data_chan121r _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_absolute_configuration ad _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C22 H27 N O3 S' _chemical_formula_sum 'C22 H27 N O3 S' _chemical_formula_weight 385.51 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 9.5737(3) _cell_length_b 12.7735(4) _cell_length_c 16.7885(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.1340(10) _cell_angle_gamma 90.00 _cell_volume 2053.05(11) _cell_formula_units_Z 4 _cell_measurement_temperature 103(2) _cell_measurement_reflns_used 7501 _cell_measurement_theta_min 2.43 _cell_measurement_theta_max 27.55 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.247 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 824 _exptl_absorpt_coefficient_mu 0.179 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9318 _exptl_absorpt_correction_T_max 0.9685 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 103(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 22698 _diffrn_reflns_av_R_equivalents 0.0372 _diffrn_reflns_av_sigmaI/netI 0.0517 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.00 _diffrn_reflns_theta_max 27.80 _reflns_number_total 9624 _reflns_number_gt 8751 _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^)+(0.0648P)^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 mixed _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 -0.01(5) _refine_ls_number_reflns 9624 _refine_ls_number_parameters 503 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0482 _refine_ls_R_factor_gt 0.0409 _refine_ls_wR_factor_ref 0.1142 _refine_ls_wR_factor_gt 0.1012 _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_restrained_S_all 1.094 _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 C1 C -0.2332(3) 0.7464(2) 1.08299(12) 0.0276(5) Uani 1 1 d . . . H1A H -0.3238 0.7762 1.0979 0.041 Uiso 1 1 calc R . . H1B H -0.1587 0.7959 1.0967 0.041 Uiso 1 1 calc R . . H1C H -0.2185 0.6806 1.1118 0.041 Uiso 1 1 calc R . . C2 C -0.2310(2) 0.72545(19) 0.99346(12) 0.0213(5) Uani 1 1 d . . . H2 H -0.2664 0.7913 0.9683 0.026 Uiso 1 1 calc R . . C3 C -0.3371(2) 0.6415(2) 0.97105(14) 0.0281(5) Uani 1 1 d . . . H3A H -0.3146 0.5764 0.9991 0.042 Uiso 1 1 calc R . . H3B H -0.3341 0.6294 0.9134 0.042 Uiso 1 1 calc R . . H3C H -0.4309 0.6648 0.9862 0.042 Uiso 1 1 calc R . . C4 C -0.0822(2) 0.70880(17) 0.95815(11) 0.0162(4) Uani 1 1 d . . . H4 H -0.0244 0.7695 0.9765 0.019 Uiso 1 1 calc R . . C5 C 0.0017(2) 0.60851(17) 0.97945(11) 0.0176(4) Uani 1 1 d . . . C6 C 0.1535(2) 0.62109(18) 0.95056(13) 0.0215(5) Uani 1 1 d . . . H6A H 0.1537 0.6244 0.8916 0.026 Uiso 1 1 calc R . . H6B H 0.1909 0.6883 0.9708 0.026 Uiso 1 1 calc R . . C7 C 0.2502(3) 0.5327(2) 0.97732(15) 0.0292(5) Uani 1 1 d . . . H7A H 0.2525 0.5299 1.0356 0.044 Uiso 1 1 calc R . . H7B H 0.3446 0.5455 0.9571 0.044 Uiso 1 1 calc R . . H7C H 0.2155 0.4659 0.9564 0.044 Uiso 1 1 calc R . . C8 C -0.0607(2) 0.51426(18) 0.94169(12) 0.0198(5) Uani 1 1 d . . . C9 C -0.1089(2) 0.44065(18) 0.90764(12) 0.0196(4) Uani 1 1 d . . . C10 C -0.1689(2) 0.35183(17) 0.86728(12) 0.0190(5) Uani 1 1 d . . . C11 C -0.1033(2) 0.30925(19) 0.79980(12) 0.0217(5) Uani 1 1 d . . . H11 H -0.0196 0.3398 0.7803 0.026 Uiso 1 1 calc R . . C12 C -0.1597(2) 0.22325(19) 0.76178(13) 0.0243(5) Uani 1 1 d . . . H12 H -0.1144 0.1948 0.7164 0.029 Uiso 1 1 calc R . . C13 C -0.2825(3) 0.1780(2) 0.78950(14) 0.0290(5) Uani 1 1 d . . . H13 H -0.3201 0.1180 0.7639 0.035 Uiso 1 1 calc R . . C14 C -0.3496(3) 0.2213(2) 0.85493(15) 0.0311(6) Uani 1 1 d . . . H14 H -0.4349 0.1918 0.8731 0.037 Uiso 1 1 calc R . . C15 C -0.2936(3) 0.3067(2) 0.89384(13) 0.0259(5) Uani 1 1 d . . . H15 H -0.3400 0.3351 0.9389 0.031 Uiso 1 1 calc R . . C16 C 0.1363(2) 0.82930(17) 0.81900(11) 0.0150(4) Uani 1 1 d . . . C17 C 0.2115(2) 0.89422(18) 0.86976(13) 0.0222(5) Uani 1 1 d . . . H17 H 0.1653 0.9337 0.9098 0.027 Uiso 1 1 calc R . . C18 C 0.3552(2) 0.9002(2) 0.86095(14) 0.0262(5) Uani 1 1 d . . . H18 H 0.4072 0.9446 0.8954 0.031 Uiso 1 1 calc R . . C19 C 0.4250(2) 0.84319(19) 0.80314(13) 0.0231(5) Uani 1 1 d . . . C20 C 0.5802(3) 0.8540(2) 0.79210(17) 0.0369(6) Uani 1 1 d . . . H20A H 0.6183 0.8997 0.8337 0.055 Uiso 1 1 calc R . . H20B H 0.5993 0.8844 0.7397 0.055 Uiso 1 1 calc R . . H20C H 0.6241 0.7848 0.7958 0.055 Uiso 1 1 calc R . . C21 C 0.3473(2) 0.77719(19) 0.75480(13) 0.0227(5) Uani 1 1 d . . . H21 H 0.3940 0.7362 0.7159 0.027 Uiso 1 1 calc R . . C22 C 0.2040(2) 0.76927(18) 0.76154(12) 0.0190(4) Uani 1 1 d . . . H22 H 0.1526 0.7238 0.7277 0.023 Uiso 1 1 calc R . . C23 C 0.6188(2) 0.7034(2) 0.55084(15) 0.0272(5) Uani 1 1 d . . . H23A H 0.6256 0.7010 0.6091 0.041 Uiso 1 1 calc R . . H23B H 0.6076 0.6322 0.5300 0.041 Uiso 1 1 calc R . . H23C H 0.5380 0.7459 0.5353 0.041 Uiso 1 1 calc R . . C24 C 0.7513(2) 0.75175(18) 0.51686(13) 0.0196(5) Uani 1 1 d . . . H24 H 0.7390 0.7546 0.4577 0.024 Uiso 1 1 calc R . . C25 C 0.7666(3) 0.86491(19) 0.54571(14) 0.0259(5) Uani 1 1 d . . . H25A H 0.6797 0.9032 0.5353 0.039 Uiso 1 1 calc R . . H25B H 0.8437 0.8987 0.5173 0.039 Uiso 1 1 calc R . . H25C H 0.7861 0.8653 0.6030 0.039 Uiso 1 1 calc R . . C26 C 0.8796(2) 0.68191(17) 0.53328(11) 0.0155(4) Uani 1 1 d . . . H26 H 0.8597 0.6127 0.5078 0.019 Uiso 1 1 calc R . . C27 C 1.0199(2) 0.72213(17) 0.49671(12) 0.0173(4) Uani 1 1 d . . . C28 C 1.1245(2) 0.63126(18) 0.49183(13) 0.0210(5) Uani 1 1 d . . . H28A H 1.1367 0.6011 0.5457 0.025 Uiso 1 1 calc R . . H28B H 1.0848 0.5760 0.4572 0.025 Uiso 1 1 calc R . . C29 C 1.2666(3) 0.6621(2) 0.45980(14) 0.0289(5) Uani 1 1 d . . . H29A H 1.2572 0.6849 0.4043 0.043 Uiso 1 1 calc R . . H29B H 1.3298 0.6019 0.4625 0.043 Uiso 1 1 calc R . . H29C H 1.3048 0.7196 0.4919 0.043 Uiso 1 1 calc R . . C30 C 1.0817(2) 0.80833(17) 0.54465(11) 0.0174(4) Uani 1 1 d . . . C31 C 1.1381(2) 0.87800(18) 0.57989(12) 0.0193(4) Uani 1 1 d . . . C32 C 1.2042(2) 0.96284(17) 0.62198(12) 0.0193(5) Uani 1 1 d . . . C33 C 1.3461(3) 0.9844(2) 0.61073(14) 0.0291(6) Uani 1 1 d . . . H33 H 1.3990 0.9439 0.5742 0.035 Uiso 1 1 calc R . . C34 C 1.4094(3) 1.0644(2) 0.65263(14) 0.0349(7) Uani 1 1 d . . . H34 H 1.5058 1.0785 0.6447 0.042 Uiso 1 1 calc R . . C35 C 1.3342(3) 1.1243(2) 0.70596(15) 0.0324(6) Uani 1 1 d . . . H35 H 1.3786 1.1790 0.7349 0.039 Uiso 1 1 calc R . . C36 C 1.1936(3) 1.1037(2) 0.71687(15) 0.0317(6) Uani 1 1 d . . . H36 H 1.1409 1.1451 0.7530 0.038 Uiso 1 1 calc R . . C37 C 1.1292(2) 1.02347(18) 0.67569(13) 0.0228(5) Uani 1 1 d . . . H37 H 1.0329 1.0096 0.6841 0.027 Uiso 1 1 calc R . . C38 C 0.7250(2) 0.50855(17) 0.67662(12) 0.0159(4) Uani 1 1 d . . . C39 C 0.6497(2) 0.5501(2) 0.74061(12) 0.0214(4) Uani 1 1 d . . . H39 H 0.6929 0.5977 0.7765 0.026 Uiso 1 1 calc R . . C40 C 0.5123(3) 0.5213(2) 0.75089(14) 0.0271(5) Uani 1 1 d . . . H40 H 0.4616 0.5496 0.7945 0.033 Uiso 1 1 calc R . . C41 C 0.4456(2) 0.45234(19) 0.69978(15) 0.0259(5) Uani 1 1 d . . . C42 C 0.2940(3) 0.4240(2) 0.71060(19) 0.0400(7) Uani 1 1 d . . . H42A H 0.2817 0.3893 0.7622 0.060 Uiso 1 1 calc R . . H42B H 0.2648 0.3765 0.6678 0.060 Uiso 1 1 calc R . . H42C H 0.2370 0.4877 0.7089 0.060 Uiso 1 1 calc R . . C43 C 0.5233(3) 0.4098(2) 0.63736(15) 0.0282(5) Uani 1 1 d . . . H43 H 0.4805 0.3609 0.6023 0.034 Uiso 1 1 calc R . . C44 C 0.6618(2) 0.43741(18) 0.62548(13) 0.0228(5) Uani 1 1 d . . . H44 H 0.7130 0.4079 0.5826 0.027 Uiso 1 1 calc R . . N1 N -0.09179(19) 0.71726(15) 0.87066(10) 0.0156(4) Uani 1 1 d D . . H1N H -0.086(3) 0.6653(18) 0.8417(13) 0.020(6) Uiso 1 1 d D . . N2 N 0.90135(19) 0.66143(14) 0.61860(10) 0.0148(4) Uani 1 1 d D . . H2N H 0.900(3) 0.709(2) 0.6514(14) 0.035(8) Uiso 1 1 d D . . O1 O -0.09926(15) 0.81454(12) 0.74493(8) 0.0166(3) Uani 1 1 d . . . O2 O -0.09311(16) 0.90944(12) 0.87347(8) 0.0181(3) Uani 1 1 d . . . O3 O -0.00415(17) 0.60311(13) 1.06424(8) 0.0229(3) Uani 1 1 d . . . H3 H 0.0404 0.5504 1.0801 0.034 Uiso 1 1 calc R . . O4 O 0.96099(15) 0.56471(12) 0.73850(8) 0.0183(3) Uani 1 1 d . . . O5 O 0.96025(16) 0.47388(12) 0.60764(9) 0.0193(3) Uani 1 1 d . . . O6 O 0.99274(17) 0.75586(12) 0.41671(8) 0.0220(3) Uani 1 1 d . . . H6 H 0.9359 0.8059 0.4173 0.033 Uiso 1 1 calc R . . S1 S -0.04667(5) 0.82339(4) 0.82504(3) 0.01376(11) Uani 1 1 d . . . S2 S 0.89895(5) 0.54871(4) 0.66128(3) 0.01454(11) 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 0.0269(13) 0.0384(15) 0.0176(10) -0.0028(10) 0.0036(9) 0.0003(11) C2 0.0199(12) 0.0290(12) 0.0151(10) -0.0002(9) 0.0033(8) -0.0016(10) C3 0.0210(12) 0.0351(14) 0.0281(12) -0.0034(11) 0.0044(10) -0.0039(11) C4 0.0175(11) 0.0184(10) 0.0128(9) 0.0001(8) -0.0002(8) -0.0029(8) C5 0.0207(11) 0.0180(11) 0.0143(10) 0.0018(8) 0.0001(8) -0.0031(9) C6 0.0222(12) 0.0195(11) 0.0229(11) 0.0045(9) -0.0002(9) -0.0008(9) C7 0.0226(13) 0.0278(13) 0.0371(13) 0.0079(11) 0.0013(10) 0.0036(10) C8 0.0241(12) 0.0204(11) 0.0150(10) 0.0034(8) 0.0028(8) -0.0015(9) C9 0.0238(12) 0.0182(11) 0.0169(10) 0.0038(8) 0.0007(8) -0.0011(9) C10 0.0238(12) 0.0165(11) 0.0167(10) 0.0016(8) -0.0045(8) 0.0002(8) C11 0.0225(12) 0.0214(12) 0.0212(10) 0.0035(9) -0.0006(9) 0.0002(9) C12 0.0275(13) 0.0256(12) 0.0199(10) -0.0014(9) -0.0029(9) 0.0016(10) C13 0.0344(14) 0.0279(13) 0.0246(12) -0.0031(10) -0.0065(10) -0.0056(11) C14 0.0254(13) 0.0371(15) 0.0308(13) 0.0003(11) 0.0034(10) -0.0110(11) C15 0.0265(12) 0.0293(13) 0.0218(11) -0.0018(10) 0.0027(9) -0.0025(10) C16 0.0127(9) 0.0175(10) 0.0146(9) 0.0040(8) 0.0013(7) -0.0017(9) C17 0.0195(12) 0.0237(12) 0.0233(11) -0.0044(9) 0.0008(9) -0.0015(9) C18 0.0171(12) 0.0286(13) 0.0329(13) -0.0040(10) -0.0047(10) -0.0046(10) C19 0.0152(11) 0.0266(13) 0.0274(11) 0.0049(9) 0.0021(9) 0.0010(9) C20 0.0166(12) 0.0435(17) 0.0504(16) -0.0011(13) 0.0029(11) -0.0021(11) C21 0.0196(12) 0.0261(12) 0.0224(11) 0.0018(9) 0.0048(9) 0.0032(9) C22 0.0190(11) 0.0205(11) 0.0176(10) 0.0001(9) 0.0000(8) 0.0002(9) C23 0.0192(12) 0.0257(13) 0.0368(13) 0.0044(10) -0.0057(10) 0.0028(10) C24 0.0218(12) 0.0188(11) 0.0181(10) 0.0029(8) -0.0021(8) 0.0012(9) C25 0.0242(13) 0.0216(12) 0.0318(12) -0.0002(10) -0.0027(10) 0.0023(10) C26 0.0187(11) 0.0164(10) 0.0114(9) -0.0004(7) -0.0013(8) -0.0024(8) C27 0.0227(11) 0.0169(10) 0.0123(9) -0.0008(8) -0.0003(8) -0.0012(9) C28 0.0222(12) 0.0180(11) 0.0228(11) 0.0010(9) 0.0037(9) -0.0009(9) C29 0.0229(13) 0.0290(13) 0.0348(13) 0.0022(11) 0.0084(10) 0.0000(11) C30 0.0209(11) 0.0173(11) 0.0141(9) 0.0036(8) 0.0002(8) -0.0009(9) C31 0.0205(11) 0.0203(11) 0.0170(10) 0.0029(9) 0.0010(8) -0.0013(9) C32 0.0270(12) 0.0171(10) 0.0137(9) 0.0033(8) -0.0039(8) -0.0030(9) C33 0.0271(14) 0.0406(15) 0.0196(11) -0.0032(10) 0.0041(9) -0.0108(11) C34 0.0304(14) 0.0474(18) 0.0269(12) 0.0038(12) -0.0018(10) -0.0208(13) C35 0.0447(16) 0.0247(13) 0.0277(12) 0.0008(10) -0.0138(11) -0.0128(12) C36 0.0403(16) 0.0275(13) 0.0273(12) -0.0063(10) -0.0107(11) 0.0047(11) C37 0.0225(12) 0.0239(12) 0.0219(10) 0.0013(9) -0.0050(9) 0.0010(9) C38 0.0160(11) 0.0167(10) 0.0151(9) 0.0027(8) 0.0005(8) -0.0006(8) C39 0.0219(11) 0.0240(11) 0.0184(10) -0.0049(9) 0.0001(8) -0.0009(10) C40 0.0226(13) 0.0299(13) 0.0288(12) 0.0010(10) 0.0049(9) 0.0014(10) C41 0.0201(12) 0.0225(12) 0.0352(13) 0.0087(10) 0.0002(10) -0.0019(9) C42 0.0221(14) 0.0384(16) 0.0594(18) 0.0013(14) 0.0026(12) -0.0055(12) C43 0.0256(13) 0.0250(12) 0.0341(13) -0.0037(10) -0.0044(10) -0.0051(10) C44 0.0243(12) 0.0210(12) 0.0231(11) -0.0036(9) -0.0003(9) -0.0043(9) N1 0.0178(9) 0.0149(9) 0.0141(8) -0.0029(7) -0.0002(7) -0.0009(7) N2 0.0219(10) 0.0115(9) 0.0110(8) -0.0010(7) -0.0004(7) -0.0006(7) O1 0.0171(7) 0.0190(7) 0.0135(6) -0.0005(6) -0.0003(5) 0.0000(6) O2 0.0179(8) 0.0179(8) 0.0185(7) -0.0033(6) 0.0018(6) 0.0014(6) O3 0.0328(9) 0.0214(8) 0.0145(7) 0.0026(6) -0.0026(6) 0.0014(7) O4 0.0209(8) 0.0184(8) 0.0154(7) 0.0014(6) -0.0031(6) -0.0009(6) O5 0.0231(9) 0.0161(8) 0.0188(7) -0.0011(6) 0.0033(6) 0.0013(6) O6 0.0338(10) 0.0191(8) 0.0130(7) 0.0020(6) -0.0026(6) -0.0021(7) S1 0.0130(2) 0.0151(2) 0.0132(2) -0.00102(19) 0.00027(17) -0.0006(2) S2 0.0168(3) 0.0131(2) 0.0138(2) -0.00006(19) 0.00016(18) -0.0002(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.527(3) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.523(3) . ? C2 C4 1.559(3) . ? C2 H2 1.0000 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 N1 1.475(2) . ? C4 C5 1.553(3) . ? C4 H4 1.0000 . ? C5 O3 1.426(2) . ? C5 C8 1.486(3) . ? C5 C6 1.542(3) . ? C6 C7 1.527(3) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 C9 1.192(3) . ? C9 C10 1.440(3) . ? C10 C15 1.400(3) . ? C10 C11 1.406(3) . ? C11 C12 1.380(3) . ? C11 H11 0.9500 . ? C12 C13 1.391(3) . ? C12 H12 0.9500 . ? C13 C14 1.389(3) . ? C13 H13 0.9500 . ? C14 C15 1.380(3) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 C17 1.389(3) . ? C16 C22 1.394(3) . ? C16 S1 1.756(2) . ? C17 C18 1.387(3) . ? C17 H17 0.9500 . ? C18 C19 1.387(3) . ? C18 H18 0.9500 . ? C19 C21 1.386(3) . ? C19 C20 1.504(3) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.380(3) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? C23 C24 1.523(3) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C25 1.531(3) . ? C24 C26 1.542(3) . ? C24 H24 1.0000 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 N2 1.471(2) . ? C26 C27 1.565(3) . ? C26 H26 1.0000 . ? C27 O6 1.434(2) . ? C27 C30 1.486(3) . ? C27 C28 1.535(3) . ? C28 C29 1.517(3) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 C31 1.197(3) . ? C31 C32 1.439(3) . ? C32 C37 1.390(3) . ? C32 C33 1.399(3) . ? C33 C34 1.380(4) . ? C33 H33 0.9500 . ? C34 C35 1.381(4) . ? C34 H34 0.9500 . ? C35 C36 1.385(4) . ? C35 H35 0.9500 . ? C36 C37 1.380(3) . ? C36 H36 0.9500 . ? C37 H37 0.9500 . ? C38 C44 1.388(3) . ? C38 C39 1.400(3) . ? C38 S2 1.762(2) . ? C39 C40 1.378(3) . ? C39 H39 0.9500 . ? C40 C41 1.384(3) . ? C40 H40 0.9500 . ? C41 C43 1.397(3) . ? C41 C42 1.507(3) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 C44 1.387(3) . ? C43 H43 0.9500 . ? C44 H44 0.9500 . ? N1 S1 1.6165(19) . ? N1 H1N 0.83(2) . ? N2 S2 1.6085(18) . ? N2 H2N 0.82(2) . ? O1 S1 1.4394(13) . ? O2 S1 1.4383(15) . ? O3 H3 0.8400 . ? O4 S2 1.4394(14) . ? O5 S2 1.4392(15) . ? O6 H6 0.8400 . ? 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 . . ? C3 C2 C1 110.84(19) . . ? C3 C2 C4 114.81(19) . . ? C1 C2 C4 114.36(18) . . ? C3 C2 H2 105.3 . . ? C1 C2 H2 105.3 . . ? C4 C2 H2 105.3 . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? N1 C4 C5 108.70(17) . . ? N1 C4 C2 108.26(17) . . ? C5 C4 C2 119.83(18) . . ? N1 C4 H4 106.4 . . ? C5 C4 H4 106.4 . . ? C2 C4 H4 106.4 . . ? O3 C5 C8 111.71(17) . . ? O3 C5 C6 111.00(17) . . ? C8 C5 C6 109.21(18) . . ? O3 C5 C4 104.36(16) . . ? C8 C5 C4 111.27(18) . . ? C6 C5 C4 109.20(17) . . ? C7 C6 C5 113.67(19) . . ? C7 C6 H6A 108.8 . . ? C5 C6 H6A 108.8 . . ? C7 C6 H6B 108.8 . . ? C5 C6 H6B 108.8 . . ? H6A C6 H6B 107.7 . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C9 C8 C5 176.6(2) . . ? C8 C9 C10 179.1(2) . . ? C15 C10 C11 118.7(2) . . ? C15 C10 C9 120.9(2) . . ? C11 C10 C9 120.3(2) . . ? C12 C11 C10 120.3(2) . . ? C12 C11 H11 119.8 . . ? C10 C11 H11 119.8 . . ? C11 C12 C13 120.4(2) . . ? C11 C12 H12 119.8 . . ? C13 C12 H12 119.8 . . ? C14 C13 C12 119.5(2) . . ? C14 C13 H13 120.2 . . ? C12 C13 H13 120.2 . . ? C15 C14 C13 120.6(2) . . ? C15 C14 H14 119.7 . . ? C13 C14 H14 119.7 . . ? C14 C15 C10 120.4(2) . . ? C14 C15 H15 119.8 . . ? C10 C15 H15 119.8 . . ? C17 C16 C22 120.79(19) . . ? C17 C16 S1 120.38(16) . . ? C22 C16 S1 118.83(16) . . ? C18 C17 C16 118.7(2) . . ? C18 C17 H17 120.6 . . ? C16 C17 H17 120.6 . . ? C17 C18 C19 121.7(2) . . ? C17 C18 H18 119.1 . . ? C19 C18 H18 119.1 . . ? C21 C19 C18 118.1(2) . . ? C21 C19 C20 120.9(2) . . ? C18 C19 C20 121.1(2) . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C19 122.0(2) . . ? C22 C21 H21 119.0 . . ? C19 C21 H21 119.0 . . ? C21 C22 C16 118.7(2) . . ? C21 C22 H22 120.6 . . ? C16 C22 H22 120.6 . . ? C24 C23 H23A 109.5 . . ? C24 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C24 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C23 C24 C25 110.1(2) . . ? C23 C24 C26 111.22(18) . . ? C25 C24 C26 114.46(19) . . ? C23 C24 H24 106.9 . . ? C25 C24 H24 106.9 . . ? C26 C24 H24 106.9 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? N2 C26 C24 112.84(17) . . ? N2 C26 C27 108.70(16) . . ? C24 C26 C27 115.07(17) . . ? N2 C26 H26 106.6 . . ? C24 C26 H26 106.6 . . ? C27 C26 H26 106.6 . . ? O6 C27 C30 110.84(17) . . ? O6 C27 C28 107.09(16) . . ? C30 C27 C28 109.29(18) . . ? O6 C27 C26 108.20(17) . . ? C30 C27 C26 111.82(17) . . ? C28 C27 C26 109.47(17) . . ? C29 C28 C27 114.09(19) . . ? C29 C28 H28A 108.7 . . ? C27 C28 H28A 108.7 . . ? C29 C28 H28B 108.7 . . ? C27 C28 H28B 108.7 . . ? H28A C28 H28B 107.6 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C31 C30 C27 175.9(2) . . ? C30 C31 C32 179.1(2) . . ? C37 C32 C33 118.7(2) . . ? C37 C32 C31 120.7(2) . . ? C33 C32 C31 120.5(2) . . ? C34 C33 C32 120.2(2) . . ? C34 C33 H33 119.9 . . ? C32 C33 H33 119.9 . . ? C33 C34 C35 120.8(2) . . ? C33 C34 H34 119.6 . . ? C35 C34 H34 119.6 . . ? C34 C35 C36 119.3(2) . . ? C34 C35 H35 120.4 . . ? C36 C35 H35 120.4 . . ? C37 C36 C35 120.5(2) . . ? C37 C36 H36 119.7 . . ? C35 C36 H36 119.7 . . ? C36 C37 C32 120.5(2) . . ? C36 C37 H37 119.7 . . ? C32 C37 H37 119.7 . . ? C44 C38 C39 119.9(2) . . ? C44 C38 S2 120.73(16) . . ? C39 C38 S2 119.37(17) . . ? C40 C39 C38 119.2(2) . . ? C40 C39 H39 120.4 . . ? C38 C39 H39 120.4 . . ? C39 C40 C41 122.1(2) . . ? C39 C40 H40 118.9 . . ? C41 C40 H40 118.9 . . ? C40 C41 C43 117.8(2) . . ? C40 C41 C42 121.4(2) . . ? C43 C41 C42 120.8(2) . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C44 C43 C41 121.3(2) . . ? C44 C43 H43 119.3 . . ? C41 C43 H43 119.3 . . ? C43 C44 C38 119.6(2) . . ? C43 C44 H44 120.2 . . ? C38 C44 H44 120.2 . . ? C4 N1 S1 121.13(15) . . ? C4 N1 H1N 121.6(17) . . ? S1 N1 H1N 112.1(17) . . ? C26 N2 S2 126.23(14) . . ? C26 N2 H2N 122(2) . . ? S2 N2 H2N 111(2) . . ? C5 O3 H3 109.5 . . ? C27 O6 H6 109.5 . . ? O2 S1 O1 118.71(9) . . ? O2 S1 N1 106.85(9) . . ? O1 S1 N1 106.47(9) . . ? O2 S1 C16 108.03(10) . . ? O1 S1 C16 107.23(9) . . ? N1 S1 C16 109.33(10) . . ? O5 S2 O4 119.33(9) . . ? O5 S2 N2 108.03(9) . . ? O4 S2 N2 105.53(9) . . ? O5 S2 C38 106.56(10) . . ? O4 S2 C38 107.33(9) . . ? N2 S2 C38 109.89(10) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.80 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.390 _refine_diff_density_min -0.548 _refine_diff_density_rms 0.139