# Supplementary Material (ESI) for Perkin Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 207/473 #Data of compound 1 data_General _audit_creation_date 'Tue May 30 10:52:46 2000' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #------------------------------------------------------------------------------ # SUBMISSION DETAILS _publ_contact_author_name ' Takanori Suzuki' _publ_contact_author_address ; ENTER ADDRESS ; _publ_contact_author_email ' tak@sci.hokudai.ac.jp' _publ_contact_author_fax ' +81-11-746-2557 ' _publ_contact_author_phone ' +81-11-706-2612' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' J. Chem. Soc., Perkin Trans. 1' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #------------------------------------------------------------------------------ # TITLE AND AUTHOR LIST _publ_section_title ; Preparation, structures, and unique redox reactions of novel 2,2'-(2,2-dimethylpropane-1,3-diylidene)bis(1,3-benzodithiole)-type electron donors fused with a naphthalene ring ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #------------------------------------------------------------------------------ # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1999). teXsan. Single Crystal Structure Analysis Software. Version 1.10. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #------------------------------------------------------------------------------ data_yoshino_1_3-bis(benzodithi #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C29 H20 S4 ' _chemical_formula_moiety 'C29 H20 S4 ' _chemical_formula_weight 496.72 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P -4 21 c ' _symmetry_Int_Tables_number 114 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 -y,x,-z 1/2+y,1/2+x,1/2+z y,-x,-z 1/2-y,1/2-x,1/2+z _cell_length_a 27.004(8) _cell_length_b 27.004(8) _cell_length_c 6.429(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4687(2) _cell_formula_units_Z 8 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 193 #------------------------------------------------------------------------------ _exptl_crystal_description 'rod' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.408 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.422 _exptl_absorpt_correction_type none #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type ? _diffrn_reflns_number 14667 _diffrn_reflns_av_R_equivalents 0.021 _diffrn_reflns_theta_max 27.50 _diffrn_measured_fraction_theta_max 0.9387 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.9387 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 8 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 2869 _reflns_number_gt 2365 _reflns_threshold_expression F^2^>3.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0333 _refine_ls_wR_factor_ref 0.0481 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 2365 _refine_ls_number_parameters 299 _refine_ls_goodness_of_fit_ref 1.443 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]' _refine_ls_shift/su_max 0.0075 _refine_diff_density_max 0.19 _refine_diff_density_min -0.17 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack 0.52(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;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) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S(1) S -0.12709(3) 0.21621(4) 0.5414(2) 0.0621(3) Uani 1.00 d . . . S(2) S -0.13310(3) 0.28943(3) 0.2024(1) 0.0467(2) Uani 1.00 d . . . S(3) S 0.08094(3) 0.20380(3) 0.1663(1) 0.0443(2) Uani 1.00 d . . . S(4) S 0.02564(3) 0.15103(3) 0.4910(1) 0.0521(2) Uani 1.00 d . . . C(1) C 0.02762(10) 0.25442(10) 0.4584(4) 0.0346(6) Uani 1.00 d . . . C(2) C -0.0137(1) 0.2666(1) 0.6167(4) 0.0386(7) Uani 1.00 d . . . C(3) C -0.05432(10) 0.28758(10) 0.4706(4) 0.0354(6) Uani 1.00 d . . . C(4) C -0.0378(1) 0.33386(10) 0.3645(4) 0.0362(6) Uani 1.00 d . . . C(5) C -0.0686(1) 0.3739(1) 0.3348(5) 0.0434(7) Uani 1.00 d . . . C(6) C -0.0514(1) 0.4179(1) 0.2379(5) 0.0479(8) Uani 1.00 d . . . C(7) C -0.0035(1) 0.42181(10) 0.1754(5) 0.0447(7) Uani 1.00 d . . . C(8) C 0.0805(1) 0.3864(1) 0.1569(5) 0.0427(7) Uani 1.00 d . . . C(9) C 0.1135(1) 0.3498(1) 0.2054(5) 0.0436(7) Uani 1.00 d . . . C(10) C 0.0965(1) 0.30658(10) 0.3076(5) 0.0395(6) Uani 1.00 d . . . C(11) C 0.04719(10) 0.29964(9) 0.3523(4) 0.0331(6) Uani 1.00 d . . . C(12) C 0.0129(1) 0.33844(9) 0.3074(4) 0.0333(6) Uani 1.00 d . . . C(13) C 0.0304(1) 0.38237(9) 0.2106(4) 0.0373(6) Uani 1.00 d . . . C(14) C 0.0040(1) 0.3071(1) 0.7709(4) 0.0471(8) Uani 1.00 d . . . C(15) C -0.0296(1) 0.2236(1) 0.7558(5) 0.0456(8) Uani 1.00 d . . . C(16) C -0.0975(1) 0.2670(1) 0.4196(5) 0.0407(7) Uani 1.00 d . . . C(17) C -0.17166(10) 0.2061(1) 0.3517(5) 0.0457(7) Uani 1.00 d . . . C(18) C -0.2050(1) 0.1661(1) 0.3593(6) 0.0549(9) Uani 1.00 d . . . C(19) C -0.2402(1) 0.1614(1) 0.2051(7) 0.0590(9) Uani 1.00 d . . . C(20) C -0.2424(1) 0.1946(1) 0.0433(7) 0.0580(9) Uani 1.00 d . . . C(21) C -0.2095(1) 0.2342(1) 0.0324(6) 0.0495(8) Uani 1.00 d . . . C(22) C -0.17428(10) 0.2394(1) 0.1905(5) 0.0426(7) Uani 1.00 d . . . C(23) C 0.04203(10) 0.2097(1) 0.3887(4) 0.0353(6) Uani 1.00 d . . . C(24) C 0.0811(1) 0.1392(1) 0.1505(5) 0.0423(7) Uani 1.00 d . . . C(25) C 0.1061(1) 0.1127(1) -0.0018(6) 0.0512(8) Uani 1.00 d . . . C(26) C 0.1041(1) 0.0618(1) -0.0033(7) 0.0598(9) Uani 1.00 d . . . C(27) C 0.0781(1) 0.0370(1) 0.1472(7) 0.063(1) Uani 1.00 d . . . C(28) C 0.0534(1) 0.0628(1) 0.3048(8) 0.0594(9) Uani 1.00 d . . . C(29) C 0.0553(1) 0.1146(1) 0.3053(6) 0.0448(7) Uani 1.00 d . . . H(1) H -0.1023 0.3727 0.3811 0.0521 Uiso 1.00 calc . . . H(2) H -0.0747 0.4447 0.2172 0.0564 Uiso 1.00 calc . . . H(3) H 0.0070 0.4517 0.1072 0.0529 Uiso 1.00 calc . . . H(4) H 0.0913 0.4159 0.0856 0.0526 Uiso 1.00 calc . . . H(5) H 0.1480 0.3532 0.1717 0.0555 Uiso 1.00 calc . . . H(6) H 0.1201 0.2814 0.3476 0.0487 Uiso 1.00 calc . . . H(7) H 0.0311 0.2950 0.8537 0.0574 Uiso 1.00 calc . . . H(8) H 0.0148 0.3359 0.6983 0.0574 Uiso 1.00 calc . . . H(9) H -0.0223 0.3163 0.8634 0.0574 Uiso 1.00 calc . . . H(10) H -0.0552 0.2338 0.8471 0.0576 Uiso 1.00 calc . . . H(11) H -0.0409 0.1967 0.6729 0.0576 Uiso 1.00 calc . . . H(12) H -0.0019 0.2125 0.8369 0.0576 Uiso 1.00 calc . . . H(13) H -0.2035 0.1424 0.4727 0.0661 Uiso 1.00 calc . . . H(14) H -0.2629 0.1336 0.2114 0.0722 Uiso 1.00 calc . . . H(15) H -0.2669 0.1915 -0.0670 0.0727 Uiso 1.00 calc . . . H(16) H -0.2104 0.2582 -0.0798 0.0602 Uiso 1.00 calc . . . H(17) H 0.1241 0.1307 -0.1095 0.0606 Uiso 1.00 calc . . . H(18) H 0.1221 0.0433 -0.1110 0.0739 Uiso 1.00 calc . . . H(19) H 0.0766 0.0010 0.1502 0.0770 Uiso 1.00 calc . . . H(20) H 0.0347 0.0450 0.4117 0.0729 Uiso 1.00 calc . . . 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 S(1) 0.0473(4) 0.0839(6) 0.0550(5) -0.0182(4) -0.0047(4) 0.0328(5) S(2) 0.0430(4) 0.0498(4) 0.0472(4) -0.0060(3) -0.0100(3) 0.0127(4) S(3) 0.0559(4) 0.0345(3) 0.0426(4) -0.0003(3) 0.0061(4) -0.0004(3) S(4) 0.0665(5) 0.0360(4) 0.0538(5) -0.0012(3) 0.0070(4) 0.0096(4) C(1) 0.039(1) 0.035(1) 0.029(1) -0.0037(10) -0.0051(10) 0.0030(10) C(2) 0.045(1) 0.042(1) 0.029(1) 0.003(1) -0.0041(9) 0.004(1) C(3) 0.041(1) 0.039(1) 0.026(1) 0.0040(10) -0.001(1) 0.000(1) C(4) 0.045(1) 0.035(1) 0.028(1) 0.002(1) -0.006(1) -0.001(1) C(5) 0.051(2) 0.038(1) 0.042(2) 0.007(1) -0.007(1) -0.006(1) C(6) 0.066(2) 0.033(1) 0.044(2) 0.013(1) -0.013(1) -0.003(1) C(7) 0.069(2) 0.028(1) 0.037(2) 0.000(1) -0.007(1) -0.001(1) C(8) 0.058(1) 0.037(1) 0.033(1) -0.009(1) 0.002(1) 0.000(1) C(9) 0.051(2) 0.041(1) 0.039(1) -0.007(1) 0.006(1) -0.001(1) C(10) 0.044(1) 0.036(1) 0.038(1) -0.003(1) -0.001(1) -0.003(1) C(11) 0.043(1) 0.031(1) 0.026(1) 0.0020(9) -0.002(1) -0.0036(10) C(12) 0.047(1) 0.031(1) 0.022(1) -0.0027(9) -0.005(1) -0.0014(10) C(13) 0.056(1) 0.029(1) 0.026(1) -0.0024(10) -0.007(1) -0.004(1) C(14) 0.061(2) 0.053(2) 0.027(1) 0.001(1) -0.005(1) -0.003(1) C(15) 0.051(2) 0.053(2) 0.033(2) -0.001(1) 0.002(1) 0.010(1) C(16) 0.042(1) 0.046(1) 0.035(1) 0.005(1) 0.002(1) 0.004(1) C(17) 0.031(1) 0.052(1) 0.054(2) 0.003(1) 0.006(1) 0.008(1) C(18) 0.039(1) 0.049(2) 0.077(2) -0.002(1) 0.014(1) 0.011(2) C(19) 0.042(2) 0.048(2) 0.087(2) -0.005(1) 0.007(2) -0.005(2) C(20) 0.046(2) 0.053(2) 0.075(2) 0.000(1) -0.007(2) -0.014(1) C(21) 0.047(2) 0.048(2) 0.054(2) 0.003(1) -0.010(1) -0.003(2) C(22) 0.033(1) 0.044(1) 0.051(2) 0.0043(9) 0.001(1) 0.000(1) C(23) 0.037(1) 0.036(1) 0.033(1) -0.004(1) -0.0077(9) 0.004(1) C(24) 0.041(1) 0.037(1) 0.050(2) 0.005(1) -0.010(1) -0.001(1) C(25) 0.051(2) 0.044(1) 0.058(2) 0.006(1) -0.004(2) -0.009(1) C(26) 0.056(2) 0.046(1) 0.077(2) 0.013(1) -0.015(2) -0.016(2) C(27) 0.067(2) 0.037(2) 0.086(3) 0.007(1) -0.017(2) -0.007(1) C(28) 0.062(2) 0.033(1) 0.084(2) 0.002(1) -0.004(2) 0.010(2) C(29) 0.044(1) 0.034(1) 0.057(2) 0.003(1) -0.013(1) 0.002(1) #------------------------------------------------------------------------------ _computing_data_collection '.' _computing_cell_refinement '.' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution DirectMethod _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; 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 S(1) C(16) 1.769(4) . . yes S(1) C(17) 1.735(4) . . yes S(2) C(16) 1.800(4) . . yes S(2) C(22) 1.751(4) . . yes S(3) C(23) 1.781(4) . . yes S(3) C(24) 1.746(3) . . yes S(4) C(23) 1.773(3) . . yes S(4) C(29) 1.742(4) . . yes C(1) C(2) 1.545(5) . . yes C(1) C(11) 1.495(4) . . yes C(1) C(23) 1.345(5) . . yes C(2) C(3) 1.552(4) . . yes C(2) C(14) 1.551(5) . . yes C(2) C(15) 1.528(5) . . yes C(3) C(4) 1.492(4) . . yes C(3) C(16) 1.334(5) . . yes C(4) C(5) 1.378(4) . . yes C(4) C(12) 1.422(5) . . yes C(5) C(6) 1.421(5) . . yes C(6) C(7) 1.358(6) . . yes C(7) C(13) 1.422(5) . . yes C(8) C(9) 1.366(5) . . yes C(8) C(13) 1.403(5) . . yes C(9) C(10) 1.415(5) . . yes C(10) C(11) 1.375(4) . . yes C(11) C(12) 1.428(4) . . yes C(12) C(13) 1.420(4) . . yes C(17) C(18) 1.405(5) . . yes C(17) C(22) 1.375(6) . . yes C(18) C(19) 1.381(7) . . yes C(19) C(20) 1.375(7) . . yes C(20) C(21) 1.391(5) . . yes C(21) C(22) 1.399(6) . . yes C(24) C(25) 1.389(6) . . yes C(24) C(29) 1.385(5) . . yes C(25) C(26) 1.374(5) . . yes C(26) C(27) 1.370(7) . . yes C(27) C(28) 1.397(7) . . yes C(28) C(29) 1.401(5) . . yes #------------------------------------------------------------------------------ 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 C(16) S(1) C(17) 97.1(2) . 1_555 1_555 yes C(16) S(2) C(22) 96.5(2) . 1_555 1_555 yes C(23) S(3) C(24) 97.9(2) . 1_555 1_555 yes C(23) S(4) C(29) 97.8(2) . 1_555 1_555 yes C(2) C(1) C(11) 112.5(3) . 1_555 1_555 yes C(2) C(1) C(23) 128.3(3) . 1_555 1_555 yes C(11) C(1) C(23) 118.6(3) . 1_555 1_555 yes C(1) C(2) C(3) 100.9(3) . 1_555 1_555 yes C(1) C(2) C(14) 110.4(3) . 1_555 1_555 yes C(1) C(2) C(15) 115.3(3) . 1_555 1_555 yes C(3) C(2) C(14) 110.3(3) . 1_555 1_555 yes C(3) C(2) C(15) 115.7(3) . 1_555 1_555 yes C(14) C(2) C(15) 104.4(3) . 1_555 1_555 yes C(2) C(3) C(4) 111.8(3) . 1_555 1_555 yes C(2) C(3) C(16) 128.0(3) . 1_555 1_555 yes C(4) C(3) C(16) 119.9(3) . 1_555 1_555 yes C(3) C(4) C(5) 122.6(3) . 1_555 1_555 yes C(3) C(4) C(12) 118.6(3) . 1_555 1_555 yes C(5) C(4) C(12) 118.6(3) . 1_555 1_555 yes C(4) C(5) C(6) 121.3(3) . 1_555 1_555 yes C(5) C(6) C(7) 120.4(3) . 1_555 1_555 yes C(6) C(7) C(13) 120.5(3) . 1_555 1_555 yes C(9) C(8) C(13) 121.1(3) . 1_555 1_555 yes C(8) C(9) C(10) 119.5(3) . 1_555 1_555 yes C(9) C(10) C(11) 121.5(3) . 1_555 1_555 yes C(1) C(11) C(10) 123.3(3) . 1_555 1_555 yes C(1) C(11) C(12) 117.5(3) . 1_555 1_555 yes C(10) C(11) C(12) 119.0(3) . 1_555 1_555 yes C(4) C(12) C(11) 120.5(3) . 1_555 1_555 yes C(4) C(12) C(13) 120.3(3) . 1_555 1_555 yes C(11) C(12) C(13) 119.1(3) . 1_555 1_555 yes C(7) C(13) C(8) 121.6(3) . 1_555 1_555 yes C(7) C(13) C(12) 118.8(3) . 1_555 1_555 yes C(8) C(13) C(12) 119.5(3) . 1_555 1_555 yes S(1) C(16) S(2) 111.4(2) . 1_555 1_555 yes S(1) C(16) C(3) 127.5(3) . 1_555 1_555 yes S(2) C(16) C(3) 121.1(3) . 1_555 1_555 yes S(1) C(17) C(18) 122.7(3) . 1_555 1_555 yes S(1) C(17) C(22) 117.5(3) . 1_555 1_555 yes C(18) C(17) C(22) 119.7(4) . 1_555 1_555 yes C(17) C(18) C(19) 119.2(4) . 1_555 1_555 yes C(18) C(19) C(20) 120.8(4) . 1_555 1_555 yes C(19) C(20) C(21) 120.8(4) . 1_555 1_555 yes C(20) C(21) C(22) 118.4(4) . 1_555 1_555 yes S(2) C(22) C(17) 116.1(3) . 1_555 1_555 yes S(2) C(22) C(21) 122.8(3) . 1_555 1_555 yes C(17) C(22) C(21) 121.1(3) . 1_555 1_555 yes S(3) C(23) S(4) 111.4(2) . 1_555 1_555 yes S(3) C(23) C(1) 121.2(3) . 1_555 1_555 yes S(4) C(23) C(1) 127.3(3) . 1_555 1_555 yes S(3) C(24) C(25) 123.9(3) . 1_555 1_555 yes S(3) C(24) C(29) 115.9(3) . 1_555 1_555 yes C(25) C(24) C(29) 120.1(3) . 1_555 1_555 yes C(24) C(25) C(26) 120.2(4) . 1_555 1_555 yes C(25) C(26) C(27) 120.2(4) . 1_555 1_555 yes C(26) C(27) C(28) 120.9(4) . 1_555 1_555 yes C(27) C(28) C(29) 118.8(4) . 1_555 1_555 yes S(4) C(29) C(24) 116.9(3) . 1_555 1_555 yes S(4) C(29) C(28) 123.3(4) . 1_555 1_555 yes C(24) C(29) C(28) 119.8(4) . 1_555 1_555 yes #------------------------------------------------------------------------------ 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 S(1) C(16) S(2) C(22) -11.8(2) 1_555 1_555 1_555 1_555 yes S(1) C(16) C(3) C(2) 13.9(6) 1_555 1_555 1_555 1_555 yes S(1) C(16) C(3) C(4) -173.2(3) 1_555 1_555 1_555 1_555 yes S(1) C(17) C(18) C(19) 178.2(3) 1_555 1_555 1_555 1_555 yes S(1) C(17) C(22) S(2) -2.0(4) 1_555 1_555 1_555 1_555 yes S(1) C(17) C(22) C(21) -179.4(3) 1_555 1_555 1_555 1_555 yes S(2) C(16) S(1) C(17) 11.0(2) 1_555 1_555 1_555 1_555 yes S(2) C(16) C(3) C(2) -165.0(3) 1_555 1_555 1_555 1_555 yes S(2) C(16) C(3) C(4) 7.8(5) 1_555 1_555 1_555 1_555 yes S(2) C(22) C(17) C(18) 177.0(3) 1_555 1_555 1_555 1_555 yes S(2) C(22) C(21) C(20) -176.4(3) 1_555 1_555 1_555 1_555 yes S(3) C(23) S(4) C(29) -2.6(2) 1_555 1_555 1_555 1_555 yes S(3) C(23) C(1) C(2) 166.3(3) 1_555 1_555 1_555 1_555 yes S(3) C(23) C(1) C(11) -3.3(4) 1_555 1_555 1_555 1_555 yes S(3) C(24) C(25) C(26) -179.8(3) 1_555 1_555 1_555 1_555 yes S(3) C(24) C(29) S(4) 0.9(4) 1_555 1_555 1_555 1_555 yes S(3) C(24) C(29) C(28) 180.0(3) 1_555 1_555 1_555 1_555 yes S(4) C(23) S(3) C(24) 3.0(2) 1_555 1_555 1_555 1_555 yes S(4) C(23) C(1) C(2) -12.2(5) 1_555 1_555 1_555 1_555 yes S(4) C(23) C(1) C(11) 178.1(2) 1_555 1_555 1_555 1_555 yes S(4) C(29) C(24) C(25) 179.4(3) 1_555 1_555 1_555 1_555 yes S(4) C(29) C(28) C(27) 179.3(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -63.3(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(16) 110.0(4) 1_555 1_555 1_555 1_555 yes C(1) C(11) C(10) C(9) 179.5(3) 1_555 1_555 1_555 1_555 yes C(1) C(11) C(12) C(4) 0.6(4) 1_555 1_555 1_555 1_555 yes C(1) C(11) C(12) C(13) 178.7(3) 1_555 1_555 1_555 1_555 yes C(1) C(23) S(3) C(24) -175.7(3) 1_555 1_555 1_555 1_555 yes C(1) C(23) S(4) C(29) 176.0(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(11) C(10) 140.7(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(11) C(12) -35.5(4) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -139.9(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(12) 34.7(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(11) 64.1(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(23) -106.1(4) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 178.4(3) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(12) C(11) -0.4(4) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(12) C(13) -178.5(3) 1_555 1_555 1_555 1_555 yes C(3) C(16) S(1) C(17) -168.1(3) 1_555 1_555 1_555 1_555 yes C(3) C(16) S(2) C(22) 167.3(3) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(14) 53.4(4) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(15) 171.6(3) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) -1.2(6) 1_555 1_555 1_555 1_555 yes C(4) C(12) C(11) C(10) -175.7(3) 1_555 1_555 1_555 1_555 yes C(4) C(12) C(13) C(7) 1.1(5) 1_555 1_555 1_555 1_555 yes C(4) C(12) C(13) C(8) 179.5(3) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(3) C(16) 46.2(5) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(12) C(11) 174.4(3) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(12) C(13) -3.7(5) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(13) -1.6(5) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(4) C(12) 3.8(5) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(13) C(8) -176.8(3) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(13) C(12) 1.6(5) 1_555 1_555 1_555 1_555 yes C(7) C(13) C(8) C(9) 175.1(3) 1_555 1_555 1_555 1_555 yes C(7) C(13) C(12) C(11) -177.0(3) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(11) 2.6(5) 1_555 1_555 1_555 1_555 yes C(8) C(13) C(12) C(11) 1.4(5) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(13) C(12) -3.3(5) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) C(12) -4.4(5) 1_555 1_555 1_555 1_555 yes C(10) C(9) C(8) C(13) 1.4(5) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(1) C(23) -48.1(4) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) 2.4(5) 1_555 1_555 1_555 1_555 yes C(11) C(1) C(2) C(14) -52.6(4) 1_555 1_555 1_555 1_555 yes C(11) C(1) C(2) C(15) -170.6(3) 1_555 1_555 1_555 1_555 yes C(12) C(4) C(3) C(16) -139.2(3) 1_555 1_555 1_555 1_555 yes C(12) C(11) C(1) C(23) 135.8(3) 1_555 1_555 1_555 1_555 yes C(14) C(2) C(1) C(23) 137.3(3) 1_555 1_555 1_555 1_555 yes C(14) C(2) C(3) C(16) -133.3(4) 1_555 1_555 1_555 1_555 yes C(15) C(2) C(1) C(23) 19.3(5) 1_555 1_555 1_555 1_555 yes C(15) C(2) C(3) C(16) -15.1(5) 1_555 1_555 1_555 1_555 yes C(16) S(1) C(17) C(18) 175.2(3) 1_555 1_555 1_555 1_555 yes C(16) S(1) C(17) C(22) -5.8(3) 1_555 1_555 1_555 1_555 yes C(16) S(2) C(22) C(17) 8.5(3) 1_555 1_555 1_555 1_555 yes C(16) S(2) C(22) C(21) -174.1(3) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(20) 1.4(6) 1_555 1_555 1_555 1_555 yes C(17) C(22) C(21) C(20) 0.9(6) 1_555 1_555 1_555 1_555 yes C(18) C(17) C(22) C(21) -0.4(6) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(20) C(21) -0.9(7) 1_555 1_555 1_555 1_555 yes C(19) C(18) C(17) C(22) -0.7(6) 1_555 1_555 1_555 1_555 yes C(19) C(20) C(21) C(22) -0.3(6) 1_555 1_555 1_555 1_555 yes C(23) S(3) C(24) C(25) 179.2(3) 1_555 1_555 1_555 1_555 yes C(23) S(3) C(24) C(29) -2.4(3) 1_555 1_555 1_555 1_555 yes C(23) S(4) C(29) C(24) 1.1(3) 1_555 1_555 1_555 1_555 yes C(23) S(4) C(29) C(28) -177.9(3) 1_555 1_555 1_555 1_555 yes C(24) C(25) C(26) C(27) -0.9(6) 1_555 1_555 1_555 1_555 yes C(24) C(29) C(28) C(27) 0.3(6) 1_555 1_555 1_555 1_555 yes C(25) C(24) C(29) C(28) -1.5(6) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(28) -0.4(7) 1_555 1_555 1_555 1_555 yes C(26) C(25) C(24) C(29) 1.9(6) 1_555 1_555 1_555 1_555 yes C(26) C(27) C(28) C(29) 0.7(7) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ 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 S(3) C(19) 3.375(5) . 7_555 ? S(3) C(20) 3.511(4) . 7_555 ? S(4) C(27) 3.486(5) . 5_556 ? C(5) C(6) 3.304(5) . 6_455 ? C(6) C(6) 3.421(2) . 6_455 ? C(6) C(6) 3.421(2) . 6_454 ? C(6) C(7) 3.596(5) . 6_455 ? C(8) C(8) 3.453(2) . 8_555 ? C(8) C(8) 3.453(2) . 8_554 ? C(8) C(9) 3.459(5) . 8_554 ? C(9) C(9) 3.507(3) . 8_555 ? C(9) C(9) 3.507(3) . 8_554 ? C(12) C(14) 3.560(5) . 1_554 ? C(13) C(14) 3.554(5) . 1_554 ? C(21) C(22) 3.584(5) . 6_454 ? #------------------------------------------------------------------------------ #===END #Data of compound 2 #------------------------------------------------------------------------------ data_naphtho[2_3-b]_isomer #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C29 H20 S4 ' _chemical_formula_moiety 'C29 H20 S4 ' _chemical_formula_weight 496.72 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21/n 21/m 21/a' _symmetry_Int_Tables_number 62 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2-z -x,1/2+y,-z 1/2-x,-y,1/2+z -x,-y,-z 1/2-x,1/2+y,1/2+z x,1/2-y,z 1/2+x,y,1/2-z _cell_length_a 11.9083(3) _cell_length_b 20.3741(5) _cell_length_c 9.3598(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2270.9(1) _cell_formula_units_Z 4 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 203 #------------------------------------------------------------------------------ _exptl_crystal_description 'rod' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.453 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.436 _exptl_absorpt_correction_type none #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku Mercury CCD Camera' _diffrn_reflns_number 14631 _diffrn_reflns_av_R_equivalents 0.030 _diffrn_reflns_theta_max 26.73 _diffrn_measured_fraction_theta_max 1.5365 _diffrn_reflns_theta_full 26.73 _diffrn_measured_fraction_theta_full 1.5365 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 11 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4648 _reflns_number_gt 2065 _reflns_threshold_expression F^2^>3.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0299 _refine_ls_wR_factor_ref 0.0455 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 2065 _refine_ls_number_parameters 154 _refine_ls_goodness_of_fit_ref 1.332 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]' _refine_ls_shift/su_max 0.0017 _refine_diff_density_max 0.23 _refine_diff_density_min -0.15 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack 0.00000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source '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) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S(1) S 0.49571(3) 0.05960(2) 0.63840(4) 0.02827(9) Uani 1.00 d . . . S(2) S 0.67981(3) 0.10202(2) 0.82388(4) 0.03225(9) Uani 1.00 d . . . C(1) C 0.5444(1) 0.00174(6) 0.7619(1) 0.0268(3) Uani 1.00 d . . . C(2) C 0.4987(1) -0.06079(7) 0.7761(2) 0.0335(4) Uani 1.00 d . . . C(3) C 0.5410(1) -0.10260(7) 0.8797(2) 0.0405(4) Uani 1.00 d . . . C(4) C 0.6281(2) -0.08265(8) 0.9672(2) 0.0433(4) Uani 1.00 d . . . C(5) C 0.6745(1) -0.02046(8) 0.9539(2) 0.0391(4) Uani 1.00 d . . . C(6) C 0.6318(1) 0.02188(7) 0.8503(1) 0.0293(3) Uani 1.00 d . . . C(7) C 0.57119(10) 0.12724(6) 0.7072(1) 0.0223(3) Uani 1.00 d . . . C(8) C 0.55140(9) 0.19064(6) 0.6715(1) 0.0192(3) Uani 1.00 d . . . C(9) C 0.46891(9) 0.21485(6) 0.5680(1) 0.0183(3) Uani 1.00 d . . . C(10) C 0.39912(10) 0.18100(6) 0.4767(1) 0.0212(3) Uani 1.00 d . . . C(11) C 0.32486(9) 0.21522(6) 0.3852(1) 0.0219(3) Uani 1.00 d . . . C(12) C 0.2490(1) 0.18138(7) 0.2939(1) 0.0290(3) Uani 1.00 d . . . C(13) C 0.1778(1) 0.21567(8) 0.2070(2) 0.0345(4) Uani 1.00 d . . . C(14) C 0.6100(1) 0.2500 0.7407(2) 0.0199(4) Uani 1.00 d S . . C(15) C 0.5853(2) 0.2500 0.9022(2) 0.0254(4) Uani 1.00 d S . . C(16) C 0.7368(1) 0.2500 0.7060(2) 0.0259(4) Uani 1.00 d S . . H(1) H 0.4390 -0.0751 0.7151 0.0403 Uiso 1.00 calc . . . H(2) H 0.5091 -0.1451 0.8910 0.0483 Uiso 1.00 calc . . . H(3) H 0.6569 -0.1123 1.0379 0.0515 Uiso 1.00 calc . . . H(4) H 0.7355 -0.0063 1.0151 0.0465 Uiso 1.00 calc . . . H(5) H 0.4009 0.1340 0.4747 0.0251 Uiso 1.00 calc . . . H(6) H 0.2487 0.1344 0.2918 0.0344 Uiso 1.00 calc . . . H(7) H 0.1268 0.1932 0.1456 0.0411 Uiso 1.00 calc . . . H(8) H 0.5076 0.2500 0.9185 0.0301 Uiso 1.00 calc S . . H(9) H 0.6138 0.2105 0.9439 0.0301 Uiso 1.00 calc . . . H(10) H 0.7470 0.2500 0.6054 0.0313 Uiso 1.00 calc S . . H(11) H 0.7702 0.2108 0.7412 0.0313 Uiso 1.00 calc . . . 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 S(1) 0.0323(2) 0.0180(2) 0.0345(2) -0.0013(1) -0.0092(1) -0.0016(1) S(2) 0.0341(2) 0.0216(2) 0.0410(2) 0.0027(1) -0.0168(1) 0.0015(1) C(1) 0.0321(6) 0.0206(6) 0.0277(6) 0.0045(5) 0.0038(5) -0.0004(5) C(2) 0.0398(8) 0.0225(7) 0.0381(8) 0.0002(5) 0.0095(6) -0.0008(5) C(3) 0.0567(9) 0.0248(7) 0.0400(8) 0.0032(6) 0.0144(7) 0.0054(6) C(4) 0.0681(10) 0.0285(7) 0.0332(7) 0.0143(7) 0.0056(7) 0.0070(6) C(5) 0.059(1) 0.0278(7) 0.0304(7) 0.0116(6) -0.0054(6) 0.0007(6) C(6) 0.0379(7) 0.0209(6) 0.0292(6) 0.0068(5) -0.0007(5) -0.0021(5) C(7) 0.0223(5) 0.0202(6) 0.0243(6) 0.0001(4) -0.0034(4) -0.0023(5) C(8) 0.0174(5) 0.0215(6) 0.0187(6) 0.0004(4) -0.0006(4) -0.0021(4) C(9) 0.0162(5) 0.0220(6) 0.0168(6) 0.0011(4) 0.0019(4) -0.0002(4) C(10) 0.0194(5) 0.0235(6) 0.0209(5) 0.0002(4) 0.0006(4) -0.0028(5) C(11) 0.0172(5) 0.0308(7) 0.0177(6) -0.0005(4) 0.0001(4) -0.0019(5) C(12) 0.0251(6) 0.0364(7) 0.0255(6) -0.0033(5) -0.0041(5) -0.0040(5) C(13) 0.0264(7) 0.0515(9) 0.0256(7) -0.0046(6) -0.0103(5) -0.0032(6) C(14) 0.0197(7) 0.0192(8) 0.0208(8) 0.0000 -0.0037(6) 0.0000 C(15) 0.0345(9) 0.0221(9) 0.0197(8) 0.0000 -0.0030(7) 0.0000 C(16) 0.0195(8) 0.0257(9) 0.0326(9) 0.0000 -0.0051(7) 0.0000 #------------------------------------------------------------------------------ _computing_data_collection '.' _computing_cell_refinement '.' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; 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 S(1) C(1) 1.750(2) . . yes S(1) C(7) 1.767(1) . . yes S(2) C(6) 1.748(2) . . yes S(2) C(7) 1.769(1) . . yes C(1) C(2) 1.392(2) . . yes C(1) C(6) 1.391(2) . . yes C(2) C(3) 1.385(3) . . yes C(3) C(4) 1.383(3) . . yes C(4) C(5) 1.388(3) . . yes C(5) C(6) 1.394(2) . . yes C(7) C(8) 1.355(2) . . yes C(8) C(9) 1.465(2) . . yes C(8) C(14) 1.540(2) . . yes C(9) C(9) 1.432(3) . 7_555 yes C(9) C(10) 1.377(2) . . yes C(10) C(11) 1.414(2) . . yes C(11) C(11) 1.417(3) . 7_555 yes C(11) C(12) 1.421(2) . . yes C(12) C(13) 1.367(2) . . yes C(13) C(13) 1.399(4) . 7_555 yes C(14) C(15) 1.540(3) . . yes C(14) C(16) 1.544(3) . . yes #------------------------------------------------------------------------------ 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 C(1) S(1) C(7) 96.67(7) . 1_555 1_555 yes C(6) S(2) C(7) 96.86(7) . 1_555 1_555 yes S(1) C(1) C(2) 123.4(1) . 1_555 1_555 yes S(1) C(1) C(6) 116.2(1) . 1_555 1_555 yes C(2) C(1) C(6) 120.4(1) . 1_555 1_555 yes C(1) C(2) C(3) 119.2(2) . 1_555 1_555 yes C(2) C(3) C(4) 120.4(2) . 1_555 1_555 yes C(3) C(4) C(5) 120.9(2) . 1_555 1_555 yes C(4) C(5) C(6) 118.8(2) . 1_555 1_555 yes S(2) C(6) C(1) 115.9(1) . 1_555 1_555 yes S(2) C(6) C(5) 123.8(1) . 1_555 1_555 yes C(1) C(6) C(5) 120.3(2) . 1_555 1_555 yes S(1) C(7) S(2) 111.73(8) . 1_555 1_555 yes S(1) C(7) C(8) 124.4(1) . 1_555 1_555 yes S(2) C(7) C(8) 123.8(1) . 1_555 1_555 yes C(7) C(8) C(9) 126.9(1) . 1_555 1_555 yes C(7) C(8) C(14) 124.5(1) . 1_555 1_555 yes C(9) C(8) C(14) 108.5(1) . 1_555 1_555 yes C(8) C(9) C(9) 109.67(7) . 1_555 7_555 yes C(8) C(9) C(10) 130.3(1) . 1_555 1_555 yes C(9) C(9) C(10) 120.05(8) . 7_555 1_555 yes C(9) C(10) C(11) 120.4(1) . 1_555 1_555 yes C(10) C(11) C(11) 119.54(8) . 1_555 7_555 yes C(10) C(11) C(12) 121.4(1) . 1_555 1_555 yes C(11) C(11) C(12) 119.02(9) . 7_555 1_555 yes C(11) C(12) C(13) 120.3(1) . 1_555 1_555 yes C(12) C(13) C(13) 120.72(10) . 1_555 7_555 yes C(8) C(14) C(8) 103.5(1) . 1_555 7_555 yes C(8) C(14) C(15) 109.1(1) . 1_555 1_555 yes C(8) C(14) C(16) 110.8(1) . 1_555 1_555 yes C(8) C(14) C(15) 109.1(1) . 7_555 1_555 yes C(8) C(14) C(16) 110.8(1) . 7_555 1_555 yes C(15) C(14) C(16) 113.2(2) . 1_555 1_555 yes #------------------------------------------------------------------------------ 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 S(1) C(1) C(2) C(3) -178.3(1) 1_555 1_555 1_555 1_555 yes S(1) C(1) C(6) S(2) -0.1(2) 1_555 1_555 1_555 1_555 yes S(1) C(1) C(6) C(5) 178.7(1) 1_555 1_555 1_555 1_555 yes S(1) C(7) S(2) C(6) -15.68(9) 1_555 1_555 1_555 1_555 yes S(1) C(7) C(8) C(9) -2.4(2) 1_555 1_555 1_555 1_555 yes S(1) C(7) C(8) C(14) 174.5(1) 1_555 1_555 1_555 1_555 yes S(2) C(6) C(1) C(2) -178.8(1) 1_555 1_555 1_555 1_555 yes S(2) C(6) C(5) C(4) 178.6(1) 1_555 1_555 1_555 1_555 yes S(2) C(7) S(1) C(1) 15.58(9) 1_555 1_555 1_555 1_555 yes S(2) C(7) C(8) C(9) 175.1(1) 1_555 1_555 1_555 1_555 yes S(2) C(7) C(8) C(14) -8.0(2) 1_555 1_555 1_555 1_555 yes C(1) S(1) C(7) C(8) -166.6(1) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -0.5(3) 1_555 1_555 1_555 1_555 yes C(1) C(6) S(2) C(7) 9.8(1) 1_555 1_555 1_555 1_555 yes C(1) C(6) C(5) C(4) -0.2(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) S(1) C(7) 169.1(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(6) C(5) 0.1(2) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 0.4(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(6) 0.3(2) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 0.0(3) 1_555 1_555 1_555 1_555 yes C(5) C(6) S(2) C(7) -169.1(1) 1_555 1_555 1_555 1_555 yes C(6) S(2) C(7) C(8) 166.5(1) 1_555 1_555 1_555 1_555 yes C(6) C(1) S(1) C(7) -9.6(1) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(9) 176.2(1) 1_555 1_555 1_555 7_555 yes C(7) C(8) C(9) C(10) -5.2(2) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(14) C(8) -175.65(9) 1_555 1_555 1_555 7_555 yes C(7) C(8) C(14) C(15) -59.6(2) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(14) C(16) 65.6(2) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(9) C(8) 0.0 1_555 1_555 7_555 7_555 yes C(8) C(9) C(9) C(10) 178.8(1) 1_555 1_555 7_555 7_555 yes C(8) C(9) C(10) C(11) 179.7(1) 1_555 1_555 1_555 1_555 yes C(8) C(14) C(8) C(9) -1.7(2) 1_555 1_555 7_555 7_555 yes C(9) C(8) C(14) C(15) 117.7(1) 1_555 1_555 1_555 1_555 yes C(9) C(8) C(14) C(16) -117.1(1) 1_555 1_555 1_555 1_555 yes C(9) C(9) C(8) C(14) 1.1(1) 1_555 7_555 7_555 1_555 yes C(9) C(9) C(10) C(11) 1.8(1) 1_555 7_555 7_555 7_555 yes C(9) C(10) C(11) C(11) 1.7(1) 1_555 1_555 1_555 7_555 yes C(9) C(10) C(11) C(12) -177.6(1) 1_555 1_555 1_555 1_555 yes C(10) C(9) C(8) C(14) 177.5(1) 1_555 1_555 1_555 1_555 yes C(10) C(9) C(9) C(10) 0.0 1_555 1_555 7_555 7_555 yes C(10) C(11) C(11) C(10) 0.0 1_555 1_555 7_555 7_555 yes C(10) C(11) C(11) C(12) -179.4(1) 1_555 1_555 7_555 7_555 yes C(10) C(11) C(12) C(13) 179.7(1) 1_555 1_555 1_555 1_555 yes C(11) C(11) C(12) C(13) -0.3(2) 1_555 7_555 7_555 7_555 yes C(11) C(12) C(13) C(13) -0.4(2) 1_555 1_555 1_555 7_555 yes C(12) C(11) C(11) C(12) 0.0 1_555 1_555 7_555 7_555 yes C(12) C(13) C(13) C(12) 0.0 1_555 1_555 7_555 7_555 yes #------------------------------------------------------------------------------ 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 S(1) S(1) 3.5525(8) . 5_656 ? S(2) C(10) 3.591(1) . 8_556 ? C(3) C(12) 3.387(2) . 5_656 ? C(4) C(12) 3.487(2) . 5_656 ? C(9) C(16) 3.553(2) . 2_456 ? C(9) C(13) 3.579(2) . 8_555 ? C(11) C(15) 3.549(3) . 2_456 ? #----------------------------------------------------------------------------- #===END #Data of compound dihydro-4 #------------------------------------------------------------------------------ data_tsujity18 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C29 H22 S4 ' _chemical_formula_moiety '?' _chemical_formula_weight 498.73 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C m c 21 ' _symmetry_Int_Tables_number 36 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,z -x,-y,1/2+z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,z 1/2-x,1/2-y,1/2+z 1/2+x,1/2-y,1/2+z _cell_length_a 21.9307(8) _cell_length_b 15.1049(6) _cell_length_c 7.2110(3) _cell_angle_alpha 89 _cell_angle_beta 89 _cell_angle_gamma 90 _cell_volume 2388.7(1) _cell_formula_units_Z 4 _cell_measurement_reflns_used 15829 _cell_measurement_theta_min 1.6 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 213.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'rod' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.387 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.414 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_absorpt_correction_T_min 0.649 _exptl_absorpt_correction_T_max 0.959 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 1520 _diffrn_reflns_av_R_equivalents 0.032 _diffrn_reflns_theta_max ? _diffrn_measured_fraction_theta_max ? _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 0 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 0 _reflns_number_gt 1391 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.1741 _refine_ls_wR_factor_ref 0.0285 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 1391 _refine_ls_number_parameters 156 _refine_ls_goodness_of_fit_ref 3.370 _refine_ls_weighting_scheme unit _refine_ls_shift/su_max 24.8230 _refine_diff_density_max 2.94 _refine_diff_density_min -4.53 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;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) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.64626(4) 0.14619(5) 0.5460 0.0387(2) Uani 1.00 d . . . S2 S 0.58472(3) 0.07800(5) 0.2078(2) 0.0370(2) Uani 1.00 d . . . C1 C 0.5538(1) 0.2882(2) 0.2999(4) 0.0241(6) Uani 1.00 d . . . C2 C 0.5000 0.3292(2) 0.2327(6) 0.0221(8) Uani 1.00 d S . . C3 C 0.5000 0.4057(2) 0.1204(6) 0.0249(9) Uani 1.00 d S . . C4 C 0.5580(1) 0.4399(2) 0.0699(4) 0.0297(6) Uani 1.00 d . . . C5 C 0.6101(1) 0.3997(2) 0.1333(5) 0.0328(7) Uani 1.00 d . . . C6 C 0.6089(1) 0.3232(2) 0.2502(4) 0.0304(7) Uani 1.00 d . . . C7 C 0.5355(1) 0.2145(2) 0.4267(4) 0.0244(6) Uani 1.00 d . . . C8 C 0.5721(1) 0.1298(2) 0.4330(4) 0.0285(6) Uani 1.00 d . . . C9 C 0.6915(1) 0.1339(2) 0.3461(5) 0.0361(8) Uani 1.00 d . . . C10 C 0.7537(2) 0.1532(2) 0.3431(6) 0.0509(10) Uani 1.00 d . . . C11 C 0.7863(2) 0.1343(3) 0.1827(9) 0.066(1) Uani 1.00 d . . . C12 C 0.7587(2) 0.0994(2) 0.0291(8) 0.062(1) Uani 1.00 d . . . C13 C 0.6961(2) 0.0836(2) 0.0278(6) 0.0462(9) Uani 1.00 d . . . C14 C 0.6630(1) 0.1003(2) 0.1889(5) 0.0338(7) Uani 1.00 d . . . C15 C 0.5000 0.2418(3) 0.6013(6) 0.0281(9) Uani 1.00 d S . . C16 C 0.5000 0.3375(3) 0.6599(6) 0.036(1) Uani 1.00 d S . . C17 C 0.5000 0.1832(3) 0.7708(7) 0.042(1) Uani 1.00 d S . . H1 H 0.5609 0.4903 -0.0082 0.0348 Uiso 1.00 calc . . . H2 H 0.6489 0.4241 0.0985 0.0387 Uiso 1.00 calc . . . H3 H 0.6462 0.2978 0.2934 0.0361 Uiso 1.00 calc . . . H4 H 0.7736 0.1789 0.4472 0.0603 Uiso 1.00 calc . . . H5 H 0.8290 0.1455 0.1830 0.0767 Uiso 1.00 calc . . . H6 H 0.7830 0.0860 -0.0759 0.0731 Uiso 1.00 calc . . . H7 H 0.6776 0.0616 -0.0798 0.0548 Uiso 1.00 calc . . . H8 H 0.5499 0.0887 0.5076 0.0347 Uiso 1.00 calc . . . H9 H 0.5000 0.3750 0.5537 0.0438 Uiso 1.00 calc S . . H10 H 0.5354 0.3498 0.7324 0.0438 Uiso 1.00 calc . . . H11 H 0.5354 0.1956 0.8429 0.0504 Uiso 1.00 calc . . . H12 H 0.5000 0.1235 0.7339 0.0504 Uiso 1.00 calc S . . 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 S1 0.0396(4) 0.0395(4) 0.0369(4) 0.0069(3) -0.0127(4) -0.0005(4) S2 0.0342(3) 0.0324(3) 0.0443(4) 0.0031(3) -0.0041(4) -0.0131(4) C1 0.029(1) 0.019(1) 0.024(1) 0.0003(10) 0.000(1) -0.0011(10) C2 0.027(2) 0.019(1) 0.021(2) 0.0000 0.0000 -0.001(1) C3 0.034(2) 0.019(2) 0.021(2) 0.0000 0.0000 -0.001(1) C4 0.039(1) 0.022(1) 0.028(1) -0.003(1) 0.006(1) 0.002(1) C5 0.033(1) 0.027(1) 0.039(2) -0.004(1) 0.008(1) 0.001(1) C6 0.029(1) 0.026(1) 0.037(2) 0.000(1) 0.000(1) 0.001(1) C7 0.029(1) 0.019(1) 0.025(1) 0.0011(10) -0.001(1) 0.001(1) C8 0.032(1) 0.023(1) 0.030(1) 0.002(1) -0.003(1) 0.000(1) C9 0.034(2) 0.028(1) 0.046(2) 0.003(1) -0.004(1) 0.008(1) C10 0.037(2) 0.043(2) 0.073(3) -0.002(1) -0.010(2) 0.008(2) C11 0.040(2) 0.054(2) 0.103(4) -0.005(2) 0.015(3) 0.016(3) C12 0.057(2) 0.051(2) 0.078(3) -0.004(2) 0.028(2) 0.009(2) C13 0.058(2) 0.034(1) 0.047(2) -0.004(1) 0.012(2) 0.004(2) C14 0.035(1) 0.023(1) 0.044(2) 0.004(1) -0.001(2) 0.003(1) C15 0.037(2) 0.024(2) 0.023(2) 0.0000 0.0000 0.001(2) C16 0.048(2) 0.031(2) 0.029(2) 0.0000 0.0000 -0.009(2) C17 0.061(3) 0.039(2) 0.025(2) 0.0000 0.0000 0.005(2) #------------------------------------------------------------------------------ _computing_data_collection 'PROCESS' _computing_cell_refinement 'PROCESS' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution 'DIRDIF94 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; 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 S1 C8 1.836(3) . . yes S1 C9 1.760(4) . . yes S2 C8 1.823(3) . . yes S2 C14 1.755(3) . . yes C1 C2 1.418(3) . . yes C1 C6 1.367(4) . . yes C1 C7 1.495(4) . . yes C2 C3 1.410(5) . . yes C3 C4 1.421(3) . . yes C3 C4 1.421(3) . 2_655 yes C4 C5 1.370(4) . . yes C5 C6 1.431(4) . . yes C7 C7 1.556(5) . 2_655 yes C7 C8 1.512(4) . . yes C7 C15 1.536(4) . . yes C9 C10 1.395(4) . . yes C9 C14 1.391(5) . . yes C10 C11 1.389(7) . . yes C11 C12 1.368(7) . . yes C12 C13 1.394(5) . . yes C13 C14 1.393(5) . . yes C15 C16 1.507(6) . . yes C15 C17 1.508(6) . . yes #------------------------------------------------------------------------------ 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 C8 S1 C9 97.0(1) . 1_555 1_555 yes C8 S2 C14 97.8(1) . 1_555 1_555 yes C2 C1 C6 118.4(2) . 1_555 1_555 yes C2 C1 C7 108.1(2) . 1_555 1_555 yes C6 C1 C7 133.3(2) . 1_555 1_555 yes C1 C2 C1 112.6(3) . 1_555 2_655 yes C1 C2 C3 123.7(2) . 1_555 1_555 yes C1 C2 C3 123.7(2) . 2_655 1_555 yes C2 C3 C4 116.4(2) . 1_555 1_555 yes C2 C3 C4 116.4(2) . 1_555 2_655 yes C4 C3 C4 127.2(3) . 1_555 2_655 yes C3 C4 C5 120.0(3) . 1_555 1_555 yes C4 C5 C6 122.6(3) . 1_555 1_555 yes C1 C6 C5 118.9(2) . 1_555 1_555 yes C1 C7 C7 105.6(1) . 1_555 2_655 yes C1 C7 C8 120.4(2) . 1_555 1_555 yes C1 C7 C15 116.0(2) . 1_555 1_555 yes C7 C7 C8 122.1(1) . 2_655 1_555 yes C7 C7 C15 59.6(1) . 2_655 1_555 yes C8 C7 C15 118.1(3) . 1_555 1_555 yes S1 C8 S2 108.6(1) . 1_555 1_555 yes S1 C8 C7 111.7(2) . 1_555 1_555 yes S2 C8 C7 114.7(2) . 1_555 1_555 yes S1 C9 C10 122.8(3) . 1_555 1_555 yes S1 C9 C14 116.9(2) . 1_555 1_555 yes C10 C9 C14 120.2(3) . 1_555 1_555 yes C9 C10 C11 118.2(4) . 1_555 1_555 yes C10 C11 C12 121.8(3) . 1_555 1_555 yes C11 C12 C13 120.5(4) . 1_555 1_555 yes C12 C13 C14 118.4(4) . 1_555 1_555 yes S2 C14 C9 116.5(3) . 1_555 1_555 yes S2 C14 C13 122.7(3) . 1_555 1_555 yes C9 C14 C13 120.8(3) . 1_555 1_555 yes C7 C15 C7 60.9(2) . 1_555 2_655 yes C7 C15 C16 119.1(3) . 1_555 1_555 yes C7 C15 C17 120.5(3) . 1_555 1_555 yes C7 C15 C16 119.1(3) . 2_655 1_555 yes C7 C15 C17 120.5(3) . 2_655 1_555 yes C16 C15 C17 109.6(3) . 1_555 1_555 yes #------------------------------------------------------------------------------ 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 S1 C8 S2 C14 -16.3(2) 1_555 1_555 1_555 1_555 yes S1 C8 C7 C1 71.6(3) 1_555 1_555 1_555 1_555 yes S1 C8 C7 C7 -151.14(9) 1_555 1_555 1_555 2_655 yes S1 C8 C7 C15 -81.2(2) 1_555 1_555 1_555 1_555 yes S1 C9 C10 C11 174.7(3) 1_555 1_555 1_555 1_555 yes S1 C9 C14 S2 2.2(3) 1_555 1_555 1_555 1_555 yes S1 C9 C14 C13 -176.3(2) 1_555 1_555 1_555 1_555 yes S2 C8 S1 C9 17.2(2) 1_555 1_555 1_555 1_555 yes S2 C8 C7 C1 -52.5(3) 1_555 1_555 1_555 1_555 yes S2 C8 C7 C7 84.8(2) 1_555 1_555 1_555 2_655 yes S2 C8 C7 C15 154.7(2) 1_555 1_555 1_555 1_555 yes S2 C14 C9 C10 179.8(2) 1_555 1_555 1_555 1_555 yes S2 C14 C13 C12 -176.9(3) 1_555 1_555 1_555 1_555 yes C1 C2 C1 C6 177.9(2) 1_555 1_555 2_655 2_655 yes C1 C2 C1 C7 1.4(4) 1_555 1_555 2_655 2_655 yes C1 C2 C3 C4 2.1(5) 1_555 1_555 1_555 1_555 yes C1 C2 C3 C4 -178.1(3) 1_555 1_555 1_555 2_655 yes C1 C6 C5 C4 0.5(5) 1_555 1_555 1_555 1_555 yes C1 C7 C7 C1 0.0 1_555 1_555 2_655 2_655 yes C1 C7 C7 C8 142.6(3) 1_555 1_555 2_655 2_655 yes C1 C7 C7 C15 -111.3(3) 1_555 1_555 2_655 1_555 yes C1 C7 C15 C7 93.4(2) 1_555 1_555 1_555 2_655 yes C1 C7 C15 C16 -15.7(3) 1_555 1_555 1_555 1_555 yes C1 C7 C15 C17 -156.3(2) 1_555 1_555 1_555 1_555 yes C2 C1 C6 C5 0.2(4) 1_555 1_555 1_555 1_555 yes C2 C1 C7 C7 0.8(2) 1_555 1_555 1_555 2_655 yes C2 C1 C7 C8 144.2(3) 1_555 1_555 1_555 1_555 yes C2 C1 C7 C15 -62.5(3) 1_555 1_555 1_555 1_555 yes C2 C1 C6 C5 -0.2(4) 1_555 2_655 2_655 2_655 yes C2 C1 C7 C7 -0.8(2) 1_555 2_655 2_655 1_555 yes C2 C1 C7 C8 -144.2(3) 1_555 2_655 2_655 2_655 yes C2 C1 C7 C15 62.5(3) 1_555 2_655 2_655 1_555 yes C2 C3 C4 C5 -1.3(5) 1_555 1_555 1_555 1_555 yes C2 C3 C4 C5 1.3(5) 1_555 1_555 2_655 2_655 yes C3 C2 C1 C6 -1.5(5) 1_555 1_555 1_555 1_555 yes C3 C2 C1 C7 175.0(3) 1_555 1_555 1_555 1_555 yes C3 C2 C1 C6 1.5(5) 1_555 1_555 2_655 2_655 yes C3 C2 C1 C7 -175.0(3) 1_555 1_555 2_655 2_655 yes C3 C4 C5 C6 0.1(5) 1_555 1_555 1_555 1_555 yes C3 C4 C5 C6 -0.1(5) 1_555 2_655 2_655 2_655 yes C4 C3 C4 C5 -178.8(3) 1_555 1_555 2_655 2_655 yes C5 C6 C1 C7 -175.2(3) 1_555 1_555 1_555 1_555 yes C6 C1 C7 C7 176.6(3) 1_555 1_555 1_555 2_655 yes C6 C1 C7 C8 -40.0(5) 1_555 1_555 1_555 1_555 yes C6 C1 C7 C15 113.3(3) 1_555 1_555 1_555 1_555 yes C7 C7 C15 C16 109.1(3) 1_555 2_655 1_555 1_555 yes C7 C7 C15 C17 -110.2(3) 1_555 2_655 1_555 1_555 yes C7 C8 S1 C9 -110.3(2) 1_555 1_555 1_555 1_555 yes C7 C8 S2 C14 109.4(2) 1_555 1_555 1_555 1_555 yes C7 C15 C7 C8 112.6(2) 1_555 1_555 2_655 2_655 yes C8 S1 C9 C10 170.0(3) 1_555 1_555 1_555 1_555 yes C8 S1 C9 C14 -12.4(2) 1_555 1_555 1_555 1_555 yes C8 S2 C14 C9 9.3(2) 1_555 1_555 1_555 1_555 yes C8 S2 C14 C13 -172.3(2) 1_555 1_555 1_555 1_555 yes C8 C7 C7 C8 0.0 1_555 1_555 2_655 2_655 yes C8 C7 C7 C15 106.1(3) 1_555 1_555 2_655 1_555 yes C8 C7 C15 C16 138.2(2) 1_555 1_555 1_555 1_555 yes C8 C7 C15 C17 -2.4(3) 1_555 1_555 1_555 1_555 yes C9 C10 C11 C12 1.3(6) 1_555 1_555 1_555 1_555 yes C9 C14 C13 C12 1.5(5) 1_555 1_555 1_555 1_555 yes C10 C9 C14 C13 1.4(4) 1_555 1_555 1_555 1_555 yes C10 C11 C12 C13 1.5(6) 1_555 1_555 1_555 1_555 yes C11 C10 C9 C14 -2.8(5) 1_555 1_555 1_555 1_555 yes C11 C12 C13 C14 -2.9(5) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ 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 C3 C16 3.476(6) . 1_554 ? C4 C16 3.571(5) . 1_554 ? C9 C13 3.538(4) . 4_555 ? #------------------------------------------------------------------------------