#------------------------------------------------------------------------------ #$Date: 2016-02-19 22:18:51 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176760 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010264.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2010264 loop_ _publ_author_name 'Swaminathan, K.' 'Carroll, Patrick J.' 'Singh, Jai D.' 'Singh, Harkesh B.' _publ_section_title ; Bis(methylethylenedithio)tetrathiafulvalene ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1958 _journal_page_last 1960 _journal_paper_doi 10.1107/S0108270194004142 _journal_volume 50 _journal_year 1994 _chemical_formula_moiety 'C12 H12 S8' _chemical_formula_sum 'C12 H12 S8' _chemical_formula_weight 412.71 _chemical_name_systematic ; Bis(methylethylenedithio)tetrathiafulvalene ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.0 _cell_angle_beta 97.260(10) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 6.5687(7) _cell_length_b 12.802(2) _cell_length_c 20.219(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 36.20 _cell_measurement_theta_min 15.47 _cell_volume 1686.6(4) _computing_molecular_graphics 'ORTEP (Johnson, 1976) and PLUTO (Motherwell & Clegg, 1978)' _computing_publication_material 'SWATAB (Swaminathan, 1989)' _computing_structure_refinement 'SHELX76 (Sheldrick, 1976)' _computing_structure_solution 'SHELX86 (Sheldrick, 1985)' _diffrn_ambient_temperature 293 _diffrn_measurement_device 'Enraf-Nonius CAD-4 diffractometer' _diffrn_measurement_method \w-2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source xray_tube _diffrn_radiation_type 'Copper K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents 0.024 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 3926 _diffrn_reflns_theta_max 72.0 _diffrn_reflns_theta_min 2.0 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 9.269 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.658 _exptl_absorpt_correction_type 'Empirical, \y-scan' _exptl_crystal_colour Orange _exptl_crystal_density_diffrn 1.625 _exptl_crystal_description Needle _exptl_crystal_F_000 848.0 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.882 _refine_diff_density_min 0.784 _refine_ls_goodness_of_fit_obs 1.5576 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 191 _refine_ls_number_reflns 2914 _refine_ls_R_factor_obs 0.0738 _refine_ls_shift/esd_max 0.890 _refine_ls_shift/esd_mean 0.101 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme unit _refine_ls_wR_factor_obs XX _reflns_number_observed 3291 _reflns_number_total 3782 _reflns_observed_criterion F>=3.0\s(F) _cod_data_source_file cr1087.cif _cod_data_source_block new _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_matrix_type' value 'Full' changed to 'full' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 1686.65 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2010264 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z 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 C(1) 0.0501(19) 0.056(2) 0.0394(18) -0.0024(18) 0.0028(17) 0.0032(17) C C(2) 0.056(2) 0.103(2) 0.060(2) -0.010(2) -0.0017(19) 0.039(2) C C(3) 0.080(3) 0.221(3) 0.129(3) -0.029(3) -0.006(2) 0.129(2) C C(4) 0.082(3) 0.337(3) 0.138(3) -0.017(3) -0.002(2) 0.171(3) C C(5) 0.054(2) 0.103(2) 0.055(2) -0.011(2) -0.0010(19) 0.031(2) C C(6) 0.0489(19) 0.0436(19) 0.0399(18) -0.0009(17) 0.0049(16) 0.0002(16) C C(7) 0.068(2) 0.054(2) 0.051(2) 0.0078(19) 0.0075(19) 0.0050(19) C C(8) 0.115(3) 0.146(3) 0.079(2) -0.006(3) 0.013(2) 0.051(2) C C(9) 0.104(3) 0.172(3) 0.091(3) -0.026(3) 0.015(2) 0.053(3) C C(10) 0.066(2) 0.0437(19) 0.057(2) -0.0044(19) 0.0136(19) -0.0004(18) C S(1) 0.0554(6) 0.0773(9) 0.0538(6) -0.0136(6) -0.0072(6) 0.0250(6) S S(2) 0.0577(9) 0.2065(19) 0.1217(13) -0.0232(12) -0.0052(9) 0.1131(13) S S(3) 0.0674(10) 0.2179(19) 0.0874(11) -0.0274(12) -0.0160(9) 0.0929(13) S S(4) 0.0492(6) 0.0885(10) 0.0574(8) -0.0038(6) -0.0002(6) 0.0284(6) S S(5) 0.0521(6) 0.0562(6) 0.0479(6) 0.0005(6) 0.0010(5) 0.0103(6) S S(6) 0.0826(10) 0.0684(9) 0.0930(11) 0.0231(8) 0.0211(9) 0.0305(9) S S(7) 0.0948(11) 0.0607(9) 0.0845(10) -0.0262(8) 0.0059(9) 0.0104(8) S S(8) 0.0501(6) 0.0543(6) 0.0513(6) -0.0048(6) 0.0036(5) 0.0056(6) S C(3M) 0.289(3) 0.116(3) 0.146(3) 0.066(3) 0.107(3) 0.066(3) C C(4M) 0.187(3) 0.094(3) 0.085(3) 0.051(3) 0.058(3) 0.021(3) C C(8M) 0.167(3) 0.144(3) 0.118(3) -0.006(3) 0.005(3) -0.003(3) C loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_type_symbol C(1) 0.4142(6) -0.0128(4) 0.1129(2) 0.049(3) Ueq ? ? C C(2) 0.2581(8) -0.1314(6) 0.1949(3) 0.074(4) Ueq ? ? C C(3) 0.1910(12) -0.2521(9) 0.3024(5) 0.145(5) Ueq ? ? C C(4) 0.3695(13) -0.2348(11) 0.3266(5) 0.187(5) Ueq ? ? C C(5) 0.4556(8) -0.1260(6) 0.2190(3) 0.071(4) Ueq ? ? C C(6) 0.4359(6) 0.0664(4) 0.0709(2) 0.044(3) Ueq ? ? C C(7) 0.3600(9) 0.2327(4) 0.0016(3) 0.058(4) Ueq ? ? C C(8) 0.4234(13) 0.3627(8) -0.0979(4) 0.113(4) Ueq ? ? C C(9) 0.6244(13) 0.3819(8) -0.0693(4) 0.122(5) Ueq ? ? C C(10) 0.5600(8) 0.2385(4) 0.0254(3) 0.055(4) Ueq ? ? C S(1) 0.1824(2) -0.07850(10) 0.11560(10) 0.0630(10) Ueq ? ? S S(2) 0.0579(3) -0.1912(2) 0.23010(10) 0.130(3) Ueq ? ? S S(3) 0.5800(3) -0.1793(2) 0.29270(10) 0.126(2) Ueq ? ? S S(4) 0.6164(2) -0.06150(10) 0.16890(10) 0.0660(10) Ueq ? ? S S(5) 0.2344(2) 0.11500(10) 0.01390(10) 0.0530(10) Ueq ? ? S S(6) 0.2295(3) 0.32920(10) -0.04700(10) 0.080(2) Ueq ? ? S S(7) 0.7215(3) 0.34240(10) 0.01380(10) 0.080(2) Ueq ? ? S S(8) 0.6724(2) 0.12750(10) 0.06570(10) 0.0520(10) Ueq ? ? S C(3M) 0.325(2) -0.3528(13) 0.2715(9) 0.177(5) Ueq ? ? C C(4M) 0.237(2) -0.1386(15) 0.3540(9) 0.119(5) Ueq ? ? C C(8M) 0.3435(15) 0.4196(9) -0.1553(5) 0.144(5) Ueq ? ? C H(3) 0.0780 -0.2350 0.3360 0.050 Uiso ? ? H H(31) 0.0957 -0.2882 0.3359 0.050 Uiso ? ? H H(32) 0.1729 -0.2928 0.2555 0.050 Uiso ? ? H H(3MA) 0.3758 -0.4023 0.3096 0.050 Uiso ? ? H H(3MB) 0.4189 -0.3254 0.2404 0.050 Uiso ? ? H H(3MC) 0.1900 -0.3978 0.2386 0.050 Uiso ? ? H H(4) 0.5165 -0.2751 0.3356 0.050 Uiso ? ? H H(41) 0.3662 -0.2009 0.3728 0.050 Uiso ? ? H H(42) 0.4246 -0.3199 0.3354 0.050 Uiso ? ? H H(4MA) 0.0980 -0.1435 0.3783 0.050 Uiso ? ? H H(4MB) 0.2846 -0.0589 0.3524 0.050 Uiso ? ? H H(4MC) 0.1738 -0.1571 0.2982 0.050 Uiso ? ? H H(8) 0.4708 0.2829 -0.1203 0.050 Uiso ? ? H H(8MA) 0.1863 0.3999 -0.1748 0.050 Uiso ? ? H H(8MB) 0.4342 0.4283 -0.1946 0.050 Uiso ? ? H H(8MC) 0.3255 0.5060 -0.1361 0.050 Uiso ? ? H H(91) 0.7350 0.3528 -0.1009 0.050 Uiso ? ? H H(92) 0.6363 0.4679 -0.0690 0.050 Uiso ? ? H loop_ _atom_type_symbol _atom_type_scat_source C 'SHELX76 (Sheldrick, 1976)' H 'SHELX76 (Sheldrick, 1976)' S 'SHELX76 (Sheldrick, 1976)' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 4 0 1 3 -6 0 4 -3 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag S(1) C(1) C(6) 123.1(4) yes S(4) C(1) C(6) 123.1(4) yes S(4) C(1) S(1) 113.7(3) yes S(1) C(2) C(5) 117.8(5) yes S(2) C(2) C(5) 128.5(5) yes S(2) C(2) S(1) 113.6(3) yes S(2) C(3) C(4) 126.2(9) yes C(3M) C(3) C(4) 77.1(9) yes C(3M) C(3) S(2) 104.4(8) yes C(4M) C(3) C(4) 62.6(9) yes C(4M) C(3) S(2) 98.7(8) yes C(4M) C(3) C(3M) 139.7(8) yes H(3) C(3) C(4) 113.9(9) no H(3) C(3) S(2) 96.9(6) no H(3) C(3) C(3M) 142.7(11) no H(3) C(3) C(4M) 63.5(7) no H(31) C(3) C(4) 115.2(9) no H(31) C(3) S(2) 115.8(6) no H(31) C(3) C(3M) 105.6(10) no H(31) C(3) C(4M) 93.0(9) no H(31) C(3) H(3) 37.1(3) no H(32) C(3) C(4) 115.5(9) no H(32) C(3) S(2) 60.1(4) no H(32) C(3) C(3M) 47.3(7) no H(32) C(3) C(4M) 153.8(11) no H(32) C(3) H(3) 129.7(8) no H(32) C(3) H(31) 109.7(9) no H(4MC) C(3) C(4) 85.7(9) no H(4MC) C(3) S(2) 58.5(4) no H(4MC) C(3) C(3M) 140.0(9) no H(4MC) C(3) C(4M) 40.7(7) no H(4MC) C(3) H(3) 77.3(7) no H(4MC) C(3) H(31) 114.4(8) no H(4MC) C(3) H(32) 114.8(8) no S(3) C(4) C(3) 132.1(9) yes C(3M) C(4) C(3) 63.2(9) yes C(3M) C(4) S(3) 99.5(7) yes C(4M) C(4) C(3) 75.7(9) yes C(4M) C(4) S(3) 107.6(10) yes C(4M) C(4) C(3M) 138.8(9) yes H(4) C(4) C(3) 139.4(14) no H(4) C(4) S(3) 62.2(5) no H(4) C(4) C(3M) 77.7(9) no H(4) C(4) C(4M) 142.6(11) no H(41) C(4) C(3) 107.9(9) no H(41) C(4) S(3) 106.8(8) no H(41) C(4) C(3M) 148.8(12) no H(41) C(4) C(4M) 46.2(8) no H(41) C(4) H(4) 99.7(7) no H(42) C(4) C(3) 98.9(11) no H(42) C(4) S(3) 101.2(6) no H(42) C(4) C(3M) 49.9(7) no H(42) C(4) C(4M) 145.5(11) no H(42) C(4) H(4) 43.4(5) no H(42) C(4) H(41) 107.4(10) no S(3) C(5) C(2) 128.6(5) yes S(4) C(5) C(2) 116.3(5) yes S(4) C(5) S(3) 115.1(3) yes S(5) C(6) C(1) 123.5(4) yes S(8) C(6) C(1) 122.7(4) yes S(8) C(6) S(5) 113.8(3) yes S(5) C(7) C(10) 117.0(4) yes S(6) C(7) C(10) 123.7(4) yes S(6) C(7) S(5) 119.0(3) yes S(6) C(8) C(9) 120.7(6) yes C(8M) C(8) C(9) 118.9(9) yes C(8M) C(8) S(6) 112.3(7) yes H(8) C(8) C(9) 91.7(7) no H(8) C(8) S(6) 104.8(6) no H(8) C(8) C(8M) 102.7(7) no S(7) C(9) C(8) 123.0(7) yes H(91) C(9) C(8) 111.2(8) no H(91) C(9) S(7) 105.6(6) no H(92) C(9) C(8) 103.9(8) no H(92) C(9) S(7) 105.0(6) no H(92) C(9) H(91) 106.9(8) no S(7) C(10) C(7) 125.5(4) yes S(8) C(10) C(7) 117.2(4) yes S(8) C(10) S(7) 117.1(3) yes C(2) S(1) C(1) 93.9(3) yes C(3) S(2) C(2) 102.1(3) yes H(32) S(2) C(2) 98.1(2) no H(32) S(2) C(3) 36.7(4) no H(4MC) S(2) C(2) 85.9(2) no H(4MC) S(2) C(3) 42.3(4) no H(4MC) S(2) H(32) 77.20(10) no C(5) S(3) C(4) 100.6(4) yes H(4) S(3) C(4) 37.4(4) no H(4) S(3) C(5) 129.8(2) no C(5) S(4) C(1) 94.5(3) yes C(7) S(5) C(6) 93.9(2) yes C(8) S(6) C(7) 99.2(4) yes C(10) S(7) C(9) 101.0(4) yes C(10) S(8) C(6) 93.7(2) yes C(4) C(3M) C(3) 39.7(5) yes H(32) C(3M) C(3) 38.6(6) no H(32) C(3M) C(4) 73.9(8) no H(3MA) C(3M) C(3) 109.0(14) no H(3MA) C(3M) C(4) 92.3(12) no H(3MA) C(3M) H(32) 138.0(17) no H(3MB) C(3M) C(3) 110.5(13) no H(3MB) C(3M) C(4) 91.5(11) no H(3MB) C(3M) H(32) 99.0(13) no H(3MB) C(3M) H(3MA) 121.3(15) no H(3MC) C(3M) C(3) 101.0(10) no H(3MC) C(3M) C(4) 140.7(12) no H(3MC) C(3M) H(32) 69.3(8) no H(3MC) C(3M) H(3MA) 105.8(14) no H(3MC) C(3M) H(3MB) 107.1(15) no H(42) C(3M) C(3) 69.5(8) no H(42) C(3M) C(4) 37.9(5) no H(42) C(3M) H(32) 107.9(12) no H(42) C(3M) H(3MA) 55.5(8) no H(42) C(3M) H(3MB) 102.3(12) no H(42) C(3M) H(3MC) 150.5(15) no C(4) C(4M) C(3) 41.7(6) yes H(41) C(4M) C(3) 72.7(10) no H(41) C(4M) C(4) 38.7(6) no H(4MA) C(4M) C(3) 97.2(11) no H(4MA) C(4M) C(4) 128.0(15) no H(4MA) C(4M) H(41) 114.8(16) no H(4MB) C(4M) C(3) 141.8(16) no H(4MB) C(4M) C(4) 122.6(14) no H(4MB) C(4M) H(41) 117.0(13) no H(4MB) C(4M) H(4MA) 109.3(16) no H(4MC) C(4M) C(3) 42.7(7) no H(4MC) C(4M) C(4) 70.4(10) no H(4MC) C(4M) H(41) 108.8(15) no H(4MC) C(4M) H(4MA) 101.7(12) no H(4MC) C(4M) H(4MB) 103.4(15) no H(8MA) C(8M) C(8) 114.5(10) no H(8MB) C(8M) C(8) 119.0(9) no H(8MB) C(8M) H(8MA) 110.5(9) no H(8MC) C(8M) C(8) 104.8(8) no H(8MC) C(8M) H(8MA) 101.9(8) no H(8MC) C(8M) H(8MB) 103.7(9) no H(31) H(3) C(3) 70.8(6) no H(3) H(31) C(3) 72.1(6) no S(2) H(32) C(3) 83.2(6) no C(3M) H(32) C(3) 94.2(9) no C(3M) H(32) S(2) 157.4(8) no S(3) H(4) C(4) 80.4(7) no H(42) H(4) C(4) 72.4(7) no H(42) H(4) S(3) 140.50(10) no C(4M) H(41) C(4) 95.1(11) no C(3M) H(42) C(4) 92.3(8) no H(4) H(42) C(4) 64.1(5) no H(4) H(42) C(3M) 117.0(7) no S(2) H(4MC) C(3) 79.2(4) no C(4M) H(4MC) C(3) 96.6(10) no C(4M) H(4MC) S(2) 169.7(8) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C(6) C(1) . . 1.342(7) yes S(1) C(1) . . 1.746(5) yes S(4) C(1) . . 1.749(5) yes C(5) C(2) . . 1.329(8) yes S(1) C(2) . . 1.753(6) yes S(2) C(2) . . 1.750(7) yes C(4) C(3) . . 1.232(11) yes S(2) C(3) . . 1.785(10) yes C(3M) C(3) . . 1.72(2) yes H(3) C(3) . . 1.090(9) no H(31) C(3) . . 1.082(10) no H(32) C(3) . . 1.076(10) no H(4MC) C(3) . . 1.223(12) no S(3) C(4) . . 1.768(11) yes C(4M) C(4) . . 1.64(2) yes H(4) C(4) . . 1.089(10) no H(41) C(4) . . 1.032(11) no H(42) C(4) . . 1.155(14) no S(3) C(5) . . 1.746(6) yes S(4) C(5) . . 1.759(6) yes S(5) C(6) . . 1.755(5) yes S(8) C(6) . . 1.754(5) yes C(10) C(7) . . 1.342(8) yes S(5) C(7) . . 1.751(6) yes S(6) C(7) . . 1.736(6) yes C(9) C(8) . . 1.394(11) yes S(6) C(8) . . 1.787(9) yes C(8M) C(8) . . 1.415(13) yes H(8) C(8) . . 1.176(10) no S(7) C(9) . . 1.792(9) yes H(91) C(9) . . 1.092(9) no H(92) C(9) . . 1.103(11) no S(7) C(10) . . 1.737(6) yes S(8) C(10) . . 1.754(5) yes H(32) S(2) . . 1.558(3) no H(4MC) S(2) . . 1.549(2) no H(4) S(3) . . 1.587(3) no H(32) C(3M) . . 1.267(15) no H(3MA) C(3M) . . 1.021(17) no H(3MB) C(3M) . . 1.002(17) no H(3MC) C(3M) . . 1.186(15) no H(41) C(4M) . . 1.190(17) no H(4MA) C(4M) . . 1.095(17) no H(4MB) C(4M) . . 1.067(18) no H(4MC) C(4M) . . 1.178(18) no H(8MA) C(8M) . . 1.088(10) no H(8MB) C(8M) . . 1.058(11) no H(8MC) C(8M) . . 1.182(11) no H(31) H(3) . . 0.691 no H(42) H(4) . . 0.833 no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag S(3) S(2) 3.533(3) 1_655 no S(4) S(2) 3.434(3) 1_655 no S(7) S(6) 3.703(3) 1_655 no S(5) S(8) 3.585(2) 3_655 no S(1) S(5) 3.572(2) 3 no 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_publ_flag S(1) C(1) C(6) S(5) 0.6(6) no S(4) C(1) C(6) S(5) 179.3(3) no S(1) C(1) C(6) S(8) -176.7(3) no S(4) C(1) C(6) S(8) 2.0(6) no C(6) C(1) S(1) C(2) -161.7(5) no S(4) C(1) S(1) C(2) 19.4(3) no C(6) C(1) S(4) C(5) 162.5(5) no S(1) C(1) S(4) C(5) -18.6(3) no S(1) C(2) C(5) S(3) -174.9(4) no S(2) C(2) C(5) S(3) 1.6(10) no S(1) C(2) C(5) S(4) 2.2(7) no S(2) C(2) C(5) S(4) 178.6(4) no C(5) C(2) S(1) C(1) -13.2(6) no S(2) C(2) S(1) C(1) 169.9(4) no C(5) C(2) S(2) C(3) -4.8(8) no S(1) C(2) S(2) C(3) 171.7(4) no S(2) C(3) C(4) S(3) -20.4(17) no C(3M) C(3) C(4) S(3) 78.1(12) no S(2) C(3) C(4) C(4M) 80.4(11) no C(4) C(3) S(2) C(2) 13.8(11) no C(3M) C(3) S(2) C(2) -70.5(8) no C(3) C(4) S(3) C(5) 13.1(13) no C(4M) C(4) S(3) C(5) -73.2(9) no C(2) C(5) S(3) C(4) -2.8(8) no S(4) C(5) S(3) C(4) -180.0(5) no C(2) C(5) S(4) C(1) 10.0(6) no S(3) C(5) S(4) C(1) -172.5(4) no C(1) C(6) S(5) C(7) 162.2(4) no S(8) C(6) S(5) C(7) -20.3(3) no C(1) C(6) S(8) C(10) -162.1(4) no S(5) C(6) S(8) C(10) 20.3(3) no S(5) C(7) C(10) S(7) 174.7(3) no S(6) C(7) C(10) S(7) 1.3(8) no S(5) C(7) C(10) S(8) 0.2(6) no S(6) C(7) C(10) S(8) -173.1(3) no C(10) C(7) S(5) C(6) 12.1(5) no S(6) C(7) S(5) C(6) -174.2(3) no C(10) C(7) S(6) C(8) 39.8(6) no S(5) C(7) S(6) C(8) -133.4(4) no S(6) C(8) C(9) S(7) 17.1(11) no C(8M) C(8) C(9) S(7) 163.1(7) no C(9) C(8) S(6) C(7) -48.3(8) no C(8M) C(8) S(6) C(7) 163.6(7) no C(8) C(9) S(7) C(10) 24.9(8) no C(7) C(10) S(7) C(9) -35.8(6) no S(8) C(10) S(7) C(9) 138.6(4) no C(7) C(10) S(8) C(6) -12.5(5) no S(7) C(10) S(8) C(6) 172.6(3) no