#=============================================================================== data_global #=============================================================================== _audit_creation_date 21-06-02 # 1. SUBMISSION DETAILS _publ_contact_author_name # Name of author for correspondance ; ; _publ_contact_author_address # Address of author for correspondance ; ; _publ_contact_author_phone 'xxxxxxxxxx' _publ_contact_author_fax 'xxxxxxxxxx' _publ_contact_author_email xxx@xx.xx.xx _publ_requested_journal 'Acta Crystallographica C' _publ_contact_letter ; Please consider this CIF submission for publication as a new structure paper in Acta Crystallographica Section C. The figures, chemical structure diagram (scheme), Transfert of Copyright Agreement form and structure factors will be sent on receipt of your acknowledgement letter ; _publ_requested_category FM #=============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'Dupont Karl' #<--'Last name, first name' ; Research School of Chemistry National Laboratory Ouchnock Islandia ; # 4. TEXT _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; Burla, M.C., Camalli, M., Cascarano, G.,Giacovazzo, C., Polidori, G., Spagna, R. &Viterbo, D. (1989). SIR. J. Appl. Cryst. 22, 389-393. OpenMoleN, Interactive Intelligent Structure solution (1997) Nonius B.V., Delft, The Netherlands. KappaCCD Operation Manual (1997), Nonius B.V., Delft, The Nederlands. Otwinowski, Z. & Minor, W. (1997), Methods in Enzymology, 276, 307-326. Walker, N. & Stuart, D. (1983). Acta Cryst., A39, 158-166. ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #=============================================================================== # If more than one structure is reported, sections 5-10 should be filled in # per structure. For each data set, replace the ? in the data_? line below # by a unique identifier. data_st1175 #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 'C51 H35 F6 N7 O8 S2 Zn' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C51 H35 F6 N7 O8 S2 Zn' _chemical_formula_weight 1117.38 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0.002 0.002 International_Tables_Vol_IV_Table_2.3.1 H ? 0.000 0.000 International_Tables_Vol_IV_Table_2.3.1 F ? 0.014 0.010 International_Tables_Vol_IV_Table_2.3.1 N ? 0.004 0.003 International_Tables_Vol_IV_Table_2.3.1 O ? 0.008 0.006 International_Tables_Vol_IV_Table_2.3.1 S ? 0.110 0.124 International_Tables_Vol_IV_Table_2.3.1 Zn ? 0.222 1.431 International_Tables_Vol_IV_Table_2.3.1 #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_space_group_name_Hall '-P 2ab 2ac' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 1/2-x,1/2-y,+z -x,1/2+y,1/2-z 1/2+x,-y,1/2-z -x,-y,-z 1/2+x,1/2+y,-z +x,1/2-y,1/2+z 1/2-x,+y,1/2+z _cell_length_a 13.2654(2) _cell_length_b 18.7260(3) _cell_length_c 19.6692(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4886.0(1) _cell_formula_units_Z 4 _cell_measurement_temperature 173 _cell_measurement_reflns_used 14000 _cell_measurement_theta_min 1.4 _cell_measurement_theta_max 30.0 _cell_special_details ; Cell parameters refined using Scalepack part of DENZO Z. Otwinowski, W. Minor, 1997 ; _exptl_crystal_description prism _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.52 _exptl_crystal_density_method 'none' _exptl_crystal_F_000 2280 _exptl_absorpt_coefficient_mu 0.674 _exptl_absorpt_correction_type refdelf_(Walker_&_Stuart,_1983) _exptl_absorpt_correction_T_min 0.893 _exptl_absorpt_correction_T_max 0.935 #=============================================================================== # 7. EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 173 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type Mo-K\a _diffrn_source xray_tube _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method '\p scans' _diffrn_measurement_details ; 14000 reflections were collected using program Collect ("Collect" Data collection software, Nonius B.V., 1998) The conditions were as follow : crystal to detector distance = 36. mm. Scan angle = 2.0 deg 1 scans of 90 sec per frame. Data collection was divided into 2 set(s) with the following starting angles and number of frames : Set 1 Theta = 8.80 Omega = 0.00 Kappa = 0.00 122 frames Set 2 Theta = -8.80 Kappa = 165.00 Phi = 0.00 26 frames Friedel pairs were averaged. Internal R = 0.07 ; _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 14000 _diffrn_reflns_av_R_equivalents 0.070 _diffrn_reflns_av_sigmaI/netI 0.333 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.5 _diffrn_reflns_theta_max 30.02 _reflns_number_total 7817 _reflns_number_gt 4005 _reflns_threshold_expression >3.0\s(I) _computing_structure_solution Direct_methods_(SIR,_Burla_et_al.,_1989) _computing_structure_refinement LSFM_OpenMoleN_(_1997) _computing_molecular_graphics ? _computing_publication_material CIFGEN_IN_OpenMoleN_(_1997) #=============================================================================== # 8. REFINEMENT DATA _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_expression ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 4005 _refine_ls_number_parameters 340 _refine_ls_number_restraints 12 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.095 _refine_ls_R_factor_gt 0.033 _refine_ls_wR_factor_all 0.516 _refine_ls_wR_factor_ref 0.056 _refine_ls_goodness_of_fit_all 1.251 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_shift/su_max 0.014 _refine_ls_shift/esd_mean 0.003 _refine_diff_density_max 0.368 _refine_diff_density_min -0.150 #=============================================================================== # 9. ATOMIC COORDINATES AND THERMAL PARAMETERS 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 ZN Zn 0.7500 0.2500 0.46547(2) 0.0224(2) Uani 1 2 d S . . N1 N 0.8535(1) 0.1656(1) 0.4867(1) 0.036(1) Uani 1 1 d . . . C1 C 0.8877(2) 0.1263(1) 0.5244(1) 0.033(1) Uani 1 1 d . . . C2 C 0.9298(2) 0.0770(2) 0.5742(1) 0.048(1) Uani 1 1 d . . . N2 N 0.7500 0.2500 0.3535(1) 0.023(1) Uani 1 2 d S . . C3 C 0.6895(2) 0.2050(1) 0.3195(1) 0.023(1) Uani 1 1 d . . . C4 C 0.6879(2) 0.2038(1) 0.2488(1) 0.026(1) Uani 1 1 d . . . C5 C 0.7500 0.2500 0.2134(1) 0.027(1) Uani 1 2 d S . . C6 C 0.6269(1) 0.1600(1) 0.3642(1) 0.023(1) Uani 1 1 d . . . C7 C 0.5640(2) 0.1059(1) 0.3411(1) 0.032(1) Uani 1 1 d . . . C8 C 0.5071(2) 0.0685(1) 0.3878(1) 0.037(1) Uani 1 1 d . . . C9 C 0.5124(2) 0.0858(1) 0.4559(1) 0.030(1) Uani 1 1 d . . . C10 C 0.5765(2) 0.1398(1) 0.4755(1) 0.024(1) Uani 1 1 d . . . N3 N 0.6337(1) 0.17574(9) 0.43073(8) 0.0221(8) Uani 1 1 d . . . C11 C 0.5931(2) 0.1638(1) 0.5476(1) 0.024(1) Uani 1 1 d . . . O1 O 0.6674(1) 0.20052(8) 0.56161(8) 0.0294(8) Uani 1 1 d . . . N4 N 0.5241(1) 0.1426(1) 0.59276(9) 0.0264(9) Uani 1 1 d . . . C12 C 0.5281(2) 0.1553(1) 0.6647(1) 0.026(1) Uani 1 1 d . . . C13 C 0.5898(2) 0.1114(1) 0.7048(1) 0.027(1) Uani 1 1 d . . . C14 C 0.6607(2) 0.0620(1) 0.6777(1) 0.032(1) Uani 1 1 d . . . C15 C 0.7162(2) 0.0191(1) 0.7192(1) 0.037(1) Uani 1 1 d . . . C16 C 0.7047(2) 0.0219(1) 0.7906(1) 0.042(1) Uani 1 1 d . . . C17 C 0.6395(2) 0.0695(1) 0.8189(1) 0.037(1) Uani 1 1 d . . . C18 C 0.5809(2) 0.1170(1) 0.7778(1) 0.030(1) Uani 1 1 d . . . C19 C 0.5162(2) 0.1670(1) 0.8059(1) 0.033(1) Uani 1 1 d . . . C20 C 0.4595(2) 0.2136(1) 0.7658(1) 0.032(1) Uani 1 1 d . . . C21 C 0.3966(2) 0.2677(1) 0.7937(1) 0.047(1) Uani 1 1 d . . . C22 C 0.3454(2) 0.3138(2) 0.7533(2) 0.054(2) Uani 1 1 d . . . C23 C 0.3514(2) 0.3083(1) 0.6824(2) 0.052(2) Uani 1 1 d . . . C24 C 0.4080(2) 0.2565(1) 0.6527(1) 0.040(1) Uani 1 1 d . . . C25 C 0.4652(2) 0.2077(1) 0.6925(1) 0.030(1) Uani 1 1 d . . . S S 0.25259(4) 0.05509(3) 0.51927(3) 0.0297(3) Uani 1 1 d . . . O2 O 0.2982(1) 0.00642(9) 0.47230(9) 0.042(1) Uani 1 1 d . . . O3 O 0.3219(1) 0.0866(1) 0.56713(9) 0.044(1) Uani 1 1 d . . . O4 O 0.1592(1) 0.0323(1) 0.54792(9) 0.044(1) Uani 1 1 d . . . C26 C 0.2150(3) 0.1299(2) 0.4655(1) 0.054(2) Uani 1 1 d . . . F1 F 0.1649(2) 0.17849(9) 0.4993(1) 0.090(1) Uani 1 1 d . . . F2 F 0.2939(2) 0.1613(1) 0.4374(1) 0.092(1) Uani 1 1 d . . . F3 F 0.1548(2) 0.1070(1) 0.4155(1) 0.097(1) Uani 1 1 d . . . H1 H 0.9736 0.0444 0.5520 0.0629 Uiso 1 1 d . . . H2 H 0.9664 0.1031 0.6074 0.0629 Uiso 1 1 d . . . H3 H 0.8767 0.0514 0.5956 0.0629 Uiso 1 1 d . . . H4 H 0.6448 0.1717 0.2252 0.0358 Uiso 1 1 d . . . H5 H 0.7500 0.2500 0.1651 0.0387 Uiso 1 2 d S . . H6 H 0.5603 0.0948 0.2940 0.0430 Uiso 1 1 d . . . H7 H 0.4644 0.0309 0.3731 0.0481 Uiso 1 1 d . . . H8 H 0.4727 0.0610 0.4885 0.0391 Uiso 1 1 d . . . H9 H 0.6694 0.0588 0.6299 0.0418 Uiso 1 1 d . . . H10 H 0.7634 -0.0132 0.6999 0.0491 Uiso 1 1 d . . . H11 H 0.7424 -0.0094 0.8188 0.0560 Uiso 1 1 d . . . H12 H 0.6327 0.0712 0.8669 0.0511 Uiso 1 1 d . . . H13 H 0.5101 0.1696 0.8540 0.0459 Uiso 1 1 d . . . H14 H 0.3904 0.2716 0.8417 0.0611 Uiso 1 1 d . . . H15 H 0.3051 0.3501 0.7732 0.0707 Uiso 1 1 d . . . H16 H 0.3154 0.3412 0.6548 0.0681 Uiso 1 1 d . . . H17 H 0.4095 0.2529 0.6045 0.0517 Uiso 1 1 d . . . H18 H 0.4676 0.1169 0.5759 0.0361 Uiso 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol ZN 0.0253(2) 0.0311(2) 0.0143(1) -0.0071(2) 0.0000 0.0000 Zn N1 0.034(1) 0.040(1) 0.035(1) -0.0009(9) -0.005(1) 0.002(1) N C1 0.026(1) 0.039(1) 0.033(1) -0.002(1) 0.002(1) -0.006(1) C C2 0.043(1) 0.054(1) 0.047(2) 0.004(1) -0.008(1) 0.007(1) C N2 0.028(1) 0.031(1) 0.014(1) -0.001(1) 0.0000 0.0000 N C3 0.024(1) 0.033(1) 0.0155(9) 0.0023(9) -0.0021(9) -0.0018(9) C C4 0.031(1) 0.035(1) 0.017(1) 0.006(1) -0.004(1) -0.0051(9) C C5 0.036(2) 0.040(2) 0.013(1) 0.013(2) 0.0000 0.0000 C C6 0.023(1) 0.032(1) 0.0179(9) -0.0006(9) -0.0024(9) -0.0037(9) C C7 0.035(1) 0.044(1) 0.020(1) -0.007(1) -0.003(1) -0.009(1) C C8 0.035(1) 0.041(1) 0.035(1) -0.013(1) -0.001(1) -0.012(1) C C9 0.028(1) 0.036(1) 0.026(1) -0.007(1) 0.000(1) 0.000(1) C C10 0.022(1) 0.030(1) 0.020(1) -0.0026(9) -0.0025(9) -0.0001(9) C N3 0.0238(8) 0.0282(8) 0.0160(8) -0.0029(7) -0.0013(7) 0.0004(7) N C11 0.025(1) 0.030(1) 0.0182(9) -0.0045(9) -0.0011(9) 0.0052(9) C O1 0.0315(8) 0.0425(8) 0.0189(7) -0.0169(7) -0.0004(7) -0.0002(7) O N4 0.0270(9) 0.0389(9) 0.0174(8) -0.0137(8) -0.0021(7) 0.0005(8) N C12 0.027(1) 0.035(1) 0.019(1) -0.0131(9) -0.0001(9) 0.0027(9) C C13 0.031(1) 0.031(1) 0.020(1) -0.0112(9) 0.001(1) -0.0004(9) C C14 0.037(1) 0.034(1) 0.025(1) -0.010(1) -0.002(1) -0.002(1) C C15 0.045(1) 0.032(1) 0.036(1) -0.002(1) -0.003(1) -0.004(1) C C16 0.055(1) 0.037(1) 0.037(1) -0.003(1) -0.011(1) 0.008(1) C C17 0.056(2) 0.039(1) 0.023(1) -0.010(1) -0.004(1) 0.005(1) C C18 0.036(1) 0.034(1) 0.021(1) -0.012(1) -0.001(1) 0.004(1) C C19 0.042(1) 0.044(1) 0.020(1) -0.012(1) 0.007(1) -0.000(1) C C20 0.032(1) 0.040(1) 0.026(1) -0.011(1) 0.005(1) -0.003(1) C C21 0.045(1) 0.051(1) 0.046(2) -0.005(1) 0.010(1) -0.013(1) C C22 0.049(2) 0.051(1) 0.063(2) 0.007(1) 0.006(2) -0.011(1) C C23 0.046(2) 0.050(1) 0.061(2) 0.004(1) -0.007(2) 0.002(1) C C24 0.037(1) 0.046(1) 0.036(1) -0.005(1) -0.003(1) 0.004(1) C C25 0.027(1) 0.036(1) 0.028(1) -0.008(1) 0.001(1) 0.002(1) C S 0.0274(3) 0.0380(3) 0.0252(3) -0.0033(2) 0.0026(3) 0.0010(2) S O2 0.042(1) 0.0430(9) 0.042(1) -0.0002(9) 0.0025(9) -0.0116(8) O O3 0.0376(9) 0.067(1) 0.0338(9) -0.0127(9) 0.0020(8) -0.0119(9) O O4 0.0312(8) 0.064(1) 0.044(1) -0.0091(8) 0.0062(8) 0.0137(9) O C26 0.063(2) 0.052(2) 0.048(2) 0.013(2) 0.015(1) 0.011(1) C F1 0.115(1) 0.062(1) 0.105(2) 0.042(1) 0.040(1) 0.018(1) F F2 0.101(1) 0.075(1) 0.101(1) 0.004(1) 0.048(1) 0.0487(9) F F3 0.112(2) 0.118(1) 0.069(1) 0.029(1) -0.037(1) 0.024(1) F # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ZN N1 2.134(2) . . ? ZN N1 2.134(2) . 2_655 ? ZN N3 2.187(2) . . ? ZN N3 2.187(2) . 2_655 ? N1 C1 1.139(3) . . ? C1 C2 1.457(4) . . ? N2 C3 1.342(2) . . ? N2 C3 1.342(2) . 2_655 ? C3 C4 1.390(3) . . ? C3 C6 1.474(3) . . ? C4 C5 1.383(3) . . ? C4 C5 1.383(3) . 2_655 ? C6 C7 1.389(3) . . ? C6 N3 1.344(3) . . ? C7 C8 1.380(4) . . ? C8 C9 1.381(3) . . ? C9 C10 1.377(3) . . ? C10 N3 1.342(3) . . ? C10 C11 1.503(3) . . ? C11 O1 1.232(3) . . ? C11 N4 1.337(3) . . ? N4 C12 1.435(3) . . ? C12 C13 1.402(3) . . ? C12 C25 1.400(3) . . ? C13 C14 1.423(3) . . ? C13 C18 1.445(3) . . ? C14 C15 1.360(4) . . ? C15 C16 1.413(4) . . ? C16 C17 1.360(4) . . ? C17 C18 1.431(4) . . ? C18 C19 1.386(4) . . ? C19 C20 1.397(4) . . ? C20 C21 1.422(4) . . ? C20 C25 1.448(3) . . ? C21 C22 1.356(4) . . ? C22 C23 1.399(5) . . ? C23 C24 1.359(4) . . ? C24 C25 1.423(4) . . ? S O2 1.432(2) . . ? S O3 1.442(2) . . ? S O4 1.426(2) . . ? S C26 1.826(3) . . ? C26 F1 1.308(3) . . ? C26 F2 1.321(4) . . ? C26 F3 1.338(4) . . ? F1 F2 2.123(3) . . ? F1 F3 2.127(4) . . ? F2 F3 2.151(4) . . ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 ZN N1 157.4(1) . . 2_655 ? N1 ZN N3 92.55(7) . . . ? N1 ZN N3 94.46(7) . . 2_655 ? N1 ZN N3 94.46(7) 2_655 . . ? N1 ZN N3 92.55(7) 2_655 . 2_655 ? N3 ZN N3 143.6(1) . . 2_655 ? ZN N1 C1 149.5(2) . . . ? N1 C1 C2 178.4(3) . . . ? C3 N2 C3 120.1(3) . . 2_655 ? N2 C3 C4 121.2(2) . . . ? N2 C3 C6 113.4(2) . . . ? C4 C3 C6 125.3(2) . . . ? C3 C4 C5 118.9(2) . . . ? C4 C5 C4 119.5(3) . . 2_655 ? C3 C6 C7 124.1(2) . . . ? C3 C6 N3 114.7(2) . . . ? C7 C6 N3 121.2(2) . . . ? C6 C7 C8 118.8(2) . . . ? C7 C8 C9 120.0(2) . . . ? C8 C9 C10 118.4(2) . . . ? C9 C10 N3 122.2(2) . . . ? C9 C10 C11 125.0(2) . . . ? N3 C10 C11 112.7(2) . . . ? ZN N3 C6 119.4(1) . . . ? ZN N3 C10 120.8(1) . . . ? C6 N3 C10 119.4(2) . . . ? C10 C11 O1 119.6(2) . . . ? C10 C11 N4 115.9(2) . . . ? O1 C11 N4 124.4(2) . . . ? C11 N4 C12 125.4(2) . . . ? N4 C12 C13 118.6(2) . . . ? N4 C12 C25 118.6(2) . . . ? C13 C12 C25 122.6(2) . . . ? C12 C13 C14 123.8(2) . . . ? C12 C13 C18 118.0(2) . . . ? C14 C13 C18 118.2(2) . . . ? C13 C14 C15 121.1(2) . . . ? C14 C15 C16 121.0(3) . . . ? C15 C16 C17 119.9(3) . . . ? C16 C17 C18 121.4(2) . . . ? C13 C18 C17 118.2(2) . . . ? C13 C18 C19 119.7(2) . . . ? C17 C18 C19 122.1(2) . . . ? C18 C19 C20 122.0(2) . . . ? C19 C20 C21 122.8(2) . . . ? C19 C20 C25 119.2(2) . . . ? C21 C20 C25 118.0(3) . . . ? C20 C21 C22 121.4(3) . . . ? C21 C22 C23 120.6(3) . . . ? C22 C23 C24 120.9(3) . . . ? C23 C24 C25 121.1(3) . . . ? C12 C25 C20 118.3(2) . . . ? C12 C25 C24 123.6(2) . . . ? C20 C25 C24 118.1(2) . . . ? O2 S O3 114.3(1) . . . ? O2 S O4 115.6(1) . . . ? O2 S C26 103.3(1) . . . ? O3 S O4 114.7(1) . . . ? O3 S C26 103.8(2) . . . ? O4 S C26 102.8(1) . . . ?