# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is (C) The Royal Society of Chemistry 2008 data_global _journal_name_full J.Mater.Chem. _journal_coden_Cambridge 1145 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Kwang-Hyun Ahn' _publ_contact_author_email KHAHN@KHU.AC.KR _publ_section_title ; Highly fluorescent photochromic diarylethene with an excellent fatigue property ; loop_ _publ_author_name 'Kwang-Hyun Ahn.' 'Yong-Chul Jeong.' 'DaeGyu Park.' 'Sung Ik Yang.' # Attachment 'HBTF6.cif' data_HBTF6 _database_code_depnum_ccdc_archive 'CCDC 698528' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C35 H38 F6 S2' _chemical_formula_weight 636.77 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' F F 0.0171 0.0103 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.8702(5) _cell_length_b 12.6588(6) _cell_length_c 14.6884(10) _cell_angle_alpha 109.028(3) _cell_angle_beta 99.410(3) _cell_angle_gamma 111.268(2) _cell_volume 1687.08(16) _cell_formula_units_Z 2 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 5605 _cell_measurement_theta_min 0.00 _cell_measurement_theta_max 0.00 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.254 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 668 _exptl_absorpt_coefficient_mu 0.213 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.9101 _exptl_absorpt_correction_T_max 0.9586 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(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 33020 _diffrn_reflns_av_R_equivalents 0.0242 _diffrn_reflns_av_sigmaI/netI 0.0280 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.55 _diffrn_reflns_theta_max 28.37 _reflns_number_total 8320 _reflns_number_gt 4050 _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. The carbon-carbon bond distances of flexible heptyl chains were constrained by DFIX command to restrain the ideal single bond distance. ; _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^)+(0.1834P)^2^+0.2638P] 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 8320 _refine_ls_number_parameters 388 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.1476 _refine_ls_R_factor_gt 0.0876 _refine_ls_wR_factor_ref 0.3405 _refine_ls_wR_factor_gt 0.2817 _refine_ls_goodness_of_fit_ref 1.070 _refine_ls_restrained_S_all 1.085 _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 0.52427(12) 0.23157(13) 0.49258(8) 0.1084(5) Uani 1 1 d . . . S2 S 1.09811(11) 0.47939(10) 0.41046(9) 0.0991(4) Uani 1 1 d . . . F1 F 0.5761(4) -0.1304(3) 0.2802(3) 0.1658(15) Uani 1 1 d . . . F2 F 0.5045(3) -0.0917(3) 0.1573(3) 0.1588(13) Uani 1 1 d . . . F3 F 0.7157(4) -0.1966(3) 0.1624(4) 0.214(2) Uani 1 1 d . . . F4 F 0.7060(5) -0.0751(6) 0.0954(3) 0.219(2) Uani 1 1 d . . . F5 F 0.9560(3) 0.0545(3) 0.2113(3) 0.1656(15) Uani 1 1 d . . . F6 F 0.9231(4) -0.0219(3) 0.3176(3) 0.1662(14) Uani 1 1 d . . . C1 C 0.9999(10) 0.1723(8) 1.0285(6) 0.201(3) Uani 1 1 d D . . H1A H 0.9907 0.1966 1.0952 0.301 Uiso 1 1 calc R . . H1B H 1.0940 0.2202 1.0330 0.301 Uiso 1 1 calc R . . H1C H 0.9771 0.0851 1.0002 0.301 Uiso 1 1 calc R . . C2 C 0.9045(7) 0.1955(8) 0.9628(5) 0.166(2) Uani 1 1 d D . . H2A H 0.9277 0.2836 0.9923 0.199 Uiso 1 1 calc R . . H2B H 0.8100 0.1494 0.9608 0.199 Uiso 1 1 calc R . . C3 C 0.9105(5) 0.1589(5) 0.8579(4) 0.1177(15) Uani 1 1 d D . . H3A H 1.0057 0.2033 0.8604 0.141 Uiso 1 1 calc R . . H3B H 0.8853 0.0703 0.8283 0.141 Uiso 1 1 calc R . . C4 C 0.8188(6) 0.1839(6) 0.7911(4) 0.1376(18) Uani 1 1 d D . . H4A H 0.7236 0.1391 0.7887 0.165 Uiso 1 1 calc R . . H4B H 0.8437 0.2723 0.8213 0.165 Uiso 1 1 calc R . . C5 C 0.8235(6) 0.1490(6) 0.6869(4) 0.1327(18) Uani 1 1 d D . . H5A H 0.8016 0.0612 0.6564 0.159 Uiso 1 1 calc R . . H5B H 0.9169 0.1968 0.6879 0.159 Uiso 1 1 calc R . . C6 C 0.7217(5) 0.1727(7) 0.6238(4) 0.1392(19) Uani 1 1 d D . . H6A H 0.6278 0.1138 0.6131 0.167 Uiso 1 1 calc R . . H6B H 0.7324 0.2560 0.6613 0.167 Uiso 1 1 calc R . . C7 C 0.7389(5) 0.1617(6) 0.5268(3) 0.1245(17) Uani 1 1 d D . . H7A H 0.7386 0.0816 0.4938 0.149 Uiso 1 1 calc R . . H7B H 0.8307 0.2255 0.5392 0.149 Uiso 1 1 calc R . . C8 C 0.6362(4) 0.1719(4) 0.4526(3) 0.0925(11) Uani 1 1 d . . . C9 C 0.4496(4) 0.2145(4) 0.3724(3) 0.0869(10) Uani 1 1 d . . . C10 C 0.3481(4) 0.2502(4) 0.3434(3) 0.1008(12) Uani 1 1 d . . . H10A H 0.3102 0.2852 0.3902 0.121 Uiso 1 1 calc R . . C11 C 0.3059(4) 0.2331(5) 0.2458(4) 0.1118(14) Uani 1 1 d . . . H11A H 0.2356 0.2535 0.2248 0.134 Uiso 1 1 calc R . . C12 C 0.3661(5) 0.1850(5) 0.1758(3) 0.1121(14) Uani 1 1 d . . . H12A H 0.3393 0.1784 0.1099 0.135 Uiso 1 1 calc R . . C13 C 0.4649(4) 0.1474(4) 0.2038(3) 0.0956(11) Uani 1 1 d . . . H13A H 0.5005 0.1112 0.1558 0.115 Uiso 1 1 calc R . . C14 C 0.5113(3) 0.1634(3) 0.3034(3) 0.0788(9) Uani 1 1 d . . . C15 C 0.6171(3) 0.1393(3) 0.3523(3) 0.0772(9) Uani 1 1 d . . . C16 C 0.6937(3) 0.0762(3) 0.3000(3) 0.0796(9) Uani 1 1 d . . . C17 C 0.6186(4) -0.0607(4) 0.2297(4) 0.1033(12) Uani 1 1 d . . . C18 C 0.7279(5) -0.0869(4) 0.1876(4) 0.1170(15) Uani 1 1 d . . . C19 C 0.8634(5) 0.0195(4) 0.2542(4) 0.1026(13) Uani 1 1 d . . . C20 C 0.8302(4) 0.1221(3) 0.3124(3) 0.0795(9) Uani 1 1 d . . . C21 C 0.9405(3) 0.2498(3) 0.3691(2) 0.0732(8) Uani 1 1 d . . . C22 C 1.0646(4) 0.2908(4) 0.4529(3) 0.0806(9) Uani 1 1 d . . . C23 C 1.0981(4) 0.2257(4) 0.5069(3) 0.0993(12) Uani 1 1 d . . . H23A H 1.0366 0.1437 0.4908 0.119 Uiso 1 1 calc R . . C24 C 1.2217(6) 0.2849(7) 0.5831(4) 0.1239(17) Uani 1 1 d . . . H24A H 1.2447 0.2418 0.6181 0.149 Uiso 1 1 calc R . . C25 C 1.3130(6) 0.4058(7) 0.6094(4) 0.1284(17) Uani 1 1 d . . . H25A H 1.3972 0.4432 0.6612 0.154 Uiso 1 1 calc R . . C26 C 1.2829(5) 0.4713(5) 0.5616(3) 0.1109(14) Uani 1 1 d . . . H26A H 1.3446 0.5542 0.5807 0.133 Uiso 1 1 calc R . . C27 C 1.1577(4) 0.4133(4) 0.4826(3) 0.0876(10) Uani 1 1 d . . . C28 C 0.9439(4) 0.3420(3) 0.3399(3) 0.0824(9) Uani 1 1 d . . . C29 C 0.8371(4) 0.3352(4) 0.2585(3) 0.0999(12) Uani 1 1 d D . . H29A H 0.8013 0.2546 0.2016 0.120 Uiso 1 1 calc R . . H29B H 0.7604 0.3375 0.2835 0.120 Uiso 1 1 calc R . . C30 C 0.8791(5) 0.4322(5) 0.2193(4) 0.1186(15) Uani 1 1 d D . . H30A H 0.9579 0.4336 0.1959 0.142 Uiso 1 1 calc R . . H30B H 0.9082 0.5133 0.2738 0.142 Uiso 1 1 calc R . . C31 C 0.7599(6) 0.4080(5) 0.1318(4) 0.1266(16) Uani 1 1 d D . . H31A H 0.7245 0.3226 0.0821 0.152 Uiso 1 1 calc R . . H31B H 0.6853 0.4139 0.1583 0.152 Uiso 1 1 calc R . . C32 C 0.7896(7) 0.4875(8) 0.0798(6) 0.173(3) Uani 1 1 d D . . H32A H 0.8723 0.4906 0.0617 0.208 Uiso 1 1 calc R . . H32B H 0.8129 0.5712 0.1277 0.208 Uiso 1 1 calc R . . C33 C 0.6826(9) 0.4564(9) -0.0115(7) 0.213(4) Uani 1 1 d D . . H33A H 0.6306 0.3661 -0.0445 0.255 Uiso 1 1 calc R . . H33B H 0.6187 0.4883 0.0102 0.255 Uiso 1 1 calc R . . C34 C 0.7180(11) 0.4956(13) -0.0849(8) 0.291(7) Uani 1 1 d D . . H34A H 0.7817 0.4636 -0.1071 0.349 Uiso 1 1 calc R . . H34B H 0.7698 0.5859 -0.0523 0.349 Uiso 1 1 calc R . . C35 C 0.6128(12) 0.4643(8) -0.1722(6) 0.241(5) Uani 1 1 d D . . H35A H 0.6521 0.5087 -0.2103 0.362 Uiso 1 1 calc R . . H35B H 0.5425 0.4865 -0.1526 0.362 Uiso 1 1 calc R . . H35C H 0.5719 0.3761 -0.2134 0.362 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 0.0981(8) 0.1779(12) 0.0989(7) 0.0697(7) 0.0562(6) 0.0920(8) S2 0.0846(7) 0.0836(7) 0.1169(8) 0.0377(6) 0.0214(6) 0.0333(5) F1 0.165(3) 0.100(2) 0.239(4) 0.071(2) 0.126(3) 0.0403(19) F2 0.0924(18) 0.110(2) 0.192(3) 0.0008(19) 0.0010(19) 0.0357(15) F3 0.131(3) 0.0855(19) 0.373(6) 0.029(3) 0.102(3) 0.0453(18) F4 0.159(3) 0.308(6) 0.119(2) 0.025(3) 0.048(2) 0.084(4) F5 0.140(2) 0.115(2) 0.233(3) 0.033(2) 0.135(3) 0.0497(18) F6 0.153(3) 0.142(3) 0.206(3) 0.046(2) 0.028(2) 0.104(2) C1 0.243(9) 0.258(9) 0.191(7) 0.148(7) 0.074(6) 0.154(8) C2 0.154(6) 0.218(7) 0.151(5) 0.077(5) 0.058(4) 0.106(5) C3 0.109(3) 0.142(4) 0.139(4) 0.078(3) 0.046(3) 0.074(3) C4 0.116(4) 0.187(5) 0.137(4) 0.078(4) 0.045(3) 0.085(4) C5 0.115(4) 0.184(5) 0.134(4) 0.094(4) 0.042(3) 0.078(4) C6 0.104(3) 0.219(6) 0.124(4) 0.088(4) 0.040(3) 0.088(4) C7 0.106(3) 0.217(6) 0.121(3) 0.103(4) 0.060(3) 0.106(4) C8 0.077(2) 0.135(3) 0.106(3) 0.066(2) 0.048(2) 0.067(2) C9 0.068(2) 0.112(3) 0.100(2) 0.050(2) 0.0353(18) 0.051(2) C10 0.077(2) 0.131(3) 0.113(3) 0.051(3) 0.039(2) 0.062(2) C11 0.083(3) 0.150(4) 0.123(3) 0.066(3) 0.030(2) 0.068(3) C12 0.086(3) 0.147(4) 0.105(3) 0.064(3) 0.019(2) 0.049(3) C13 0.077(2) 0.116(3) 0.090(2) 0.038(2) 0.0268(19) 0.043(2) C14 0.0570(17) 0.092(2) 0.090(2) 0.0392(18) 0.0304(16) 0.0319(16) C15 0.0614(18) 0.092(2) 0.092(2) 0.0433(18) 0.0361(16) 0.0390(17) C16 0.0651(19) 0.087(2) 0.095(2) 0.0392(18) 0.0344(16) 0.0372(17) C17 0.078(3) 0.090(3) 0.133(3) 0.040(3) 0.041(3) 0.031(2) C18 0.102(3) 0.088(3) 0.134(4) 0.014(3) 0.053(3) 0.037(2) C19 0.089(3) 0.091(3) 0.137(3) 0.041(3) 0.058(3) 0.047(2) C20 0.072(2) 0.083(2) 0.096(2) 0.0373(18) 0.0390(17) 0.0418(18) C21 0.0622(18) 0.082(2) 0.090(2) 0.0388(18) 0.0376(16) 0.0385(17) C22 0.068(2) 0.102(3) 0.088(2) 0.0412(19) 0.0347(17) 0.050(2) C23 0.090(3) 0.126(3) 0.120(3) 0.072(3) 0.050(2) 0.062(3) C24 0.121(4) 0.177(5) 0.117(3) 0.083(4) 0.039(3) 0.091(4) C25 0.100(4) 0.171(5) 0.115(3) 0.059(4) 0.020(3) 0.068(4) C26 0.082(3) 0.115(3) 0.103(3) 0.022(3) 0.015(2) 0.037(2) C27 0.075(2) 0.092(3) 0.091(2) 0.0293(19) 0.0275(18) 0.041(2) C28 0.070(2) 0.088(2) 0.094(2) 0.0349(19) 0.0314(17) 0.0398(18) C29 0.090(3) 0.105(3) 0.114(3) 0.054(2) 0.027(2) 0.048(2) C30 0.096(3) 0.139(4) 0.136(4) 0.079(3) 0.034(3) 0.051(3) C31 0.124(4) 0.143(4) 0.140(4) 0.081(4) 0.039(3) 0.069(3) C32 0.140(5) 0.211(7) 0.183(6) 0.127(6) 0.026(4) 0.066(5) C33 0.189(7) 0.247(9) 0.224(9) 0.168(8) 0.023(7) 0.077(7) C34 0.230(11) 0.345(16) 0.194(9) 0.124(10) -0.011(8) 0.046(11) C35 0.299(12) 0.183(7) 0.164(6) 0.078(6) -0.014(8) 0.061(8) _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 C9 1.725(4) . ? S1 C8 1.734(3) . ? S2 C27 1.728(4) . ? S2 C28 1.746(4) . ? F1 C17 1.335(5) . ? F2 C17 1.330(5) . ? F3 C18 1.265(5) . ? F4 C18 1.401(7) . ? F5 C19 1.293(5) . ? F6 C19 1.389(6) . ? C1 C2 1.473(8) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C2 C3 1.478(7) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 C4 1.473(6) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 C5 1.464(7) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 C6 1.503(6) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 C7 1.436(6) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.499(5) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C15 1.352(5) . ? C9 C10 1.393(5) . ? C9 C14 1.415(5) . ? C10 C11 1.349(6) . ? C10 H10A 0.9300 . ? C11 C12 1.399(7) . ? C11 H11A 0.9300 . ? C12 C13 1.380(6) . ? C12 H12A 0.9300 . ? C13 C14 1.389(5) . ? C13 H13A 0.9300 . ? C14 C15 1.435(5) . ? C15 C16 1.488(4) . ? C16 C20 1.338(5) . ? C16 C17 1.506(6) . ? C17 C18 1.516(6) . ? C18 C19 1.473(6) . ? C19 C20 1.505(5) . ? C20 C21 1.461(5) . ? C21 C28 1.360(5) . ? C21 C22 1.461(5) . ? C22 C27 1.377(5) . ? C22 C23 1.411(5) . ? C23 C24 1.360(7) . ? C23 H23A 0.9300 . ? C24 C25 1.366(7) . ? C24 H24A 0.9300 . ? C25 C26 1.337(7) . ? C25 H25A 0.9300 . ? C26 C27 1.393(6) . ? C26 H26A 0.9300 . ? C28 C29 1.481(5) . ? C29 C30 1.479(6) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 C31 1.528(6) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C31 C32 1.431(7) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 C33 1.456(9) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C33 C34 1.379(11) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C34 C35 1.404(10) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? 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 C9 S1 C8 92.27(17) . . ? C27 S2 C28 92.13(18) . . ? 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 . . ? C1 C2 C3 113.0(6) . . ? C1 C2 H2A 109.0 . . ? C3 C2 H2A 109.0 . . ? C1 C2 H2B 109.0 . . ? C3 C2 H2B 109.0 . . ? H2A C2 H2B 107.8 . . ? C4 C3 C2 114.3(5) . . ? C4 C3 H3A 108.7 . . ? C2 C3 H3A 108.7 . . ? C4 C3 H3B 108.7 . . ? C2 C3 H3B 108.7 . . ? H3A C3 H3B 107.6 . . ? C5 C4 C3 115.3(5) . . ? C5 C4 H4A 108.5 . . ? C3 C4 H4A 108.5 . . ? C5 C4 H4B 108.5 . . ? C3 C4 H4B 108.5 . . ? H4A C4 H4B 107.5 . . ? C4 C5 C6 111.1(5) . . ? C4 C5 H5A 109.4 . . ? C6 C5 H5A 109.4 . . ? C4 C5 H5B 109.4 . . ? C6 C5 H5B 109.4 . . ? H5A C5 H5B 108.0 . . ? C7 C6 C5 113.6(4) . . ? 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 C8 119.0(4) . . ? C6 C7 H7A 107.6 . . ? C8 C7 H7A 107.6 . . ? C6 C7 H7B 107.6 . . ? C8 C7 H7B 107.6 . . ? H7A C7 H7B 107.0 . . ? C15 C8 C7 127.6(3) . . ? C15 C8 S1 112.1(3) . . ? C7 C8 S1 120.4(3) . . ? C10 C9 C14 122.0(4) . . ? C10 C9 S1 127.2(3) . . ? C14 C9 S1 110.7(2) . . ? C11 C10 C9 118.6(4) . . ? C11 C10 H10A 120.7 . . ? C9 C10 H10A 120.7 . . ? C10 C11 C12 121.1(4) . . ? C10 C11 H11A 119.4 . . ? C12 C11 H11A 119.4 . . ? C13 C12 C11 120.4(4) . . ? C13 C12 H12A 119.8 . . ? C11 C12 H12A 119.8 . . ? C12 C13 C14 120.3(4) . . ? C12 C13 H13A 119.9 . . ? C14 C13 H13A 119.9 . . ? C13 C14 C9 117.5(3) . . ? C13 C14 C15 130.9(3) . . ? C9 C14 C15 111.6(3) . . ? C8 C15 C14 113.4(3) . . ? C8 C15 C16 121.2(3) . . ? C14 C15 C16 125.3(3) . . ? C20 C16 C15 128.5(3) . . ? C20 C16 C17 111.2(3) . . ? C15 C16 C17 120.0(3) . . ? F2 C17 F1 105.4(4) . . ? F2 C17 C16 113.8(4) . . ? F1 C17 C16 111.3(4) . . ? F2 C17 C18 112.7(4) . . ? F1 C17 C18 109.7(4) . . ? C16 C17 C18 103.9(3) . . ? F3 C18 F4 104.0(5) . . ? F3 C18 C19 119.1(5) . . ? F4 C18 C19 104.8(4) . . ? F3 C18 C17 116.3(4) . . ? F4 C18 C17 104.6(4) . . ? C19 C18 C17 106.4(3) . . ? F5 C19 F6 103.1(4) . . ? F5 C19 C18 116.9(4) . . ? F6 C19 C18 105.7(4) . . ? F5 C19 C20 113.5(3) . . ? F6 C19 C20 111.8(4) . . ? C18 C19 C20 105.7(3) . . ? C16 C20 C21 130.0(3) . . ? C16 C20 C19 109.8(3) . . ? C21 C20 C19 120.1(3) . . ? C28 C21 C22 112.5(3) . . ? C28 C21 C20 121.3(3) . . ? C22 C21 C20 125.8(3) . . ? C27 C22 C23 117.8(4) . . ? C27 C22 C21 112.2(3) . . ? C23 C22 C21 129.9(4) . . ? C24 C23 C22 118.9(5) . . ? C24 C23 H23A 120.5 . . ? C22 C23 H23A 120.5 . . ? C23 C24 C25 121.7(5) . . ? C23 C24 H24A 119.1 . . ? C25 C24 H24A 119.1 . . ? C26 C25 C24 120.9(5) . . ? C26 C25 H25A 119.5 . . ? C24 C25 H25A 119.5 . . ? C25 C26 C27 118.9(5) . . ? C25 C26 H26A 120.6 . . ? C27 C26 H26A 120.6 . . ? C22 C27 C26 121.7(4) . . ? C22 C27 S2 111.6(3) . . ? C26 C27 S2 126.8(4) . . ? C21 C28 C29 127.7(3) . . ? C21 C28 S2 111.6(3) . . ? C29 C28 S2 120.7(3) . . ? C30 C29 C28 117.9(4) . . ? C30 C29 H29A 107.8 . . ? C28 C29 H29A 107.8 . . ? C30 C29 H29B 107.8 . . ? C28 C29 H29B 107.8 . . ? H29A C29 H29B 107.2 . . ? C29 C30 C31 111.5(4) . . ? C29 C30 H30A 109.3 . . ? C31 C30 H30A 109.3 . . ? C29 C30 H30B 109.3 . . ? C31 C30 H30B 109.3 . . ? H30A C30 H30B 108.0 . . ? C32 C31 C30 117.7(5) . . ? C32 C31 H31A 107.9 . . ? C30 C31 H31A 107.9 . . ? C32 C31 H31B 107.9 . . ? C30 C31 H31B 107.9 . . ? H31A C31 H31B 107.2 . . ? C31 C32 C33 118.4(6) . . ? C31 C32 H32A 107.7 . . ? C33 C32 H32A 107.7 . . ? C31 C32 H32B 107.7 . . ? C33 C32 H32B 107.7 . . ? H32A C32 H32B 107.1 . . ? C34 C33 C32 120.7(8) . . ? C34 C33 H33A 107.2 . . ? C32 C33 H33A 107.2 . . ? C34 C33 H33B 107.2 . . ? C32 C33 H33B 107.2 . . ? H33A C33 H33B 106.8 . . ? C33 C34 C35 119.5(10) . . ? C33 C34 H34A 107.4 . . ? C35 C34 H34A 107.4 . . ? C33 C34 H34B 107.4 . . ? C35 C34 H34B 107.4 . . ? H34A C34 H34B 107.0 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 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 C1 C2 C3 C4 -178.6(6) . . . . ? C2 C3 C4 C5 179.7(6) . . . . ? C3 C4 C5 C6 177.4(5) . . . . ? C4 C5 C6 C7 169.4(5) . . . . ? C5 C6 C7 C8 174.6(5) . . . . ? C6 C7 C8 C15 -165.2(5) . . . . ? C6 C7 C8 S1 15.0(7) . . . . ? C9 S1 C8 C15 -0.5(3) . . . . ? C9 S1 C8 C7 179.3(4) . . . . ? C8 S1 C9 C10 -176.7(4) . . . . ? C8 S1 C9 C14 0.0(3) . . . . ? C14 C9 C10 C11 1.3(6) . . . . ? S1 C9 C10 C11 177.6(4) . . . . ? C9 C10 C11 C12 -2.5(7) . . . . ? C10 C11 C12 C13 3.7(7) . . . . ? C11 C12 C13 C14 -3.6(7) . . . . ? C12 C13 C14 C9 2.4(6) . . . . ? C12 C13 C14 C15 -175.9(4) . . . . ? C10 C9 C14 C13 -1.3(6) . . . . ? S1 C9 C14 C13 -178.1(3) . . . . ? C10 C9 C14 C15 177.4(4) . . . . ? S1 C9 C14 C15 0.5(4) . . . . ? C7 C8 C15 C14 -178.9(4) . . . . ? S1 C8 C15 C14 0.9(4) . . . . ? C7 C8 C15 C16 5.4(7) . . . . ? S1 C8 C15 C16 -174.8(3) . . . . ? C13 C14 C15 C8 177.5(4) . . . . ? C9 C14 C15 C8 -0.9(5) . . . . ? C13 C14 C15 C16 -7.0(6) . . . . ? C9 C14 C15 C16 174.6(3) . . . . ? C8 C15 C16 C20 -67.4(5) . . . . ? C14 C15 C16 C20 117.4(4) . . . . ? C8 C15 C16 C17 106.3(4) . . . . ? C14 C15 C16 C17 -68.9(5) . . . . ? C20 C16 C17 F2 -131.7(4) . . . . ? C15 C16 C17 F2 53.5(5) . . . . ? C20 C16 C17 F1 109.3(4) . . . . ? C15 C16 C17 F1 -65.5(5) . . . . ? C20 C16 C17 C18 -8.7(5) . . . . ? C15 C16 C17 C18 176.5(4) . . . . ? F2 C17 C18 F3 -85.1(7) . . . . ? F1 C17 C18 F3 32.1(7) . . . . ? C16 C17 C18 F3 151.2(5) . . . . ? F2 C17 C18 F4 29.0(5) . . . . ? F1 C17 C18 F4 146.1(4) . . . . ? C16 C17 C18 F4 -94.8(4) . . . . ? F2 C17 C18 C19 139.6(4) . . . . ? F1 C17 C18 C19 -103.2(5) . . . . ? C16 C17 C18 C19 15.9(5) . . . . ? F3 C18 C19 F5 81.6(7) . . . . ? F4 C18 C19 F5 -34.0(5) . . . . ? C17 C18 C19 F5 -144.5(4) . . . . ? F3 C18 C19 F6 -32.3(6) . . . . ? F4 C18 C19 F6 -148.0(4) . . . . ? C17 C18 C19 F6 101.5(4) . . . . ? F3 C18 C19 C20 -151.0(5) . . . . ? F4 C18 C19 C20 93.4(4) . . . . ? C17 C18 C19 C20 -17.1(5) . . . . ? C15 C16 C20 C21 -9.2(6) . . . . ? C17 C16 C20 C21 176.6(4) . . . . ? C15 C16 C20 C19 172.2(4) . . . . ? C17 C16 C20 C19 -1.9(5) . . . . ? F5 C19 C20 C16 141.5(4) . . . . ? F6 C19 C20 C16 -102.4(4) . . . . ? C18 C19 C20 C16 12.2(5) . . . . ? F5 C19 C20 C21 -37.2(6) . . . . ? F6 C19 C20 C21 78.9(4) . . . . ? C18 C19 C20 C21 -166.5(4) . . . . ? C16 C20 C21 C28 -66.6(5) . . . . ? C19 C20 C21 C28 111.8(4) . . . . ? C16 C20 C21 C22 121.0(4) . . . . ? C19 C20 C21 C22 -60.6(5) . . . . ? C28 C21 C22 C27 -0.6(4) . . . . ? C20 C21 C22 C27 172.4(3) . . . . ? C28 C21 C22 C23 177.2(3) . . . . ? C20 C21 C22 C23 -9.8(5) . . . . ? C27 C22 C23 C24 -2.2(6) . . . . ? C21 C22 C23 C24 -179.9(4) . . . . ? C22 C23 C24 C25 1.0(7) . . . . ? C23 C24 C25 C26 0.8(8) . . . . ? C24 C25 C26 C27 -1.3(8) . . . . ? C23 C22 C27 C26 1.7(5) . . . . ? C21 C22 C27 C26 179.8(3) . . . . ? C23 C22 C27 S2 -178.5(3) . . . . ? C21 C22 C27 S2 -0.4(4) . . . . ? C25 C26 C27 C22 0.0(7) . . . . ? C25 C26 C27 S2 -179.7(4) . . . . ? C28 S2 C27 C22 1.0(3) . . . . ? C28 S2 C27 C26 -179.3(4) . . . . ? C22 C21 C28 C29 -179.7(3) . . . . ? C20 C21 C28 C29 6.9(5) . . . . ? C22 C21 C28 S2 1.3(3) . . . . ? C20 C21 C28 S2 -172.1(2) . . . . ? C27 S2 C28 C21 -1.3(3) . . . . ? C27 S2 C28 C29 179.6(3) . . . . ? C21 C28 C29 C30 -162.1(4) . . . . ? S2 C28 C29 C30 16.8(5) . . . . ? C28 C29 C30 C31 176.8(4) . . . . ? C29 C30 C31 C32 -174.0(6) . . . . ? C30 C31 C32 C33 172.3(8) . . . . ? C31 C32 C33 C34 -154.9(11) . . . . ? C32 C33 C34 C35 180.0(11) . . . . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 28.37 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 0.771 _refine_diff_density_min -0.382 _refine_diff_density_rms 0.055 # Attachment 'HBTFO4-1.cif' data_HBTFO4 _database_code_depnum_ccdc_archive 'CCDC 698529' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C35 H38 F6 O4 S2' _chemical_formula_weight 700.77 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.7844(2) _cell_length_b 12.9936(2) _cell_length_c 14.1194(2) _cell_angle_alpha 112.5730(10) _cell_angle_beta 97.2540(10) _cell_angle_gamma 98.2730(10) _cell_volume 1771.92(5) _cell_formula_units_Z 2 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 7137 _cell_measurement_theta_min 2.63 _cell_measurement_theta_max 27.82 _exptl_crystal_description block _exptl_crystal_colour white _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.22 _exptl_crystal_density_diffrn 1.313 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 732 _exptl_absorpt_coefficient_mu 0.218 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.9084 _exptl_absorpt_correction_T_max 0.9537 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(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 34163 _diffrn_reflns_av_R_equivalents 0.0229 _diffrn_reflns_av_sigmaI/netI 0.0231 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_theta_max 28.36 _reflns_number_total 8744 _reflns_number_gt 6295 _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^)+(0.1447P)^2^+1.0910P] 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 8744 _refine_ls_number_parameters 424 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.1000 _refine_ls_R_factor_gt 0.0780 _refine_ls_wR_factor_ref 0.2601 _refine_ls_wR_factor_gt 0.2366 _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_restrained_S_all 1.069 _refine_ls_shift/su_max 0.026 _refine_ls_shift/su_mean 0.003 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 1.06177(7) 0.84575(6) 0.09719(6) 0.0496(2) Uani 1 1 d . . . S2 S 0.74308(7) 0.92553(7) 0.46817(6) 0.0573(2) Uani 1 1 d . . . F1 F 0.9022(3) 0.4676(2) 0.0501(3) 0.1116(11) Uani 1 1 d . . . F2 F 0.7074(3) 0.4560(2) -0.00870(18) 0.1098(10) Uani 1 1 d . . . F3 F 0.8573(4) 0.4250(3) 0.2045(3) 0.1182(10) Uani 1 1 d . . . F4 F 0.6783(3) 0.33667(18) 0.1031(2) 0.1055(10) Uani 1 1 d . . . F5 F 0.7162(3) 0.5238(2) 0.3204(2) 0.1101(10) Uani 1 1 d . . . F6 F 0.5664(2) 0.5044(2) 0.1979(3) 0.1102(10) Uani 1 1 d . . . O1 O 1.1662(2) 0.8030(2) 0.0534(2) 0.0694(7) Uani 1 1 d . . . O2 O 1.0830(3) 0.9648(2) 0.1613(2) 0.0753(7) Uani 1 1 d . . . O3 O 0.8440(2) 1.0215(2) 0.4924(2) 0.0793(8) Uani 1 1 d . . . O4 O 0.6824(3) 0.9206(3) 0.55131(19) 0.0817(8) Uani 1 1 d . . . C1 C 1.4940(7) 0.6904(7) 0.6214(5) 0.139(3) Uani 1 1 d D . . H1B H 1.4594 0.7046 0.6835 0.209 Uiso 1 1 calc R . . H1C H 1.5576 0.7556 0.6318 0.209 Uiso 1 1 calc R . . H1D H 1.5322 0.6250 0.6064 0.209 Uiso 1 1 calc R . . C2 C 1.3883(8) 0.6683(9) 0.5308(6) 0.166(3) Uani 1 1 d D . . H2B H 1.3214 0.6067 0.5256 0.199 Uiso 1 1 calc R . . H2C H 1.3522 0.7358 0.5467 0.199 Uiso 1 1 calc R . . C3 C 1.4219(10) 0.6408(9) 0.4354(6) 0.184(4) Uani 1 1 d D . . H3B H 1.4624 0.5759 0.4219 0.221 Uiso 1 1 calc R . . H3C H 1.4861 0.7041 0.4404 0.221 Uiso 1 1 calc R . . C4 C 1.3149(8) 0.6115(6) 0.3385(5) 0.146(3) Uani 1 1 d D . . H4B H 1.3526 0.5917 0.2766 0.176 Uiso 1 1 calc R . . H4C H 1.2528 0.5451 0.3298 0.176 Uiso 1 1 calc R . . C5 C 1.2487(5) 0.7039(4) 0.3456(4) 0.0924(14) Uani 1 1 d D . . H5A H 1.3118 0.7736 0.3659 0.111 Uiso 1 1 calc R . . H5B H 1.1993 0.7151 0.4003 0.111 Uiso 1 1 calc R . . C6 C 1.1596(5) 0.6828(4) 0.2444(3) 0.0880(13) Uani 1 1 d D . . H6A H 1.2094 0.6802 0.1912 0.106 Uiso 1 1 calc R . . H6B H 1.1011 0.6097 0.2198 0.106 Uiso 1 1 calc R . . C7 C 1.0849(3) 0.7748(3) 0.2603(2) 0.0573(7) Uani 1 1 d D . . H7A H 1.0328 0.7742 0.3114 0.069 Uiso 1 1 calc R . . H7B H 1.1445 0.8478 0.2896 0.069 Uiso 1 1 calc R . . C8 C 1.0003(3) 0.7654(2) 0.1646(2) 0.0447(6) Uani 1 1 d . . . C9 C 0.9213(3) 0.7988(3) 0.0011(2) 0.0489(6) Uani 1 1 d . . . C10 C 0.8964(4) 0.8338(3) -0.0788(3) 0.0643(8) Uani 1 1 d . . . H10A H 0.9567 0.8860 -0.0883 0.077 Uiso 1 1 calc R . . C11 C 0.7770(4) 0.7871(4) -0.1445(3) 0.0785(11) Uani 1 1 d . . . H11A H 0.7561 0.8084 -0.1993 0.094 Uiso 1 1 calc R . . C12 C 0.6896(4) 0.7103(4) -0.1296(3) 0.0814(12) Uani 1 1 d . . . H12A H 0.6107 0.6794 -0.1753 0.098 Uiso 1 1 calc R . . C13 C 0.7160(3) 0.6772(3) -0.0475(3) 0.0638(9) Uani 1 1 d . . . H13A H 0.6551 0.6260 -0.0375 0.077 Uiso 1 1 calc R . . C14 C 0.8348(3) 0.7222(2) 0.0189(2) 0.0472(6) Uani 1 1 d . . . C15 C 0.8832(3) 0.7046(2) 0.1136(2) 0.0421(5) Uani 1 1 d . . . C16 C 0.8108(3) 0.6204(2) 0.1444(2) 0.0428(6) Uani 1 1 d . . . C17 C 0.7977(3) 0.4939(3) 0.0808(2) 0.0571(8) Uani 1 1 d . . . C18 C 0.7496(4) 0.4384(3) 0.1481(3) 0.0746(11) Uani 1 1 d . . . C19 C 0.6937(3) 0.5269(3) 0.2268(3) 0.0592(8) Uani 1 1 d . . . C20 C 0.7536(2) 0.6381(2) 0.2257(2) 0.0436(6) Uani 1 1 d . . . C21 C 0.7347(2) 0.7460(2) 0.3035(2) 0.0446(6) Uani 1 1 d . . . C22 C 0.6351(3) 0.8041(2) 0.2750(2) 0.0483(6) Uani 1 1 d . . . C23 C 0.5507(3) 0.7693(3) 0.1813(3) 0.0611(8) Uani 1 1 d . . . H23A H 0.5534 0.7031 0.1248 0.073 Uiso 1 1 calc R . . C24 C 0.4631(3) 0.8329(4) 0.1722(3) 0.0740(10) Uani 1 1 d . . . H24A H 0.4080 0.8112 0.1084 0.089 Uiso 1 1 calc R . . C25 C 0.4556(4) 0.9301(4) 0.2577(3) 0.0748(10) Uani 1 1 d . . . H25A H 0.3928 0.9704 0.2512 0.090 Uiso 1 1 calc R . . C26 C 0.5397(3) 0.9672(3) 0.3514(3) 0.0655(9) Uani 1 1 d . . . H26A H 0.5369 1.0334 0.4081 0.079 Uiso 1 1 calc R . . C27 C 0.6285(3) 0.9023(3) 0.3583(2) 0.0538(7) Uani 1 1 d . . . C28 C 0.7974(3) 0.7970(2) 0.4040(2) 0.0489(6) Uani 1 1 d . . . C29 C 0.9005(3) 0.7678(3) 0.4628(2) 0.0563(7) Uani 1 1 d D . . H29A H 0.9728 0.8320 0.4924 0.068 Uiso 1 1 calc R . . H29B H 0.9285 0.7038 0.4141 0.068 Uiso 1 1 calc R . . C30 C 0.8615(4) 0.7371(4) 0.5516(3) 0.0788(11) Uani 1 1 d D . . H30A H 0.8291 0.7989 0.5990 0.095 Uiso 1 1 calc R . . H30B H 0.7939 0.6692 0.5224 0.095 Uiso 1 1 calc R . . C31 C 0.9771(6) 0.7161(6) 0.6126(4) 0.121(2) Uani 1 1 d D . . H31A H 1.0197 0.6656 0.5635 0.146 Uiso 1 1 calc R . . H31B H 0.9472 0.6787 0.6557 0.146 Uiso 1 1 calc R . . C32 C 1.0758(6) 0.8310(6) 0.6846(5) 0.1147(18) Uani 1 1 d D . . H32A H 1.1136 0.8602 0.6388 0.138 Uiso 1 1 calc R . . H32B H 1.0272 0.8852 0.7221 0.138 Uiso 1 1 calc R . . C33 C 1.1818(9) 0.8321(7) 0.7627(5) 0.150(3) Uani 1 1 d D . . H33A H 1.2396 0.7886 0.7254 0.180 Uiso 1 1 calc R . . H33B H 1.1465 0.7927 0.8025 0.180 Uiso 1 1 calc R . . C34 C 1.2600(7) 0.9490(8) 0.8400(8) 0.155(3) Uani 1 1 d D . . H34A H 1.2997 0.9865 0.8005 0.186 Uiso 1 1 calc R . . H34B H 1.2015 0.9942 0.8741 0.186 Uiso 1 1 calc R . . C35 C 1.3544(12) 0.9507(9) 0.9167(8) 0.203(4) Uani 1 1 d D . . H35A H 1.3916 1.0282 0.9642 0.305 Uiso 1 1 calc R . . H35B H 1.4193 0.9148 0.8850 0.305 Uiso 1 1 calc R . . H35C H 1.3179 0.9102 0.9544 0.305 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 0.0466(4) 0.0474(4) 0.0524(4) 0.0227(3) 0.0057(3) -0.0005(3) S2 0.0513(4) 0.0540(4) 0.0459(4) -0.0012(3) 0.0105(3) 0.0093(3) F1 0.114(2) 0.0514(12) 0.160(3) 0.0140(14) 0.086(2) 0.0194(12) F2 0.177(3) 0.0570(13) 0.0544(12) 0.0017(10) -0.0113(15) -0.0084(15) F3 0.141(3) 0.110(2) 0.132(3) 0.068(2) 0.037(2) 0.053(2) F4 0.149(2) 0.0398(11) 0.1086(19) 0.0084(11) 0.0644(18) -0.0109(12) F5 0.181(3) 0.0751(16) 0.0730(15) 0.0385(13) 0.0370(17) -0.0089(17) F6 0.0665(14) 0.0719(15) 0.175(3) 0.0340(17) 0.0457(17) -0.0095(12) O1 0.0468(12) 0.0944(19) 0.0789(16) 0.0471(15) 0.0188(11) 0.0122(12) O2 0.0879(18) 0.0479(13) 0.0763(16) 0.0231(12) 0.0015(13) -0.0078(12) O3 0.0647(15) 0.0550(14) 0.0797(17) -0.0037(12) 0.0025(12) -0.0049(11) O4 0.0814(17) 0.104(2) 0.0522(13) 0.0129(13) 0.0284(12) 0.0363(16) C1 0.130(5) 0.190(7) 0.111(4) 0.084(5) -0.010(4) 0.039(5) C2 0.148(6) 0.248(10) 0.116(5) 0.087(6) 0.005(5) 0.066(7) C3 0.222(9) 0.240(10) 0.128(6) 0.085(7) 0.021(6) 0.149(9) C4 0.186(7) 0.140(6) 0.106(4) 0.040(4) -0.012(4) 0.079(5) C5 0.103(3) 0.103(3) 0.073(3) 0.038(2) -0.002(2) 0.037(3) C6 0.108(3) 0.079(3) 0.066(2) 0.024(2) -0.012(2) 0.028(2) C7 0.0581(17) 0.0663(19) 0.0394(14) 0.0187(13) 0.0024(12) 0.0040(14) C8 0.0508(14) 0.0400(13) 0.0388(12) 0.0130(10) 0.0087(11) 0.0051(11) C9 0.0495(15) 0.0512(15) 0.0474(14) 0.0228(12) 0.0078(12) 0.0082(12) C10 0.068(2) 0.071(2) 0.0618(19) 0.0382(17) 0.0105(16) 0.0091(16) C11 0.073(2) 0.103(3) 0.069(2) 0.053(2) 0.0003(18) 0.008(2) C12 0.067(2) 0.102(3) 0.069(2) 0.046(2) -0.0124(18) -0.005(2) C13 0.0519(17) 0.076(2) 0.0580(18) 0.0312(17) -0.0008(14) -0.0050(15) C14 0.0486(15) 0.0475(14) 0.0429(13) 0.0179(11) 0.0079(11) 0.0052(11) C15 0.0464(13) 0.0387(13) 0.0368(12) 0.0118(10) 0.0093(10) 0.0047(10) C16 0.0464(14) 0.0373(13) 0.0380(12) 0.0106(10) 0.0079(10) 0.0032(10) C17 0.0686(19) 0.0412(15) 0.0508(16) 0.0069(12) 0.0231(14) 0.0029(13) C18 0.101(3) 0.0398(16) 0.079(2) 0.0176(16) 0.038(2) 0.0046(17) C19 0.069(2) 0.0472(16) 0.0551(17) 0.0161(13) 0.0237(15) -0.0028(14) C20 0.0403(13) 0.0401(13) 0.0426(13) 0.0111(10) 0.0084(10) 0.0017(10) C21 0.0400(13) 0.0434(13) 0.0412(13) 0.0085(11) 0.0117(10) 0.0030(10) C22 0.0419(13) 0.0462(14) 0.0480(14) 0.0105(12) 0.0112(11) 0.0055(11) C23 0.0514(17) 0.0643(19) 0.0518(17) 0.0100(14) 0.0040(13) 0.0086(14) C24 0.0543(19) 0.084(3) 0.072(2) 0.024(2) -0.0005(16) 0.0151(18) C25 0.0555(19) 0.076(2) 0.091(3) 0.029(2) 0.0127(18) 0.0244(18) C26 0.0568(18) 0.0584(19) 0.073(2) 0.0141(16) 0.0187(16) 0.0192(15) C27 0.0460(15) 0.0501(16) 0.0545(16) 0.0093(13) 0.0130(12) 0.0087(12) C28 0.0443(14) 0.0496(15) 0.0415(13) 0.0080(11) 0.0119(11) 0.0030(11) C29 0.0512(16) 0.0652(19) 0.0482(15) 0.0183(14) 0.0122(12) 0.0109(14) C30 0.075(2) 0.104(3) 0.065(2) 0.043(2) 0.0181(18) 0.015(2) C31 0.148(5) 0.172(6) 0.096(4) 0.093(4) 0.049(4) 0.064(5) C32 0.105(4) 0.125(5) 0.111(4) 0.051(4) 0.019(3) 0.010(4) C33 0.258(10) 0.148(6) 0.082(4) 0.065(4) 0.057(5) 0.090(7) C34 0.102(5) 0.185(8) 0.197(9) 0.122(8) 0.001(5) -0.012(5) C35 0.236(11) 0.174(9) 0.178(9) 0.076(8) 0.023(9) -0.020(8) _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 O2 1.427(3) . ? S1 O1 1.432(3) . ? S1 C9 1.758(3) . ? S1 C8 1.777(3) . ? S2 O3 1.430(3) . ? S2 O4 1.432(3) . ? S2 C27 1.753(3) . ? S2 C28 1.791(3) . ? F1 C17 1.302(4) . ? F2 C17 1.365(4) . ? F3 C18 1.395(6) . ? F4 C18 1.296(4) . ? F5 C19 1.329(4) . ? F6 C19 1.337(4) . ? C1 C2 1.507(8) . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C1 H1D 0.9600 . ? C2 C3 1.365(10) . ? C2 H2B 0.9700 . ? C2 H2C 0.9700 . ? C3 C4 1.556(9) . ? C3 H3B 0.9700 . ? C3 H3C 0.9700 . ? C4 C5 1.461(7) . ? C4 H4B 0.9700 . ? C4 H4C 0.9700 . ? C5 C6 1.523(5) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 C7 1.498(5) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.484(4) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C15 1.335(4) . ? C9 C10 1.379(4) . ? C9 C14 1.381(4) . ? C10 C11 1.389(5) . ? C10 H10A 0.9300 . ? C11 C12 1.367(6) . ? C11 H11A 0.9300 . ? C12 C13 1.394(5) . ? C12 H12A 0.9300 . ? C13 C14 1.387(4) . ? C13 H13A 0.9300 . ? C14 C15 1.485(4) . ? C15 C16 1.483(4) . ? C16 C20 1.330(4) . ? C16 C17 1.515(4) . ? C17 C18 1.495(5) . ? C18 C19 1.519(5) . ? C19 C20 1.503(4) . ? C20 C21 1.472(4) . ? C21 C28 1.349(4) . ? C21 C22 1.497(4) . ? C22 C23 1.378(4) . ? C22 C27 1.383(4) . ? C23 C24 1.367(5) . ? C23 H23A 0.9300 . ? C24 C25 1.394(6) . ? C24 H24A 0.9300 . ? C25 C26 1.374(5) . ? C25 H25A 0.9300 . ? C26 C27 1.382(5) . ? C26 H26A 0.9300 . ? C28 C29 1.483(4) . ? C29 C30 1.542(5) . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C30 C31 1.542(7) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C31 C32 1.581(8) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 C33 1.479(8) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C33 C34 1.528(10) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C34 C35 1.381(10) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? 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 O2 S1 O1 117.52(17) . . ? O2 S1 C9 111.79(16) . . ? O1 S1 C9 111.19(15) . . ? O2 S1 C8 110.28(15) . . ? O1 S1 C8 110.02(14) . . ? C9 S1 C8 93.46(13) . . ? O3 S2 O4 117.64(17) . . ? O3 S2 C27 111.87(18) . . ? O4 S2 C27 110.54(16) . . ? O3 S2 C28 109.32(15) . . ? O4 S2 C28 111.06(17) . . ? C27 S2 C28 93.87(14) . . ? C2 C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C2 C1 H1D 109.5 . . ? H1B C1 H1D 109.5 . . ? H1C C1 H1D 109.5 . . ? C3 C2 C1 116.2(7) . . ? C3 C2 H2B 108.2 . . ? C1 C2 H2B 108.2 . . ? C3 C2 H2C 108.2 . . ? C1 C2 H2C 108.2 . . ? H2B C2 H2C 107.4 . . ? C2 C3 C4 118.2(8) . . ? C2 C3 H3B 107.8 . . ? C4 C3 H3B 107.8 . . ? C2 C3 H3C 107.8 . . ? C4 C3 H3C 107.8 . . ? H3B C3 H3C 107.1 . . ? C5 C4 C3 114.1(6) . . ? C5 C4 H4B 108.7 . . ? C3 C4 H4B 108.7 . . ? C5 C4 H4C 108.7 . . ? C3 C4 H4C 108.7 . . ? H4B C4 H4C 107.6 . . ? C4 C5 C6 114.0(4) . . ? C4 C5 H5A 108.8 . . ? C6 C5 H5A 108.8 . . ? C4 C5 H5B 108.7 . . ? C6 C5 H5B 108.8 . . ? H5A C5 H5B 107.6 . . ? C7 C6 C5 111.1(3) . . ? C7 C6 H6A 109.4 . . ? C5 C6 H6A 109.4 . . ? C7 C6 H6B 109.4 . . ? C5 C6 H6B 109.4 . . ? H6A C6 H6B 108.0 . . ? C8 C7 C6 115.2(3) . . ? C8 C7 H7A 108.5 . . ? C6 C7 H7A 108.5 . . ? C8 C7 H7B 108.5 . . ? C6 C7 H7B 108.5 . . ? H7A C7 H7B 107.5 . . ? C15 C8 C7 133.1(3) . . ? C15 C8 S1 109.8(2) . . ? C7 C8 S1 117.1(2) . . ? C10 C9 C14 123.9(3) . . ? C10 C9 S1 126.6(3) . . ? C14 C9 S1 109.4(2) . . ? C9 C10 C11 116.7(3) . . ? C9 C10 H10A 121.7 . . ? C11 C10 H10A 121.7 . . ? C12 C11 C10 120.9(3) . . ? C12 C11 H11A 119.6 . . ? C10 C11 H11A 119.6 . . ? C11 C12 C13 121.5(3) . . ? C11 C12 H12A 119.2 . . ? C13 C12 H12A 119.2 . . ? C14 C13 C12 118.7(3) . . ? C14 C13 H13A 120.6 . . ? C12 C13 H13A 120.6 . . ? C9 C14 C13 118.3(3) . . ? C9 C14 C15 112.8(2) . . ? C13 C14 C15 128.8(3) . . ? C8 C15 C16 122.9(2) . . ? C8 C15 C14 114.4(2) . . ? C16 C15 C14 122.5(2) . . ? C20 C16 C15 129.3(2) . . ? C20 C16 C17 110.6(2) . . ? C15 C16 C17 120.1(2) . . ? F1 C17 F2 105.4(3) . . ? F1 C17 C18 114.8(3) . . ? F2 C17 C18 107.5(3) . . ? F1 C17 C16 113.3(3) . . ? F2 C17 C16 111.0(3) . . ? C18 C17 C16 104.8(2) . . ? F4 C18 F3 103.9(3) . . ? F4 C18 C17 118.6(3) . . ? F3 C18 C17 106.3(3) . . ? F4 C18 C19 115.4(3) . . ? F3 C18 C19 106.5(3) . . ? C17 C18 C19 105.2(3) . . ? F5 C19 F6 105.6(3) . . ? F5 C19 C20 113.9(3) . . ? F6 C19 C20 111.4(3) . . ? F5 C19 C18 111.3(3) . . ? F6 C19 C18 110.3(3) . . ? C20 C19 C18 104.5(2) . . ? C16 C20 C21 129.3(3) . . ? C16 C20 C19 110.7(2) . . ? C21 C20 C19 119.7(2) . . ? C28 C21 C20 124.8(3) . . ? C28 C21 C22 114.9(2) . . ? C20 C21 C22 120.2(2) . . ? C23 C22 C27 119.2(3) . . ? C23 C22 C21 128.5(3) . . ? C27 C22 C21 112.3(3) . . ? C24 C23 C22 119.6(3) . . ? C24 C23 H23A 120.2 . . ? C22 C23 H23A 120.2 . . ? C23 C24 C25 120.5(4) . . ? C23 C24 H24A 119.8 . . ? C25 C24 H24A 119.8 . . ? C26 C25 C24 121.0(3) . . ? C26 C25 H25A 119.5 . . ? C24 C25 H25A 119.5 . . ? C25 C26 C27 117.4(3) . . ? C25 C26 H26A 121.3 . . ? C27 C26 H26A 121.3 . . ? C22 C27 C26 122.4(3) . . ? C22 C27 S2 110.1(2) . . ? C26 C27 S2 127.5(3) . . ? C21 C28 C29 131.8(3) . . ? C21 C28 S2 108.8(2) . . ? C29 C28 S2 119.3(2) . . ? C28 C29 C30 114.3(3) . . ? C28 C29 H29A 108.7 . . ? C30 C29 H29A 108.7 . . ? C28 C29 H29B 108.7 . . ? C30 C29 H29B 108.7 . . ? H29A C29 H29B 107.6 . . ? C31 C30 C29 110.5(3) . . ? C31 C30 H30A 109.6 . . ? C29 C30 H30A 109.6 . . ? C31 C30 H30B 109.6 . . ? C29 C30 H30B 109.6 . . ? H30A C30 H30B 108.1 . . ? C30 C31 C32 111.8(5) . . ? C30 C31 H31A 109.3 . . ? C32 C31 H31A 109.3 . . ? C30 C31 H31B 109.3 . . ? C32 C31 H31B 109.3 . . ? H31A C31 H31B 107.9 . . ? C33 C32 C31 120.3(6) . . ? C33 C32 H32A 107.2 . . ? C31 C32 H32A 107.2 . . ? C33 C32 H32B 107.2 . . ? C31 C32 H32B 107.2 . . ? H32A C32 H32B 106.9 . . ? C32 C33 C34 116.7(6) . . ? C32 C33 H33A 108.1 . . ? C34 C33 H33A 108.1 . . ? C32 C33 H33B 108.1 . . ? C34 C33 H33B 108.1 . . ? H33A C33 H33B 107.3 . . ? C35 C34 C33 116.8(8) . . ? C35 C34 H34A 108.1 . . ? C33 C34 H34A 108.1 . . ? C35 C34 H34B 108.1 . . ? C33 C34 H34B 108.1 . . ? H34A C34 H34B 107.3 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 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 C1 C2 C3 C4 177.1(8) . . . . ? C2 C3 C4 C5 60.2(13) . . . . ? C3 C4 C5 C6 170.6(7) . . . . ? C4 C5 C6 C7 174.1(6) . . . . ? C5 C6 C7 C8 176.8(4) . . . . ? C6 C7 C8 C15 82.0(5) . . . . ? C6 C7 C8 S1 -95.9(4) . . . . ? O2 S1 C8 C15 117.0(2) . . . . ? O1 S1 C8 C15 -111.7(2) . . . . ? C9 S1 C8 C15 2.3(2) . . . . ? O2 S1 C8 C7 -64.5(3) . . . . ? O1 S1 C8 C7 66.7(3) . . . . ? C9 S1 C8 C7 -179.3(2) . . . . ? O2 S1 C9 C10 62.5(4) . . . . ? O1 S1 C9 C10 -71.0(3) . . . . ? C8 S1 C9 C10 176.0(3) . . . . ? O2 S1 C9 C14 -115.6(2) . . . . ? O1 S1 C9 C14 110.9(2) . . . . ? C8 S1 C9 C14 -2.1(2) . . . . ? C14 C9 C10 C11 -0.5(6) . . . . ? S1 C9 C10 C11 -178.4(3) . . . . ? C9 C10 C11 C12 -0.1(6) . . . . ? C10 C11 C12 C13 1.0(7) . . . . ? C11 C12 C13 C14 -1.2(7) . . . . ? C10 C9 C14 C13 0.3(5) . . . . ? S1 C9 C14 C13 178.5(3) . . . . ? C10 C9 C14 C15 -176.7(3) . . . . ? S1 C9 C14 C15 1.5(3) . . . . ? C12 C13 C14 C9 0.6(5) . . . . ? C12 C13 C14 C15 177.0(4) . . . . ? C7 C8 C15 C16 -3.9(5) . . . . ? S1 C8 C15 C16 174.1(2) . . . . ? C7 C8 C15 C14 -179.9(3) . . . . ? S1 C8 C15 C14 -1.8(3) . . . . ? C9 C14 C15 C8 0.2(4) . . . . ? C13 C14 C15 C8 -176.3(3) . . . . ? C9 C14 C15 C16 -175.8(3) . . . . ? C13 C14 C15 C16 7.7(5) . . . . ? C8 C15 C16 C20 73.4(4) . . . . ? C14 C15 C16 C20 -111.0(3) . . . . ? C8 C15 C16 C17 -104.7(3) . . . . ? C14 C15 C16 C17 70.9(4) . . . . ? C20 C16 C17 F1 -138.0(3) . . . . ? C15 C16 C17 F1 40.4(4) . . . . ? C20 C16 C17 F2 103.7(3) . . . . ? C15 C16 C17 F2 -77.9(3) . . . . ? C20 C16 C17 C18 -12.1(4) . . . . ? C15 C16 C17 C18 166.3(3) . . . . ? F1 C17 C18 F4 -84.8(5) . . . . ? F2 C17 C18 F4 32.1(5) . . . . ? C16 C17 C18 F4 150.3(4) . . . . ? F1 C17 C18 F3 31.6(4) . . . . ? F2 C17 C18 F3 148.5(3) . . . . ? C16 C17 C18 F3 -93.4(3) . . . . ? F1 C17 C18 C19 144.3(3) . . . . ? F2 C17 C18 C19 -98.8(3) . . . . ? C16 C17 C18 C19 19.3(4) . . . . ? F4 C18 C19 F5 84.2(5) . . . . ? F3 C18 C19 F5 -30.5(4) . . . . ? C17 C18 C19 F5 -143.0(3) . . . . ? F4 C18 C19 F6 -32.6(5) . . . . ? F3 C18 C19 F6 -147.3(3) . . . . ? C17 C18 C19 F6 100.1(4) . . . . ? F4 C18 C19 C20 -152.5(4) . . . . ? F3 C18 C19 C20 92.8(3) . . . . ? C17 C18 C19 C20 -19.7(4) . . . . ? C15 C16 C20 C21 6.4(5) . . . . ? C17 C16 C20 C21 -175.3(3) . . . . ? C15 C16 C20 C19 -178.9(3) . . . . ? C17 C16 C20 C19 -0.7(4) . . . . ? F5 C19 C20 C16 134.6(3) . . . . ? F6 C19 C20 C16 -106.2(3) . . . . ? C18 C19 C20 C16 12.9(4) . . . . ? F5 C19 C20 C21 -50.2(4) . . . . ? F6 C19 C20 C21 69.1(4) . . . . ? C18 C19 C20 C21 -171.8(3) . . . . ? C16 C20 C21 C28 -107.8(4) . . . . ? C19 C20 C21 C28 77.9(4) . . . . ? C16 C20 C21 C22 75.6(4) . . . . ? C19 C20 C21 C22 -98.6(3) . . . . ? C28 C21 C22 C23 -175.6(3) . . . . ? C20 C21 C22 C23 1.2(5) . . . . ? C28 C21 C22 C27 1.5(4) . . . . ? C20 C21 C22 C27 178.4(3) . . . . ? C27 C22 C23 C24 0.6(5) . . . . ? C21 C22 C23 C24 177.6(3) . . . . ? C22 C23 C24 C25 -2.2(6) . . . . ? C23 C24 C25 C26 3.1(7) . . . . ? C24 C25 C26 C27 -2.1(6) . . . . ? C23 C22 C27 C26 0.3(5) . . . . ? C21 C22 C27 C26 -177.1(3) . . . . ? C23 C22 C27 S2 178.7(2) . . . . ? C21 C22 C27 S2 1.2(3) . . . . ? C25 C26 C27 C22 0.5(5) . . . . ? C25 C26 C27 S2 -177.6(3) . . . . ? O3 S2 C27 C22 110.0(3) . . . . ? O4 S2 C27 C22 -116.9(3) . . . . ? C28 S2 C27 C22 -2.7(2) . . . . ? O3 S2 C27 C26 -71.8(4) . . . . ? O4 S2 C27 C26 61.4(4) . . . . ? C28 S2 C27 C26 175.6(3) . . . . ? C20 C21 C28 C29 3.3(5) . . . . ? C22 C21 C28 C29 180.0(3) . . . . ? C20 C21 C28 S2 179.9(2) . . . . ? C22 C21 C28 S2 -3.4(3) . . . . ? O3 S2 C28 C21 -111.3(2) . . . . ? O4 S2 C28 C21 117.2(2) . . . . ? C27 S2 C28 C21 3.5(2) . . . . ? O3 S2 C28 C29 65.8(3) . . . . ? O4 S2 C28 C29 -65.6(3) . . . . ? C27 S2 C28 C29 -179.4(2) . . . . ? C21 C28 C29 C30 -115.5(4) . . . . ? S2 C28 C29 C30 68.2(4) . . . . ? C28 C29 C30 C31 -176.2(4) . . . . ? C29 C30 C31 C32 73.3(5) . . . . ? C30 C31 C32 C33 169.7(5) . . . . ? C31 C32 C33 C34 -170.9(7) . . . . ? C32 C33 C34 C35 176.4(8) . . . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 28.36 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 1.232 _refine_diff_density_min -0.495 _refine_diff_density_rms 0.071