data_z _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H48 N2 O6 S2' _chemical_formula_weight 644.86 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 Monoclinic _symmetry_space_group_name_H-M P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.0973(2) _cell_length_b 8.2011(2) _cell_length_c 22.9008(6) _cell_angle_alpha 90.00 _cell_angle_beta 99.3570(10) _cell_angle_gamma 90.00 _cell_volume 1685.85(7) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.32 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.270 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 692 _exptl_absorpt_coefficient_mu 0.204 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9192 _exptl_absorpt_correction_T_max 0.9376 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 19770 _diffrn_reflns_av_R_equivalents 0.0222 _diffrn_reflns_av_sigmaI/netI 0.0231 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 0.90 _diffrn_reflns_theta_max 25.01 _reflns_number_total 5654 _reflns_number_gt 5438 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0567P)^2^+0.6121P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00(6) _chemical_absolute_configuration 'ad' _refine_ls_number_reflns 5654 _refine_ls_number_parameters 397 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0359 _refine_ls_R_factor_gt 0.0343 _refine_ls_wR_factor_ref 0.0932 _refine_ls_wR_factor_gt 0.0915 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _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 S2 S 1.86628(6) 0.87357(7) 0.43136(3) 0.02577(14) Uani 1 1 d . . . O4 O 1.81444(18) 0.8276(2) 0.48472(8) 0.0361(4) Uani 1 1 d . . . O5 O 1.81082(18) 1.0185(2) 0.40050(8) 0.0351(4) Uani 1 1 d . . . O6 O 2.34825(18) 0.8129(2) 0.34117(7) 0.0310(4) Uani 1 1 d . . . N2 N 2.0469(2) 0.8941(2) 0.44797(8) 0.0256(4) Uani 1 1 d . . . C18 C 1.8293(2) 0.7089(3) 0.38128(10) 0.0237(5) Uani 1 1 d . . . C19 C 1.8055(3) 0.7363(3) 0.32050(10) 0.0298(5) Uani 1 1 d . . . H19A H 1.8125 0.8433 0.3054 0.036 Uiso 1 1 calc R . . C20 C 1.7717(3) 0.6066(3) 0.28264(11) 0.0333(6) Uani 1 1 d . . . H20A H 1.7550 0.6253 0.2411 0.040 Uiso 1 1 calc R . . C21 C 1.7615(3) 0.4485(3) 0.30385(11) 0.0305(5) Uani 1 1 d . . . C22 C 1.7889(3) 0.4233(3) 0.36502(11) 0.0333(6) Uani 1 1 d . . . H22A H 1.7837 0.3161 0.3803 0.040 Uiso 1 1 calc R . . C23 C 1.8233(3) 0.5524(3) 0.40339(11) 0.0291(5) Uani 1 1 d . . . H23A H 1.8429 0.5340 0.4449 0.035 Uiso 1 1 calc R . . C24 C 1.7170(3) 0.3079(4) 0.26267(13) 0.0440(7) Uani 1 1 d . . . H24A H 1.7021 0.3467 0.2217 0.066 Uiso 1 1 calc R . . H24B H 1.6241 0.2602 0.2713 0.066 Uiso 1 1 calc R . . H24C H 1.7957 0.2251 0.2682 0.066 Uiso 1 1 calc R . . C25 C 2.1311(2) 0.7541(3) 0.47689(10) 0.0275(5) Uani 1 1 d . . . H25A H 2.1030 0.6520 0.4548 0.033 Uiso 1 1 calc R . . H25B H 2.1126 0.7409 0.5181 0.033 Uiso 1 1 calc R . . C26 C 2.2953(2) 0.7969(3) 0.47581(10) 0.0288(5) Uani 1 1 d . . . H26A H 2.3383 0.8392 0.5159 0.035 Uiso 1 1 calc R . . C27 C 2.2914(2) 0.9417(3) 0.43132(10) 0.0262(5) Uani 1 1 d . . . H27A H 2.3174 1.0429 0.4551 0.031 Uiso 1 1 calc R . . C28 C 2.1289(2) 0.9566(3) 0.40215(11) 0.0299(5) Uani 1 1 d . . . H28A H 2.1022 1.0715 0.3922 0.036 Uiso 1 1 calc R . . H28B H 2.1084 0.8899 0.3657 0.036 Uiso 1 1 calc R . . C29 C 2.3862(3) 0.6470(3) 0.46393(11) 0.0357(6) Uani 1 1 d . . . H29A H 2.4639 0.6056 0.4929 0.043 Uiso 1 1 calc R . . C30 C 2.3456(3) 0.5673(3) 0.40316(12) 0.0402(6) Uani 1 1 d . . . H30A H 2.2878 0.4704 0.3977 0.048 Uiso 1 1 calc R . . C31 C 2.4026(3) 0.6512(3) 0.35172(11) 0.0325(5) Uani 1 1 d . . . H31A H 2.5139 0.6546 0.3603 0.039 Uiso 1 1 calc R . . C32 C 2.3992(3) 0.9292(3) 0.38678(10) 0.0276(5) Uani 1 1 d . . . H32A H 2.4984 0.8929 0.4082 0.033 Uiso 1 1 calc R . . C33 C 2.4188(3) 1.0897(4) 0.35695(13) 0.0415(6) Uani 1 1 d . . . H33A H 2.4885 1.0759 0.3289 0.062 Uiso 1 1 calc R . . H33B H 2.4584 1.1708 0.3869 0.062 Uiso 1 1 calc R . . H33C H 2.3223 1.1268 0.3357 0.062 Uiso 1 1 calc R . . C34 C 2.3553(3) 0.5591(4) 0.29448(13) 0.0464(7) Uani 1 1 d . . . H34A H 2.3922 0.6160 0.2621 0.070 Uiso 1 1 calc R . . H34B H 2.2463 0.5532 0.2860 0.070 Uiso 1 1 calc R . . H34C H 2.3967 0.4486 0.2983 0.070 Uiso 1 1 calc R . . S1 S 0.87238(6) 0.65618(7) 0.09037(2) 0.02488(13) Uani 1 1 d . . . O1 O 0.75343(17) 0.7043(2) 0.04496(7) 0.0323(4) Uani 1 1 d . . . O2 O 0.85509(19) 0.5197(2) 0.12788(8) 0.0349(4) Uani 1 1 d . . . O3 O 1.43927(17) 0.6680(2) 0.14303(7) 0.0303(4) Uani 1 1 d . . . N1 N 1.0136(2) 0.6158(2) 0.05776(8) 0.0263(4) Uani 1 1 d . . . C1 C 0.9230(2) 0.8275(3) 0.13573(10) 0.0232(5) Uani 1 1 d . . . C2 C 1.0156(3) 0.8088(3) 0.19039(10) 0.0275(5) Uani 1 1 d . . . H2A H 1.0418 0.7031 0.2056 0.033 Uiso 1 1 calc R . . C3 C 1.0682(3) 0.9453(3) 0.22177(10) 0.0308(5) Uani 1 1 d . . . H3A H 1.1332 0.9327 0.2584 0.037 Uiso 1 1 calc R . . C4 C 1.0290(3) 1.1011(3) 0.20136(11) 0.0312(5) Uani 1 1 d . . . C5 C 0.9310(3) 1.1174(3) 0.14795(11) 0.0291(5) Uani 1 1 d . . . H5A H 0.8999 1.2228 0.1338 0.035 Uiso 1 1 calc R . . C6 C 0.8792(2) 0.9810(3) 0.11553(10) 0.0253(5) Uani 1 1 d . . . H6A H 0.8131 0.9932 0.0792 0.030 Uiso 1 1 calc R . . C7 C 1.0905(3) 1.2509(4) 0.23485(13) 0.0469(7) Uani 1 1 d . . . H7A H 1.1568 1.2181 0.2710 0.070 Uiso 1 1 calc R . . H7B H 1.0082 1.3160 0.2453 0.070 Uiso 1 1 calc R . . H7C H 1.1464 1.3159 0.2100 0.070 Uiso 1 1 calc R . . C8 C 1.1491(2) 0.5435(3) 0.09265(10) 0.0260(5) Uani 1 1 d . . . H8A H 1.1378 0.4244 0.0973 0.031 Uiso 1 1 calc R . . H8B H 1.1722 0.5943 0.1323 0.031 Uiso 1 1 calc R . . C9 C 1.2698(2) 0.5820(3) 0.05541(10) 0.0259(5) Uani 1 1 d . . . H9A H 1.2614 0.4997 0.0228 0.031 Uiso 1 1 calc R . . C10 C 1.2226(3) 0.7477(3) 0.02731(10) 0.0277(5) Uani 1 1 d . . . H10A H 1.2630 0.7589 -0.0106 0.033 Uiso 1 1 calc R . . C11 C 1.0532(3) 0.7318(3) 0.01335(10) 0.0294(5) Uani 1 1 d . . . H11A H 1.0049 0.8388 0.0168 0.035 Uiso 1 1 calc R . . H11B H 1.0218 0.6894 -0.0272 0.035 Uiso 1 1 calc R . . C12 C 1.2689(3) 0.8965(3) 0.06636(11) 0.0307(5) Uani 1 1 d . . . H12A H 1.2254 0.8870 0.1031 0.037 Uiso 1 1 calc R . . H12B H 1.2271 0.9958 0.0453 0.037 Uiso 1 1 calc R . . C13 C 1.4385(3) 0.9167(3) 0.08293(12) 0.0364(6) Uani 1 1 d . . . H13A H 1.4860 0.8778 0.0496 0.044 Uiso 1 1 calc R . . H13B H 1.4617 1.0341 0.0886 0.044 Uiso 1 1 calc R . . C14 C 1.5058(3) 0.8255(3) 0.13847(12) 0.0342(6) Uani 1 1 d . . . H14A H 1.6147 0.8106 0.1381 0.041 Uiso 1 1 calc R . . C15 C 1.4271(2) 0.5691(3) 0.09101(11) 0.0286(5) Uani 1 1 d . . . H15A H 1.5006 0.6078 0.0660 0.034 Uiso 1 1 calc R . . C16 C 1.4647(3) 0.3947(3) 0.11062(13) 0.0416(6) Uani 1 1 d . . . H16A H 1.5658 0.3909 0.1332 0.062 Uiso 1 1 calc R . . H16B H 1.4589 0.3244 0.0757 0.062 Uiso 1 1 calc R . . H16C H 1.3937 0.3566 0.1355 0.062 Uiso 1 1 calc R . . C17 C 1.4863(3) 0.9169(4) 0.19425(13) 0.0454(7) Uani 1 1 d . . . H17A H 1.5308 0.8538 0.2290 0.068 Uiso 1 1 calc R . . H17B H 1.3799 0.9328 0.1951 0.068 Uiso 1 1 calc R . . H17C H 1.5356 1.0233 0.1947 0.068 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 S2 0.0244(3) 0.0209(3) 0.0317(3) -0.0042(2) 0.0038(2) 0.0008(2) O4 0.0338(9) 0.0389(11) 0.0377(10) -0.0102(8) 0.0115(7) -0.0015(8) O5 0.0312(8) 0.0213(9) 0.0501(11) -0.0043(8) -0.0013(8) 0.0039(7) O6 0.0330(8) 0.0271(9) 0.0310(9) -0.0038(7) -0.0001(7) -0.0022(7) N2 0.0273(9) 0.0237(11) 0.0254(9) 0.0004(8) 0.0029(7) -0.0003(8) C18 0.0219(10) 0.0216(12) 0.0263(12) -0.0012(9) 0.0003(9) -0.0018(8) C19 0.0306(11) 0.0295(13) 0.0285(12) 0.0056(10) 0.0022(9) -0.0036(10) C20 0.0384(12) 0.0384(16) 0.0227(12) 0.0015(11) 0.0037(10) -0.0045(11) C21 0.0276(11) 0.0334(14) 0.0298(13) -0.0072(11) 0.0027(10) -0.0011(10) C22 0.0417(13) 0.0232(13) 0.0338(13) 0.0035(10) 0.0022(11) -0.0014(10) C23 0.0347(12) 0.0266(14) 0.0250(12) 0.0019(10) 0.0013(9) -0.0016(10) C24 0.0513(16) 0.0405(17) 0.0399(15) -0.0129(13) 0.0064(12) -0.0060(13) C25 0.0288(11) 0.0251(13) 0.0269(12) 0.0042(10) -0.0002(9) 0.0008(9) C26 0.0277(11) 0.0339(14) 0.0226(11) 0.0001(10) -0.0021(9) -0.0022(10) C27 0.0279(11) 0.0229(12) 0.0263(12) -0.0027(10) -0.0005(9) -0.0019(9) C28 0.0285(12) 0.0269(13) 0.0337(13) 0.0062(10) 0.0031(10) -0.0001(9) C29 0.0331(12) 0.0330(14) 0.0385(14) 0.0106(12) -0.0017(10) 0.0093(11) C30 0.0491(15) 0.0255(15) 0.0484(16) 0.0004(12) 0.0156(12) -0.0010(12) C31 0.0292(11) 0.0256(13) 0.0432(14) -0.0048(12) 0.0078(10) -0.0024(10) C32 0.0272(11) 0.0252(13) 0.0292(12) -0.0033(10) 0.0006(9) -0.0054(9) C33 0.0418(14) 0.0319(15) 0.0516(17) 0.0037(13) 0.0098(12) -0.0051(11) C34 0.0503(16) 0.0392(17) 0.0514(17) -0.0169(14) 0.0134(13) -0.0058(13) S1 0.0238(3) 0.0210(3) 0.0297(3) -0.0044(2) 0.0038(2) -0.0021(2) O1 0.0261(8) 0.0330(10) 0.0360(9) -0.0097(7) 0.0000(7) 0.0006(7) O2 0.0347(9) 0.0271(10) 0.0448(10) 0.0001(8) 0.0125(8) -0.0054(7) O3 0.0302(8) 0.0279(9) 0.0316(9) -0.0029(8) 0.0012(6) -0.0037(7) N1 0.0270(9) 0.0254(11) 0.0261(10) -0.0041(8) 0.0033(7) 0.0019(8) C1 0.0227(10) 0.0249(13) 0.0231(11) -0.0021(9) 0.0070(9) -0.0007(9) C2 0.0326(11) 0.0254(12) 0.0250(12) 0.0030(9) 0.0058(9) 0.0019(9) C3 0.0318(12) 0.0376(15) 0.0223(12) -0.0022(10) 0.0021(9) 0.0018(10) C4 0.0344(12) 0.0321(14) 0.0275(12) -0.0044(10) 0.0060(10) -0.0029(10) C5 0.0351(12) 0.0225(13) 0.0295(12) -0.0002(10) 0.0050(10) 0.0013(9) C6 0.0254(11) 0.0262(13) 0.0235(12) -0.0007(10) 0.0021(9) -0.0001(9) C7 0.0539(17) 0.0397(17) 0.0435(16) -0.0140(14) -0.0030(13) -0.0077(14) C8 0.0254(11) 0.0237(12) 0.0280(12) 0.0011(10) 0.0018(9) -0.0004(9) C9 0.0286(11) 0.0234(12) 0.0255(12) -0.0033(9) 0.0041(9) 0.0016(9) C10 0.0293(11) 0.0314(14) 0.0242(11) 0.0028(10) 0.0097(9) 0.0035(10) C11 0.0328(12) 0.0302(14) 0.0247(12) 0.0009(10) 0.0029(9) 0.0044(10) C12 0.0358(12) 0.0237(13) 0.0336(12) 0.0041(10) 0.0081(10) 0.0042(10) C13 0.0372(13) 0.0261(14) 0.0490(16) 0.0007(12) 0.0163(12) -0.0051(10) C14 0.0286(11) 0.0284(14) 0.0457(16) -0.0070(11) 0.0066(11) -0.0048(10) C15 0.0270(11) 0.0251(13) 0.0340(13) -0.0017(10) 0.0055(9) 0.0020(9) C16 0.0346(13) 0.0293(15) 0.0576(17) -0.0003(13) -0.0027(12) 0.0061(11) C17 0.0442(15) 0.0385(17) 0.0518(17) -0.0144(14) 0.0026(12) -0.0033(12) _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 S2 O4 1.4301(18) . ? S2 O5 1.4319(19) . ? S2 N2 1.6337(18) . ? S2 C18 1.769(2) . ? O6 C31 1.422(3) . ? O6 C32 1.434(3) . ? N2 C28 1.474(3) . ? N2 C25 1.476(3) . ? C18 C23 1.384(3) . ? C18 C19 1.392(3) . ? C19 C20 1.375(4) . ? C19 H19A 0.9500 . ? C20 C21 1.393(4) . ? C20 H20A 0.9500 . ? C21 C22 1.398(4) . ? C21 C24 1.503(4) . ? C22 C23 1.380(4) . ? C22 H22A 0.9500 . ? C23 H23A 0.9500 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C26 1.538(3) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C29 1.531(4) . ? C26 C27 1.561(3) . ? C26 H26A 1.0000 . ? C27 C28 1.526(3) . ? C27 C32 1.529(3) . ? C27 H27A 1.0000 . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.527(4) . ? C29 H29A 0.9500 . ? C30 C31 1.526(4) . ? C30 H30A 0.9500 . ? C31 C34 1.513(4) . ? C31 H31A 1.0000 . ? C32 C33 1.507(4) . ? C32 H32A 1.0000 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? S1 O1 1.4289(17) . ? S1 O2 1.4348(19) . ? S1 N1 1.6214(19) . ? S1 C1 1.764(2) . ? O3 C15 1.431(3) . ? O3 C14 1.438(3) . ? N1 C11 1.480(3) . ? N1 C8 1.480(3) . ? C1 C6 1.377(3) . ? C1 C2 1.399(3) . ? C2 C3 1.374(4) . ? C2 H2A 0.9500 . ? C3 C4 1.387(4) . ? C3 H3A 0.9500 . ? C4 C5 1.398(3) . ? C4 C7 1.506(4) . ? C5 C6 1.382(3) . ? C5 H5A 0.9500 . ? C6 H6A 0.9500 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 C9 1.529(3) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C15 1.531(3) . ? C9 C10 1.535(3) . ? C9 H9A 1.0000 . ? C10 C11 1.527(3) . ? C10 C12 1.531(3) . ? C10 H10A 1.0000 . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.536(3) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.516(4) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C17 1.516(4) . ? C14 H14A 1.0000 . ? C15 C16 1.521(4) . ? C15 H15A 1.0000 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 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 O4 S2 O5 120.13(11) . . ? O4 S2 N2 106.69(10) . . ? O5 S2 N2 106.83(10) . . ? O4 S2 C18 107.36(11) . . ? O5 S2 C18 107.40(11) . . ? N2 S2 C18 107.92(10) . . ? C31 O6 C32 115.72(18) . . ? C28 N2 C25 107.68(17) . . ? C28 N2 S2 118.44(15) . . ? C25 N2 S2 116.95(15) . . ? C23 C18 C19 120.4(2) . . ? C23 C18 S2 119.04(18) . . ? C19 C18 S2 120.51(18) . . ? C20 C19 C18 119.2(2) . . ? C20 C19 H19A 120.4 . . ? C18 C19 H19A 120.4 . . ? C19 C20 C21 121.4(2) . . ? C19 C20 H20A 119.3 . . ? C21 C20 H20A 119.3 . . ? C20 C21 C22 118.4(2) . . ? C20 C21 C24 121.5(2) . . ? C22 C21 C24 120.1(2) . . ? C23 C22 C21 120.6(2) . . ? C23 C22 H22A 119.7 . . ? C21 C22 H22A 119.7 . . ? C22 C23 C18 119.8(2) . . ? C22 C23 H23A 120.1 . . ? C18 C23 H23A 120.1 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? N2 C25 C26 104.47(18) . . ? N2 C25 H25A 110.9 . . ? C26 C25 H25A 110.9 . . ? N2 C25 H25B 110.9 . . ? C26 C25 H25B 110.9 . . ? H25A C25 H25B 108.9 . . ? C29 C26 C25 111.9(2) . . ? C29 C26 C27 116.76(19) . . ? C25 C26 C27 105.38(18) . . ? C29 C26 H26A 107.5 . . ? C25 C26 H26A 107.5 . . ? C27 C26 H26A 107.5 . . ? C28 C27 C32 113.22(19) . . ? C28 C27 C26 105.32(18) . . ? C32 C27 C26 115.84(19) . . ? C28 C27 H27A 107.4 . . ? C32 C27 H27A 107.4 . . ? C26 C27 H27A 107.4 . . ? N2 C28 C27 103.12(18) . . ? N2 C28 H28A 111.1 . . ? C27 C28 H28A 111.1 . . ? N2 C28 H28B 111.1 . . ? C27 C28 H28B 111.1 . . ? H28A C28 H28B 109.1 . . ? C30 C29 C26 116.6(2) . . ? C30 C29 H29A 121.7 . . ? C26 C29 H29A 121.7 . . ? C31 C30 C29 116.6(2) . . ? C31 C30 H30A 121.7 . . ? C29 C30 H30A 121.7 . . ? O6 C31 C34 106.0(2) . . ? O6 C31 C30 113.5(2) . . ? C34 C31 C30 111.1(2) . . ? O6 C31 H31A 108.7 . . ? C34 C31 H31A 108.7 . . ? C30 C31 H31A 108.7 . . ? O6 C32 C33 107.4(2) . . ? O6 C32 C27 111.37(18) . . ? C33 C32 C27 112.3(2) . . ? O6 C32 H32A 108.6 . . ? C33 C32 H32A 108.6 . . ? C27 C32 H32A 108.6 . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C31 C34 H34A 109.5 . . ? C31 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C31 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? O1 S1 O2 120.47(11) . . ? O1 S1 N1 106.51(10) . . ? O2 S1 N1 106.78(10) . . ? O1 S1 C1 107.65(10) . . ? O2 S1 C1 108.19(11) . . ? N1 S1 C1 106.46(10) . . ? C15 O3 C14 115.20(18) . . ? C11 N1 C8 110.73(17) . . ? C11 N1 S1 119.02(16) . . ? C8 N1 S1 119.10(15) . . ? C6 C1 C2 120.0(2) . . ? C6 C1 S1 119.78(17) . . ? C2 C1 S1 120.08(18) . . ? C3 C2 C1 119.1(2) . . ? C3 C2 H2A 120.5 . . ? C1 C2 H2A 120.5 . . ? C2 C3 C4 121.7(2) . . ? C2 C3 H3A 119.1 . . ? C4 C3 H3A 119.1 . . ? C3 C4 C5 118.4(2) . . ? C3 C4 C7 121.7(2) . . ? C5 C4 C7 119.9(2) . . ? C6 C5 C4 120.4(2) . . ? C6 C5 H5A 119.8 . . ? C4 C5 H5A 119.8 . . ? C1 C6 C5 120.3(2) . . ? C1 C6 H6A 119.9 . . ? C5 C6 H6A 119.9 . . ? C4 C7 H7A 109.5 . . ? C4 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C4 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? N1 C8 C9 103.12(17) . . ? N1 C8 H8A 111.1 . . ? C9 C8 H8A 111.1 . . ? N1 C8 H8B 111.1 . . ? C9 C8 H8B 111.1 . . ? H8A C8 H8B 109.1 . . ? C8 C9 C15 112.48(19) . . ? C8 C9 C10 103.84(18) . . ? C15 C9 C10 117.28(19) . . ? C8 C9 H9A 107.6 . . ? C15 C9 H9A 107.6 . . ? C10 C9 H9A 107.6 . . ? C11 C10 C12 111.28(19) . . ? C11 C10 C9 102.51(19) . . ? C12 C10 C9 115.41(18) . . ? C11 C10 H10A 109.1 . . ? C12 C10 H10A 109.1 . . ? C9 C10 H10A 109.1 . . ? N1 C11 C10 105.14(18) . . ? N1 C11 H11A 110.7 . . ? C10 C11 H11A 110.7 . . ? N1 C11 H11B 110.7 . . ? C10 C11 H11B 110.7 . . ? H11A C11 H11B 108.8 . . ? C10 C12 C13 113.6(2) . . ? C10 C12 H12A 108.8 . . ? C13 C12 H12A 108.8 . . ? C10 C12 H12B 108.8 . . ? C13 C12 H12B 108.8 . . ? H12A C12 H12B 107.7 . . ? C14 C13 C12 114.0(2) . . ? C14 C13 H13A 108.8 . . ? C12 C13 H13A 108.8 . . ? C14 C13 H13B 108.8 . . ? C12 C13 H13B 108.8 . . ? H13A C13 H13B 107.6 . . ? O3 C14 C13 112.7(2) . . ? O3 C14 C17 106.0(2) . . ? C13 C14 C17 112.1(2) . . ? O3 C14 H14A 108.6 . . ? C13 C14 H14A 108.6 . . ? C17 C14 H14A 108.6 . . ? O3 C15 C16 107.7(2) . . ? O3 C15 C9 110.10(18) . . ? C16 C15 C9 111.6(2) . . ? O3 C15 H15A 109.1 . . ? C16 C15 H15A 109.1 . . ? C9 C15 H15A 109.1 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? 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 O4 S2 N2 C28 -174.29(18) . . . . ? O5 S2 N2 C28 -44.6(2) . . . . ? C18 S2 N2 C28 70.6(2) . . . . ? O4 S2 N2 C25 54.20(18) . . . . ? O5 S2 N2 C25 -176.14(16) . . . . ? C18 S2 N2 C25 -60.91(18) . . . . ? O4 S2 C18 C23 -27.5(2) . . . . ? O5 S2 C18 C23 -157.97(18) . . . . ? N2 S2 C18 C23 87.2(2) . . . . ? O4 S2 C18 C19 152.04(18) . . . . ? O5 S2 C18 C19 21.6(2) . . . . ? N2 S2 C18 C19 -93.3(2) . . . . ? C23 C18 C19 C20 1.8(3) . . . . ? S2 C18 C19 C20 -177.69(17) . . . . ? C18 C19 C20 C21 -0.3(4) . . . . ? C19 C20 C21 C22 -1.1(4) . . . . ? C19 C20 C21 C24 176.8(2) . . . . ? C20 C21 C22 C23 0.8(4) . . . . ? C24 C21 C22 C23 -177.1(2) . . . . ? C21 C22 C23 C18 0.7(4) . . . . ? C19 C18 C23 C22 -2.1(4) . . . . ? S2 C18 C23 C22 177.47(18) . . . . ? C28 N2 C25 C26 33.3(2) . . . . ? S2 N2 C25 C26 169.55(15) . . . . ? N2 C25 C26 C29 -142.0(2) . . . . ? N2 C25 C26 C27 -14.1(2) . . . . ? C29 C26 C27 C28 116.3(2) . . . . ? C25 C26 C27 C28 -8.7(2) . . . . ? C29 C26 C27 C32 -9.7(3) . . . . ? C25 C26 C27 C32 -134.6(2) . . . . ? C25 N2 C28 C27 -38.8(2) . . . . ? S2 N2 C28 C27 -174.29(16) . . . . ? C32 C27 C28 N2 155.7(2) . . . . ? C26 C27 C28 N2 28.1(2) . . . . ? C25 C26 C29 C30 65.7(3) . . . . ? C27 C26 C29 C30 -55.9(3) . . . . ? C26 C29 C30 C31 78.1(3) . . . . ? C32 O6 C31 C34 -171.03(19) . . . . ? C32 O6 C31 C30 66.8(3) . . . . ? C29 C30 C31 O6 -61.0(3) . . . . ? C29 C30 C31 C34 179.7(2) . . . . ? C31 O6 C32 C33 144.3(2) . . . . ? C31 O6 C32 C27 -92.3(2) . . . . ? C28 C27 C32 O6 -46.9(3) . . . . ? C26 C27 C32 O6 74.9(2) . . . . ? C28 C27 C32 C33 73.6(3) . . . . ? C26 C27 C32 C33 -164.6(2) . . . . ? O1 S1 N1 C11 46.69(19) . . . . ? O2 S1 N1 C11 176.61(16) . . . . ? C1 S1 N1 C11 -67.98(18) . . . . ? O1 S1 N1 C8 -172.80(17) . . . . ? O2 S1 N1 C8 -42.87(19) . . . . ? C1 S1 N1 C8 72.54(19) . . . . ? O1 S1 C1 C6 -17.1(2) . . . . ? O2 S1 C1 C6 -148.73(17) . . . . ? N1 S1 C1 C6 96.82(19) . . . . ? O1 S1 C1 C2 167.18(17) . . . . ? O2 S1 C1 C2 35.5(2) . . . . ? N1 S1 C1 C2 -78.9(2) . . . . ? C6 C1 C2 C3 -3.5(3) . . . . ? S1 C1 C2 C3 172.24(17) . . . . ? C1 C2 C3 C4 1.6(3) . . . . ? C2 C3 C4 C5 1.2(4) . . . . ? C2 C3 C4 C7 -178.1(2) . . . . ? C3 C4 C5 C6 -2.2(3) . . . . ? C7 C4 C5 C6 177.1(2) . . . . ? C2 C1 C6 C5 2.5(3) . . . . ? S1 C1 C6 C5 -173.21(17) . . . . ? C4 C5 C6 C1 0.3(3) . . . . ? C11 N1 C8 C9 -16.3(2) . . . . ? S1 N1 C8 C9 -159.86(15) . . . . ? N1 C8 C9 C15 161.41(19) . . . . ? N1 C8 C9 C10 33.6(2) . . . . ? C8 C9 C10 C11 -38.3(2) . . . . ? C15 C9 C10 C11 -163.0(2) . . . . ? C8 C9 C10 C12 82.8(2) . . . . ? C15 C9 C10 C12 -41.9(3) . . . . ? C8 N1 C11 C10 -7.5(2) . . . . ? S1 N1 C11 C10 136.01(17) . . . . ? C12 C10 C11 N1 -95.8(2) . . . . ? C9 C10 C11 N1 28.1(2) . . . . ? C11 C10 C12 C13 178.8(2) . . . . ? C9 C10 C12 C13 62.5(3) . . . . ? C10 C12 C13 C14 -87.9(3) . . . . ? C15 O3 C14 C13 48.8(3) . . . . ? C15 O3 C14 C17 171.8(2) . . . . ? C12 C13 C14 O3 39.1(3) . . . . ? C12 C13 C14 C17 -80.3(3) . . . . ? C14 O3 C15 C16 139.9(2) . . . . ? C14 O3 C15 C9 -98.2(2) . . . . ? C8 C9 C15 O3 -53.7(3) . . . . ? C10 C9 C15 O3 66.6(3) . . . . ? C8 C9 C15 C16 65.8(3) . . . . ? C10 C9 C15 C16 -173.9(2) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.394 _refine_diff_density_min -0.341 _refine_diff_density_rms 0.046