Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2001 data_General _journal_coden_Cambridge 182 _audit_creation_date 'Wed Apr 19 17:56:02 2000' _audit_creation_method 'by teXsan' _audit_update_record ? #-------------------------------------------------------------------------- # SUBMISSION DETAILS _publ_contact_author_name 'Prof Masaji Oda ' _publ_contact_author_address ; Prof Masaji Oda Department of Chemistry Osaka University Graduate School of Science Toyonaka Osaka 560-0043 JAPAN ; _publ_contact_author_email 'moda@chem.sci.osaka-u.ac.jp' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'Chemical Communications ' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #-------------------------------------------------------------------------- # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name 'Kawase, Takeshi' 'Kurata, Hiroyuki' 'Matsumoto, Kouzou' 'Nakaminami, Hiromichi' 'Oda, Masaji' _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_nakaminami _database_code_CSD 156652 #-------------------------------------------------------------------------- # CHEMICAL DATA _chemical_formula_sum 'C37 H24 S6 ' _chemical_formula_moiety '?' _chemical_formula_weight 660.96 _chemical_melting_point ? #-------------------------------------------------------------------------- # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 10.596(3) _cell_length_b 15.960(2) _cell_length_c 9.860(1) _cell_angle_alpha 92.75(1) _cell_angle_beta 106.40(2) _cell_angle_gamma 88.74(2) _cell_volume 1597.8(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.1 _cell_measurement_theta_max 13.6 _cell_measurement_temperature 296.2 #-------------------------------------------------------------------------- #--- _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.374 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.455 _exptl_absorpt_correction_type none #-------------------------------------------------------------------------- #--- # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 8871 _diffrn_reflns_av_R_equivalents 0.037 _diffrn_reflns_theta_max 27.51 _diffrn_measured_fraction_theta_max 1.2099 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 1.2099 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 12 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.75 #-------------------------------------------------------------------------- #--- # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 0.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8867 _reflns_number_gt 3859 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0397 _refine_ls_wR_factor_ref 0.1127 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 8867 _refine_ls_number_parameters 388 _refine_ls_goodness_of_fit_ref 1.013 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.02500(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0003 _refine_diff_density_max 0.96 _refine_diff_density_min -1.11 _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 S(1) S 0.55174(9) 0.17082(6) 0.3262(1) 0.0530(3) Uani 1.00 d . . . S(2) S 0.27841(9) 0.06271(5) 0.18353(10) 0.0447(3) Uani 1.00 d . . . S(3) S 0.40856(10) 0.31801(7) 0.5362(1) 0.0602(3) Uani 1.00 d . . . S(4) S 0.23684(9) 0.14261(6) 0.53616(10) 0.0506(3) Uani 1.00 d . . . S(5) S 0.32828(9) 0.32398(5) 0.1668(1) 0.0525(3) Uani 1.00 d . . . S(6) S 0.06237(9) 0.24099(6) 0.19287(9) 0.0477(3) Uani 1.00 d . . . C(1) C 0.5770(3) 0.3460(2) 0.3653(4) 0.053(1) Uani 1.00 d . . . C(2) C 0.6064(3) 0.2652(2) 0.2908(4) 0.049(1) Uani 1.00 d . . . C(3) C 0.6622(4) 0.2551(3) 0.1817(4) 0.067(1) Uani 1.00 d . . . C(4) C 0.6591(4) 0.1717(3) 0.1287(4) 0.068(1) Uani 1.00 d . . . C(5) C 0.5999(3) 0.1171(3) 0.1941(4) 0.053(1) Uani 1.00 d . . . C(6) C 0.5911(3) 0.0274(3) 0.1670(4) 0.060(1) Uani 1.00 d . . . C(7) C 0.5104(4) -0.0279(2) 0.1943(4) 0.058(1) Uani 1.00 d . . . C(8) C 0.3943(3) -0.0147(2) 0.2444(4) 0.045(1) Uani 1.00 d . . . C(9) C 0.3541(4) -0.0631(2) 0.3325(4) 0.061(1) Uani 1.00 d . . . C(10) C 0.2328(4) -0.0376(2) 0.3551(4) 0.058(1) Uani 1.00 d . . . C(11) C 0.1800(3) 0.0305(2) 0.2822(3) 0.0383(10) Uani 1.00 d . . . C(12) C 0.5602(3) 0.3269(2) 0.5089(4) 0.049(1) Uani 1.00 d . . . C(13) C 0.6551(4) 0.3104(3) 0.6297(5) 0.065(1) Uani 1.00 d . . . C(14) C 0.6061(4) 0.2913(2) 0.7420(4) 0.063(1) Uani 1.00 d . . . C(15) C 0.4736(4) 0.2910(2) 0.7103(4) 0.052(1) Uani 1.00 d . . . C(16) C 0.3946(4) 0.2758(3) 0.8055(4) 0.065(1) Uani 1.00 d . . . C(17) C 0.2745(4) 0.2455(2) 0.7815(4) 0.061(1) Uani 1.00 d . . . C(18) C 0.1846(4) 0.2106(2) 0.6507(4) 0.045(1) Uani 1.00 d . . . C(19) C 0.0523(4) 0.2198(2) 0.6063(4) 0.049(1) Uani 1.00 d . . . C(20) C -0.0074(3) 0.1754(2) 0.4781(4) 0.047(1) Uani 1.00 d . . . C(21) C 0.0808(3) 0.1300(2) 0.4271(3) 0.0360(10) Uani 1.00 d . . . C(22) C 0.4508(3) 0.3856(2) 0.2726(4) 0.053(1) Uani 1.00 d . . . C(23) C 0.4154(5) 0.4667(2) 0.2590(5) 0.095(2) Uani 1.00 d . . . C(24) C 0.2896(5) 0.4792(2) 0.1650(6) 0.095(2) Uani 1.00 d . . . C(25) C 0.2273(4) 0.4081(2) 0.1072(4) 0.050(1) Uani 1.00 d . . . C(26) C 0.1004(4) 0.4033(2) 0.0008(4) 0.052(1) Uani 1.00 d . . . C(27) C 0.0111(4) 0.3426(2) -0.0405(4) 0.053(1) Uani 1.00 d . . . C(28) C 0.0044(3) 0.2603(2) 0.0156(3) 0.041(1) Uani 1.00 d . . . C(29) C -0.0523(3) 0.1902(2) -0.0582(4) 0.050(1) Uani 1.00 d . . . C(30) C -0.0447(3) 0.1209(2) 0.0267(4) 0.046(1) Uani 1.00 d . . . C(31) C 0.0158(3) 0.1380(2) 0.1655(3) 0.0356(10) Uani 1.00 d . . . C(32) C 0.0560(3) 0.0786(2) 0.2871(3) 0.0376(10) Uani 1.00 d . . . C(33) C 0.6906(4) 0.4087(3) 0.3858(5) 0.082(2) Uani 1.00 d . . . C(34) C -0.0565(3) 0.0165(2) 0.2766(4) 0.053(1) Uani 1.00 d . . . C(35) C -0.0620(4) 0.5493(3) 0.3917(5) 0.072(2) Uani 1.00 d . . . C(36) C 0.0042(5) 0.4785(3) 0.3664(5) 0.075(2) Uani 1.00 d . . . C(37) C 0.0664(4) 0.4292(3) 0.4750(6) 0.070(2) Uani 1.00 d . . . H(1) H 0.6991 0.3000 0.1454 0.0811 Uiso 1.00 calc . . . H(2) H 0.6953 0.1548 0.0533 0.0809 Uiso 1.00 calc . . . H(3) H 0.6534 0.0041 0.1225 0.0728 Uiso 1.00 calc . . . H(4) H 0.5312 -0.0849 0.1789 0.0703 Uiso 1.00 calc . . . H(5) H 0.4026 -0.1102 0.3754 0.0728 Uiso 1.00 calc . . . H(6) H 0.1930 -0.0653 0.4152 0.0694 Uiso 1.00 calc . . . H(7) H 0.7461 0.3113 0.6379 0.0781 Uiso 1.00 calc . . . H(8) H 0.6610 0.2789 0.8339 0.0758 Uiso 1.00 calc . . . H(9) H 0.4373 0.2905 0.9019 0.0782 Uiso 1.00 calc . . . H(10) H 0.2419 0.2470 0.8618 0.0730 Uiso 1.00 calc . . . H(11) H 0.0043 0.2529 0.6567 0.0592 Uiso 1.00 calc . . . H(12) H -0.0990 0.1765 0.4324 0.0560 Uiso 1.00 calc . . . H(13) H 0.4707 0.5113 0.3070 0.1164 Uiso 1.00 calc . . . H(14) H 0.2525 0.5333 0.1438 0.1154 Uiso 1.00 calc . . . H(15) H 0.0766 0.4533 -0.0494 0.0629 Uiso 1.00 calc . . . H(16) H -0.0605 0.3551 -0.1202 0.0627 Uiso 1.00 calc . . . H(17) H -0.0933 0.1879 -0.1572 0.0605 Uiso 1.00 calc . . . H(18) H -0.0790 0.0671 -0.0096 0.0541 Uiso 1.00 calc . . . H(19) H 0.7697 0.3853 0.4430 0.0985 Uiso 1.00 calc . . . H(20) H 0.7016 0.4200 0.2956 0.0985 Uiso 1.00 calc . . . H(21) H 0.6705 0.4595 0.4296 0.0985 Uiso 1.00 calc . . . H(22) H -0.1334 0.0469 0.2795 0.0633 Uiso 1.00 calc . . . H(23) H -0.0726 -0.0156 0.1895 0.0633 Uiso 1.00 calc . . . H(24) H -0.0314 -0.0197 0.3531 0.0633 Uiso 1.00 calc . . . H(25) H -0.1062 0.5849 0.3130 0.0853 Uiso 1.00 calc . . . H(26) H 0.0066 0.4629 0.2694 0.0890 Uiso 1.00 calc . . . H(27) H 0.1149 0.3784 0.4571 0.0836 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) 0.0551(6) 0.0565(6) 0.0509(6) -0.0097(5) 0.0216(5) -0.0067(5) S(2) 0.0369(5) 0.0446(6) 0.0526(6) 0.0043(4) 0.0119(5) 0.0069(5) S(3) 0.0420(6) 0.0835(8) 0.0487(6) -0.0057(5) 0.0021(5) 0.0008(6) S(4) 0.0377(5) 0.0658(7) 0.0432(6) 0.0036(5) 0.0057(5) -0.0128(5) S(5) 0.0525(6) 0.0393(6) 0.0556(6) -0.0003(5) -0.0007(5) -0.0011(5) S(6) 0.0620(6) 0.0408(5) 0.0349(5) -0.0055(5) 0.0045(5) 0.0012(4) C(1) 0.041(2) 0.056(2) 0.057(3) -0.018(2) 0.006(2) -0.001(2) C(2) 0.032(2) 0.061(3) 0.052(2) -0.004(2) 0.009(2) 0.004(2) C(3) 0.050(3) 0.083(3) 0.076(3) 0.000(2) 0.028(2) 0.022(3) C(4) 0.052(3) 0.092(3) 0.065(3) 0.021(2) 0.025(2) 0.012(3) C(5) 0.035(2) 0.075(3) 0.046(2) 0.008(2) 0.009(2) 0.001(2) C(6) 0.037(2) 0.076(3) 0.061(3) 0.014(2) 0.010(2) -0.021(2) C(7) 0.048(2) 0.058(3) 0.057(3) 0.019(2) 0.002(2) -0.011(2) C(8) 0.041(2) 0.044(2) 0.044(2) 0.011(2) 0.004(2) -0.004(2) C(9) 0.075(3) 0.047(2) 0.059(3) 0.023(2) 0.018(2) 0.011(2) C(10) 0.075(3) 0.044(2) 0.061(3) 0.008(2) 0.029(2) 0.009(2) C(11) 0.037(2) 0.034(2) 0.042(2) 0.000(2) 0.008(2) -0.002(2) C(12) 0.045(2) 0.044(2) 0.053(3) -0.007(2) 0.005(2) -0.007(2) C(13) 0.038(2) 0.082(3) 0.064(3) -0.006(2) -0.002(2) -0.002(2) C(14) 0.059(3) 0.070(3) 0.050(3) 0.001(2) -0.002(2) -0.001(2) C(15) 0.051(2) 0.053(2) 0.045(2) 0.000(2) 0.004(2) -0.010(2) C(16) 0.069(3) 0.078(3) 0.039(2) -0.002(2) 0.006(2) -0.015(2) C(17) 0.065(3) 0.077(3) 0.041(2) -0.002(2) 0.018(2) -0.015(2) C(18) 0.051(2) 0.045(2) 0.038(2) 0.000(2) 0.015(2) -0.003(2) C(19) 0.055(2) 0.049(2) 0.051(2) 0.006(2) 0.029(2) 0.000(2) C(20) 0.035(2) 0.056(2) 0.052(2) 0.007(2) 0.015(2) 0.009(2) C(21) 0.033(2) 0.039(2) 0.034(2) -0.004(2) 0.006(2) 0.005(2) C(22) 0.053(2) 0.041(2) 0.061(3) -0.011(2) 0.010(2) 0.000(2) C(23) 0.086(4) 0.039(3) 0.131(4) -0.009(2) -0.017(3) -0.007(3) C(24) 0.088(4) 0.034(2) 0.138(5) 0.002(2) -0.011(3) 0.009(3) C(25) 0.057(3) 0.039(2) 0.053(2) 0.001(2) 0.012(2) 0.007(2) C(26) 0.065(3) 0.043(2) 0.045(2) 0.015(2) 0.011(2) 0.015(2) C(27) 0.055(2) 0.057(3) 0.043(2) 0.011(2) 0.008(2) 0.011(2) C(28) 0.043(2) 0.049(2) 0.032(2) 0.010(2) 0.010(2) 0.007(2) C(29) 0.048(2) 0.065(3) 0.032(2) 0.001(2) 0.004(2) 0.000(2) C(30) 0.045(2) 0.047(2) 0.042(2) -0.006(2) 0.008(2) -0.003(2) C(31) 0.030(2) 0.041(2) 0.036(2) -0.001(1) 0.009(2) -0.004(2) C(32) 0.034(2) 0.037(2) 0.040(2) -0.006(2) 0.006(2) 0.002(2) C(33) 0.058(3) 0.084(3) 0.099(4) -0.029(2) 0.011(3) 0.005(3) C(34) 0.046(2) 0.056(2) 0.054(2) -0.010(2) 0.009(2) 0.004(2) C(35) 0.078(3) 0.059(3) 0.071(3) -0.001(2) 0.008(3) 0.016(3) C(36) 0.083(3) 0.077(3) 0.070(3) -0.004(3) 0.032(3) -0.005(3) C(37) 0.062(3) 0.059(3) 0.087(4) 0.007(2) 0.019(3) -0.004(3) #-------------------------------------------------------------------------- _computing_data_collection 'WinAFC' _computing_cell_refinement 'WinAFC' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SHELXS86 _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(2) 1.712(4) . . yes S(1) C(5) 1.715(4) . . yes S(2) C(8) 1.728(3) . . yes S(2) C(11) 1.716(3) . . yes S(3) C(12) 1.712(4) . . yes S(3) C(15) 1.731(4) . . yes S(4) C(18) 1.723(3) . . yes S(4) C(21) 1.709(3) . . yes S(5) C(22) 1.713(3) . . yes S(5) C(25) 1.718(3) . . yes S(6) C(28) 1.722(3) . . yes S(6) C(31) 1.713(3) . . yes C(1) C(2) 1.523(5) . . yes C(1) C(12) 1.522(5) . . yes C(1) C(22) 1.534(4) . . yes C(1) C(33) 1.545(5) . . yes C(2) C(3) 1.369(5) . . yes C(3) C(4) 1.403(5) . . yes C(4) C(5) 1.369(5) . . yes C(5) C(6) 1.444(5) . . yes C(6) C(7) 1.330(5) . . yes C(7) C(8) 1.456(5) . . yes C(8) C(9) 1.349(4) . . yes C(9) C(10) 1.413(5) . . yes C(10) C(11) 1.353(4) . . yes C(11) C(32) 1.519(4) . . yes C(12) C(13) 1.357(4) . . yes C(13) C(14) 1.397(5) . . yes C(14) C(15) 1.350(5) . . yes C(15) C(16) 1.455(5) . . yes C(16) C(17) 1.325(5) . . yes C(17) C(18) 1.463(4) . . yes C(18) C(19) 1.353(4) . . yes C(19) C(20) 1.409(4) . . yes C(20) C(21) 1.359(4) . . yes C(21) C(32) 1.531(4) . . yes C(22) C(23) 1.341(5) . . yes C(23) C(24) 1.409(5) . . yes C(24) C(25) 1.343(5) . . yes C(25) C(26) 1.454(5) . . yes C(26) C(27) 1.337(5) . . yes C(27) C(28) 1.459(4) . . yes C(28) C(29) 1.359(4) . . yes C(29) C(30) 1.406(4) . . yes C(30) C(31) 1.355(4) . . yes C(31) C(32) 1.523(4) . . yes C(32) C(34) 1.545(4) . . yes C(35) C(36) 1.367(5) . . yes C(35) C(37) 1.356(5) . 2_566 yes C(36) C(37) 1.362(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(2) S(1) C(5) 93.8(2) . 1_555 1_555 yes C(8) S(2) C(11) 92.6(2) . 1_555 1_555 yes C(12) S(3) C(15) 93.3(2) . 1_555 1_555 yes C(18) S(4) C(21) 92.5(2) . 1_555 1_555 yes C(22) S(5) C(25) 93.4(2) . 1_555 1_555 yes C(28) S(6) C(31) 92.7(2) . 1_555 1_555 yes C(2) C(1) C(12) 109.7(3) . 1_555 1_555 yes C(2) C(1) C(22) 108.7(3) . 1_555 1_555 yes C(2) C(1) C(33) 110.2(3) . 1_555 1_555 yes C(12) C(1) C(22) 110.3(3) . 1_555 1_555 yes C(12) C(1) C(33) 109.4(3) . 1_555 1_555 yes C(22) C(1) C(33) 108.5(3) . 1_555 1_555 yes S(1) C(2) C(1) 120.7(3) . 1_555 1_555 yes S(1) C(2) C(3) 110.0(3) . 1_555 1_555 yes C(1) C(2) C(3) 128.9(3) . 1_555 1_555 yes C(2) C(3) C(4) 112.8(4) . 1_555 1_555 yes C(3) C(4) C(5) 114.5(4) . 1_555 1_555 yes S(1) C(5) C(4) 108.9(3) . 1_555 1_555 yes S(1) C(5) C(6) 124.9(3) . 1_555 1_555 yes C(4) C(5) C(6) 125.9(4) . 1_555 1_555 yes C(5) C(6) C(7) 130.5(3) . 1_555 1_555 yes C(6) C(7) C(8) 130.3(3) . 1_555 1_555 yes S(2) C(8) C(7) 123.1(3) . 1_555 1_555 yes S(2) C(8) C(9) 109.7(3) . 1_555 1_555 yes C(7) C(8) C(9) 127.0(3) . 1_555 1_555 yes C(8) C(9) C(10) 114.2(3) . 1_555 1_555 yes C(9) C(10) C(11) 112.8(3) . 1_555 1_555 yes S(2) C(11) C(10) 110.7(3) . 1_555 1_555 yes S(2) C(11) C(32) 121.5(2) . 1_555 1_555 yes C(10) C(11) C(32) 127.8(3) . 1_555 1_555 yes S(3) C(12) C(1) 122.3(3) . 1_555 1_555 yes S(3) C(12) C(13) 109.5(3) . 1_555 1_555 yes C(1) C(12) C(13) 128.1(3) . 1_555 1_555 yes C(12) C(13) C(14) 113.8(3) . 1_555 1_555 yes C(13) C(14) C(15) 114.5(4) . 1_555 1_555 yes S(3) C(15) C(14) 108.8(3) . 1_555 1_555 yes S(3) C(15) C(16) 123.9(3) . 1_555 1_555 yes C(14) C(15) C(16) 127.2(4) . 1_555 1_555 yes C(15) C(16) C(17) 131.5(4) . 1_555 1_555 yes C(16) C(17) C(18) 130.1(4) . 1_555 1_555 yes S(4) C(18) C(17) 122.4(3) . 1_555 1_555 yes S(4) C(18) C(19) 110.1(3) . 1_555 1_555 yes C(17) C(18) C(19) 127.3(3) . 1_555 1_555 yes C(18) C(19) C(20) 113.8(3) . 1_555 1_555 yes C(19) C(20) C(21) 112.6(3) . 1_555 1_555 yes S(4) C(21) C(20) 110.9(2) . 1_555 1_555 yes S(4) C(21) C(32) 120.6(2) . 1_555 1_555 yes C(20) C(21) C(32) 128.3(3) . 1_555 1_555 yes S(5) C(22) C(1) 120.6(3) . 1_555 1_555 yes S(5) C(22) C(23) 109.8(3) . 1_555 1_555 yes C(1) C(22) C(23) 129.6(3) . 1_555 1_555 yes C(22) C(23) C(24) 113.5(4) . 1_555 1_555 yes C(23) C(24) C(25) 114.4(4) . 1_555 1_555 yes S(5) C(25) C(24) 109.0(3) . 1_555 1_555 yes S(5) C(25) C(26) 125.2(3) . 1_555 1_555 yes C(24) C(25) C(26) 125.6(3) . 1_555 1_555 yes C(25) C(26) C(27) 132.7(3) . 1_555 1_555 yes C(26) C(27) C(28) 131.1(3) . 1_555 1_555 yes S(6) C(28) C(27) 123.0(3) . 1_555 1_555 yes S(6) C(28) C(29) 110.0(3) . 1_555 1_555 yes C(27) C(28) C(29) 127.0(3) . 1_555 1_555 yes C(28) C(29) C(30) 113.4(3) . 1_555 1_555 yes C(29) C(30) C(31) 113.5(3) . 1_555 1_555 yes S(6) C(31) C(30) 110.4(2) . 1_555 1_555 yes S(6) C(31) C(32) 119.9(2) . 1_555 1_555 yes C(30) C(31) C(32) 129.4(3) . 1_555 1_555 yes C(11) C(32) C(21) 109.8(2) . 1_555 1_555 yes C(11) C(32) C(31) 110.2(3) . 1_555 1_555 yes C(11) C(32) C(34) 109.7(3) . 1_555 1_555 yes C(21) C(32) C(31) 108.8(2) . 1_555 1_555 yes C(21) C(32) C(34) 108.6(3) . 1_555 1_555 yes C(31) C(32) C(34) 109.6(3) . 1_555 1_555 yes C(36) C(35) C(37) 120.1(4) . 1_555 2_566 yes C(35) C(36) C(37) 120.3(4) . 1_555 1_555 yes C(35) C(37) C(36) 119.6(4) . 2_566 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(2) C(1) C(12) 27.4(4) 1_555 1_555 1_555 1_555 yes S(1) C(2) C(1) C(22) -93.4(3) 1_555 1_555 1_555 1_555 yes S(1) C(2) C(1) C(33) 147.9(3) 1_555 1_555 1_555 1_555 yes S(1) C(2) C(3) C(4) 0.3(4) 1_555 1_555 1_555 1_555 yes S(1) C(5) C(4) C(3) -1.5(4) 1_555 1_555 1_555 1_555 yes S(1) C(5) C(6) C(7) 26.4(6) 1_555 1_555 1_555 1_555 yes S(2) C(8) C(7) C(6) 41.3(6) 1_555 1_555 1_555 1_555 yes S(2) C(8) C(9) C(10) -1.6(4) 1_555 1_555 1_555 1_555 yes S(2) C(11) C(10) C(9) 0.8(4) 1_555 1_555 1_555 1_555 yes S(2) C(11) C(32) C(21) -103.5(3) 1_555 1_555 1_555 1_555 yes S(2) C(11) C(32) C(31) 16.4(3) 1_555 1_555 1_555 1_555 yes S(2) C(11) C(32) C(34) 137.2(2) 1_555 1_555 1_555 1_555 yes S(3) C(12) C(1) C(2) -99.6(3) 1_555 1_555 1_555 1_555 yes S(3) C(12) C(1) C(22) 20.2(4) 1_555 1_555 1_555 1_555 yes S(3) C(12) C(1) C(33) 139.4(3) 1_555 1_555 1_555 1_555 yes S(3) C(12) C(13) C(14) -0.2(5) 1_555 1_555 1_555 1_555 yes S(3) C(15) C(14) C(13) -1.5(5) 1_555 1_555 1_555 1_555 yes S(3) C(15) C(16) C(17) 31.0(7) 1_555 1_555 1_555 1_555 yes S(4) C(18) C(17) C(16) 42.7(6) 1_555 1_555 1_555 1_555 yes S(4) C(18) C(19) C(20) -2.3(4) 1_555 1_555 1_555 1_555 yes S(4) C(21) C(20) C(19) -0.4(4) 1_555 1_555 1_555 1_555 yes S(4) C(21) C(32) C(11) 11.7(3) 1_555 1_555 1_555 1_555 yes S(4) C(21) C(32) C(31) -109.0(3) 1_555 1_555 1_555 1_555 yes S(4) C(21) C(32) C(34) 131.7(2) 1_555 1_555 1_555 1_555 yes S(5) C(22) C(1) C(2) 31.7(4) 1_555 1_555 1_555 1_555 yes S(5) C(22) C(1) C(12) -88.7(3) 1_555 1_555 1_555 1_555 yes S(5) C(22) C(1) C(33) 151.4(3) 1_555 1_555 1_555 1_555 yes S(5) C(22) C(23) C(24) 0.6(6) 1_555 1_555 1_555 1_555 yes S(5) C(25) C(24) C(23) -1.6(6) 1_555 1_555 1_555 1_555 yes S(5) C(25) C(26) C(27) 26.3(6) 1_555 1_555 1_555 1_555 yes S(6) C(28) C(27) C(26) 33.5(5) 1_555 1_555 1_555 1_555 yes S(6) C(28) C(29) C(30) -2.2(4) 1_555 1_555 1_555 1_555 yes S(6) C(31) C(30) C(29) 0.8(4) 1_555 1_555 1_555 1_555 yes S(6) C(31) C(32) C(11) -96.0(3) 1_555 1_555 1_555 1_555 yes S(6) C(31) C(32) C(21) 24.5(3) 1_555 1_555 1_555 1_555 yes S(6) C(31) C(32) C(34) 143.1(2) 1_555 1_555 1_555 1_555 yes C(1) C(2) S(1) C(5) 172.6(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -172.6(3) 1_555 1_555 1_555 1_555 yes C(1) C(12) S(3) C(15) 176.5(3) 1_555 1_555 1_555 1_555 yes C(1) C(12) C(13) C(14) -177.0(3) 1_555 1_555 1_555 1_555 yes C(1) C(22) S(5) C(25) 178.1(3) 1_555 1_555 1_555 1_555 yes C(1) C(22) C(23) C(24) -178.7(4) 1_555 1_555 1_555 1_555 yes C(2) S(1) C(5) C(4) 1.4(3) 1_555 1_555 1_555 1_555 yes C(2) S(1) C(5) C(6) 175.6(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(12) C(13) 76.9(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(22) C(23) -149.1(5) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 0.8(5) 1_555 1_555 1_555 1_555 yes C(3) C(2) S(1) C(5) -1.0(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(12) -160.4(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(22) 78.9(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(33) -39.9(5) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) -175.6(3) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) -160.3(4) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) 8.6(7) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) C(9) -144.9(4) 1_555 1_555 1_555 1_555 yes C(7) C(8) S(2) C(11) 176.5(3) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(10) -176.1(3) 1_555 1_555 1_555 1_555 yes C(8) S(2) C(11) C(10) -1.4(3) 1_555 1_555 1_555 1_555 yes C(8) S(2) C(11) C(32) 175.5(3) 1_555 1_555 1_555 1_555 yes C(8) C(9) C(10) C(11) 0.6(5) 1_555 1_555 1_555 1_555 yes C(9) C(8) S(2) C(11) 1.7(3) 1_555 1_555 1_555 1_555 yes C(9) C(10) C(11) C(32) -175.9(3) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(32) C(21) 72.8(4) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(32) C(31) -167.3(3) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(32) C(34) -46.5(4) 1_555 1_555 1_555 1_555 yes C(11) C(32) C(21) C(20) -173.5(3) 1_555 1_555 1_555 1_555 yes C(11) C(32) C(31) C(30) 77.1(4) 1_555 1_555 1_555 1_555 yes C(12) S(3) C(15) C(14) 1.2(3) 1_555 1_555 1_555 1_555 yes C(12) S(3) C(15) C(16) 178.0(3) 1_555 1_555 1_555 1_555 yes C(12) C(1) C(22) C(23) 90.5(5) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) 1.1(6) 1_555 1_555 1_555 1_555 yes C(13) C(12) S(3) C(15) -0.6(3) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(1) C(22) -163.3(4) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(1) C(33) -44.1(5) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) -178.2(4) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(17) -152.7(5) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) 5.7(8) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(19) -142.8(5) 1_555 1_555 1_555 1_555 yes C(17) C(18) S(4) C(21) 177.1(3) 1_555 1_555 1_555 1_555 yes C(17) C(18) C(19) C(20) -177.4(3) 1_555 1_555 1_555 1_555 yes C(18) S(4) C(21) C(20) -0.8(3) 1_555 1_555 1_555 1_555 yes C(18) S(4) C(21) C(32) 174.9(2) 1_555 1_555 1_555 1_555 yes C(18) C(19) C(20) C(21) 1.8(4) 1_555 1_555 1_555 1_555 yes C(19) C(18) S(4) C(21) 1.8(3) 1_555 1_555 1_555 1_555 yes C(19) C(20) C(21) C(32) -175.6(3) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(32) C(31) 65.8(4) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(32) C(34) -53.5(4) 1_555 1_555 1_555 1_555 yes C(21) C(32) C(31) C(30) -162.4(3) 1_555 1_555 1_555 1_555 yes C(22) S(5) C(25) C(24) 1.6(4) 1_555 1_555 1_555 1_555 yes C(22) S(5) C(25) C(26) 176.2(3) 1_555 1_555 1_555 1_555 yes C(22) C(23) C(24) C(25) 0.7(7) 1_555 1_555 1_555 1_555 yes C(23) C(22) S(5) C(25) -1.3(4) 1_555 1_555 1_555 1_555 yes C(23) C(22) C(1) C(33) -29.3(6) 1_555 1_555 1_555 1_555 yes C(23) C(24) C(25) C(26) -176.1(4) 1_555 1_555 1_555 1_555 yes C(24) C(25) C(26) C(27) -160.0(5) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(28) 5.9(7) 1_555 1_555 1_555 1_555 yes C(26) C(27) C(28) C(29) -150.2(4) 1_555 1_555 1_555 1_555 yes C(27) C(28) S(6) C(31) 179.1(3) 1_555 1_555 1_555 1_555 yes C(27) C(28) C(29) C(30) -178.9(3) 1_555 1_555 1_555 1_555 yes C(28) S(6) C(31) C(30) -1.7(3) 1_555 1_555 1_555 1_555 yes C(28) S(6) C(31) C(32) 172.6(2) 1_555 1_555 1_555 1_555 yes C(28) C(29) C(30) C(31) 0.9(4) 1_555 1_555 1_555 1_555 yes C(29) C(28) S(6) C(31) 2.2(3) 1_555 1_555 1_555 1_555 yes C(29) C(30) C(31) C(32) -172.8(3) 1_555 1_555 1_555 1_555 yes C(30) C(31) C(32) C(34) -43.8(4) 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 C(6) C(6) 3.398(7) . 2_655 ? C(6) C(7) 3.419(5) . 2_655 ? C(6) C(34) 3.585(5) . 1_655 ? C(33) C(35) 3.475(6) . 1_655 ? C(33) C(36) 3.586(6) . 1_655 ? #--------------------------------------------------------------------------