# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 1999 # CCDC Number: 440/138 # CCDC ELECTRONIC DATA DEPOSITION FORM (CIF, VERSION DEC95) # This electronic data deposition form must be associated with CIF # output and can be used : # (a) WHEN SUBMITTING A PAPER TO A JOURNAL FOR PUBLICATION or # (b) WHEN SUBMITTING A PRIVATE COMMUNICATION TO THE CCDC # A comprehensive archive of CIF resources is maintained by the IUCr # at its Chester office. This can be accessed # by anonymous ftp to ftp.iucr.ac.uk # or via the WWW at http://www.iucr.ac.uk/cif/home.html # If data items in this form are not available or not applicable # then ignore these items # A few items specific to CCDC input are indicated by _ccdc_ # Submission and help information is provided at the end of thisform #------------------------------------------------------------------------- #1 Data block identification for start of deposition data_ne981 #------------------------------------------------------------------------- #2 Person making the deposition _publ_contact_author 'Harms, Klaus' _publ_contact_author_email harms@chemie.uni-marburg.de #------------------------------------------------------------------------- #3 Publication details # Provide these details if the structure has been published, # accepted or submitted for publication # The CCDC journal deposition number, eg. 182/357, # should be included only if it has been assigned by the journal loop_ _publ_author_name 'Harms, Klaus' _journal_name_full 'personal communication' _journal_volume '?' _journal_page_first '?' _journal_page_last '?' _journal_year '?' _ccdc_journal_depnumber '?' #------------------------------------------------------------------------- #4 Chemical and physical data # Note that the units for melting point are Kelvin # The compound_id is the identifier for the compound in thepublished # paper, eg. 4a, II, etc. # Provide a brief description of any significant biologicalactivity, # eg. antimalarial activity # If the compound exhibits polymorphism provide brief details, # eg. monoclinic form, low-temperature phase, etc. # For chemdiag include any ASCII file output by a chemical drawing # package # Against _type record, for example, ChemDraw # Against _records supply the chemical connectivity records _ccdc_compound_id '?' _ccdc_biological_activity '?' _ccdc_polymorph '?' _ccdc_chemdiag_type '?' _ccdc_chemdiag_records ? #------------------------------------------------------------------------- #5 Other data relating to the structure determination and refinement # Record the radiation type if not X-rays, eg. neutron # Record the temperature of the data collection (Kelvin) # if not room-temperature # Record R_squared if this is the only reliability factor given by # your refinement program # Describe briefly any disorder, eg. t-Butyl C31-33 disordered over # two sites with occupancies 0.6 and 0.4 # Under ccdc_comments record any other important information _ccdc_temp_data_collection ? _ccdc_ls_R_squared ? _ccdc_disorder '?' _ccdc_comments '?' #------------------------------------------------------------------------- #6 Include your "standard" CIF file here # It should contain the following data items: # unit cell parameters and volume, z value, space group symbol, # R-factor(s), atomic coordinates with standard deviations, # occupancy factors, bond lengths and bond angles # Other data items may be present but will not necessarily be # included in the Cambridge Structural Database # Do not include structure factors #------------------------------------------------------------------------- #SUBMISSION INFORMATION # For a journal send the form to the address specified by the journal # For a private communication to the CCDC send the form to theaddress # deposit@chemcrys.cam.ac.uk # If you have any problems with the form please contact the CCDC # Technical Editors : # by e-mail: teched@chemcrys.cam.ac.uk # by telephone: +44 1223 336031/2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H17 Cl O S2' _chemical_formula_weight 372.91 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 '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' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.3639 0.7018 '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 9.2506(5) _cell_length_b 9.0398(6) _cell_length_c 11.4008(9) _cell_angle_alpha 90.00 _cell_angle_beta 111.656(5) _cell_angle_gamma 90.00 _cell_volume 886.08(10) _cell_formula_units_Z 2 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 35.086 _cell_measurement_theta_max 42.886 _exptl_crystal_description Block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.54 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.36 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.398 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 388 _exptl_absorpt_coefficient_mu 4.129 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.2139 _exptl_absorpt_correction_T_max 0.3180 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 213(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Enraf Nonius CAD4' _diffrn_measurement_method Omega-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number 2 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0 _diffrn_reflns_number 2767 _diffrn_reflns_av_R_equivalents 0.0719 _diffrn_reflns_av_sigmaI/netI 0.0191 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 4.17 _diffrn_reflns_theta_max 59.98 _reflns_number_total 2627 _reflns_number_gt 2598 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CAD4 EXPRESS' _computing_cell_refinement 'CAD4 EXPRESS' _computing_data_reduction 'XCAD4 (Harms, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens 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^)+(0.1063P)^2^+0.5024P] 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 noref _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.042(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00(2) _refine_ls_number_reflns 2627 _refine_ls_number_parameters 218 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0489 _refine_ls_R_factor_gt 0.0486 _refine_ls_wR_factor_ref 0.1336 _refine_ls_wR_factor_gt 0.1332 _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_restrained_S_all 1.061 _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 0.01120(11) 0.46650(10) 0.81754(8) 0.0280(3) Uani 1 1 d . . . Cl1 Cl -0.57009(13) 0.88192(14) 0.61391(12) 0.0539(4) Uani 1 1 d . . . O1 O -0.0075(3) 0.3726(3) 0.9188(3) 0.0369(7) Uani 1 1 d . . . C1 C 0.1531(4) 0.6131(4) 0.8999(3) 0.0269(8) Uani 1 1 d . . . H1A H 0.1085 0.6810 0.9459 0.032 Uiso 1 1 calc R . . S2 S 0.20659(10) 0.71309(11) 0.78416(8) 0.0312(3) Uani 1 1 d . . . C2 C 0.2973(5) 0.5344(5) 0.9914(4) 0.0315(9) Uani 1 1 d . . . H2A H 0.2638 0.4652 1.0426 0.038 Uiso 1 1 calc R . . H2B H 0.3437 0.4759 0.9419 0.038 Uiso 1 1 calc R . . C3 C 0.4222(4) 0.6342(5) 1.0797(3) 0.0266(8) Uani 1 1 d . . . C4 C 0.5769(5) 0.6016(5) 1.1050(4) 0.0335(9) Uani 1 1 d . . . H4A H 0.6026 0.5241 1.0613 0.040 Uiso 1 1 calc R . . C5 C 0.6947(5) 0.6816(5) 1.1941(4) 0.0387(10) Uani 1 1 d . . . H5A H 0.7993 0.6579 1.2104 0.046 Uiso 1 1 calc R . . C6 C 0.6586(5) 0.7959(5) 1.2585(4) 0.0390(10) Uani 1 1 d . . . H6A H 0.7382 0.8495 1.3197 0.047 Uiso 1 1 calc R . . C7 C 0.5039(5) 0.8311(5) 1.2323(4) 0.0364(10) Uani 1 1 d . . . H7A H 0.4784 0.9090 1.2758 0.044 Uiso 1 1 calc R . . C8 C 0.3867(5) 0.7518(5) 1.1421(4) 0.0315(9) Uani 1 1 d . . . H8A H 0.2822 0.7782 1.1232 0.038 Uiso 1 1 calc R . . C9 C -0.1579(4) 0.5817(4) 0.7600(3) 0.0265(8) Uani 1 1 d . . . C10 C -0.2283(4) 0.6306(5) 0.8414(4) 0.0307(8) Uani 1 1 d . . . H10A H -0.1880 0.6032 0.9270 0.037 Uiso 1 1 calc R . . C11 C -0.3586(5) 0.7205(5) 0.7951(4) 0.0335(9) Uani 1 1 d . . . H11A H -0.4089 0.7531 0.8485 0.040 Uiso 1 1 calc R . . C12 C -0.4138(5) 0.7616(5) 0.6693(4) 0.0344(9) Uani 1 1 d . . . C13 C -0.3464(4) 0.7104(6) 0.5866(4) 0.0371(9) Uani 1 1 d . . . H13A H -0.3876 0.7372 0.5009 0.044 Uiso 1 1 calc R . . C14 C -0.2177(5) 0.6192(5) 0.6325(4) 0.0343(10) Uani 1 1 d . . . H14A H -0.1707 0.5827 0.5780 0.041 Uiso 1 1 calc R . . C15 C 0.0659(4) 0.8552(4) 0.7252(3) 0.0266(8) Uani 1 1 d . . . C16 C 0.0297(5) 0.8973(5) 0.5988(4) 0.0330(9) Uani 1 1 d . . . H16A H 0.0750 0.8473 0.5487 0.040 Uiso 1 1 calc R . . C17 C -0.0726(5) 1.0120(5) 0.5487(4) 0.0390(10) Uani 1 1 d . . . H17A H -0.0946 1.0421 0.4650 0.047 Uiso 1 1 calc R . . C18 C -0.1434(5) 1.0834(5) 0.6209(5) 0.0448(11) Uani 1 1 d . . . H18A H -0.2145 1.1605 0.5859 0.054 Uiso 1 1 calc R . . C19 C -0.1089(6) 1.0406(5) 0.7445(5) 0.0437(11) Uani 1 1 d . . . H19A H -0.1576 1.0884 0.7932 0.052 Uiso 1 1 calc R . . C20 C -0.0037(5) 0.9285(5) 0.7973(4) 0.0341(9) Uani 1 1 d . . . H20A H 0.0207 0.9018 0.8821 0.041 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 0.0261(5) 0.0286(5) 0.0296(5) -0.0029(4) 0.0106(4) -0.0025(4) Cl1 0.0401(6) 0.0507(7) 0.0665(7) 0.0117(6) 0.0146(5) 0.0135(5) O1 0.0375(15) 0.0358(15) 0.0382(15) 0.0050(13) 0.0148(12) -0.0043(13) C1 0.0270(19) 0.029(2) 0.0233(17) 0.0006(15) 0.0070(15) -0.0038(15) S2 0.0283(5) 0.0349(6) 0.0327(5) 0.0065(4) 0.0141(4) 0.0025(4) C2 0.030(2) 0.028(2) 0.032(2) -0.0006(16) 0.0062(16) 0.0014(16) C3 0.0253(18) 0.0266(18) 0.0266(17) 0.0063(16) 0.0082(15) 0.0015(16) C4 0.032(2) 0.032(2) 0.039(2) 0.0033(17) 0.0158(18) 0.0072(16) C5 0.0243(19) 0.039(3) 0.050(3) 0.0078(19) 0.0101(19) 0.0012(17) C6 0.034(2) 0.037(2) 0.040(2) 0.0029(19) 0.0059(17) -0.0090(18) C7 0.040(2) 0.034(2) 0.035(2) -0.0036(18) 0.0138(18) -0.0018(19) C8 0.0279(19) 0.031(2) 0.037(2) 0.0040(17) 0.0137(16) 0.0027(16) C9 0.0225(19) 0.030(2) 0.0248(18) -0.0023(16) 0.0066(15) -0.0062(15) C10 0.0294(19) 0.033(2) 0.0307(19) -0.0002(17) 0.0127(16) -0.0044(17) C11 0.0317(19) 0.035(2) 0.037(2) -0.0055(19) 0.0163(16) -0.0046(19) C12 0.0267(19) 0.030(2) 0.044(2) 0.0014(17) 0.0101(17) -0.0035(16) C13 0.031(2) 0.045(2) 0.0294(19) 0.0031(19) 0.0046(17) -0.002(2) C14 0.036(2) 0.044(3) 0.0256(19) -0.0052(17) 0.0146(16) -0.0050(19) C15 0.0275(18) 0.026(2) 0.0258(18) 0.0015(15) 0.0088(15) -0.0028(16) C16 0.036(2) 0.032(2) 0.0323(19) 0.0002(18) 0.0144(16) -0.0063(18) C17 0.039(2) 0.038(2) 0.034(2) 0.0109(18) 0.0071(19) -0.0052(19) C18 0.037(2) 0.036(2) 0.060(3) 0.014(2) 0.016(2) 0.006(2) C19 0.053(3) 0.036(2) 0.055(3) 0.006(2) 0.034(2) 0.005(2) C20 0.047(2) 0.030(2) 0.0309(19) -0.0016(16) 0.0206(18) -0.0054(18) _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 O1 1.494(3) . ? S1 C9 1.790(4) . ? S1 C1 1.858(4) . ? Cl1 C12 1.732(4) . ? C1 C2 1.532(5) . ? C1 S2 1.812(4) . ? C1 H1A 0.9900 . ? S2 C15 1.775(4) . ? C2 C3 1.518(6) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C3 C4 1.383(6) . ? C3 C8 1.384(6) . ? C4 C5 1.387(7) . ? C4 H4A 0.9400 . ? C5 C6 1.378(7) . ? C5 H5A 0.9400 . ? C6 C7 1.387(7) . ? C6 H6A 0.9400 . ? C7 C8 1.387(6) . ? C7 H7A 0.9400 . ? C8 H8A 0.9400 . ? C9 C10 1.388(6) . ? C9 C14 1.393(5) . ? C10 C11 1.386(6) . ? C10 H10A 0.9400 . ? C11 C12 1.384(6) . ? C11 H11A 0.9400 . ? C12 C13 1.388(6) . ? C13 C14 1.383(6) . ? C13 H13A 0.9400 . ? C14 H14A 0.9400 . ? C15 C20 1.385(6) . ? C15 C16 1.406(5) . ? C16 C17 1.378(6) . ? C16 H16A 0.9400 . ? C17 C18 1.385(7) . ? C17 H17A 0.9400 . ? C18 C19 1.380(7) . ? C18 H18A 0.9400 . ? C19 C20 1.380(7) . ? C19 H19A 0.9400 . ? C20 H20A 0.9400 . ? 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 O1 S1 C9 106.19(17) . . ? O1 S1 C1 106.06(17) . . ? C9 S1 C1 97.41(17) . . ? C2 C1 S2 108.9(3) . . ? C2 C1 S1 106.7(3) . . ? S2 C1 S1 108.63(19) . . ? C2 C1 H1A 110.8 . . ? S2 C1 H1A 110.8 . . ? S1 C1 H1A 110.8 . . ? C15 S2 C1 106.11(17) . . ? C3 C2 C1 115.7(3) . . ? C3 C2 H2A 108.3 . . ? C1 C2 H2A 108.3 . . ? C3 C2 H2B 108.3 . . ? C1 C2 H2B 108.3 . . ? H2A C2 H2B 107.4 . . ? C4 C3 C8 118.7(4) . . ? C4 C3 C2 119.2(4) . . ? C8 C3 C2 122.0(3) . . ? C3 C4 C5 121.0(4) . . ? C3 C4 H4A 119.5 . . ? C5 C4 H4A 119.5 . . ? C6 C5 C4 120.1(4) . . ? C6 C5 H5A 119.9 . . ? C4 C5 H5A 119.9 . . ? C5 C6 C7 119.4(4) . . ? C5 C6 H6A 120.3 . . ? C7 C6 H6A 120.3 . . ? C6 C7 C8 120.2(4) . . ? C6 C7 H7A 119.9 . . ? C8 C7 H7A 119.9 . . ? C3 C8 C7 120.6(4) . . ? C3 C8 H8A 119.7 . . ? C7 C8 H8A 119.7 . . ? C10 C9 C14 121.1(4) . . ? C10 C9 S1 120.2(3) . . ? C14 C9 S1 118.7(3) . . ? C11 C10 C9 119.2(4) . . ? C11 C10 H10A 120.4 . . ? C9 C10 H10A 120.4 . . ? C12 C11 C10 119.3(4) . . ? C12 C11 H11A 120.4 . . ? C10 C11 H11A 120.4 . . ? C11 C12 C13 121.9(4) . . ? C11 C12 Cl1 119.1(3) . . ? C13 C12 Cl1 119.0(3) . . ? C14 C13 C12 118.8(4) . . ? C14 C13 H13A 120.6 . . ? C12 C13 H13A 120.6 . . ? C13 C14 C9 119.7(4) . . ? C13 C14 H14A 120.2 . . ? C9 C14 H14A 120.2 . . ? C20 C15 C16 119.4(4) . . ? C20 C15 S2 123.9(3) . . ? C16 C15 S2 116.6(3) . . ? C17 C16 C15 119.7(4) . . ? C17 C16 H16A 120.1 . . ? C15 C16 H16A 120.1 . . ? C16 C17 C18 120.5(4) . . ? C16 C17 H17A 119.8 . . ? C18 C17 H17A 119.8 . . ? C19 C18 C17 119.6(4) . . ? C19 C18 H18A 120.2 . . ? C17 C18 H18A 120.2 . . ? C18 C19 C20 120.8(4) . . ? C18 C19 H19A 119.6 . . ? C20 C19 H19A 119.6 . . ? C19 C20 C15 120.0(4) . . ? C19 C20 H20A 120.0 . . ? C15 C20 H20A 120.0 . . ? 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 O1 S1 C1 C2 53.3(3) . . . . ? C9 S1 C1 C2 162.6(3) . . . . ? O1 S1 C1 S2 170.61(19) . . . . ? C9 S1 C1 S2 -80.1(2) . . . . ? C2 C1 S2 C15 -157.0(3) . . . . ? S1 C1 S2 C15 87.1(2) . . . . ? S2 C1 C2 C3 69.4(4) . . . . ? S1 C1 C2 C3 -173.5(3) . . . . ? C1 C2 C3 C4 -140.1(4) . . . . ? C1 C2 C3 C8 44.0(5) . . . . ? C8 C3 C4 C5 2.1(6) . . . . ? C2 C3 C4 C5 -173.9(4) . . . . ? C3 C4 C5 C6 -0.2(6) . . . . ? C4 C5 C6 C7 -0.9(7) . . . . ? C5 C6 C7 C8 0.1(6) . . . . ? C4 C3 C8 C7 -2.8(6) . . . . ? C2 C3 C8 C7 173.1(4) . . . . ? C6 C7 C8 C3 1.8(6) . . . . ? O1 S1 C9 C10 33.5(4) . . . . ? C1 S1 C9 C10 -75.7(3) . . . . ? O1 S1 C9 C14 -145.8(3) . . . . ? C1 S1 C9 C14 105.1(3) . . . . ? C14 C9 C10 C11 -1.1(6) . . . . ? S1 C9 C10 C11 179.6(3) . . . . ? C9 C10 C11 C12 -1.2(6) . . . . ? C10 C11 C12 C13 2.8(6) . . . . ? C10 C11 C12 Cl1 -176.5(3) . . . . ? C11 C12 C13 C14 -2.0(7) . . . . ? Cl1 C12 C13 C14 177.4(3) . . . . ? C12 C13 C14 C9 -0.4(6) . . . . ? C10 C9 C14 C13 2.0(6) . . . . ? S1 C9 C14 C13 -178.8(3) . . . . ? C1 S2 C15 C20 34.1(4) . . . . ? C1 S2 C15 C16 -148.3(3) . . . . ? C20 C15 C16 C17 1.0(6) . . . . ? S2 C15 C16 C17 -176.7(3) . . . . ? C15 C16 C17 C18 -1.9(6) . . . . ? C16 C17 C18 C19 1.1(7) . . . . ? C17 C18 C19 C20 0.6(8) . . . . ? C18 C19 C20 C15 -1.5(7) . . . . ? C16 C15 C20 C19 0.7(6) . . . . ? S2 C15 C20 C19 178.2(3) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 59.99 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.400 _refine_diff_density_min -0.738 _refine_diff_density_rms 0.068