#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/26/2012648.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_2012648 loop_ _publ_author_name 'Yamaguchi, Tadashi' 'Yamazaki, Fumie' 'Ito, Tasuku' _publ_section_title ;A cyclic tetramer of [Ag(1,4,7-trithiacyclononane)]^+^, cyclo-tetrakis(\m-1,4,7-trithiacyclononane-\k^3^S^1^,S^4^,S^7^:\kS^1^)tetrasilver(I) tetrakis(trifluoromethanesulfonate) nitromethane disolvate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m213 _journal_page_last m214 _journal_volume 58 _journal_year 2002 _chemical_formula_iupac '[Ag4 (C6 H12 S3)4] (C F3 SO3)4 , 2C H3 N O2' _chemical_formula_moiety 'Ag4 C24 H48 S12 4+ , 4C F3 SO3 - , 2C H3 N O2' _chemical_formula_sum 'C30 H54 Ag4 F12 N2 O16 S16' _chemical_formula_weight 1871.17 _chemical_name_systematic ; cyclo-tetrakis(\m-1,4,7-trithiacyclononane- \k^3^S^1^,S^4^,S^7^:\kS^1^)tetrasilver(I) tetrakis(trifluoromethanesulfonate) nitromethane disolvate ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90 _cell_angle_beta 115.80(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 14.877(4) _cell_length_b 14.775(3) _cell_length_c 15.581(4) _cell_measurement_reflns_used 24 _cell_measurement_temperature 296.2 _cell_measurement_theta_max 12.4 _cell_measurement_theta_min 11.0 _cell_volume 3083.4(14) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1994) ; _computing_data_reduction 'TEXSAN (Rigaku, 1999)' _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution 'DIRDIF92 (Beurskens et al., 1992)' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Rigaku AFC-7S' _diffrn_measurement_method \w/2\q _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.021 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 5904 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.00 _diffrn_standards_decay_% 2.21 _diffrn_standards_interval_count 150 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.884 _exptl_absorpt_correction_T_max 0.828 _exptl_absorpt_correction_T_min 0.753 _exptl_absorpt_correction_type \y-scan _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.015 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description prismatic _exptl_crystal_F_000 1856 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _refine_diff_density_max 1.15 _refine_diff_density_min -0.53 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.180 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 361 _refine_ls_number_reflns 5433 _refine_ls_R_factor_gt 0.047 _refine_ls_shift/su_max 0.002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + {0.059[max(Fo^2^,0) + 2Fc^2^]/3}^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.133 _reflns_number_gt 3810 _reflns_number_total 5433 _reflns_threshold_expression F^2^>2\s(F^2^) _[local]_cod_data_source_file oa1126.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21/a' _cod_original_cell_volume 3083.0(10) _cod_database_code 2012648 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,-z -x,-y,-z 1/2+x,1/2-y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Ag1 0.05401(4) 0.21377(4) 0.47834(4) 0.0517(2) Uani d . 1.00 . . Ag Ag2 -0.19335(4) 0.01647(4) 0.28374(4) 0.0535(2) Uani d . 1.00 . . Ag S1 -0.10740(10) 0.16155(10) 0.33340(10) 0.0358(4) Uani d . 1.00 . . S S2 -0.06320(10) 0.34830(10) 0.48180(10) 0.0426(5) Uani d . 1.00 . . S S3 0.07860(10) 0.31350(10) 0.35500(10) 0.0459(5) Uani d . 1.00 . . S S4 -0.16740(10) -0.14170(10) 0.37080(10) 0.0371(4) Uani d . 1.00 . . S S5 -0.37840(10) -0.02620(10) 0.21350(10) 0.0551(5) Uani d . 1.00 . . S S6 -0.18840(10) -0.07940(10) 0.14770(10) 0.0516(5) Uani d . 1.00 . . S S7 0.1280(2) -0.0492(2) 0.4150(2) 0.0679(7) Uani d . 1.00 . . S S8 0.1314(2) 0.26720(10) 0.04220(10) 0.0647(6) Uani d . 1.00 . . S F1 0.1228(6) -0.1057(7) 0.2559(5) 0.168(4) Uani d . 1.00 . . F F2 0.2066(6) 0.0116(5) 0.3057(7) 0.150(3) Uani d . 1.00 . . F F3 0.2618(7) -0.1115(6) 0.3716(7) 0.173(4) Uani d . 1.00 . . F F4 0.0940(7) 0.1339(5) 0.1288(6) 0.162(4) Uani d . 1.00 . . F F5 -0.0325(5) 0.1991(6) 0.0293(6) 0.148(3) Uani d . 1.00 . . F F6 0.0489(5) 0.1110(5) -0.0205(6) 0.140(3) Uani d . 1.00 . . F O1 0.0512(9) 0.0123(7) 0.3740(9) 0.201(6) Uani d . 1.00 . . O O2 0.0872(6) -0.1348(6) 0.4172(5) 0.118(3) Uani d . 1.00 . . O O3 0.2059(7) -0.0209(9) 0.4964(7) 0.185(5) Uani d . 1.00 . . O O4 0.2260(5) 0.2289(6) 0.0633(6) 0.111(3) Uani d . 1.00 . . O O5 0.0804(6) 0.3009(6) -0.0525(4) 0.115(3) Uani d . 1.00 . . O O6 0.1268(6) 0.3239(4) 0.1134(4) 0.097(2) Uani d . 1.00 . . O O7 0.3610(6) -0.0804(5) 0.2178(5) 0.100(3) Uani d . 1.00 . . O O8 0.3540(8) 0.0229(6) 0.1258(7) 0.178(4) Uani d . 1.00 . . O N1 0.3186(6) -0.0429(5) 0.1434(6) 0.072(2) Uani d . 1.00 . . N C1 -0.1990(4) 0.2489(4) 0.3209(5) 0.041(2) Uani d . 1.00 . . C C2 -0.1826(5) 0.2925(4) 0.4143(5) 0.044(2) Uani d . 1.00 . . C C3 -0.0558(5) 0.4255(4) 0.3948(5) 0.041(2) Uani d . 1.00 . . C C4 0.0406(5) 0.4216(4) 0.3835(5) 0.049(2) Uani d . 1.00 . . C C5 -0.0274(5) 0.2831(5) 0.2433(5) 0.047(2) Uani d . 1.00 . . C C6 -0.0690(5) 0.1893(4) 0.2403(4) 0.043(2) Uani d . 1.00 . . C C7 -0.2942(5) -0.1550(5) 0.3608(5) 0.046(2) Uani d . 1.00 . . C C8 -0.3795(5) -0.1367(5) 0.2639(5) 0.048(2) Uani d . 1.00 . . C C9 -0.3922(6) -0.0543(6) 0.0949(5) 0.065(2) Uani d . 1.00 . . C C10 -0.3164(6) -0.1157(5) 0.0858(5) 0.056(2) Uani d . 1.00 . . C C11 -0.1259(5) -0.1776(5) 0.2153(5) 0.055(2) Uani d . 1.00 . . C C12 -0.1646(5) -0.2191(4) 0.2805(4) 0.045(2) Uani d . 1.00 . . C C13 0.1720(9) -0.0582(7) 0.3279(9) 0.095(4) Uani d . 1.00 . . C C14 0.0591(8) 0.1713(8) 0.0447(8) 0.090(4) Uani d . 1.00 . . C C15 0.2269(8) -0.0755(8) 0.0697(8) 0.099(4) Uani d . 1.00 . . C H1 -0.1955 0.2946 0.2796 0.0489 Uiso calc . 1.00 . . H H2 -0.2635 0.2222 0.2935 0.0489 Uiso calc . 1.00 . . H H3 -0.1893 0.2465 0.4538 0.0528 Uiso calc . 1.00 . . H H4 -0.2335 0.3365 0.4009 0.0528 Uiso calc . 1.00 . . H H5 -0.1094 0.4121 0.3347 0.0490 Uiso calc . 1.00 . . H H6 -0.0631 0.4853 0.4132 0.0490 Uiso calc . 1.00 . . H H7 0.0928 0.4417 0.4418 0.0592 Uiso calc . 1.00 . . H H8 0.0337 0.4625 0.3339 0.0592 Uiso calc . 1.00 . . H H9 -0.0793 0.3255 0.2322 0.0566 Uiso calc . 1.00 . . H H10 -0.0067 0.2874 0.1937 0.0566 Uiso calc . 1.00 . . H H11 -0.0191 0.1470 0.2446 0.0520 Uiso calc . 1.00 . . H H12 -0.1257 0.1825 0.1807 0.0520 Uiso calc . 1.00 . . H H13 -0.3007 -0.2155 0.3778 0.0548 Uiso calc . 1.00 . . H H14 -0.3011 -0.1146 0.4050 0.0548 Uiso calc . 1.00 . . H H15 -0.4402 -0.1424 0.2697 0.0582 Uiso calc . 1.00 . . H H16 -0.3773 -0.1812 0.2209 0.0582 Uiso calc . 1.00 . . H H17 -0.4556 -0.0824 0.0620 0.0781 Uiso calc . 1.00 . . H H18 -0.3912 0.0010 0.0642 0.0781 Uiso calc . 1.00 . . H H19 -0.3321 -0.1208 0.0200 0.0674 Uiso calc . 1.00 . . H H20 -0.3218 -0.1734 0.1100 0.0674 Uiso calc . 1.00 . . H H21 -0.1287 -0.2230 0.1710 0.0661 Uiso calc . 1.00 . . H H22 -0.0583 -0.1611 0.2533 0.0661 Uiso calc . 1.00 . . H H23 -0.1230 -0.2690 0.3121 0.0544 Uiso calc . 1.00 . . H H24 -0.2306 -0.2400 0.2429 0.0544 Uiso calc . 1.00 . . H H25 0.1774 -0.0297 0.0532 0.1193 Uiso calc . 1.00 . . H H26 0.2369 -0.0910 0.0153 0.1193 Uiso calc . 1.00 . . H H27 0.2056 -0.1275 0.0917 0.1193 Uiso calc . 1.00 . . H 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 Ag1 0.0470(3) 0.0574(3) 0.0383(3) 0.0068(3) 0.0072(2) 0.0083(2) Ag2 0.0601(4) 0.0355(3) 0.0619(4) -0.0122(2) 0.0237(3) -0.0092(3) S1 0.0378(8) 0.0303(8) 0.0401(9) -0.0013(6) 0.0178(7) -0.0021(6) S2 0.0468(9) 0.0419(9) 0.0439(9) -0.0035(7) 0.0241(8) -0.0085(7) S3 0.0351(9) 0.0520(10) 0.0560(10) 0.0023(7) 0.0248(8) 0.0042(8) S4 0.0383(8) 0.0370(8) 0.0316(8) 0.0026(7) 0.0112(7) -0.0011(6) S5 0.0418(10) 0.0510(10) 0.0690(10) 0.0104(8) 0.0208(9) 0.0083(9) S6 0.0630(10) 0.0540(10) 0.0428(10) -0.0087(9) 0.0276(9) -0.0009(8) S7 0.0600(10) 0.0690(10) 0.0650(10) 0.0070(10) 0.0180(10) -0.0050(10) S8 0.0720(10) 0.0690(10) 0.0510(10) 0.0030(10) 0.0240(10) -0.0096(10) F1 0.164(7) 0.280(10) 0.085(4) -0.130(7) 0.075(5) -0.066(6) F2 0.138(6) 0.119(6) 0.228(9) -0.043(5) 0.113(7) 0.017(6) F3 0.162(7) 0.149(7) 0.240(10) 0.029(6) 0.121(8) -0.032(7) F4 0.250(10) 0.101(5) 0.150(7) -0.021(6) 0.106(7) 0.037(5) F5 0.084(4) 0.202(8) 0.174(7) -0.022(5) 0.071(5) -0.070(6) F6 0.153(6) 0.117(5) 0.193(7) -0.063(5) 0.115(6) -0.094(5) O1 0.210(10) 0.177(10) 0.260(10) 0.147(9) 0.140(10) 0.088(9) O2 0.150(7) 0.129(7) 0.091(5) -0.033(6) 0.067(5) 0.010(5) O3 0.107(7) 0.300(10) 0.140(8) -0.061(8) 0.048(6) -0.136(9) O4 0.053(4) 0.140(7) 0.127(6) 0.006(4) 0.028(4) -0.025(5) O5 0.153(7) 0.143(7) 0.055(4) 0.045(6) 0.051(4) 0.022(4) O6 0.146(6) 0.076(4) 0.071(4) 0.005(4) 0.051(4) -0.021(3) O7 0.125(6) 0.094(5) 0.072(4) 0.005(4) 0.035(4) 0.015(4) O8 0.183(10) 0.110(7) 0.167(9) -0.051(7) 0.006(7) 0.063(7) N1 0.078(5) 0.056(4) 0.077(5) 0.000(4) 0.030(4) 0.008(4) C1 0.030(3) 0.041(4) 0.050(4) -0.005(3) 0.017(3) -0.001(3) C2 0.043(4) 0.040(4) 0.056(4) -0.003(3) 0.029(3) -0.002(3) C3 0.042(4) 0.032(3) 0.047(4) -0.003(3) 0.018(3) -0.005(3) C4 0.048(4) 0.042(4) 0.058(4) -0.010(3) 0.023(3) 0.003(3) C5 0.054(4) 0.049(4) 0.047(4) 0.004(3) 0.030(3) -0.001(3) C6 0.056(4) 0.044(4) 0.036(4) 0.005(3) 0.026(3) 0.001(3) C7 0.047(4) 0.048(4) 0.052(4) 0.000(3) 0.030(3) 0.004(3) C8 0.036(4) 0.054(4) 0.056(4) -0.005(3) 0.021(3) 0.002(3) C9 0.048(4) 0.067(5) 0.054(5) 0.000(4) -0.002(4) 0.011(4) C10 0.070(5) 0.054(4) 0.034(4) -0.005(4) 0.013(3) 0.001(3) C11 0.057(4) 0.060(5) 0.055(4) 0.004(4) 0.030(4) -0.011(4) C12 0.058(4) 0.037(4) 0.036(3) 0.011(3) 0.016(3) -0.004(3) C13 0.103(8) 0.056(6) 0.140(10) -0.022(6) 0.070(8) -0.036(6) C14 0.085(7) 0.101(8) 0.103(8) -0.024(6) 0.059(7) -0.028(7) C15 0.081(7) 0.108(8) 0.096(8) -0.002(6) 0.026(6) -0.012(6) 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 Ag1 S1 . . 2.596(2) yes Ag1 S2 . . 2.660(2) yes Ag1 S3 . . 2.571(2) yes Ag1 S4 . 3_556 2.460(2) yes Ag2 S1 . . 2.443(2) yes Ag2 S4 . . 2.645(2) yes Ag2 S5 . . 2.560(2) yes Ag2 S6 . . 2.577(2) yes S1 C1 . . 1.824(6) no S1 C6 . . 1.822(6) no S2 C2 . . 1.821(7) no S2 C3 . . 1.811(7) no S3 C4 . . 1.814(7) no S3 C5 . . 1.824(7) no S4 C7 . . 1.834(7) no S4 C12 . . 1.828(6) no S5 C8 . . 1.814(7) no S5 C9 . . 1.816(9) no S6 C10 . . 1.801(8) no S6 C11 . . 1.796(8) no S7 O1 . . 1.381(8) no S7 O2 . . 1.410(8) no S7 O3 . . 1.359(8) no S7 C13 . . 1.750(10) no S8 O4 . . 1.417(7) no S8 O5 . . 1.423(6) no S8 O6 . . 1.415(6) no S8 C14 . . 1.790(10) no F1 C13 . . 1.250(10) no F2 C13 . . 1.260(10) no F3 C13 . . 1.440(10) no F4 C14 . . 1.300(10) no F5 C14 . . 1.340(10) no F6 C14 . . 1.310(10) no O7 N1 . . 1.188(9) no O8 N1 . . 1.193(10) no N1 C15 . . 1.430(10) no C1 C2 . . 1.511(9) no C1 H1 . . 0.950 no C1 H2 . . 0.950 no C2 H3 . . 0.950 no C2 H4 . . 0.950 no C3 C4 . . 1.520(9) no C3 H5 . . 0.950 no C3 H6 . . 0.950 no C4 H7 . . 0.950 no C4 H8 . . 0.950 no C5 C6 . . 1.511(9) no C5 H9 . . 0.950 no C5 H10 . . 0.950 no C6 H11 . . 0.950 no C6 H12 . . 0.950 no C7 C8 . . 1.516(9) no C7 H13 . . 0.950 no C7 H14 . . 0.950 no C8 H15 . . 0.950 no C8 H16 . . 0.950 no C9 C10 . . 1.500(10) no C9 H17 . . 0.950 no C9 H18 . . 0.950 no C10 H19 . . 0.950 no C10 H20 . . 0.950 no C11 C12 . . 1.500(10) no C11 H21 . . 0.950 no C11 H22 . . 0.950 no C12 H23 . . 0.950 no C12 H24 . . 0.950 no C15 H25 . . 0.950 no C15 H26 . . 0.950 no C15 H27 . . 0.950 no loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ag Ag -0.897 1.101 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; S S 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; F F 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N N 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag S1 Ag1 S2 1_555 1_555 82.71(5) yes S1 Ag1 S3 1_555 1_555 84.21(5) yes S1 Ag1 S4 1_555 3_556 133.82(5) yes S2 Ag1 S3 1_555 1_555 83.96(5) yes S2 Ag1 S4 1_555 3_556 119.15(6) yes S3 Ag1 S4 1_555 3_556 134.47(6) yes S1 Ag2 S4 1_555 1_555 132.32(5) yes S1 Ag2 S5 1_555 1_555 131.98(6) yes S1 Ag2 S6 1_555 1_555 123.01(6) yes S4 Ag2 S5 1_555 1_555 83.76(6) yes S4 Ag2 S6 1_555 1_555 83.47(5) yes S5 Ag2 S6 1_555 1_555 85.60(6) yes Ag1 S1 Ag2 1_555 1_555 134.02(7) yes Ag1 S1 C1 1_555 1_555 104.4(2) no Ag1 S1 C6 1_555 1_555 97.7(2) no Ag2 S1 C1 1_555 1_555 108.9(2) no Ag2 S1 C6 1_555 1_555 104.3(2) no C1 S1 C6 1_555 1_555 103.5(3) no Ag1 S2 C2 1_555 1_555 97.6(2) no Ag1 S2 C3 1_555 1_555 101.6(2) no C2 S2 C3 1_555 1_555 102.4(3) no Ag1 S3 C4 1_555 1_555 99.3(2) no Ag1 S3 C5 1_555 1_555 103.1(2) no C4 S3 C5 1_555 1_555 102.6(3) no Ag1 S4 Ag2 3_556 1_555 139.36(7) yes Ag1 S4 C7 3_556 1_555 106.7(2) no Ag1 S4 C12 3_556 1_555 103.2(2) no Ag2 S4 C7 1_555 1_555 97.8(2) no Ag2 S4 C12 1_555 1_555 101.8(2) no C7 S4 C12 1_555 1_555 103.6(3) no Ag2 S5 C8 1_555 1_555 104.3(2) no Ag2 S5 C9 1_555 1_555 96.6(3) no C8 S5 C9 1_555 1_555 102.5(4) no Ag2 S6 C10 1_555 1_555 101.7(3) no Ag2 S6 C11 1_555 1_555 98.9(2) no C10 S6 C11 1_555 1_555 103.3(3) no O1 S7 O2 1_555 1_555 108.9(7) no O1 S7 O3 1_555 1_555 115.3(8) no O1 S7 C13 1_555 1_555 101.8(6) no O2 S7 O3 1_555 1_555 117.0(7) no O2 S7 C13 1_555 1_555 105.2(5) no O3 S7 C13 1_555 1_555 107.0(6) no O4 S8 O5 1_555 1_555 114.1(5) no O4 S8 O6 1_555 1_555 115.9(4) no O4 S8 C14 1_555 1_555 103.0(5) no O5 S8 O6 1_555 1_555 114.9(4) no O5 S8 C14 1_555 1_555 104.2(6) no O6 S8 C14 1_555 1_555 102.5(4) no O7 N1 O8 1_555 1_555 120.3(9) no O7 N1 C15 1_555 1_555 122.8(8) no O8 N1 C15 1_555 1_555 116.8(9) no S1 C1 C2 1_555 1_555 113.5(4) no S1 C1 H1 1_555 1_555 108.5 no S1 C1 H2 1_555 1_555 108.5 no C2 C1 H1 1_555 1_555 108.5 no C2 C1 H2 1_555 1_555 108.5 no H1 C1 H2 1_555 1_555 109.5 no S2 C2 C1 1_555 1_555 117.2(4) no S2 C2 H3 1_555 1_555 107.5 no S2 C2 H4 1_555 1_555 107.5 no C1 C2 H3 1_555 1_555 107.5 no C1 C2 H4 1_555 1_555 107.5 no H3 C2 H4 1_555 1_555 109.5 no S2 C3 C4 1_555 1_555 115.6(5) no S2 C3 H5 1_555 1_555 107.9 no S2 C3 H6 1_555 1_555 107.9 no C4 C3 H5 1_555 1_555 107.9 no C4 C3 H6 1_555 1_555 107.9 no H5 C3 H6 1_555 1_555 109.5 no S3 C4 C3 1_555 1_555 118.1(4) no S3 C4 H7 1_555 1_555 107.3 no S3 C4 H8 1_555 1_555 107.3 no C3 C4 H7 1_555 1_555 107.3 no C3 C4 H8 1_555 1_555 107.3 no H7 C4 H8 1_555 1_555 109.5 no S3 C5 C6 1_555 1_555 115.3(5) no S3 C5 H9 1_555 1_555 108.0 no S3 C5 H10 1_555 1_555 108.0 no C6 C5 H9 1_555 1_555 108.0 no C6 C5 H10 1_555 1_555 108.0 no H9 C5 H10 1_555 1_555 109.5 no S1 C6 C5 1_555 1_555 116.6(4) no S1 C6 H11 1_555 1_555 107.7 no S1 C6 H12 1_555 1_555 107.7 no C5 C6 H11 1_555 1_555 107.7 no C5 C6 H12 1_555 1_555 107.7 no H11 C6 H12 1_555 1_555 109.5 no S4 C7 C8 1_555 1_555 116.8(5) no S4 C7 H13 1_555 1_555 107.6 no S4 C7 H14 1_555 1_555 107.6 no C8 C7 H13 1_555 1_555 107.6 no C8 C7 H14 1_555 1_555 107.6 no H13 C7 H14 1_555 1_555 109.5 no S5 C8 C7 1_555 1_555 115.5(5) no S5 C8 H15 1_555 1_555 108.0 no S5 C8 H16 1_555 1_555 108.0 no C7 C8 H15 1_555 1_555 108.0 no C7 C8 H16 1_555 1_555 108.0 no H15 C8 H16 1_555 1_555 109.5 no S5 C9 C10 1_555 1_555 118.5(5) no S5 C9 H17 1_555 1_555 107.2 no S5 C9 H18 1_555 1_555 107.2 no C10 C9 H17 1_555 1_555 107.2 no C10 C9 H18 1_555 1_555 107.2 no H17 C9 H18 1_555 1_555 109.5 no S6 C10 C9 1_555 1_555 115.6(5) no S6 C10 H19 1_555 1_555 107.9 no S6 C10 H20 1_555 1_555 107.9 no C9 C10 H19 1_555 1_555 107.9 no C9 C10 H20 1_555 1_555 107.9 no H19 C10 H20 1_555 1_555 109.5 no S6 C11 C12 1_555 1_555 118.3(5) no S6 C11 H21 1_555 1_555 107.2 no S6 C11 H22 1_555 1_555 107.2 no C12 C11 H21 1_555 1_555 107.2 no C12 C11 H22 1_555 1_555 107.2 no H21 C11 H22 1_555 1_555 109.5 no S4 C12 C11 1_555 1_555 114.2(5) no S4 C12 H23 1_555 1_555 108.3 no S4 C12 H24 1_555 1_555 108.3 no C11 C12 H23 1_555 1_555 108.3 no C11 C12 H24 1_555 1_555 108.3 no H23 C12 H24 1_555 1_555 109.5 no S7 C13 F1 1_555 1_555 117.8(8) no S7 C13 F2 1_555 1_555 118.9(8) no S7 C13 F3 1_555 1_555 104.9(9) no F1 C13 F2 1_555 1_555 111.0(10) no F1 C13 F3 1_555 1_555 100.2(9) no F2 C13 F3 1_555 1_555 99.9(9) no S8 C14 F4 1_555 1_555 112.1(8) no S8 C14 F5 1_555 1_555 109.1(9) no S8 C14 F6 1_555 1_555 112.9(7) no F4 C14 F5 1_555 1_555 103.8(9) no F4 C14 F6 1_555 1_555 110.0(10) no F5 C14 F6 1_555 1_555 107.7(9) no N1 C15 H25 1_555 1_555 109.5 no N1 C15 H26 1_555 1_555 109.5 no N1 C15 H27 1_555 1_555 109.5 no H25 C15 H26 1_555 1_555 109.5 no H25 C15 H27 1_555 1_555 109.5 no H26 C15 H27 1_555 1_555 109.5 no _cod_database_fobs_code 2012648 _journal_paper_doi 10.1107/S0108270102001075