9300 . ? C24 C29 1.379(4) . ? C24 N1 1.393(3) . ? C24 C25 1.401(4) . ? C25 C26 1.387(4) . ? C25 H25 0.9300 . ? C26 C27 1.367(4) . ? C26 H26 0.9300 . ? C27 C28 1.372(4) . ? C27 H27 0.9300 . ? C28 C29 1.387(4) . ? C28 H28 0.9300 . ? C29 H29 0.9300 . ? N2 S1 1.648(2) . ? O1 S1 1.421(2) . ? O2 S1 1.439(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 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 . . ? C7 C2 C3 117.0(3) . . ? C7 C2 C1 121.7(4) . . ? C3 C2 C1 121.4(4) . . ? C4 C3 C2 121.8(4) . . ? C4 C3 H3 119.1 . . ? C2 C3 H3 119.1 . . ? C3 C4 C5 120.4(4) . . ? C3 C4 H4 119.8 . . ? C5 C4 H4 119.8 . . ? C4 C5 C6 119.3(3) . . ? C4 C5 S1 121.1(3) . . ? C6 C5 S1 119.6(3) . . ? C7 C6 C5 119.2(3) . . ? C7 C6 H6 120.4 . . ? C5 C6 H6 120.4 . . ? C6 C7 C2 122.3(4) . . ? C6 C7 H7 118.8 . . ? C2 C7 H7 118.8 . . ? N2 C8 C11 111.9(2) . . ? N2 C8 C9 102.8(2) . . ? C11 C8 C9 114.7(2) . . ? N2 C8 H8 109.1 . . ? C11 C8 H8 109.1 . . ? C9 C8 H8 109.1 . . ? N1 C9 C8 104.6(2) . . ? N1 C9 H9A 110.8 . . ? C8 C9 H9A 110.8 . . ? N1 C9 H9B 110.8 . . ? C8 C9 H9B 110.8 . . ? H9A C9 H9B 108.9 . . ? N1 C10 N2 104.9(2) . . ? N1 C10 C18 114.3(2) . . ? N2 C10 C18 111.6(2) . . ? N1 C10 H10 108.6 . . ? N2 C10 H10 108.6 . . ? C18 C10 H10 108.6 . . ? C12 C11 C8 114.6(3) . . ? C12 C11 H11A 108.6 . . ? C8 C11 H11A 108.6 . . ? C12 C11 H11B 108.6 . . ? C8 C11 H11B 108.6 . . ? H11A C11 H11B 107.6 . . ? C13 C12 C17 117.7(3) . . ? C13 C12 C11 120.6(3) . . ? C17 C12 C11 121.7(3) . . ? C12 C13 C14 122.1(4) . . ? C12 C13 H13 118.9 . . ? C14 C13 H13 118.9 . . ? C15 C14 C13 119.3(4) . . ? C15 C14 H14 120.4 . . ? C13 C14 H14 120.4 . . ? C14 C15 C16 120.2(4) . . ? C14 C15 H15 119.9 . . ? C16 C15 H15 119.9 . . ? C15 C16 C17 119.5(4) . . ? C15 C16 H16 120.2 . . ? C17 C16 H16 120.2 . . ? C12 C17 C16 121.2(4) . . ? C12 C17 H17 119.4 . . ? C16 C17 H17 119.4 . . ? C19 C18 C23 118.7(3) . . ? C19 C18 C10 121.8(3) . . ? C23 C18 C10 119.5(3) . . ? C18 C19 C20 121.4(3) . . ? C18 C19 H19 119.3 . . ? C20 C19 H19 119.3 . . ? C21 C20 C19 119.1(4) . . ? C21 C20 H20 120.4 . . ? C19 C20 H20 120.4 . . ? C20 C21 C22 119.8(4) . . ? C20 C21 H21 120.1 . . ? C22 C21 H21 120.1 . . ? C21 C22 C23 120.7(4) . . ? C21 C22 H22 119.6 . . ? C23 C22 H22 119.6 . . ? C22 C23 C18 120.2(4) . . ? C22 C23 H23 119.9 . . ? C18 C23 H23 119.9 . . ? C29 C24 N1 120.8(3) . . ? C29 C24 C25 118.8(3) . . ? N1 C24 C25 120.4(3) . . ? C26 C25 C24 119.8(3) . . ? C26 C25 H25 120.1 . . ? C24 C25 H25 120.1 . . ? C27 C26 C25 121.6(3) . . ? C27 C26 H26 119.2 . . ? C25 C26 H26 119.2 . . ? C26 C27 C28 118.1(3) . . ? C26 C27 H27 121.0 . . ? C28 C27 H27 121.0 . . ? C27 C28 C29 122.1(3) . . ? C27 C28 H28 118.9 . . ? C29 C28 H28 118.9 . . ? C24 C29 C28 119.7(3) . . ? C24 C29 H29 120.2 . . ? C28 C29 H29 120.2 . . ? C24 N1 C9 121.2(2) . . ? C24 N1 C10 121.3(2) . . ? C9 N1 C10 110.9(2) . . ? C10 N2 C8 106.4(2) . . ? C10 N2 S1 115.97(18) . . ? C8 N2 S1 118.42(18) . . ? O1 S1 O2 120.68(14) . . ? O1 S1 N2 106.12(14) . . ? O2 S1 N2 105.65(12) . . ? O1 S1 C5 107.74(15) . . ? O2 S1 C5 108.43(15) . . ? N2 S1 C5 107.58(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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C7 C2 C3 C4 0.0(6) . . . . ? C1 C2 C3 C4 -179.1(3) . . . . ? C2 C3 C4 C5 0.0(6) . . . . ? C3 C4 C5 C6 -0.2(5) . . . . ? C3 C4 C5 S1 177.2(3) . . . . ? C4 C5 C6 C7 0.4(5) . . . . ? S1 C5 C6 C7 -177.1(3) . . . . ? C5 C6 C7 C2 -0.4(5) . . . . ? C3 C2 C7 C6 0.1(6) . . . . ? C1 C2 C7 C6 179.3(4) . . . . ? N2 C8 C9 N1 -27.0(3) . . . . ? C11 C8 C9 N1 94.6(3) . . . . ? N2 C8 C11 C12 -72.4(3) . . . . ? C9 C8 C11 C12 171.1(3) . . . . ? C8 C11 C12 C13 -89.2(4) . . . . ? C8 C11 C12 C17 92.5(4) . . . . ? C17 C12 C13 C14 0.4(5) . . . . ? C11 C12 C13 C14 -178.0(3) . . . . ? C12 C13 C14 C15 0.3(6) . . . . ? C13 C14 C15 C16 -1.1(7) . . . . ? C14 C15 C16 C17 1.3(7) . . . . ? C13 C12 C17 C16 -0.2(6) . . . . ? C11 C12 C17 C16 178.1(3) . . . . ? C15 C16 C17 C12 -0.6(7) . . . . ? N1 C10 C18 C19 -12.8(4) . . . . ? N2 C10 C18 C19 -131.8(3) . . . . ? N1 C10 C18 C23 169.7(3) . . . . ? N2 C10 C18 C23 50.8(3) . . . . ? C23 C18 C19 C20 -0.4(5) . . . . ? C10 C18 C19 C20 -177.9(3) . . . . ? C18 C19 C20 C21 1.6(5) . . . . ? C19 C20 C21 C22 -1.8(6) . . . . ? C20 C21 C22 C23 0.8(6) . . . . ? C21 C22 C23 C18 0.4(5) . . . . ? C19 C18 C23 C22 -0.6(5) . . . . ? C10 C18 C23 C22 176.9(3) . . . . ? C29 C24 C25 C26 1.1(4) . . . . ? N1 C24 C25 C26 178.5(3) . . . . ? C24 C25 C26 C27 -0.6(5) . . . . ? C25 C26 C27 C28 0.0(5) . . . . ? C26 C27 C28 C29 0.1(5) . . . . ? N1 C24 C29 C28 -178.4(3) . . . . ? C25 C24 C29 C28 -1.0(4) . . . . ? C27 C28 C29 C24 0.4(5) . . . . ? C29 C24 N1 C9 -171.0(3) . . . . ? C25 C24 N1 C9 11.6(4) . . . . ? C29 C24 N1 C10 -22.1(4) . . . . ? C25 C24 N1 C10 160.5(3) . . . . ? C8 C9 N1 C24 164.0(2) . . . . ? C8 C9 N1 C10 12.2(3) . . . . ? N2 C10 N1 C24 -143.8(2) . . . . ? C18 C10 N1 C24 93.5(3) . . . . ? N2 C10 N1 C9 7.9(3) . . . . ? C18 C10 N1 C9 -114.7(3) . . . . ? N1 C10 N2 C8 -25.6(3) . . . . ? C18 C10 N2 C8 98.8(3) . . . . ? N1 C10 N2 S1 108.5(2) . . . . ? C18 C10 N2 S1 -127.2(2) . . . . ? C11 C8 N2 C10 -91.0(3) . . . . ? C9 C8 N2 C10 32.6(3) . . . . ? C11 C8 N2 S1 136.3(2) . . . . ? C9 C8 N2 S1 -100.1(2) . . . . ? C10 N2 S1 O1 -178.10(19) . . . . ? C8 N2 S1 O1 -49.8(2) . . . . ? C10 N2 S1 O2 52.7(2) . . . . ? C8 N2 S1 O2 -179.0(2) . . . . ? C10 N2 S1 C5 -63.0(2) . . . . ? C8 N2 S1 C5 65.3(2) . . . . ? C4 C5 S1 O1 23.6(3) . . . . ? C6 C5 S1 O1 -159.0(2) . . . . ? C4 C5 S1 O2 155.7(2) . . . . ? C6 C5 S1 O2 -26.8(3) . . . . ? C4 C5 S1 N2 -90.5(3) . . . . ? C6 C5 S1 N2 87.0(3) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.286 _refine_diff_density_min -0.181 _refine_diff_density_rms 0.032