#------------------------------------------------------------------------------ #$Date: 2016-08-07 11:29:25 +0300 (Sun, 07 Aug 2016) $ #$Revision: 185245 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/49/7224992.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7224992 loop_ _publ_author_name 'Le Gal, Yann' 'Rajkumar, Mangaiyarkarasi' 'Vacher, Antoine' 'Dorcet, Vincent' 'Roisnel, Thierry' 'Fourmigu\'e, Marc' 'Barri\`ere, Fr\'ed\'eric' 'Guizouarn, Thierry' 'Lorcy, Dominique' _publ_section_title ; A sulfur-rich \p-electron acceptor derived from 5,5′-bithiazolidinylidene: charge-transfer complex vs. charge-transfer salt ; _journal_issue 21 _journal_name_full CrystEngComm _journal_page_first 3925 _journal_paper_doi 10.1039/C6CE00772D _journal_volume 18 _journal_year 2016 _chemical_compound_source 'synthesis as described' _chemical_formula_moiety 'C26 H22 N6 S8' _chemical_formula_sum 'C26 H22 N6 S8' _chemical_formula_weight 674.98 _chemical_name_systematic ; ? ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4 _audit_creation_date 2015-03-30T09:42:18-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_update_record ; 2016-03-31 deposited with the CCDC. 2016-04-22 downloaded from the CCDC. ; _cell_angle_alpha 102.719(8) _cell_angle_beta 101.011(7) _cell_angle_gamma 91.481(7) _cell_formula_units_Z 1 _cell_length_a 7.2959(11) _cell_length_b 8.7231(12) _cell_length_c 12.7388(18) _cell_measurement_reflns_used 3999 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.16 _cell_measurement_theta_min 2.4 _cell_measurement_wavelength 0.71073 _cell_volume 774.3(2) _computing_cell_refinement 'Bruker APEX2 (Bruker, 2006)' _computing_data_collection 'Bruker APEX2 (Bruker, 2006)' _computing_data_reduction 'Bruker APEX2 (Bruker, 2006)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material ; WinGX publication routines (Farrugia, 2012), CRYSCALc (T. Roisnel, local program, 2014) ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.975 _diffrn_measured_fraction_theta_max 0.967 _diffrn_measurement_device_type 'APEXII, Bruker-AXS' _diffrn_measurement_method 'CCD rotation images, thin slices' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0368 _diffrn_reflns_av_unetI/netI 0.0384 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 12634 _diffrn_reflns_theta_full 25 _diffrn_reflns_theta_max 27.47 _diffrn_reflns_theta_min 3 _exptl_absorpt_coefficient_mu 0.605 _exptl_absorpt_correction_T_max 0.959 _exptl_absorpt_correction_T_min 0.838 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA] ; _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.447 _exptl_crystal_density_method 'not measured' _exptl_crystal_description stick _exptl_crystal_F_000 348 _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.07 _refine_diff_density_max 0.399 _refine_diff_density_min -0.359 _refine_diff_density_rms 0.047 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 184 _refine_ls_number_reflns 3442 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.065 _refine_ls_R_factor_all 0.0685 _refine_ls_R_factor_gt 0.0417 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+0.2141P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1016 _refine_ls_wR_factor_ref 0.114 _reflns_number_gt 2363 _reflns_number_total 3442 _reflns_threshold_expression >2sigma(I) _iucr_refine_instructions_details ; .res SHELXL file: MR30amb.res ................................................................. TITL import in P -1 CELL 0.71073 7.2959 8.7231 12.7388 102.719 101.011 91.481 ZERR 2.00 0.0011 0.0012 0.0018 0.008 0.007 0.007 LATT 1 SFAC C H N S UNIT 26 22 6 8 MERG 2 FMAP 2 PLAN 20 ACTA 50 BOND $H CONF LIST 4 WPDB -2 L.S. 4 TEMP -123.00 WGHT 0.046800 0.214100 FVAR 0.76281 MOLE 1 S1 4 0.397362 0.301681 0.358300 11.00000 0.05064 0.03731 = 0.03901 0.00231 0.00653 0.00053 S2 4 0.456487 0.801055 0.440631 11.00000 0.09439 0.03713 = 0.05014 0.00388 -0.00053 0.00160 C1 1 0.461337 0.487187 0.444880 11.00000 0.03807 0.03859 = 0.03968 0.00531 0.00912 0.00117 C2 1 0.420800 0.611510 0.386039 11.00000 0.04256 0.03839 = 0.04095 0.00435 0.00718 0.00294 N3 3 0.342157 0.548440 0.275771 11.00000 0.04061 0.04113 = 0.03909 0.00540 0.00479 0.00423 C4 1 0.298398 0.651334 0.197859 11.00000 0.06393 0.04511 = 0.04418 0.00966 -0.00058 0.00979 AFIX 23 H4A 2 0.271687 0.756559 0.237713 11.00000 -1.20000 H4B 2 0.185308 0.606107 0.141828 11.00000 -1.20000 AFIX 0 C5 1 0.460279 0.667835 0.142128 11.00000 0.08363 0.07067 = 0.05568 0.02326 0.01165 -0.00598 AFIX 137 H5A 2 0.573699 0.707309 0.197846 11.00000 -1.50000 H5B 2 0.432290 0.742025 0.094536 11.00000 -1.50000 H5C 2 0.480000 0.564888 0.097802 11.00000 -1.50000 AFIX 0 C6 1 0.321205 0.388949 0.247171 11.00000 0.03318 0.04356 = 0.04156 0.00494 0.00761 0.00199 C7 1 0.252437 0.292371 0.144352 11.00000 0.04581 0.04656 = 0.04051 0.00200 0.00431 0.00383 C8 1 0.239161 0.126126 0.136220 11.00000 0.07198 0.05270 = 0.04531 -0.00368 0.00382 0.00341 N9 3 0.224734 -0.006485 0.126951 11.00000 0.14160 0.05345 = 0.07701 0.00243 0.01022 0.00623 C10 1 0.194311 0.338297 0.043021 11.00000 0.04654 0.05485 = 0.04679 -0.00133 0.00408 0.00220 N11 3 0.147391 0.365066 -0.041884 11.00000 0.07398 0.08593 = 0.04998 0.00889 -0.00229 0.00698 MOLE 2 S3 4 -0.120881 0.470023 0.325538 11.00000 0.05584 0.10478 = 0.06301 -0.00370 0.00566 0.00893 S4 4 -0.026421 0.241736 0.462811 11.00000 0.07307 0.09538 = 0.07418 0.00061 0.02307 0.00406 C21 1 -0.030758 0.439503 0.456091 11.00000 0.04350 0.09296 = 0.06064 -0.00866 0.01047 0.00691 C22 1 -0.117247 0.167123 0.322393 11.00000 0.06396 0.09254 = 0.08420 -0.01888 0.03214 -0.01737 C23 1 -0.158983 0.271064 0.260466 11.00000 0.04708 0.11399 = 0.06047 -0.01215 0.01572 -0.00532 C24 1 -0.137856 -0.012089 0.288691 11.00000 0.15485 0.10481 = 0.13683 -0.02860 0.06817 -0.04115 AFIX 137 H24A 2 -0.188532 -0.045755 0.209575 11.00000 -1.50000 H24B 2 -0.223193 -0.051916 0.328939 11.00000 -1.50000 H24C 2 -0.015107 -0.053940 0.305868 11.00000 -1.50000 AFIX 0 C25 1 -0.240695 0.233367 0.139666 11.00000 0.06588 0.16795 = 0.06684 -0.01731 0.00826 -0.00881 AFIX 137 H25A 2 -0.249428 0.119011 0.110855 11.00000 -1.50000 H25B 2 -0.160155 0.283994 0.101872 11.00000 -1.50000 H25C 2 -0.365908 0.272455 0.127315 11.00000 -1.50000 HKLF 4 REM import in P -1 REM R1 = 0.0417 for 2363 Fo > 4sig(Fo) and 0.0685 for all 3442 data REM 184 parameters refined using 0 restraints END WGHT 0.0468 0.2149 REM Highest difference peak 0.40, deepest hole -0.36, 1-sigma level 0.05 Q1 1 -0.0826 0.2768 0.3914 11.00000 0.05 0.40 Q2 1 -0.0617 0.4778 0.3940 11.00000 0.05 0.29 Q3 1 -0.1209 0.5412 0.2793 11.00000 0.05 0.29 Q4 1 -0.1448 0.3622 0.3146 11.00000 0.05 0.26 Q5 1 0.4630 0.5403 0.4213 11.00000 0.05 0.24 Q6 1 -0.0945 0.5885 0.2943 11.00000 0.05 0.21 Q7 1 0.3460 0.3404 0.3030 11.00000 0.05 0.21 Q8 1 0.4973 0.7921 0.5083 11.00000 0.05 0.18 Q9 1 -0.3826 0.1733 0.1382 11.00000 0.05 0.17 Q10 1 0.5000 0.5000 0.5000 10.50000 0.05 0.16 Q11 1 -0.1374 0.1911 0.2595 11.00000 0.05 0.16 Q12 1 0.3485 0.7918 0.2811 11.00000 0.05 0.16 Q13 1 0.1986 0.3236 0.1021 11.00000 0.05 0.16 Q14 1 -0.0375 0.4832 0.5015 11.00000 0.05 0.15 Q15 1 -0.2400 0.0786 0.2201 11.00000 0.05 0.15 Q16 1 -0.0013 0.4036 0.4725 11.00000 0.05 0.15 Q17 1 -0.0774 0.4640 0.4844 11.00000 0.05 0.15 Q18 1 -0.0571 0.1708 0.4814 11.00000 0.05 0.14 Q19 1 -0.1965 0.4051 0.2137 11.00000 0.05 0.14 Q20 1 0.5910 0.4533 0.2978 11.00000 0.05 0.14 ; _cod_data_source_file c6ce00772d2.cif _cod_data_source_block TMTTF1 _cod_depositor_comments 'Adding full bibliography for 7224990--7224994.cif.' _cod_original_cell_volume 774.33(19) _cod_database_code 7224992 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 S1 S 0.39736(8) 0.30168(6) 0.35830(4) 0.04372(17) Uani 1 1 d . S2 S 0.45649(11) 0.80105(7) 0.44063(5) 0.0636(2) Uani 1 1 d . C1 C 0.4613(3) 0.4872(2) 0.44488(17) 0.0392(5) Uani 1 1 d . C2 C 0.4208(3) 0.6115(2) 0.38604(17) 0.0416(5) Uani 1 1 d . N3 N 0.3422(2) 0.5484(2) 0.27577(14) 0.0413(4) Uani 1 1 d . C4 C 0.2984(4) 0.6513(3) 0.19786(19) 0.0526(6) Uani 1 1 d . H4A H 0.2717 0.7566 0.2377 0.063 Uiso 1 1 calc R H4B H 0.1853 0.6061 0.1418 0.063 Uiso 1 1 calc R C5 C 0.4603(4) 0.6678(3) 0.1421(2) 0.0691(8) Uani 1 1 d . H5A H 0.5737 0.7073 0.1978 0.104 Uiso 1 1 calc R H5B H 0.4323 0.742 0.0945 0.104 Uiso 1 1 calc R H5C H 0.48 0.5649 0.0978 0.104 Uiso 1 1 calc R C6 C 0.3212(3) 0.3889(2) 0.24717(17) 0.0402(5) Uani 1 1 d . C7 C 0.2524(3) 0.2924(3) 0.14435(18) 0.0461(5) Uani 1 1 d . C8 C 0.2392(4) 0.1261(3) 0.13622(19) 0.0601(7) Uani 1 1 d . N9 N 0.2247(5) -0.0065(3) 0.1270(2) 0.0943(9) Uani 1 1 d . C10 C 0.1943(3) 0.3383(3) 0.0430(2) 0.0522(6) Uani 1 1 d . N11 N 0.1474(3) 0.3651(3) -0.04188(19) 0.0730(7) Uani 1 1 d . S3 S -0.12088(11) 0.47002(11) 0.32554(6) 0.0790(3) Uani 1 1 d . S4 S -0.02642(12) 0.24174(10) 0.46281(7) 0.0828(3) Uani 1 1 d . C21 C -0.0308(4) 0.4395(4) 0.4561(2) 0.0698(8) Uani 1 1 d . C22 C -0.1172(5) 0.1671(4) 0.3224(3) 0.0845(10) Uani 1 1 d . C23 C -0.1590(4) 0.2711(4) 0.2605(3) 0.0785(9) Uani 1 1 d . C24 C -0.1379(7) -0.0121(5) 0.2887(4) 0.1367(19) Uani 1 1 d . H24A H -0.1885 -0.0458 0.2096 0.205 Uiso 1 1 calc R H24B H -0.2232 -0.0519 0.3289 0.205 Uiso 1 1 calc R H24C H -0.0151 -0.0539 0.3059 0.205 Uiso 1 1 calc R C25 C -0.2407(5) 0.2334(5) 0.1397(3) 0.1082(13) Uani 1 1 d . H25A H -0.2494 0.119 0.1109 0.162 Uiso 1 1 calc R H25B H -0.1602 0.284 0.1019 0.162 Uiso 1 1 calc R H25C H -0.3659 0.2725 0.1273 0.162 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 0.0506(3) 0.0373(3) 0.0390(3) 0.0023(2) 0.0065(2) 0.0005(2) S2 0.0944(6) 0.0371(3) 0.0501(4) 0.0039(3) -0.0005(3) 0.0016(3) C1 0.0381(11) 0.0386(11) 0.0397(10) 0.0053(9) 0.0091(9) 0.0012(9) C2 0.0426(12) 0.0384(11) 0.0409(11) 0.0044(9) 0.0072(9) 0.0029(9) N3 0.0406(10) 0.0411(10) 0.0391(10) 0.0054(8) 0.0048(8) 0.0042(8) C4 0.0639(16) 0.0451(13) 0.0442(13) 0.0097(10) -0.0006(11) 0.0098(11) C5 0.084(2) 0.0707(18) 0.0557(16) 0.0233(14) 0.0117(14) -0.0060(15) C6 0.0332(11) 0.0436(12) 0.0416(11) 0.0049(9) 0.0076(9) 0.0020(9) C7 0.0458(13) 0.0466(13) 0.0405(12) 0.0020(10) 0.0043(10) 0.0038(10) C8 0.0720(18) 0.0527(16) 0.0453(14) -0.0037(12) 0.0038(12) 0.0034(13) N9 0.142(3) 0.0535(16) 0.0770(18) 0.0024(13) 0.0102(17) 0.0062(16) C10 0.0465(14) 0.0549(14) 0.0468(14) -0.0013(11) 0.0041(11) 0.0022(11) N11 0.0740(16) 0.0859(17) 0.0500(14) 0.0089(12) -0.0023(11) 0.0070(13) S3 0.0558(5) 0.1048(6) 0.0630(5) -0.0037(4) 0.0057(3) 0.0089(4) S4 0.0731(5) 0.0954(6) 0.0742(5) 0.0006(4) 0.0231(4) 0.0041(4) C21 0.0435(14) 0.093(2) 0.0606(16) -0.0087(14) 0.0105(12) 0.0069(13) C22 0.064(2) 0.093(2) 0.084(2) -0.0189(19) 0.0321(17) -0.0174(17) C23 0.0471(16) 0.114(3) 0.0605(18) -0.0122(18) 0.0157(13) -0.0053(16) C24 0.155(4) 0.105(3) 0.137(4) -0.029(3) 0.068(3) -0.041(3) C25 0.066(2) 0.168(4) 0.067(2) -0.017(2) 0.0083(16) -0.009(2) 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 0 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C1 S1 C6 90.23(10) . C1 C1 C2 124.4(2) 2_666 C1 C1 S1 124.3(2) 2_666 C2 C1 S1 111.36(15) . N3 C2 C1 110.84(18) . N3 C2 S2 123.67(17) . C1 C2 S2 125.47(17) . C6 N3 C2 114.63(18) . C6 N3 C4 124.38(18) . C2 N3 C4 120.88(18) . N3 C4 C5 110.6(2) . N3 C4 H4A 109.5 . C5 C4 H4A 109.5 . N3 C4 H4B 109.5 . C5 C4 H4B 109.5 . H4A C4 H4B 108.1 . C4 C5 H5A 109.5 . C4 C5 H5B 109.5 . H5A C5 H5B 109.5 . C4 C5 H5C 109.5 . H5A C5 H5C 109.5 . H5B C5 H5C 109.5 . N3 C6 C7 128.3(2) . N3 C6 S1 112.93(15) . C7 C6 S1 118.78(17) . C6 C7 C10 127.7(2) . C6 C7 C8 117.5(2) . C10 C7 C8 114.8(2) . N9 C8 C7 178.0(3) . N11 C10 C7 175.5(3) . C23 S3 C21 95.52(16) . C21 S4 C22 95.14(17) . C21 C21 S4 123.4(3) 2_566 C21 C21 S3 122.1(4) 2_566 S4 C21 S3 114.54(15) . C23 C22 C24 129.0(3) . C23 C22 S4 117.4(3) . C24 C22 S4 113.7(3) . C22 C23 C25 126.2(4) . C22 C23 S3 117.4(2) . C25 C23 S3 116.4(3) . C22 C24 H24A 109.5 . C22 C24 H24B 109.5 . H24A C24 H24B 109.5 . C22 C24 H24C 109.5 . H24A C24 H24C 109.5 . H24B C24 H24C 109.5 . C23 C25 H25A 109.5 . C23 C25 H25B 109.5 . H25A C25 H25B 109.5 . C23 C25 H25C 109.5 . H25A C25 H25C 109.5 . H25B C25 H25C 109.5 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 S1 C1 1.741(2) . S1 C6 1.757(2) . S2 C2 1.639(2) . C1 C1 1.376(4) 2_666 C1 C2 1.454(3) . C2 N3 1.393(3) . N3 C6 1.355(3) . N3 C4 1.476(3) . C4 C5 1.509(4) . C4 H4A 0.99 . C4 H4B 0.99 . C5 H5A 0.98 . C5 H5B 0.98 . C5 H5C 0.98 . C6 C7 1.385(3) . C7 C10 1.426(3) . C7 C8 1.430(4) . C8 N9 1.137(3) . C10 N11 1.147(3) . S3 C23 1.741(4) . S3 C21 1.748(3) . S4 C21 1.747(3) . S4 C22 1.753(4) . C21 C21 1.353(5) 2_566 C22 C23 1.332(5) . C22 C24 1.523(5) . C23 C25 1.499(4) . C24 H24A 0.98 . C24 H24B 0.98 . C24 H24C 0.98 . C25 H25A 0.98 . C25 H25B 0.98 . C25 H25C 0.98 . 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_4 C6 S1 C1 C1 179.9(3) . 2_666 C6 S1 C1 C2 0.50(17) . . C1 C1 C2 N3 -179.7(3) 2_666 . S1 C1 C2 N3 -0.3(2) . . C1 C1 C2 S2 -1.1(4) 2_666 . S1 C1 C2 S2 178.32(13) . . C1 C2 N3 C6 -0.2(3) . . S2 C2 N3 C6 -178.85(16) . . C1 C2 N3 C4 -176.62(18) . . S2 C2 N3 C4 4.8(3) . . C6 N3 C4 C5 -83.4(3) . . C2 N3 C4 C5 92.6(2) . . C2 N3 C6 C7 -178.2(2) . . C4 N3 C6 C7 -2.0(3) . . C2 N3 C6 S1 0.6(2) . . C4 N3 C6 S1 176.87(17) . . C1 S1 C6 N3 -0.65(16) . . C1 S1 C6 C7 178.34(19) . . N3 C6 C7 C10 2.8(4) . . S1 C6 C7 C10 -176.00(19) . . N3 C6 C7 C8 -178.2(2) . . S1 C6 C7 C8 3.0(3) . . C6 C7 C8 N9 158(9) . . C10 C7 C8 N9 -23(9) . . C6 C7 C10 N11 168(3) . . C8 C7 C10 N11 -11(4) . . C22 S4 C21 C21 -178.3(3) . 2_566 C22 S4 C21 S3 1.47(18) . . C23 S3 C21 C21 178.1(3) . 2_566 C23 S3 C21 S4 -1.69(18) . . C21 S4 C22 C23 -0.6(3) . . C21 S4 C22 C24 179.6(3) . . C24 C22 C23 C25 0.8(6) . . S4 C22 C23 C25 -178.9(2) . . C24 C22 C23 S3 179.2(3) . . S4 C22 C23 S3 -0.5(3) . . C21 S3 C23 C22 1.3(3) . . C21 S3 C23 C25 179.9(2) . .