# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1350 #TrackingRef '- crystal 1.cif' _audit_creation_date 2011-12-18 _audit_creation_method 'by CrystalStructure 4.0' _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 'Akutagawa, Tomoyuki' _publ_contact_author_email akuta@tagen.tohoku.ac.jp _publ_contact_author_fax 'ENTER FAX NUMBER' _publ_contact_author_phone 'ENTER PHONE NUMBER' _publ_contact_letter ; ENTER TEXT OF LETTER ; _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 'Jayanty, Subbalakshmi' 'Akutagawa, Tomoyuki' 'Nakamura, Takayoshi' _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku (2010). CrystalStructure. Version 4.0. Rigaku Corporation, Tokyo, Japan. Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G.L., Giacovazzo, C., Polidori, G., Spagna., R. (2003). SIR2002 Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122. Rigaku (1995). ABSCOR. Rigaku Corporation, 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_TA _database_code_depnum_ccdc_archive 'CCDC 871569' #TrackingRef '- crystal 1.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C14 H11 O8 S4' _chemical_formula_moiety 'C14 H11 O8 S4' _chemical_formula_weight 435.48 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/a 1' _symmetry_space_group_name_Hall '-P 2yab' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,+Z #------------------------------------------------------------------------------ _cell_length_a 11.4823(5) _cell_length_b 13.8691(7) _cell_length_c 11.8073(6) _cell_angle_alpha 90.0000 _cell_angle_beta 113.2933(14) _cell_angle_gamma 90.0000 _cell_volume 1727.05(14) _cell_formula_units_Z 4 _cell_measurement_reflns_used 15314 _cell_measurement_theta_min 3.19 _cell_measurement_theta_max 27.41 _cell_measurement_temperature 100 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour black _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.675 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 892.00 _exptl_absorpt_coefficient_mu 0.592 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.777 _exptl_absorpt_correction_T_max 0.943 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 100 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 16515 _diffrn_reflns_av_R_equivalents 0.0202 _diffrn_reflns_theta_max 27.42 _diffrn_reflns_theta_full 27.42 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. 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 3918 _reflns_number_gt 3661 _reflns_threshold_expression F>2.0\s(F) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0238 _refine_ls_wR_factor_ref 0.0623 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment mixed _refine_ls_number_reflns 3918 _refine_ls_number_parameters 248 _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 0.380 _refine_diff_density_min -0.250 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S(1) S 0.35769(3) 0.40287(2) 0.61027(3) 0.01942(8) Uani 1.0 4 d . . . S(2) S 0.63027(3) 0.43355(2) 0.73989(3) 0.01614(8) Uani 1.0 4 d . . . S(3) S 0.39766(3) 0.33956(2) 0.36660(3) 0.01602(8) Uani 1.0 4 d . . . S(4) S 0.67123(3) 0.36516(2) 0.49492(3) 0.01906(8) Uani 1.0 4 d . . . C(1) C 0.50598(11) 0.39998(8) 0.60578(11) 0.0161(3) Uani 1.0 4 d . . . C(2) C 0.41141(12) 0.44004(9) 0.76168(12) 0.0214(3) Uani 1.0 4 d . . . C(3) C 0.53649(12) 0.45450(9) 0.82144(12) 0.0200(3) Uani 1.0 4 d . . . C(4) C 0.52347(11) 0.37173(8) 0.50018(11) 0.0159(3) Uani 1.0 4 d . . . C(5) C 0.48996(12) 0.31205(9) 0.28551(12) 0.0188(3) Uani 1.0 4 d . . . C(6) C 0.61575(12) 0.32350(9) 0.34494(12) 0.0200(3) Uani 1.0 4 d . . . H(1) H 0.3547 0.4499 0.8013 0.0256 Uiso 1.0 4 calc R . . H(2) H 0.5720 0.4753 0.9049 0.0240 Uiso 1.0 4 calc R . . H(3) H 0.4534 0.2898 0.2027 0.0225 Uiso 1.0 4 calc R . . H(4) H 0.6720 0.3093 0.3060 0.0239 Uiso 1.0 4 calc R . . O(1) O 0.66695(8) 0.17268(7) 0.76764(8) 0.02136(19) Uani 1.0 4 d . . . O(2) O 0.47033(8) 0.15628(7) 0.62502(8) 0.02121(19) Uani 1.0 4 d . . . O(3) O 0.76750(8) 0.21212(8) 0.99133(9) 0.0243(2) Uani 1.0 4 d . . . O(4) O 0.70033(9) 0.22571(7) 1.14230(8) 0.0235(2) Uani 1.0 4 d . . . C(7) C 0.54875(11) 0.17358(8) 0.73432(11) 0.0155(3) Uani 1.0 4 d . . . C(8) C 0.48769(11) 0.19506(9) 0.82258(11) 0.0174(3) Uani 1.0 4 d . . . C(9) C 0.54055(11) 0.21227(9) 0.94403(11) 0.0175(3) Uani 1.0 4 d . . . C(10) C 0.67661(11) 0.21667(9) 1.03281(11) 0.0177(3) Uani 1.0 4 d . . . H(5) H 0.3977 0.1967 0.7869 0.0209 Uiso 1.0 4 calc R . . H(6) H 0.4813 0.2237 0.9804 0.0210 Uiso 1.0 4 calc R . . H(10) H 0.733(2) 0.1983(15) 0.909(2) 0.049(6) Uiso 1.0 4 d . . . O(5) O 0.31982(9) 0.01179(8) -0.03181(8) 0.0249(2) Uani 1.0 4 d . . . O(6) O 0.25668(8) 0.05502(7) 0.11477(8) 0.01978(18) Uani 1.0 4 d . . . O(7) O 0.36304(8) 0.09080(7) 0.33931(8) 0.01861(18) Uani 1.0 4 d . . . O(8) O 0.56153(8) 0.11103(7) 0.47656(8) 0.02100(19) Uani 1.0 4 d . . . C(11) C 0.34656(11) 0.03703(8) 0.07444(11) 0.0161(3) Uani 1.0 4 d . . . C(12) C 0.48319(11) 0.04715(9) 0.15881(11) 0.0172(3) Uani 1.0 4 d . . . C(13) C 0.53842(11) 0.06803(9) 0.27873(12) 0.0182(3) Uani 1.0 4 d . . . C(14) C 0.47994(11) 0.09058(8) 0.36850(11) 0.0153(3) Uani 1.0 4 d . . . H(7) H 0.5408 0.0369 0.1203 0.0206 Uiso 1.0 4 calc R . . H(8) H 0.6285 0.0687 0.3121 0.0218 Uiso 1.0 4 calc R . . H(9) H 0.291(2) 0.0693(15) 0.194(2) 0.050(6) Uiso 1.0 4 d . . . H(11) H 0.517(3) 0.1297(19) 0.546(3) 0.087(9) Uiso 1.0 4 d . . . 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) 0.01121(14) 0.01952(15) 0.02785(16) -0.00114(11) 0.00807(12) -0.00309(12) S(2) 0.01190(13) 0.01753(14) 0.01778(14) 0.00001(10) 0.00458(11) -0.00121(10) S(3) 0.01165(13) 0.01619(14) 0.01922(14) -0.00196(10) 0.00503(11) -0.00313(10) S(4) 0.01048(14) 0.02004(15) 0.02640(16) 0.00063(10) 0.00701(12) -0.00260(11) C(1) 0.0109(5) 0.0142(6) 0.0218(6) 0.0001(4) 0.0051(5) -0.0009(5) C(2) 0.0217(6) 0.0192(6) 0.0278(7) 0.0017(5) 0.0148(6) 0.0006(5) C(3) 0.0224(6) 0.0191(6) 0.0214(6) 0.0008(5) 0.0117(5) -0.0001(5) C(4) 0.0108(5) 0.0143(6) 0.0209(6) -0.0004(4) 0.0045(5) -0.0011(5) C(5) 0.0217(6) 0.0150(6) 0.0223(6) -0.0010(5) 0.0115(5) -0.0019(5) C(6) 0.0207(6) 0.0167(6) 0.0266(7) 0.0010(5) 0.0138(5) -0.0015(5) O(1) 0.0144(4) 0.0315(5) 0.0181(4) 0.0007(4) 0.0063(4) -0.0034(4) O(2) 0.0166(5) 0.0303(5) 0.0145(4) 0.0002(4) 0.0037(4) -0.0007(4) O(3) 0.0150(4) 0.0404(6) 0.0166(5) -0.0043(4) 0.0052(4) -0.0039(4) O(4) 0.0247(5) 0.0287(5) 0.0159(5) -0.0013(4) 0.0069(4) -0.0023(4) C(7) 0.0161(6) 0.0138(5) 0.0159(6) 0.0009(5) 0.0055(5) 0.0016(5) C(8) 0.0127(6) 0.0200(6) 0.0190(6) 0.0009(5) 0.0058(5) 0.0018(5) C(9) 0.0158(6) 0.0192(6) 0.0196(6) 0.0010(5) 0.0091(5) 0.0015(5) C(10) 0.0185(6) 0.0167(6) 0.0174(6) -0.0017(5) 0.0064(5) -0.0007(5) O(5) 0.0226(5) 0.0370(6) 0.0154(5) 0.0063(4) 0.0078(4) -0.0020(4) O(6) 0.0149(4) 0.0290(5) 0.0164(5) -0.0008(4) 0.0072(4) -0.0039(4) O(7) 0.0138(4) 0.0255(5) 0.0167(4) -0.0006(4) 0.0062(4) -0.0029(4) O(8) 0.0146(4) 0.0295(5) 0.0165(4) 0.0004(4) 0.0035(4) -0.0027(4) C(11) 0.0179(6) 0.0149(6) 0.0171(6) 0.0020(5) 0.0086(5) 0.0020(5) C(12) 0.0166(6) 0.0169(6) 0.0219(6) 0.0002(5) 0.0116(5) -0.0003(5) C(13) 0.0130(6) 0.0195(6) 0.0233(6) -0.0005(5) 0.0085(5) -0.0022(5) C(14) 0.0159(6) 0.0131(5) 0.0169(6) 0.0003(5) 0.0065(5) 0.0003(5) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SIR2002 (Burla, et al., 2003)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 S(1) C(1) 1.7248(15) yes . . S(1) C(2) 1.7234(14) yes . . S(2) C(1) 1.7244(11) yes . . S(2) C(3) 1.7295(17) yes . . S(3) C(4) 1.7238(11) yes . . S(3) C(5) 1.7286(17) yes . . S(4) C(4) 1.7245(15) yes . . S(4) C(6) 1.7273(14) yes . . C(1) C(4) 1.395(2) yes . . C(2) C(3) 1.3414(18) yes . . C(5) C(6) 1.3425(18) yes . . O(1) C(7) 1.2549(15) yes . . O(2) C(7) 1.2708(13) yes . . O(3) C(10) 1.3181(19) yes . . O(4) C(10) 1.2177(16) yes . . C(7) C(8) 1.498(3) yes . . C(8) C(9) 1.3392(17) yes . . C(9) C(10) 1.4994(15) yes . . O(5) C(11) 1.2190(16) yes . . O(6) C(11) 1.3201(19) yes . . O(7) C(14) 1.2469(16) yes . . O(8) C(14) 1.2809(13) yes . . C(11) C(12) 1.4958(15) yes . . C(12) C(13) 1.3344(18) yes . . C(13) C(14) 1.495(3) yes . . C(2) H(1) 0.950 no . . C(3) H(2) 0.950 no . . C(5) H(3) 0.950 no . . C(6) H(4) 0.950 no . . O(2) H(11) 1.30(4) no . . O(3) H(10) 0.91(3) no . . C(8) H(5) 0.950 no . . C(9) H(6) 0.950 no . . O(6) H(9) 0.88(3) no . . O(8) H(11) 1.15(4) no . . C(12) H(7) 0.950 no . . C(13) H(8) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C(1) S(1) C(2) 94.94(7) yes . . . C(1) S(2) C(3) 94.89(7) yes . . . C(4) S(3) C(5) 95.07(7) yes . . . C(4) S(4) C(6) 94.90(7) yes . . . S(1) C(1) S(2) 115.73(9) yes . . . S(1) C(1) C(4) 121.78(8) yes . . . S(2) C(1) C(4) 122.49(10) yes . . . S(1) C(2) C(3) 117.38(13) yes . . . S(2) C(3) C(2) 117.06(11) yes . . . S(3) C(4) S(4) 115.71(9) yes . . . S(3) C(4) C(1) 121.71(10) yes . . . S(4) C(4) C(1) 122.57(8) yes . . . S(3) C(5) C(6) 116.93(11) yes . . . S(4) C(6) C(5) 117.38(13) yes . . . O(1) C(7) O(2) 124.10(14) yes . . . O(1) C(7) C(8) 121.98(10) yes . . . O(2) C(7) C(8) 113.92(11) yes . . . C(7) C(8) C(9) 129.92(11) yes . . . C(8) C(9) C(10) 131.42(14) yes . . . O(3) C(10) O(4) 121.46(11) yes . . . O(3) C(10) C(9) 119.83(12) yes . . . O(4) C(10) C(9) 118.70(13) yes . . . O(5) C(11) O(6) 120.72(11) yes . . . O(5) C(11) C(12) 118.90(13) yes . . . O(6) C(11) C(12) 120.38(11) yes . . . C(11) C(12) C(13) 131.32(14) yes . . . C(12) C(13) C(14) 129.75(12) yes . . . O(7) C(14) O(8) 123.93(14) yes . . . O(7) C(14) C(13) 122.74(10) yes . . . O(8) C(14) C(13) 113.32(11) yes . . . S(1) C(2) H(1) 121.307 no . . . C(3) C(2) H(1) 121.309 no . . . S(2) C(3) H(2) 121.473 no . . . C(2) C(3) H(2) 121.471 no . . . S(3) C(5) H(3) 121.537 no . . . C(6) C(5) H(3) 121.530 no . . . S(4) C(6) H(4) 121.310 no . . . C(5) C(6) H(4) 121.313 no . . . C(7) O(2) H(11) 117.0(10) no . . . C(10) O(3) H(10) 109.5(16) no . . . C(7) C(8) H(5) 115.038 no . . . C(9) C(8) H(5) 115.040 no . . . C(8) C(9) H(6) 114.284 no . . . C(10) C(9) H(6) 114.291 no . . . C(11) O(6) H(9) 110.2(16) no . . . C(14) O(8) H(11) 113.8(12) no . . . C(11) C(12) H(7) 114.339 no . . . C(13) C(12) H(7) 114.342 no . . . C(12) C(13) H(8) 115.124 no . . . C(14) C(13) H(8) 115.126 no . . . O(2) H(11) O(8) 176(3) no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C(1) S(1) C(2) C(3) 0.65(10) no . . . . C(2) S(1) C(1) S(2) -0.76(8) no . . . . C(2) S(1) C(1) C(4) 178.93(9) no . . . . C(1) S(2) C(3) C(2) -0.18(10) no . . . . C(3) S(2) C(1) S(1) 0.62(8) no . . . . C(3) S(2) C(1) C(4) -179.07(9) no . . . . C(4) S(3) C(5) C(6) -0.28(10) no . . . . C(5) S(3) C(4) S(4) 0.93(8) no . . . . C(5) S(3) C(4) C(1) -178.28(9) no . . . . C(4) S(4) C(6) C(5) 0.95(10) no . . . . C(6) S(4) C(4) S(3) -1.12(8) no . . . . C(6) S(4) C(4) C(1) 178.08(9) no . . . . S(1) C(1) C(4) S(3) 0.96(15) no . . . . S(1) C(1) C(4) S(4) -178.19(7) no . . . . S(2) C(1) C(4) S(3) -179.36(7) no . . . . S(2) C(1) C(4) S(4) 1.48(15) no . . . . S(1) C(2) C(3) S(2) -0.34(15) no . . . . S(3) C(5) C(6) S(4) -0.47(15) no . . . . O(1) C(7) C(8) C(9) -2.7(2) no . . . . O(2) C(7) C(8) C(9) 176.93(11) no . . . . C(7) C(8) C(9) C(10) 0.4(3) no . . . . C(8) C(9) C(10) O(3) 7.1(2) no . . . . C(8) C(9) C(10) O(4) -173.81(13) no . . . . O(5) C(11) C(12) C(13) -175.86(12) no . . . . O(6) C(11) C(12) C(13) 4.0(2) no . . . . C(11) C(12) C(13) C(14) -1.5(3) no . . . . C(12) C(13) C(14) O(7) 1.4(2) no . . . . C(12) C(13) C(14) O(8) -177.48(12) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 S(1) S(3) 3.2099(6) no . . S(2) S(4) 3.2501(6) no . . O(1) O(3) 2.4892(13) no . . O(1) C(9) 3.0226(19) no . . O(1) C(10) 3.1484(17) no . . O(1) O(8) 3.2739(13) no . . O(2) O(7) 3.2305(13) no . . O(2) C(14) 3.2063(18) no . . O(3) C(7) 3.1265(13) no . . O(3) C(8) 3.0472(14) no . . C(7) C(10) 3.2927(17) no . . C(7) O(8) 3.2233(18) no . . O(6) O(7) 2.4912(12) no . . O(6) C(13) 3.0484(14) no . . O(6) C(14) 3.1171(13) no . . O(7) C(11) 3.1472(17) no . . O(7) C(12) 3.0228(19) no . . C(11) C(14) 3.2782(17) no . . S(1) S(4) 3.4172(5) no . 3_666 S(1) O(1) 3.5448(12) no . 4_455 S(1) O(8) 3.1381(9) no . 4_455 S(2) S(3) 3.3566(5) no . 3_666 S(2) O(5) 2.8175(9) no . 4_556 S(3) S(2) 3.3566(5) no . 3_666 S(3) O(4) 2.8673(9) no . 4_454 S(3) O(7) 3.4733(11) no . . S(3) C(14) 3.5778(12) no . . S(4) S(1) 3.4172(5) no . 3_666 S(4) O(2) 3.1734(9) no . 4_555 S(4) O(7) 3.4351(12) no . 4_555 C(1) C(4) 3.3719(16) no . 3_666 C(1) O(2) 3.4229(15) no . . C(1) C(7) 3.4372(16) no . . C(2) C(6) 3.4823(18) no . 3_666 C(2) O(1) 3.2379(18) no . 4_455 C(2) C(8) 3.5114(18) no . . C(2) O(6) 3.2593(19) no . 2_556 C(2) O(7) 3.5711(16) no . 2_556 C(3) C(5) 3.4448(18) no . 3_666 C(3) O(5) 3.0572(15) no . 4_556 C(3) O(6) 3.3882(14) no . 4_556 C(4) C(1) 3.3719(16) no . 3_666 C(4) C(4) 3.5983(16) no . 3_666 C(4) O(2) 3.4907(16) no . . C(5) C(3) 3.4448(18) no . 3_666 C(5) O(3) 3.4184(15) no . 4_454 C(5) O(4) 3.1218(15) no . 4_454 C(5) O(7) 3.5603(17) no . . C(5) O(8) 3.4743(16) no . . C(5) C(13) 3.4358(18) no . . C(5) C(14) 3.2399(18) no . . C(6) C(2) 3.4823(18) no . 3_666 C(6) O(4) 3.216(2) no . 1_554 C(6) O(7) 3.1031(18) no . 4_555 C(6) O(8) 3.5002(17) no . . O(1) S(1) 3.5448(12) no . 4_555 O(1) C(2) 3.2379(18) no . 4_555 O(1) O(6) 3.4215(14) no . 3_656 O(1) C(11) 3.4913(16) no . 3_656 O(2) S(4) 3.1734(9) no . 4_455 O(2) C(1) 3.4229(15) no . . O(2) C(4) 3.4907(16) no . . O(2) C(13) 3.3272(17) no . 3_656 O(2) C(14) 3.4669(15) no . 3_656 O(3) C(5) 3.4184(15) no . 4_556 O(3) C(9) 3.5533(18) no . 4_555 O(3) O(5) 3.3551(16) no . 3_656 O(3) O(6) 3.5655(15) no . 4_556 O(4) S(3) 2.8673(9) no . 4_556 O(4) C(5) 3.1218(15) no . 4_556 O(4) C(6) 3.216(2) no . 1_556 O(4) O(5) 3.5166(15) no . 3_656 O(4) O(6) 3.1526(14) no . 4_556 O(4) O(7) 3.4555(13) no . 4_556 O(4) C(12) 3.5737(17) no . 1_556 C(7) C(1) 3.4372(16) no . . C(7) C(11) 3.5957(16) no . 3_656 C(7) C(12) 3.3859(18) no . 3_656 C(7) C(13) 3.4831(17) no . 3_656 C(8) C(2) 3.5114(18) no . . C(8) C(12) 3.3744(18) no . 3_656 C(9) O(3) 3.5533(18) no . 4_455 C(9) O(5) 3.4622(17) no . 3_656 C(10) O(5) 3.1689(17) no . 3_656 C(10) O(6) 3.3323(16) no . 4_556 O(5) S(2) 2.8175(9) no . 4_454 O(5) C(3) 3.0572(15) no . 4_454 O(5) O(3) 3.3551(16) no . 3_656 O(5) O(4) 3.5166(15) no . 3_656 O(5) C(9) 3.4622(17) no . 3_656 O(5) C(10) 3.1689(17) no . 3_656 O(5) C(12) 3.2735(19) no . 3_655 O(6) C(2) 3.2593(19) no . 2_546 O(6) C(3) 3.3882(14) no . 4_454 O(6) O(1) 3.4215(14) no . 3_656 O(6) O(3) 3.5655(15) no . 4_454 O(6) O(4) 3.1526(14) no . 4_454 O(6) C(10) 3.3323(16) no . 4_454 O(7) S(3) 3.4733(11) no . . O(7) S(4) 3.4351(12) no . 4_455 O(7) C(2) 3.5711(16) no . 2_546 O(7) C(5) 3.5603(17) no . . O(7) C(6) 3.1031(18) no . 4_455 O(7) O(4) 3.4555(13) no . 4_454 O(7) O(8) 3.4385(14) no . 3_656 O(8) S(1) 3.1381(9) no . 4_555 O(8) C(5) 3.4743(16) no . . O(8) C(6) 3.5002(17) no . . O(8) O(7) 3.4385(14) no . 3_656 O(8) O(8) 3.5223(15) no . 3_656 O(8) C(14) 3.4758(16) no . 3_656 C(11) O(1) 3.4913(16) no . 3_656 C(11) C(7) 3.5957(16) no . 3_656 C(12) O(4) 3.5737(17) no . 1_554 C(12) C(7) 3.3859(18) no . 3_656 C(12) C(8) 3.3744(18) no . 3_656 C(12) O(5) 3.2735(19) no . 3_655 C(13) C(5) 3.4358(18) no . . C(13) O(2) 3.3272(17) no . 3_656 C(13) C(7) 3.4831(17) no . 3_656 C(14) S(3) 3.5778(12) no . . C(14) C(5) 3.2399(18) no . . C(14) O(2) 3.4669(15) no . 3_656 C(14) O(8) 3.4758(16) no . 3_656 S(1) H(2) 3.5207 no . . S(2) H(1) 3.5220 no . . S(3) H(4) 3.5206 no . . S(4) H(3) 3.5253 no . . C(1) H(1) 3.4636 no . . C(1) H(2) 3.4671 no . . C(4) H(3) 3.4697 no . . C(4) H(4) 3.4652 no . . H(1) H(2) 2.3310 no . . H(3) H(4) 2.3330 no . . O(1) H(5) 3.2065 no . . O(1) H(10) 1.58(2) no . . O(1) H(11) 2.57(3) no . . O(2) H(5) 2.4346 no . . O(2) H(10) 3.561(19) no . . O(3) H(6) 3.2410 no . . O(4) H(6) 2.4854 no . . O(4) H(10) 2.95(3) no . . C(7) H(6) 3.3619 no . . C(7) H(10) 2.323(18) no . . C(8) H(10) 2.59(2) no . . C(8) H(11) 3.53(3) no . . C(9) H(10) 2.41(3) no . . C(10) H(5) 3.3780 no . . H(5) H(6) 2.1320 no . . H(5) H(10) 3.5397 no . . H(6) H(10) 3.3361 no . . O(5) H(7) 2.4857 no . . O(5) H(9) 2.93(3) no . . O(6) H(7) 3.2466 no . . O(7) H(8) 3.2034 no . . O(7) H(9) 1.61(2) no . . O(7) H(11) 2.44(3) no . . O(8) H(8) 2.4266 no . . O(8) H(9) 3.595(18) no . . C(11) H(8) 3.3706 no . . C(12) H(9) 2.43(3) no . . C(13) H(9) 2.62(3) no . . C(13) H(11) 3.37(3) no . . C(14) H(7) 3.3545 no . . C(14) H(9) 2.347(18) no . . H(7) H(8) 2.1295 no . . H(7) H(9) 3.3459 no . . H(8) H(9) 3.5658 no . . H(8) H(11) 3.5730 no . . S(1) H(5) 3.4609 no . . S(1) H(8) 3.4857 no . 4_455 S(2) H(5) 3.4133 no . 4_555 S(2) H(8) 3.5924 no . 2_656 S(3) H(4) 3.1652 no . 4_455 S(3) H(8) 3.1646 no . 4_455 S(3) H(11) 3.54(3) no . . S(4) H(5) 3.5062 no . 4_555 C(2) H(5) 3.3968 no . . C(2) H(9) 3.13(3) no . 2_556 C(3) H(3) 3.5628 no . 3_666 C(4) H(11) 3.41(3) no . . C(6) H(8) 3.5650 no . . C(6) H(9) 3.50(3) no . 4_555 H(1) H(2) 3.3931 no . 3_667 H(1) H(4) 3.5425 no . 3_666 H(1) O(1) 2.6490 no . 4_455 H(1) O(3) 3.5867 no . 4_455 H(1) H(5) 3.5591 no . . H(1) H(10) 3.0310 no . 4_455 H(1) O(6) 2.3970 no . 2_556 H(1) O(7) 3.0889 no . 2_556 H(1) C(11) 3.4110 no . 2_556 H(1) H(9) 2.3669 no . 2_556 H(2) H(1) 3.3931 no . 3_667 H(2) H(2) 3.3444 no . 3_667 H(2) H(3) 3.4659 no . 3_666 H(2) O(5) 2.6469 no . 4_556 H(2) O(6) 2.5807 no . 4_556 H(2) C(11) 2.9976 no . 4_556 H(2) H(9) 3.4020 no . 4_556 H(3) C(3) 3.5628 no . 3_666 H(3) H(2) 3.4659 no . 3_666 H(3) O(3) 2.5635 no . 4_454 H(3) O(4) 3.3077 no . 1_554 H(3) O(4) 2.7125 no . 4_454 H(3) C(10) 3.0147 no . 4_454 H(3) H(6) 2.9157 no . 1_554 H(3) H(10) 3.3936 no . 4_454 H(3) O(7) 3.5526 no . . H(3) C(12) 3.4432 no . . H(3) C(13) 3.2450 no . . H(3) C(14) 3.3302 no . . H(3) H(9) 3.5642 no . . H(4) S(3) 3.1652 no . 4_555 H(4) H(1) 3.5425 no . 3_666 H(4) O(4) 2.3839 no . 1_554 H(4) C(10) 3.4920 no . 1_554 H(4) O(6) 3.3651 no . 4_555 H(4) O(7) 2.4909 no . 4_555 H(4) C(14) 3.5932 no . 4_555 H(4) H(8) 3.3792 no . . H(4) H(9) 2.8029 no . 4_555 O(1) H(1) 2.6490 no . 4_555 O(1) H(5) 3.1420 no . 4_555 O(1) H(9) 3.40(2) no . 3_656 O(2) H(8) 3.4981 no . 3_656 O(3) H(1) 3.5867 no . 4_555 O(3) H(3) 2.5635 no . 4_556 O(3) H(5) 3.5368 no . 4_555 O(3) H(6) 2.6623 no . 4_555 O(4) H(3) 3.3077 no . 1_556 O(4) H(3) 2.7125 no . 4_556 O(4) H(4) 2.3839 no . 1_556 O(4) H(7) 3.1471 no . 1_556 O(4) H(8) 3.2791 no . 1_556 O(4) H(9) 3.00(2) no . 4_556 C(8) H(7) 3.3297 no . 3_656 C(9) H(7) 3.2001 no . 1_556 C(9) H(7) 3.5820 no . 3_656 C(10) H(3) 3.0147 no . 4_556 C(10) H(4) 3.4920 no . 1_556 C(10) H(7) 3.3149 no . 1_556 C(10) H(9) 3.49(2) no . 4_556 H(5) S(1) 3.4609 no . . H(5) S(2) 3.4133 no . 4_455 H(5) S(4) 3.5062 no . 4_455 H(5) C(2) 3.3968 no . . H(5) H(1) 3.5591 no . . H(5) O(1) 3.1420 no . 4_455 H(5) O(3) 3.5368 no . 4_455 H(5) H(10) 3.1484 no . 4_455 H(5) H(7) 3.4042 no . 3_656 H(6) H(3) 2.9157 no . 1_556 H(6) O(3) 2.6623 no . 4_455 H(6) H(10) 2.8459 no . 4_455 H(6) O(5) 3.4480 no . 1_556 H(6) C(11) 3.4194 no . 1_556 H(6) C(12) 3.2251 no . 1_556 H(6) H(7) 3.0025 no . 1_556 H(10) H(1) 3.0310 no . 4_555 H(10) H(3) 3.3936 no . 4_556 H(10) H(5) 3.1484 no . 4_555 H(10) H(6) 2.8459 no . 4_555 H(10) O(5) 3.42(3) no . 3_656 H(10) O(6) 3.53(2) no . 3_656 H(10) C(11) 3.42(2) no . 3_656 O(5) H(2) 2.6469 no . 4_454 O(5) H(6) 3.4480 no . 1_554 O(5) H(10) 3.42(3) no . 3_656 O(5) H(7) 2.3306 no . 3_655 O(6) H(1) 2.3970 no . 2_546 O(6) H(2) 2.5807 no . 4_454 O(6) H(4) 3.3651 no . 4_455 O(6) H(10) 3.53(2) no . 3_656 O(7) H(1) 3.0889 no . 2_546 O(7) H(3) 3.5526 no . . O(7) H(4) 2.4909 no . 4_455 O(7) H(11) 3.41(3) no . 3_656 O(8) H(11) 3.44(3) no . 3_656 C(11) H(1) 3.4110 no . 2_546 C(11) H(2) 2.9976 no . 4_454 C(11) H(6) 3.4194 no . 1_554 C(11) H(10) 3.42(2) no . 3_656 C(11) H(7) 3.2190 no . 3_655 C(12) H(3) 3.4432 no . . C(12) H(6) 3.2251 no . 1_554 C(12) H(7) 3.4022 no . 3_655 C(13) H(3) 3.2450 no . . C(14) H(3) 3.3302 no . . C(14) H(4) 3.5932 no . 4_455 C(14) H(11) 3.21(3) no . 3_656 H(7) O(4) 3.1471 no . 1_554 H(7) C(8) 3.3297 no . 3_656 H(7) C(9) 3.2001 no . 1_554 H(7) C(9) 3.5820 no . 3_656 H(7) C(10) 3.3149 no . 1_554 H(7) H(5) 3.4042 no . 3_656 H(7) H(6) 3.0025 no . 1_554 H(7) O(5) 2.3306 no . 3_655 H(7) C(11) 3.2190 no . 3_655 H(7) C(12) 3.4022 no . 3_655 H(7) H(7) 2.8082 no . 3_655 H(8) S(1) 3.4857 no . 4_555 H(8) S(2) 3.5924 no . 2_646 H(8) S(3) 3.1646 no . 4_555 H(8) C(6) 3.5650 no . . H(8) H(4) 3.3792 no . . H(8) O(2) 3.4981 no . 3_656 H(8) O(4) 3.2791 no . 1_554 H(9) C(2) 3.13(3) no . 2_546 H(9) C(6) 3.50(3) no . 4_455 H(9) H(1) 2.3669 no . 2_546 H(9) H(2) 3.4020 no . 4_454 H(9) H(3) 3.5642 no . . H(9) H(4) 2.8029 no . 4_455 H(9) O(1) 3.40(2) no . 3_656 H(9) O(4) 3.00(2) no . 4_454 H(9) C(10) 3.49(2) no . 4_454 H(11) S(3) 3.54(3) no . . H(11) C(4) 3.41(3) no . . H(11) O(7) 3.41(3) no . 3_656 H(11) O(8) 3.44(3) no . 3_656 H(11) C(14) 3.21(3) no . 3_656 #============================================================================== loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_angle_DHA _geom_hbond_publ_flag O(3) H(10) O(1) . . . 2.4892(13) 0.914 1.58(3) 177(3) no O(6) H(9) O(7) . . . 2.4912(12) 0.884 1.61(3) 175(3) no #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment '- crystal 2.cif' #============================================================================= data_takuta _database_code_depnum_ccdc_archive 'CCDC 871570' #TrackingRef '- crystal 2.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C31 H26 O14 S12' _chemical_formula_moiety 'C31 H26 O14 S12' _chemical_formula_weight 1007.26 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 10.9021(5) _cell_length_b 29.5810(11) _cell_length_c 12.2738(7) _cell_angle_alpha 90.0000 _cell_angle_beta 94.6880(16) _cell_angle_gamma 90.0000 _cell_volume 3945.0(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 39031 _cell_measurement_theta_min 3.17 _cell_measurement_theta_max 27.48 _cell_measurement_temperature 100 #------------------------------------------------------------------------------ _exptl_crystal_description needle _exptl_crystal_colour black _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.696 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2064.00 _exptl_absorpt_coefficient_mu 0.731 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.661 _exptl_absorpt_correction_T_max 0.930 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 100 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 57658 _diffrn_reflns_av_R_equivalents 0.0807 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 1.4 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 9016 _reflns_number_gt 5310 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0542 _refine_ls_wR_factor_ref 0.0785 _refine_ls_number_restraints ? _refine_ls_hydrogen_treatment mixed _refine_ls_number_reflns 5976 _refine_ls_number_parameters 545 _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979) 1231.0200 1700.1900 501.6750 ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 1.770 _refine_diff_density_min -0.607 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S(1) S 0.24798(9) 0.23308(3) 0.36236(7) 0.0186(3) Uani 1.0 4 d . . . S(2) S 0.26649(9) 0.17353(3) 0.55263(7) 0.0176(3) Uani 1.0 4 d . . . S(3) S 0.13120(9) 0.14881(3) 0.21429(8) 0.0227(3) Uani 1.0 4 d . . . S(4) S 0.14390(9) 0.09288(3) 0.41106(8) 0.0227(3) Uani 1.0 4 d . . . S(5) S 0.59073(9) 0.23806(3) 0.36644(7) 0.0182(3) Uani 1.0 4 d . . . S(6) S 0.60103(9) 0.17400(3) 0.55231(7) 0.0179(2) Uani 1.0 4 d . . . S(7) S 0.46879(9) 0.16024(3) 0.20671(8) 0.0229(3) Uani 1.0 4 d . . . S(8) S 0.47972(9) 0.09655(3) 0.39307(8) 0.0234(3) Uani 1.0 4 d . . . S(9) S 0.93065(9) 0.24267(3) 0.37910(7) 0.0185(2) Uani 1.0 4 d . . . S(10) S 0.94557(9) 0.18112(3) 0.56660(7) 0.0173(2) Uani 1.0 4 d . . . S(11) S 0.81419(9) 0.16051(3) 0.22597(7) 0.0222(3) Uani 1.0 4 d . . . S(12) S 0.82689(9) 0.10194(3) 0.41747(8) 0.0211(3) Uani 1.0 4 d . . . O(1) O -0.5307(3) 0.15389(9) 0.9366(3) 0.0241(7) Uani 1.0 4 d . . . O(2) O -0.6399(3) 0.17525(9) 0.7864(3) 0.0241(7) Uani 1.0 4 d . . . O(3) O -0.4105(3) 0.08551(9) 0.9990(3) 0.0266(8) Uani 1.0 4 d . . . O(4) O -0.3841(3) 0.01605(9) 0.9349(3) 0.0304(8) Uani 1.0 4 d . . . O(5) O -0.1892(3) 0.14844(9) 0.9345(3) 0.0231(7) Uani 1.0 4 d . . . O(6) O -0.2991(3) 0.17435(9) 0.7888(3) 0.0266(8) Uani 1.0 4 d . . . O(7) O -0.0887(3) 0.07580(9) 0.9858(3) 0.0252(7) Uani 1.0 4 d . . . O(8) O -0.0515(3) 0.00985(8) 0.9093(3) 0.0236(7) Uani 1.0 4 d . . . O(9) O 0.1419(3) 0.14262(10) 0.9354(3) 0.0235(7) Uani 1.0 4 d . . . O(10) O 0.0436(3) 0.17498(9) 0.7916(2) 0.0238(7) Uani 1.0 4 d . . . O(11) O 0.2395(3) 0.06894(9) 0.9751(3) 0.0258(8) Uani 1.0 4 d . . . O(12) O 0.2722(3) 0.00474(9) 0.8882(3) 0.0282(8) Uani 1.0 4 d . . . O(13) O 0.9723(8) -0.0111(3) 0.4486(7) 0.0492(18) Uiso 0.5000 4 d . . . O(15) O 0.7571(8) 0.0137(3) 0.5277(8) 0.0011(16) Uiso 0.2500 4 d . . . O(16) O 0.6120(10) 0.0262(3) 0.6020(8) 0.0101(18) Uiso 0.2500 4 d . . . O(17) O 0.5961(6) -0.01541(18) 0.4135(5) 0.0261(12) Uiso 0.5000 4 d . . . O(18) O 0.7610(9) 0.0101(3) 0.4850(9) 0.0082(19) Uiso 0.2500 4 d . . . O(19) O 0.5598(11) 0.0182(4) 0.5803(9) 0.018(2) Uiso 0.2500 4 d . . . C(1) C 0.2228(4) 0.18016(12) 0.4154(3) 0.0173(9) Uani 1.0 4 d . . . C(2) C 0.3158(4) 0.22849(12) 0.5727(3) 0.0193(9) Uani 1.0 4 d . . . C(3) C 0.3075(4) 0.25603(12) 0.4847(3) 0.0196(9) Uani 1.0 4 d . . . C(4) C 0.1705(4) 0.14475(12) 0.3526(3) 0.0176(9) Uani 1.0 4 d . . . C(5) C 0.0850(4) 0.09288(14) 0.1993(4) 0.0279(11) Uani 1.0 4 d . . . C(6) C 0.0922(4) 0.06758(14) 0.2896(4) 0.0276(11) Uani 1.0 4 d . . . C(7) C 0.5594(4) 0.18375(12) 0.4136(3) 0.0171(9) Uani 1.0 4 d . . . C(8) C 0.6505(4) 0.22933(12) 0.5785(3) 0.0193(9) Uani 1.0 4 d . . . C(9) C 0.6456(4) 0.25812(12) 0.4944(3) 0.0219(10) Uani 1.0 4 d . . . C(10) C 0.5091(4) 0.15118(12) 0.3461(3) 0.0190(9) Uani 1.0 4 d . . . C(11) C 0.4174(4) 0.10486(14) 0.1818(4) 0.0293(11) Uani 1.0 4 d . . . C(12) C 0.4224(4) 0.07650(14) 0.2657(4) 0.0295(11) Uani 1.0 4 d . . . C(13) C 0.9039(4) 0.18950(12) 0.4298(3) 0.0174(9) Uani 1.0 4 d . . . C(14) C 0.9967(4) 0.23607(12) 0.5896(3) 0.0184(9) Uani 1.0 4 d . . . C(15) C 0.9898(4) 0.26410(12) 0.5035(3) 0.0209(9) Uani 1.0 4 d . . . C(16) C 0.8530(4) 0.15477(12) 0.3642(3) 0.0185(9) Uani 1.0 4 d . . . C(17) C 0.7675(4) 0.10502(14) 0.2054(4) 0.0256(10) Uani 1.0 4 d . . . C(18) C 0.7749(4) 0.07831(13) 0.2941(4) 0.0262(11) Uani 1.0 4 d . . . C(19) C -0.5768(4) 0.14688(12) 0.8351(3) 0.0192(9) Uani 1.0 4 d . . . C(20) C -0.5538(4) 0.10274(13) 0.7817(3) 0.0230(10) Uani 1.0 4 d . . . C(21) C -0.4981(4) 0.06501(14) 0.8203(4) 0.0270(11) Uani 1.0 4 d . . . C(22) C -0.4272(4) 0.05621(12) 0.9267(3) 0.0216(10) Uani 1.0 4 d . . . C(23) C -0.2378(4) 0.14452(12) 0.8334(3) 0.0184(9) Uani 1.0 4 d . . . C(24) C -0.2176(4) 0.10169(13) 0.7704(3) 0.0221(10) Uani 1.0 4 d . . . C(25) C -0.1630(4) 0.06267(12) 0.7996(3) 0.0219(10) Uani 1.0 4 d . . . C(26) C -0.0975(4) 0.04936(12) 0.9074(4) 0.0219(10) Uani 1.0 4 d . . . C(27) C 0.0983(4) 0.14254(12) 0.8324(3) 0.0188(9) Uani 1.0 4 d . . . C(28) C 0.1139(4) 0.10147(12) 0.7638(3) 0.0219(10) Uani 1.0 4 d . . . C(29) C 0.1651(4) 0.06095(13) 0.7863(4) 0.0233(10) Uani 1.0 4 d . . . C(30) C 0.2282(4) 0.04451(12) 0.8910(4) 0.0231(10) Uani 1.0 4 d . . . C(31) C 0.6505(6) 0.00680(19) 0.5037(5) 0.0496(13) Uiso 1.0 4 d . . . H(1) H 0.3479 0.2390 0.6424 0.0232 Uiso 1.0 4 calc R . . H(2) H 0.3327 0.2868 0.4898 0.0236 Uiso 1.0 4 calc R . . H(3) H 0.0575 0.0808 0.1298 0.0332 Uiso 1.0 4 calc R . . H(4) H 0.0680 0.0367 0.2871 0.0329 Uiso 1.0 4 calc R . . H(5) H 0.6799 0.2386 0.6500 0.0230 Uiso 1.0 4 calc R . . H(6) H 0.6710 0.2887 0.5044 0.0264 Uiso 1.0 4 calc R . . H(7) H 0.3876 0.0955 0.1104 0.0351 Uiso 1.0 4 calc R . . H(8) H 0.3947 0.0462 0.2565 0.0356 Uiso 1.0 4 calc R . . H(9) H 1.0279 0.2458 0.6602 0.0221 Uiso 1.0 4 calc R . . H(10) H 1.0167 0.2946 0.5106 0.0250 Uiso 1.0 4 calc R . . H(11) H 0.7386 0.0941 0.1352 0.0306 Uiso 1.0 4 calc R . . H(12) H 0.7514 0.0474 0.2889 0.0313 Uiso 1.0 4 calc R . . H(13) H -0.5845 0.1011 0.7071 0.0278 Uiso 1.0 4 calc R . . H(14) H -0.5043 0.0401 0.7714 0.0321 Uiso 1.0 4 calc R . . H(15) H -0.2501 0.1028 0.6962 0.0264 Uiso 1.0 4 calc R . . H(16) H -0.1651 0.0402 0.7442 0.0261 Uiso 1.0 4 calc R . . H(17) H 0.0816 0.1048 0.6899 0.0263 Uiso 1.0 4 calc R . . H(18) H 0.1605 0.0399 0.7276 0.0278 Uiso 1.0 4 calc R . . H(19) H 0.171(7) 0.118(3) 0.943(6) 0.07(3) Uiso 1.0 4 d . . . H(20) H -0.161(7) 0.118(3) 0.953(6) 0.08(3) Uiso 1.0 4 d . . . H(21) H -0.476(6) 0.129(2) 0.958(5) 0.060(18) Uiso 1.0 4 d . . . 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) 0.0218(5) 0.0174(4) 0.0167(4) 0.0010(4) 0.0022(4) 0.0031(4) S(2) 0.0201(5) 0.0175(4) 0.0151(4) 0.0005(4) 0.0002(4) 0.0017(3) S(3) 0.0206(5) 0.0307(5) 0.0164(5) 0.0017(4) -0.0015(4) -0.0020(4) S(4) 0.0238(5) 0.0169(4) 0.0266(5) 0.0003(4) -0.0019(4) 0.0018(4) S(5) 0.0202(5) 0.0182(4) 0.0161(4) -0.0003(4) 0.0008(4) 0.0029(4) S(6) 0.0198(5) 0.0185(4) 0.0152(4) 0.0005(4) 0.0009(4) 0.0024(3) S(7) 0.0207(5) 0.0305(5) 0.0172(5) -0.0002(4) -0.0007(4) -0.0018(4) S(8) 0.0214(5) 0.0183(5) 0.0302(5) -0.0014(4) 0.0008(4) 0.0012(4) S(9) 0.0205(5) 0.0176(4) 0.0172(4) 0.0005(4) 0.0010(4) 0.0030(4) S(10) 0.0191(5) 0.0174(4) 0.0153(4) -0.0002(4) 0.0004(4) 0.0020(3) S(11) 0.0207(5) 0.0292(5) 0.0163(5) 0.0019(4) -0.0012(4) -0.0004(4) S(12) 0.0232(5) 0.0176(4) 0.0224(5) -0.0008(4) 0.0007(4) -0.0009(4) O(1) 0.0290(16) 0.0219(14) 0.0208(14) 0.0035(12) -0.0025(12) -0.0008(11) O(2) 0.0262(15) 0.0238(13) 0.0222(13) 0.0044(12) 0.0013(12) 0.0022(11) O(3) 0.0291(16) 0.0259(14) 0.0232(14) 0.0040(12) -0.0073(12) -0.0007(11) O(4) 0.0357(18) 0.0250(14) 0.0296(16) 0.0087(13) -0.0014(14) 0.0029(12) O(5) 0.0285(16) 0.0198(13) 0.0204(13) 0.0026(11) -0.0024(12) -0.0006(10) O(6) 0.0331(17) 0.0213(14) 0.0248(14) 0.0073(12) -0.0000(13) 0.0015(11) O(7) 0.0305(16) 0.0227(13) 0.0209(14) 0.0057(12) -0.0060(12) -0.0012(11) O(8) 0.0256(16) 0.0175(13) 0.0267(15) 0.0053(11) -0.0041(12) -0.0003(11) O(9) 0.0290(16) 0.0208(14) 0.0204(14) 0.0048(12) -0.0007(12) 0.0004(11) O(10) 0.0296(16) 0.0198(13) 0.0216(14) 0.0046(11) 0.0004(12) -0.0007(11) O(11) 0.0303(17) 0.0243(14) 0.0217(14) 0.0061(12) -0.0037(12) -0.0010(11) O(12) 0.0361(18) 0.0189(13) 0.0284(15) 0.0070(12) -0.0041(13) 0.0008(11) C(1) 0.0160(18) 0.0196(17) 0.0161(17) 0.0045(14) 0.0005(14) 0.0026(13) C(2) 0.0183(19) 0.0192(17) 0.0207(18) -0.0011(14) 0.0029(15) -0.0035(14) C(3) 0.019(2) 0.0184(17) 0.0211(18) 0.0009(14) 0.0030(15) -0.0008(14) C(4) 0.0149(18) 0.0202(17) 0.0176(17) 0.0008(14) 0.0012(14) 0.0021(14) C(5) 0.022(2) 0.032(2) 0.030(2) 0.0011(16) -0.0020(17) -0.0136(17) C(6) 0.020(2) 0.0239(19) 0.038(3) -0.0009(16) -0.0016(18) -0.0082(17) C(7) 0.0142(18) 0.0204(17) 0.0172(17) -0.0006(14) 0.0033(14) 0.0042(13) C(8) 0.0180(19) 0.0217(17) 0.0180(17) -0.0005(15) 0.0012(15) -0.0022(14) C(9) 0.022(2) 0.0186(17) 0.0249(19) -0.0001(15) 0.0030(16) -0.0008(15) C(10) 0.020(2) 0.0210(17) 0.0163(17) 0.0003(14) 0.0019(15) 0.0015(14) C(11) 0.024(3) 0.036(3) 0.028(2) -0.0033(18) 0.0011(17) -0.0138(18) C(12) 0.024(3) 0.025(2) 0.040(3) -0.0029(16) 0.0063(19) -0.0136(18) C(13) 0.0162(18) 0.0197(17) 0.0161(17) 0.0006(14) 0.0006(14) 0.0043(13) C(14) 0.0187(19) 0.0190(17) 0.0177(17) -0.0013(14) 0.0030(15) -0.0033(14) C(15) 0.021(2) 0.0186(17) 0.0228(18) -0.0000(14) 0.0021(15) -0.0014(14) C(16) 0.0170(19) 0.0218(18) 0.0168(17) 0.0027(14) 0.0016(15) 0.0011(14) C(17) 0.019(2) 0.030(2) 0.028(2) 0.0002(16) -0.0011(16) -0.0104(16) C(18) 0.024(3) 0.0246(19) 0.030(2) -0.0009(16) 0.0005(17) -0.0100(16) C(19) 0.0169(19) 0.0210(17) 0.0200(18) 0.0003(14) 0.0019(15) 0.0008(14) C(20) 0.025(3) 0.030(2) 0.0142(17) 0.0024(16) 0.0025(15) -0.0032(15) C(21) 0.032(3) 0.0251(19) 0.0231(19) 0.0065(17) -0.0010(17) -0.0012(16) C(22) 0.018(2) 0.0237(18) 0.0233(19) 0.0016(15) 0.0039(16) 0.0014(15) C(23) 0.0193(19) 0.0186(17) 0.0175(17) -0.0021(14) 0.0038(15) 0.0011(14) C(24) 0.026(3) 0.0240(18) 0.0163(18) 0.0026(16) -0.0001(15) -0.0025(14) C(25) 0.025(2) 0.0213(18) 0.0191(18) 0.0030(15) -0.0018(16) -0.0032(14) C(26) 0.023(2) 0.0178(17) 0.0242(19) -0.0015(15) -0.0014(16) 0.0017(14) C(27) 0.0194(19) 0.0182(17) 0.0186(18) -0.0014(14) 0.0009(15) 0.0005(14) C(28) 0.024(2) 0.0231(18) 0.0183(18) -0.0019(16) 0.0010(15) 0.0004(14) C(29) 0.026(3) 0.0204(18) 0.0232(19) 0.0022(15) -0.0024(16) -0.0023(15) C(30) 0.025(3) 0.0180(17) 0.025(2) -0.0014(15) -0.0018(17) 0.0023(15) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SIR2002 (Burla, et al., 2003)' _computing_structure_refinement 'CRYSTALS (Carruthers, et al., 1999)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 S(1) C(1) 1.726(4) yes . . S(1) C(3) 1.726(4) yes . . S(2) C(1) 1.724(4) yes . . S(2) C(2) 1.724(4) yes . . S(3) C(4) 1.721(4) yes . . S(3) C(5) 1.735(5) yes . . S(4) C(4) 1.728(4) yes . . S(4) C(6) 1.721(5) yes . . S(5) C(7) 1.751(4) yes . . S(5) C(9) 1.739(4) yes . . S(6) C(7) 1.749(4) yes . . S(6) C(8) 1.745(4) yes . . S(7) C(10) 1.752(4) yes . . S(7) C(11) 1.750(5) yes . . S(8) C(10) 1.754(4) yes . . S(8) C(12) 1.739(5) yes . . S(9) C(13) 1.725(4) yes . . S(9) C(15) 1.729(4) yes . . S(10) C(13) 1.721(4) yes . . S(10) C(14) 1.734(4) yes . . S(11) C(16) 1.723(4) yes . . S(11) C(17) 1.731(5) yes . . S(12) C(16) 1.727(4) yes . . S(12) C(18) 1.721(5) yes . . O(1) C(19) 1.321(5) yes . . O(2) C(19) 1.212(5) yes . . O(3) C(22) 1.243(5) yes . . O(4) C(22) 1.279(5) yes . . O(5) C(23) 1.314(5) yes . . O(6) C(23) 1.211(5) yes . . O(7) C(26) 1.237(5) yes . . O(8) C(26) 1.272(5) yes . . O(9) C(27) 1.314(5) yes . . O(10) C(27) 1.216(5) yes . . O(11) C(30) 1.258(5) yes . . O(12) C(30) 1.272(5) yes . . O(13) O(13) 1.504(11) yes . 3_756 O(15) O(16) 1.925(14) yes . . O(15) O(18) 0.540(15) yes . . O(15) C(31) 1.194(10) yes . . O(16) O(19) 0.652(15) yes . . O(16) C(31) 1.429(12) yes . . O(17) O(19) 1.710(14) yes . 3_656 O(17) C(31) 1.379(8) yes . . O(18) C(31) 1.248(12) yes . . O(19) C(31) 1.458(13) yes . . C(1) C(4) 1.395(5) yes . . C(2) C(3) 1.350(6) yes . . C(5) C(6) 1.335(6) yes . . C(7) C(10) 1.357(5) yes . . C(8) C(9) 1.336(6) yes . . C(11) C(12) 1.326(6) yes . . C(13) C(16) 1.393(5) yes . . C(14) C(15) 1.340(6) yes . . C(17) C(18) 1.342(6) yes . . C(19) C(20) 1.491(6) yes . . C(20) C(21) 1.338(6) yes . . C(21) C(22) 1.485(6) yes . . C(23) C(24) 1.510(6) yes . . C(24) C(25) 1.334(6) yes . . C(25) C(26) 1.503(6) yes . . C(27) C(28) 1.496(6) yes . . C(28) C(29) 1.341(6) yes . . C(29) C(30) 1.488(6) yes . . O(1) H(21) 0.97(6) no . . O(3) H(21) 1.54(6) no . . O(5) H(20) 0.97(8) no . . O(7) H(20) 1.52(7) no . . O(9) H(19) 0.81(7) no . . C(2) H(1) 0.950 no . . C(3) H(2) 0.950 no . . C(5) H(3) 0.950 no . . C(6) H(4) 0.950 no . . C(8) H(5) 0.950 no . . C(9) H(6) 0.950 no . . C(11) H(7) 0.950 no . . C(12) H(8) 0.950 no . . C(14) H(9) 0.950 no . . C(15) H(10) 0.950 no . . C(17) H(11) 0.950 no . . C(18) H(12) 0.950 no . . C(20) H(13) 0.950 no . . C(21) H(14) 0.950 no . . C(24) H(15) 0.950 no . . C(25) H(16) 0.950 no . . C(28) H(17) 0.950 no . . C(29) H(18) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C(1) S(1) C(3) 95.09(17) yes . . . C(1) S(2) C(2) 95.19(18) yes . . . C(4) S(3) C(5) 94.87(19) yes . . . C(4) S(4) C(6) 94.64(19) yes . . . C(7) S(5) C(9) 94.38(17) yes . . . C(7) S(6) C(8) 94.39(18) yes . . . C(10) S(7) C(11) 94.51(19) yes . . . C(10) S(8) C(12) 94.63(19) yes . . . C(13) S(9) C(15) 94.43(18) yes . . . C(13) S(10) C(14) 94.55(18) yes . . . C(16) S(11) C(17) 95.49(19) yes . . . C(16) S(12) C(18) 94.99(19) yes . . . O(16) O(15) O(18) 129.0(15) yes . . . O(16) O(15) C(31) 47.8(5) yes . . . O(18) O(15) C(31) 82.9(14) yes . . . O(15) O(16) O(19) 117.4(14) yes . . . O(15) O(16) C(31) 38.2(5) yes . . . O(19) O(16) C(31) 79.4(13) yes . . . O(19) O(17) C(31) 110.5(6) yes 3_656 . . O(15) O(18) C(31) 71.7(14) yes . . . O(16) O(19) O(17) 146.7(16) yes . . 3_656 O(16) O(19) C(31) 74.5(14) yes . . . O(17) O(19) C(31) 138.3(8) yes 3_656 . . S(1) C(1) S(2) 115.6(2) yes . . . S(1) C(1) C(4) 122.9(3) yes . . . S(2) C(1) C(4) 121.5(3) yes . . . S(2) C(2) C(3) 117.1(3) yes . . . S(1) C(3) C(2) 117.0(3) yes . . . S(3) C(4) S(4) 115.8(2) yes . . . S(3) C(4) C(1) 123.4(3) yes . . . S(4) C(4) C(1) 120.8(3) yes . . . S(3) C(5) C(6) 116.7(4) yes . . . S(4) C(6) C(5) 117.9(4) yes . . . S(5) C(7) S(6) 115.5(2) yes . . . S(5) C(7) C(10) 122.0(3) yes . . . S(6) C(7) C(10) 122.5(3) yes . . . S(6) C(8) C(9) 117.6(3) yes . . . S(5) C(9) C(8) 118.0(3) yes . . . S(7) C(10) S(8) 115.1(2) yes . . . S(7) C(10) C(7) 123.0(3) yes . . . S(8) C(10) C(7) 122.0(3) yes . . . S(7) C(11) C(12) 117.6(4) yes . . . S(8) C(12) C(11) 118.1(4) yes . . . S(9) C(13) S(10) 116.4(2) yes . . . S(9) C(13) C(16) 122.3(3) yes . . . S(10) C(13) C(16) 121.3(3) yes . . . S(10) C(14) C(15) 117.1(3) yes . . . S(9) C(15) C(14) 117.5(3) yes . . . S(11) C(16) S(12) 115.3(2) yes . . . S(11) C(16) C(13) 123.4(3) yes . . . S(12) C(16) C(13) 121.3(3) yes . . . S(11) C(17) C(18) 116.3(4) yes . . . S(12) C(18) C(17) 117.9(3) yes . . . O(1) C(19) O(2) 120.9(4) yes . . . O(1) C(19) C(20) 119.2(4) yes . . . O(2) C(19) C(20) 119.9(4) yes . . . C(19) C(20) C(21) 131.5(4) yes . . . C(20) C(21) C(22) 130.2(4) yes . . . O(3) C(22) O(4) 124.1(4) yes . . . O(3) C(22) C(21) 122.7(4) yes . . . O(4) C(22) C(21) 113.2(4) yes . . . O(5) C(23) O(6) 121.9(4) yes . . . O(5) C(23) C(24) 119.6(4) yes . . . O(6) C(23) C(24) 118.5(4) yes . . . C(23) C(24) C(25) 132.0(4) yes . . . C(24) C(25) C(26) 129.2(4) yes . . . O(7) C(26) O(8) 124.1(4) yes . . . O(7) C(26) C(25) 121.3(4) yes . . . O(8) C(26) C(25) 114.6(4) yes . . . O(9) C(27) O(10) 121.4(4) yes . . . O(9) C(27) C(28) 119.6(4) yes . . . O(10) C(27) C(28) 118.9(4) yes . . . C(27) C(28) C(29) 132.4(4) yes . . . C(28) C(29) C(30) 128.7(4) yes . . . O(11) C(30) O(12) 122.8(4) yes . . . O(11) C(30) C(29) 121.9(4) yes . . . O(12) C(30) C(29) 115.4(4) yes . . . O(15) C(31) O(16) 94.0(7) yes . . . O(15) C(31) O(17) 128.8(7) yes . . . O(15) C(31) O(18) 25.4(7) yes . . . O(15) C(31) O(19) 119.9(8) yes . . . O(16) C(31) O(17) 137.1(7) yes . . . O(16) C(31) O(18) 118.5(8) yes . . . O(16) C(31) O(19) 26.1(6) yes . . . O(17) C(31) O(18) 104.3(7) yes . . . O(17) C(31) O(19) 111.0(7) yes . . . O(18) C(31) O(19) 144.6(8) yes . . . C(19) O(1) H(21) 108(4) no . . . C(22) O(3) H(21) 108(3) no . . . C(23) O(5) H(20) 104(4) no . . . C(26) O(7) H(20) 108(3) no . . . C(27) O(9) H(19) 102(5) no . . . S(2) C(2) H(1) 121.673 no . . . C(3) C(2) H(1) 121.261 no . . . S(1) C(3) H(2) 121.335 no . . . C(2) C(3) H(2) 121.618 no . . . S(3) C(5) H(3) 121.467 no . . . C(6) C(5) H(3) 121.804 no . . . S(4) C(6) H(4) 121.144 no . . . C(5) C(6) H(4) 120.913 no . . . S(6) C(8) H(5) 121.151 no . . . C(9) C(8) H(5) 121.250 no . . . S(5) C(9) H(6) 121.047 no . . . C(8) C(9) H(6) 120.945 no . . . S(7) C(11) H(7) 120.949 no . . . C(12) C(11) H(7) 121.411 no . . . S(8) C(12) H(8) 121.075 no . . . C(11) C(12) H(8) 120.795 no . . . S(10) C(14) H(9) 121.320 no . . . C(15) C(14) H(9) 121.579 no . . . S(9) C(15) H(10) 121.247 no . . . C(14) C(15) H(10) 121.242 no . . . S(11) C(17) H(11) 121.799 no . . . C(18) C(17) H(11) 121.911 no . . . S(12) C(18) H(12) 121.114 no . . . C(17) C(18) H(12) 120.989 no . . . C(19) C(20) H(13) 114.148 no . . . C(21) C(20) H(13) 114.384 no . . . C(20) C(21) H(14) 114.647 no . . . C(22) C(21) H(14) 115.114 no . . . C(23) C(24) H(15) 113.828 no . . . C(25) C(24) H(15) 114.196 no . . . C(24) C(25) H(16) 115.401 no . . . C(26) C(25) H(16) 115.377 no . . . C(27) C(28) H(17) 113.808 no . . . C(29) C(28) H(17) 113.826 no . . . C(28) C(29) H(18) 115.647 no . . . C(30) C(29) H(18) 115.639 no . . . O(5) H(20) O(7) 167(7) no . . . O(1) H(21) O(3) 170(7) no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C(1) S(1) C(3) C(2) 0.6(3) no . . . . C(3) S(1) C(1) S(2) -1.2(3) no . . . . C(3) S(1) C(1) C(4) 178.7(3) no . . . . C(1) S(2) C(2) C(3) -0.9(3) no . . . . C(2) S(2) C(1) S(1) 1.3(3) no . . . . C(2) S(2) C(1) C(4) -178.6(3) no . . . . C(4) S(3) C(5) C(6) 0.8(4) no . . . . C(5) S(3) C(4) S(4) -2.2(3) no . . . . C(5) S(3) C(4) C(1) 176.5(3) no . . . . C(4) S(4) C(6) C(5) -2.1(4) no . . . . C(6) S(4) C(4) S(3) 2.6(3) no . . . . C(6) S(4) C(4) C(1) -176.2(3) no . . . . C(7) S(5) C(9) C(8) 2.0(3) no . . . . C(9) S(5) C(7) S(6) -3.2(3) no . . . . C(9) S(5) C(7) C(10) 178.5(3) no . . . . C(7) S(6) C(8) C(9) -1.8(3) no . . . . C(8) S(6) C(7) S(5) 3.1(3) no . . . . C(8) S(6) C(7) C(10) -178.5(3) no . . . . C(10) S(7) C(11) C(12) 0.7(4) no . . . . C(11) S(7) C(10) S(8) -1.1(3) no . . . . C(11) S(7) C(10) C(7) 178.9(3) no . . . . C(10) S(8) C(12) C(11) -0.6(4) no . . . . C(12) S(8) C(10) S(7) 1.0(3) no . . . . C(12) S(8) C(10) C(7) -178.9(3) no . . . . C(13) S(9) C(15) C(14) 0.5(3) no . . . . C(15) S(9) C(13) S(10) -1.1(3) no . . . . C(15) S(9) C(13) C(16) 179.8(3) no . . . . C(13) S(10) C(14) C(15) -0.8(3) no . . . . C(14) S(10) C(13) S(9) 1.2(3) no . . . . C(14) S(10) C(13) C(16) -179.7(3) no . . . . C(16) S(11) C(17) C(18) 0.4(3) no . . . . C(17) S(11) C(16) S(12) -1.7(3) no . . . . C(17) S(11) C(16) C(13) 177.3(3) no . . . . C(16) S(12) C(18) C(17) -1.8(4) no . . . . C(18) S(12) C(16) S(11) 2.1(3) no . . . . C(18) S(12) C(16) C(13) -176.9(3) no . . . . O(16) O(15) O(18) C(31) -13.7(12) no . . . . O(18) O(15) O(16) O(19) 25(3) no . . . . O(18) O(15) O(16) C(31) 18.5(16) no . . . . O(16) O(15) C(31) O(16) 0.0(4) no . . . . O(16) O(15) C(31) O(17) -176.2(10) no . . . . O(16) O(15) C(31) O(18) 165.6(9) no . . . . O(16) O(15) C(31) O(19) -3.1(5) no . . . . C(31) O(15) O(16) O(19) 6.8(10) no . . . . C(31) O(15) O(16) C(31) 0.0(4) no . . . . O(18) O(15) C(31) O(16) -165.6(13) no . . . . O(18) O(15) C(31) O(17) 18.3(15) no . . . . O(18) O(15) C(31) O(18) 0.0(10) no . . . . O(18) O(15) C(31) O(19) -168.7(12) no . . . . C(31) O(15) O(18) C(31) 0.0(3) no . . . . O(15) O(16) O(19) O(17) -175.8(16) no . . . 3_656 O(15) O(16) O(19) C(31) -4.3(9) no . . . . O(15) O(16) C(31) O(15) 0.0(4) no . . . . O(15) O(16) C(31) O(17) 175.6(11) no . . . . O(15) O(16) C(31) O(18) -7.0(5) no . . . . O(15) O(16) C(31) O(19) 173.8(9) no . . . . O(19) O(16) C(31) O(15) -173.8(12) no . . . . O(19) O(16) C(31) O(17) 1.8(16) no . . . . O(19) O(16) C(31) O(18) 179.2(12) no . . . . O(19) O(16) C(31) O(19) 0.0(9) no . . . . C(31) O(16) O(19) O(17) -171(3) no . . . 3_656 C(31) O(16) O(19) C(31) 0.0(3) no . . . . O(19) O(17) C(31) O(15) 177.6(6) no 3_656 . . . O(19) O(17) C(31) O(16) 3.2(10) no 3_656 . . . O(19) O(17) C(31) O(18) -174.4(5) no 3_656 . . . O(19) O(17) C(31) O(19) 4.1(7) no 3_656 . . . C(31) O(17) O(19) O(16) -173(2) no . . 3_656 3_656 C(31) O(17) O(19) C(31) -5.7(13) no . . 3_656 3_656 O(15) O(18) C(31) O(15) 0.0(9) no . . . . O(15) O(18) C(31) O(16) 16.4(14) no . . . . O(15) O(18) C(31) O(17) -165.4(12) no . . . . O(15) O(18) C(31) O(19) 17.0(18) no . . . . O(16) O(19) C(31) O(15) 7.1(14) no . . . . O(16) O(19) C(31) O(16) 0.0(9) no . . . . O(16) O(19) C(31) O(17) -178.7(11) no . . . . O(16) O(19) C(31) O(18) -1.2(18) no . . . . O(17) O(19) C(31) O(15) -179.9(8) no 3_656 . . . O(17) O(19) C(31) O(16) 173.0(18) no 3_656 . . . O(17) O(19) C(31) O(17) -5.7(13) no 3_656 . . . O(17) O(19) C(31) O(18) 171.7(7) no 3_656 . . . S(1) C(1) C(4) S(3) 3.0(5) no . . . . S(1) C(1) C(4) S(4) -178.3(3) no . . . . S(2) C(1) C(4) S(3) -177.2(3) no . . . . S(2) C(1) C(4) S(4) 1.5(5) no . . . . S(2) C(2) C(3) S(1) 0.2(5) no . . . . S(3) C(5) C(6) S(4) 0.9(5) no . . . . S(5) C(7) C(10) S(7) -0.9(5) no . . . . S(5) C(7) C(10) S(8) 179.1(2) no . . . . S(6) C(7) C(10) S(7) -179.1(3) no . . . . S(6) C(7) C(10) S(8) 0.8(5) no . . . . S(6) C(8) C(9) S(5) -0.1(5) no . . . . S(7) C(11) C(12) S(8) -0.1(5) no . . . . S(9) C(13) C(16) S(11) 1.3(5) no . . . . S(9) C(13) C(16) S(12) -179.8(3) no . . . . S(10) C(13) C(16) S(11) -177.8(3) no . . . . S(10) C(13) C(16) S(12) 1.1(5) no . . . . S(10) C(14) C(15) S(9) 0.2(5) no . . . . S(11) C(17) C(18) S(12) 1.0(5) no . . . . O(1) C(19) C(20) C(21) 4.9(7) no . . . . O(2) C(19) C(20) C(21) -173.1(4) no . . . . C(19) C(20) C(21) C(22) -8.2(8) no . . . . C(20) C(21) C(22) O(3) 0.5(8) no . . . . C(20) C(21) C(22) O(4) -178.4(5) no . . . . O(5) C(23) C(24) C(25) 5.2(7) no . . . . O(6) C(23) C(24) C(25) -174.6(4) no . . . . C(23) C(24) C(25) C(26) -2.8(8) no . . . . C(24) C(25) C(26) O(7) 0.6(7) no . . . . C(24) C(25) C(26) O(8) -178.1(4) no . . . . O(9) C(27) C(28) C(29) 1.4(7) no . . . . O(10) C(27) C(28) C(29) -177.5(4) no . . . . C(27) C(28) C(29) C(30) -2.2(8) no . . . . C(28) C(29) C(30) O(11) 0.6(7) no . . . . C(28) C(29) C(30) O(12) -177.6(4) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 S(1) S(3) 3.2802(13) no . . S(2) S(4) 3.1808(13) no . . S(5) S(7) 3.2379(13) no . . S(6) S(8) 3.2242(13) no . . S(9) S(11) 3.2651(13) no . . S(10) S(12) 3.1817(13) no . . O(1) C(21) 3.026(5) no . . O(1) C(22) 3.108(5) no . . O(3) C(19) 3.167(5) no . . O(3) C(20) 3.022(5) no . . O(5) C(25) 3.056(5) no . . O(5) C(26) 3.123(5) no . . O(7) C(23) 3.126(5) no . . O(7) C(24) 2.990(5) no . . O(9) O(11) 2.457(4) no . . O(9) C(29) 3.053(5) no . . O(9) C(30) 3.113(5) no . . O(11) C(27) 3.120(5) no . . O(11) C(28) 2.991(5) no . . O(16) O(19) 3.091(14) no . 3_656 O(16) C(31) 3.196(12) no . 3_656 O(17) O(17) 3.234(9) no . 3_656 O(19) O(19) 2.515(15) no . 3_656 C(19) C(22) 3.289(5) no . . C(23) C(26) 3.295(5) no . . C(27) C(30) 3.281(5) no . . C(31) C(31) 3.299(9) no . 3_656 S(1) S(9) 3.4939(14) no . 1_455 S(1) O(2) 3.147(3) no . 4_654 S(1) O(10) 3.578(3) no . 4_554 S(1) C(15) 3.544(5) no . 1_455 S(2) S(10) 3.5240(14) no . 1_455 S(2) O(2) 2.966(3) no . 1_655 S(2) C(14) 3.536(4) no . 1_455 S(3) S(11) 3.4880(14) no . 1_455 S(3) O(9) 3.439(3) no . 1_554 S(3) C(11) 3.433(5) no . . S(4) S(12) 3.4737(14) no . 1_455 S(4) O(13) 3.283(8) no . 3_656 S(4) O(15) 3.396(8) no . 3_656 S(4) O(18) 3.429(9) no . 3_656 S(5) O(1) 3.591(3) no . 4_654 S(5) O(6) 3.042(3) no . 4_654 S(5) C(3) 3.558(4) no . . S(6) O(6) 3.015(3) no . 1_655 S(6) C(2) 3.529(4) no . . S(7) O(1) 3.321(3) no . 1_654 S(8) O(16) 3.518(9) no . . S(8) O(17) 3.548(6) no . . S(8) O(17) 3.522(6) no . 3_656 S(8) O(19) 3.330(10) no . . S(8) O(19) 3.441(10) no . 3_656 S(8) C(18) 3.572(5) no . . S(8) C(31) 3.456(6) no . . S(9) S(1) 3.4939(14) no . 1_655 S(9) O(5) 3.562(3) no . 4_654 S(9) O(10) 2.970(3) no . 4_654 S(9) C(9) 3.548(5) no . . S(10) S(2) 3.5240(14) no . 1_655 S(10) O(10) 2.884(3) no . 1_655 S(10) C(8) 3.533(4) no . . S(11) S(3) 3.4880(14) no . 1_655 S(11) O(5) 3.593(3) no . 1_654 S(12) S(4) 3.4737(14) no . 1_655 S(12) O(15) 3.064(8) no . . S(12) O(18) 2.947(9) no . . S(12) C(6) 3.550(5) no . 1_655 O(1) S(5) 3.591(3) no . 4_455 O(1) S(7) 3.321(3) no . 1_456 O(1) O(6) 3.283(5) no . . O(1) O(9) 3.583(5) no . 1_455 O(1) C(3) 3.276(5) no . 4_455 O(1) C(9) 3.279(5) no . 4_455 O(1) C(11) 3.429(6) no . 1_456 O(1) C(23) 3.541(5) no . . O(2) S(1) 3.147(3) no . 4_455 O(2) S(2) 2.966(3) no . 1_455 O(2) O(9) 3.263(5) no . 1_455 O(2) O(10) 3.456(4) no . 1_455 O(2) C(2) 3.063(5) no . 1_455 O(2) C(3) 3.258(5) no . 4_455 O(2) C(27) 3.109(5) no . 1_455 O(2) C(28) 3.453(5) no . 1_455 O(3) O(5) 3.198(5) no . . O(3) O(7) 3.537(5) no . . O(3) O(12) 3.313(4) no . 3_557 O(3) C(11) 3.094(6) no . 1_456 O(3) C(17) 3.117(5) no . 1_456 O(3) C(23) 3.368(5) no . . O(4) O(4) 3.241(5) no . 3_457 O(4) O(11) 3.121(4) no . 3_557 O(4) O(12) 2.479(4) no . 3_557 O(4) C(22) 3.502(5) no . 3_457 O(4) C(25) 3.335(5) no . . O(4) C(26) 3.319(6) no . . O(4) C(30) 3.174(5) no . 3_557 O(5) S(9) 3.562(3) no . 4_455 O(5) S(11) 3.593(3) no . 1_456 O(5) O(3) 3.198(5) no . . O(5) O(10) 3.295(4) no . . O(5) C(9) 3.412(5) no . 4_455 O(5) C(15) 3.309(5) no . 4_455 O(5) C(27) 3.474(5) no . . O(6) S(5) 3.042(3) no . 4_455 O(6) S(6) 3.015(3) no . 1_455 O(6) O(1) 3.283(5) no . . O(6) C(8) 3.062(5) no . 1_455 O(6) C(9) 3.313(5) no . 4_455 O(6) C(19) 3.229(5) no . . O(6) C(20) 3.487(5) no . . O(7) O(3) 3.537(5) no . . O(7) O(8) 3.176(4) no . 3_557 O(7) O(9) 3.296(5) no . . O(7) O(11) 3.597(5) no . . O(7) O(12) 3.547(5) no . 3_557 O(7) C(5) 3.146(5) no . 1_556 O(7) C(17) 3.341(6) no . 1_456 O(7) C(27) 3.496(5) no . . O(8) O(7) 3.176(4) no . 3_557 O(8) O(8) 2.478(4) no . 3_557 O(8) O(11) 3.482(4) no . 3_557 O(8) O(12) 3.562(5) no . . O(8) C(5) 3.327(5) no . 3_556 O(8) C(6) 3.351(5) no . 3_556 O(8) C(26) 3.189(5) no . 3_557 O(8) C(29) 3.274(5) no . . O(8) C(30) 3.242(5) no . . O(9) S(3) 3.439(3) no . 1_556 O(9) O(1) 3.583(5) no . 1_655 O(9) O(2) 3.263(5) no . 1_655 O(9) O(7) 3.296(5) no . . O(9) C(3) 3.526(5) no . 4_555 O(9) C(15) 3.360(5) no . 4_455 O(9) C(19) 3.399(5) no . 1_655 O(10) S(1) 3.578(3) no . 4_555 O(10) S(9) 2.970(3) no . 4_455 O(10) S(10) 2.884(3) no . 1_455 O(10) O(2) 3.456(4) no . 1_655 O(10) O(5) 3.295(4) no . . O(10) C(14) 3.077(5) no . 1_455 O(10) C(15) 3.257(5) no . 4_455 O(10) C(23) 3.277(5) no . . O(10) C(24) 3.572(5) no . . O(11) O(4) 3.121(4) no . 3_557 O(11) O(7) 3.597(5) no . . O(11) O(8) 3.482(4) no . 3_557 O(11) C(5) 3.415(6) no . 1_556 O(11) C(11) 3.243(5) no . 1_556 O(11) C(19) 3.584(5) no . 1_655 O(11) C(20) 3.548(5) no . 1_655 O(11) C(21) 3.563(6) no . 1_655 O(12) O(3) 3.313(4) no . 3_557 O(12) O(4) 2.479(4) no . 3_557 O(12) O(7) 3.547(5) no . 3_557 O(12) O(8) 3.562(5) no . . O(12) C(17) 3.460(5) no . 3_656 O(12) C(18) 3.334(5) no . 3_656 O(12) C(21) 3.238(6) no . 1_655 O(12) C(22) 3.262(5) no . 3_557 O(13) S(4) 3.283(8) no . 3_656 O(13) O(15) 2.712(12) no . . O(13) O(15) 2.941(12) no . 3_756 O(13) O(18) 2.464(13) no . . O(13) O(18) 2.955(12) no . 3_756 O(13) C(6) 3.369(9) no . 1_655 O(13) C(29) 3.468(9) no . 3_656 O(15) S(4) 3.396(8) no . 3_656 O(15) S(12) 3.064(8) no . . O(15) O(13) 2.712(12) no . . O(15) O(13) 2.941(12) no . 3_756 O(15) C(6) 3.592(10) no . 3_656 O(15) C(18) 3.465(10) no . . O(16) S(8) 3.518(9) no . . O(16) C(12) 3.480(10) no . 3_656 O(16) C(21) 3.235(11) no . 1_655 O(16) C(24) 3.476(10) no . 1_655 O(16) C(25) 3.477(10) no . 1_655 O(17) S(8) 3.548(6) no . . O(17) S(8) 3.522(6) no . 3_656 O(17) C(20) 3.528(7) no . 3_556 O(17) C(21) 3.321(7) no . 3_556 O(18) S(4) 3.429(9) no . 3_656 O(18) S(12) 2.947(9) no . . O(18) O(13) 2.464(13) no . . O(18) O(13) 2.955(12) no . 3_756 O(18) C(18) 3.106(11) no . . O(19) S(8) 3.330(10) no . . O(19) S(8) 3.441(10) no . 3_656 O(19) C(12) 3.376(11) no . 3_656 O(19) C(21) 3.361(12) no . 1_655 C(1) C(10) 3.410(6) no . . C(1) C(13) 3.507(6) no . 1_455 C(2) S(6) 3.529(4) no . . C(2) O(2) 3.063(5) no . 1_655 C(2) C(14) 3.510(6) no . 1_455 C(3) S(5) 3.558(4) no . . C(3) O(1) 3.276(5) no . 4_654 C(3) O(2) 3.258(5) no . 4_654 C(3) O(9) 3.526(5) no . 4_554 C(3) C(15) 3.498(6) no . 1_455 C(4) C(13) 3.398(6) no . 1_455 C(4) C(16) 3.488(6) no . 1_455 C(5) O(7) 3.146(5) no . 1_554 C(5) O(8) 3.327(5) no . 3_556 C(5) O(11) 3.415(6) no . 1_554 C(5) C(17) 3.487(6) no . 1_455 C(6) S(12) 3.550(5) no . 1_455 C(6) O(8) 3.351(5) no . 3_556 C(6) O(13) 3.369(9) no . 1_455 C(6) O(15) 3.592(10) no . 3_656 C(6) C(18) 3.479(6) no . 1_455 C(7) C(16) 3.416(6) no . . C(8) S(10) 3.533(4) no . . C(8) O(6) 3.062(5) no . 1_655 C(9) S(9) 3.548(5) no . . C(9) O(1) 3.279(5) no . 4_654 C(9) O(5) 3.412(5) no . 4_654 C(9) O(6) 3.313(5) no . 4_654 C(10) C(1) 3.410(6) no . . C(11) S(3) 3.433(5) no . . C(11) O(1) 3.429(6) no . 1_654 C(11) O(3) 3.094(6) no . 1_654 C(11) O(11) 3.243(5) no . 1_554 C(12) O(16) 3.480(10) no . 3_656 C(12) O(19) 3.376(11) no . 3_656 C(13) C(1) 3.507(6) no . 1_655 C(13) C(4) 3.398(6) no . 1_655 C(14) S(2) 3.536(4) no . 1_655 C(14) O(10) 3.077(5) no . 1_655 C(14) C(2) 3.510(6) no . 1_655 C(15) S(1) 3.544(5) no . 1_655 C(15) O(5) 3.309(5) no . 4_654 C(15) O(9) 3.360(5) no . 4_654 C(15) O(10) 3.257(5) no . 4_654 C(15) C(3) 3.498(6) no . 1_655 C(16) C(4) 3.488(6) no . 1_655 C(16) C(7) 3.416(6) no . . C(17) O(3) 3.117(5) no . 1_654 C(17) O(7) 3.341(6) no . 1_654 C(17) O(12) 3.460(5) no . 3_656 C(17) C(5) 3.487(6) no . 1_655 C(18) S(8) 3.572(5) no . . C(18) O(12) 3.334(5) no . 3_656 C(18) O(15) 3.465(10) no . . C(18) O(18) 3.106(11) no . . C(18) C(6) 3.479(6) no . 1_655 C(19) O(6) 3.229(5) no . . C(19) O(9) 3.399(5) no . 1_455 C(19) O(11) 3.584(5) no . 1_455 C(19) C(27) 3.542(6) no . 1_455 C(20) O(6) 3.487(5) no . . C(20) O(11) 3.548(5) no . 1_455 C(20) O(17) 3.528(7) no . 3_556 C(20) C(29) 3.310(6) no . 1_455 C(20) C(30) 3.307(6) no . 1_455 C(21) O(11) 3.563(6) no . 1_455 C(21) O(12) 3.238(6) no . 1_455 C(21) O(16) 3.235(11) no . 1_455 C(21) O(17) 3.321(7) no . 3_556 C(21) O(19) 3.361(12) no . 1_455 C(21) C(24) 3.348(7) no . . C(21) C(30) 3.232(6) no . 1_455 C(22) O(4) 3.502(5) no . 3_457 C(22) O(12) 3.262(5) no . 3_557 C(22) C(23) 3.576(6) no . . C(22) C(24) 3.380(6) no . . C(22) C(25) 3.391(6) no . . C(23) O(1) 3.541(5) no . . C(23) O(3) 3.368(5) no . . C(23) O(10) 3.277(5) no . . C(23) C(22) 3.576(6) no . . C(24) O(10) 3.572(5) no . . C(24) O(16) 3.476(10) no . 1_455 C(24) C(21) 3.348(7) no . . C(24) C(22) 3.380(6) no . . C(25) O(4) 3.335(5) no . . C(25) O(16) 3.477(10) no . 1_455 C(25) C(22) 3.391(6) no . . C(25) C(28) 3.293(6) no . . C(25) C(29) 3.594(6) no . . C(26) O(4) 3.319(6) no . . C(26) O(8) 3.189(5) no . 3_557 C(26) C(28) 3.385(6) no . . C(26) C(29) 3.349(6) no . . C(26) C(30) 3.576(6) no . . C(27) O(2) 3.109(5) no . 1_655 C(27) O(5) 3.474(5) no . . C(27) O(7) 3.496(5) no . . C(27) C(19) 3.542(6) no . 1_655 C(28) O(2) 3.453(5) no . 1_655 C(28) C(25) 3.293(6) no . . C(28) C(26) 3.385(6) no . . C(29) O(8) 3.274(5) no . . C(29) O(13) 3.468(9) no . 3_656 C(29) C(20) 3.310(6) no . 1_655 C(29) C(25) 3.594(6) no . . C(29) C(26) 3.349(6) no . . C(30) O(4) 3.174(5) no . 3_557 C(30) O(8) 3.242(5) no . . C(30) C(20) 3.307(6) no . 1_655 C(30) C(21) 3.232(6) no . 1_655 C(30) C(26) 3.576(6) no . . C(31) S(8) 3.456(6) no . . S(1) H(1) 3.5246 no . . S(2) H(2) 3.5248 no . . S(3) H(4) 3.5166 no . . S(4) H(3) 3.5209 no . . S(5) H(5) 3.5367 no . . S(6) H(6) 3.5365 no . . S(7) H(8) 3.5339 no . . S(8) H(7) 3.5318 no . . S(9) H(9) 3.5268 no . . S(10) H(10) 3.5253 no . . S(11) H(12) 3.5137 no . . S(12) H(11) 3.5266 no . . O(1) H(13) 3.2319 no . . O(2) H(13) 2.4934 no . . O(2) H(21) 2.98(6) no . . O(3) H(14) 3.1916 no . . O(4) H(14) 2.4127 no . . O(4) H(21) 3.51(6) no . . O(5) H(15) 3.2403 no . . O(6) H(15) 2.4813 no . . O(6) H(20) 2.93(7) no . . O(7) H(16) 3.1922 no . . O(8) H(16) 2.4576 no . . O(8) H(20) 3.48(8) no . . O(9) H(17) 3.2310 no . . O(10) H(17) 2.4756 no . . O(10) H(19) 2.80(7) no . . O(11) H(18) 3.2058 no . . O(11) H(19) 1.66(7) no . . O(12) H(18) 2.4614 no . . O(12) H(19) 3.60(7) no . . C(1) H(1) 3.4690 no . . C(1) H(2) 3.4689 no . . C(4) H(3) 3.4673 no . . C(4) H(4) 3.4583 no . . C(7) H(5) 3.4867 no . . C(7) H(6) 3.4831 no . . C(10) H(7) 3.4941 no . . C(10) H(8) 3.4908 no . . C(13) H(9) 3.4602 no . . C(13) H(10) 3.4583 no . . C(16) H(11) 3.4790 no . . C(16) H(12) 3.4640 no . . C(19) H(14) 3.3642 no . . C(20) H(21) 2.39(6) no . . C(21) H(21) 2.54(6) no . . C(22) H(13) 3.3485 no . . C(23) H(16) 3.3900 no . . C(24) H(20) 2.33(7) no . . C(25) H(20) 2.50(7) no . . C(26) H(15) 3.3578 no . . C(27) H(18) 3.3866 no . . C(28) H(19) 2.28(7) no . . C(29) H(19) 2.55(7) no . . C(30) H(17) 3.3424 no . . C(30) H(19) 2.35(7) no . . H(1) H(2) 2.3411 no . . H(3) H(4) 2.3237 no . . H(5) H(6) 2.3172 no . . H(7) H(8) 2.3077 no . . H(9) H(10) 2.3302 no . . H(11) H(12) 2.3330 no . . H(13) H(14) 2.1293 no . . H(13) H(21) 3.3104 no . . H(14) H(21) 3.4849 no . . H(15) H(16) 2.1314 no . . H(15) H(20) 3.2589 no . . H(16) H(20) 3.4518 no . . H(17) H(18) 2.1367 no . . H(17) H(19) 3.1985 no . . H(18) H(19) 3.4961 no . . S(1) H(1) 3.1042 no . 4_554 S(1) H(9) 3.3659 no . 4_454 S(2) H(13) 3.2124 no . 1_655 S(2) H(17) 3.4054 no . . S(3) H(7) 3.5367 no . . S(3) H(9) 3.3616 no . 4_454 S(3) H(10) 3.1782 no . 4_454 S(3) H(19) 3.52(7) no . 1_554 S(4) H(17) 3.5611 no . . S(5) H(5) 2.9832 no . 4_554 S(6) H(15) 3.1184 no . 1_655 S(7) H(1) 3.3276 no . 4_554 S(7) H(2) 3.3316 no . 4_554 S(7) H(21) 3.29(7) no . 1_654 S(9) H(6) 3.5977 no . . S(9) H(9) 2.9873 no . 4_554 S(10) H(5) 3.5794 no . . S(10) H(17) 3.0376 no . 1_655 S(11) H(5) 3.4195 no . 4_554 S(11) H(6) 3.3766 no . 4_554 S(12) H(15) 3.5890 no . 1_655 O(1) H(2) 2.4260 no . 4_455 O(1) H(6) 2.8485 no . 4_455 O(1) H(7) 2.9394 no . 1_456 O(1) H(19) 3.43(7) no . 1_455 O(2) H(1) 2.5800 no . 1_455 O(2) H(2) 2.7766 no . 4_455 O(2) H(19) 3.39(7) no . 1_455 O(3) H(7) 2.7013 no . 1_456 O(3) H(11) 2.2492 no . 1_456 O(3) H(20) 2.98(7) no . . O(4) H(7) 3.3461 no . 3_556 O(4) H(8) 2.9797 no . 3_556 O(4) H(11) 3.5532 no . 1_456 O(4) H(16) 3.5501 no . . O(5) H(6) 2.5953 no . 4_455 O(5) H(10) 2.8997 no . 4_455 O(5) H(11) 3.0971 no . 1_456 O(5) H(21) 3.22(7) no . . O(6) H(5) 2.5498 no . 1_455 O(6) H(6) 2.9065 no . 4_455 O(6) H(21) 3.24(7) no . . O(7) H(3) 2.2867 no . 1_556 O(7) H(11) 2.7874 no . 1_456 O(7) H(19) 3.17(7) no . . O(8) H(3) 3.5515 no . 1_556 O(8) H(3) 2.7239 no . 3_556 O(8) H(4) 2.7695 no . 3_556 O(8) H(18) 3.4571 no . . O(9) H(2) 2.9853 no . 4_555 O(9) H(3) 3.2009 no . 1_556 O(9) H(7) 3.5765 no . 1_556 O(9) H(10) 2.5242 no . 4_455 O(9) H(20) 3.40(7) no . . O(10) H(9) 2.6417 no . 1_455 O(10) H(10) 2.8722 no . 4_455 O(10) H(20) 3.53(8) no . . O(11) H(3) 2.8779 no . 1_556 O(11) H(7) 2.3548 no . 1_556 O(11) H(21) 3.59(7) no . 1_655 O(12) H(11) 2.9390 no . 3_656 O(12) H(12) 2.6610 no . 3_656 O(12) H(14) 3.1075 no . 1_655 O(13) H(4) 2.7134 no . 1_655 O(13) H(4) 3.3949 no . 3_656 O(13) H(12) 3.4451 no . . O(13) H(16) 3.4015 no . 3_656 O(13) H(17) 3.2788 no . 3_656 O(13) H(18) 2.6444 no . 3_656 O(15) H(4) 3.2120 no . 3_656 O(15) H(12) 3.0915 no . . O(15) H(15) 3.3547 no . 1_655 O(15) H(16) 2.8326 no . 1_655 O(16) H(8) 2.7623 no . 3_656 O(16) H(13) 3.4083 no . 1_655 O(16) H(14) 2.5557 no . 1_655 O(16) H(15) 2.9060 no . 1_655 O(16) H(16) 2.9036 no . 1_655 O(17) H(8) 3.3406 no . . O(17) H(12) 3.0133 no . . O(17) H(13) 2.9331 no . 3_556 O(17) H(14) 2.5122 no . 3_556 O(17) H(18) 3.3642 no . 3_656 O(18) H(4) 3.5162 no . 3_656 O(18) H(12) 2.6425 no . . O(18) H(16) 3.3379 no . 1_655 O(18) H(18) 3.1778 no . 3_656 O(19) H(8) 2.7790 no . 3_656 O(19) H(13) 3.3637 no . 1_655 O(19) H(14) 2.5839 no . 1_655 O(19) H(15) 3.4780 no . 1_655 O(19) H(16) 3.5324 no . 1_655 C(2) H(9) 3.4380 no . 1_455 C(3) H(10) 3.4085 no . 1_455 C(5) H(7) 3.5586 no . . C(5) H(19) 3.43(7) no . 1_554 C(6) H(8) 3.4150 no . . C(6) H(16) 3.3200 no . 3_556 C(8) H(1) 3.4643 no . . C(9) H(2) 3.5099 no . . C(11) H(21) 3.15(7) no . 1_654 C(14) H(5) 3.5913 no . . C(15) H(6) 3.5525 no . . C(17) H(3) 3.4423 no . 1_655 C(17) H(20) 3.27(7) no . 1_654 C(18) H(4) 3.4326 no . 1_655 C(18) H(18) 3.5824 no . 3_656 C(19) H(2) 2.9564 no . 4_455 C(19) H(19) 3.27(7) no . 1_455 C(20) H(15) 3.5538 no . . C(21) H(15) 3.3990 no . . C(22) H(7) 3.3556 no . 1_456 C(22) H(11) 3.2121 no . 1_456 C(22) H(20) 3.43(7) no . . C(23) H(6) 3.1049 no . 4_455 C(23) H(21) 3.15(7) no . . C(24) H(17) 3.4862 no . . C(25) H(4) 3.3207 no . 3_556 C(25) H(17) 3.3259 no . . C(26) H(3) 3.2285 no . 1_556 C(26) H(4) 3.5224 no . 3_556 C(26) H(19) 3.55(7) no . . C(27) H(10) 3.0580 no . 4_455 C(27) H(20) 3.37(7) no . . C(28) H(13) 3.4158 no . 1_655 C(28) H(16) 3.5319 no . . C(29) H(12) 3.4779 no . 3_656 C(29) H(13) 3.2007 no . 1_655 C(30) H(7) 3.4334 no . 1_556 C(30) H(12) 3.5211 no . 3_656 C(30) H(13) 3.5801 no . 1_655 C(30) H(14) 3.3729 no . 1_655 C(31) H(8) 3.4057 no . 3_656 C(31) H(12) 3.1742 no . . C(31) H(16) 3.5725 no . 1_655 H(1) S(1) 3.1042 no . 4_555 H(1) S(7) 3.3276 no . 4_555 H(1) O(2) 2.5800 no . 1_655 H(1) C(8) 3.4643 no . . H(1) H(9) 3.5192 no . 1_455 H(2) S(7) 3.3316 no . 4_555 H(2) O(1) 2.4260 no . 4_654 H(2) O(2) 2.7766 no . 4_654 H(2) O(9) 2.9853 no . 4_554 H(2) C(9) 3.5099 no . . H(2) C(19) 2.9564 no . 4_654 H(2) H(10) 3.4834 no . 1_455 H(2) H(19) 3.3603 no . 4_554 H(2) H(21) 3.2909 no . 4_654 H(3) O(7) 2.2867 no . 1_554 H(3) O(8) 3.5515 no . 1_554 H(3) O(8) 2.7239 no . 3_556 H(3) O(9) 3.2009 no . 1_554 H(3) O(11) 2.8779 no . 1_554 H(3) C(17) 3.4423 no . 1_455 H(3) C(26) 3.2285 no . 1_554 H(3) H(11) 3.5053 no . 1_455 H(3) H(19) 2.9048 no . 1_554 H(3) H(20) 3.2779 no . 1_554 H(4) O(8) 2.7695 no . 3_556 H(4) O(13) 2.7134 no . 1_455 H(4) O(13) 3.3949 no . 3_656 H(4) O(15) 3.2120 no . 3_656 H(4) O(18) 3.5162 no . 3_656 H(4) C(18) 3.4326 no . 1_455 H(4) C(25) 3.3207 no . 3_556 H(4) C(26) 3.5224 no . 3_556 H(4) H(12) 3.4687 no . 1_455 H(4) H(16) 2.5514 no . 3_556 H(4) H(18) 3.3633 no . 3_556 H(5) S(5) 2.9832 no . 4_555 H(5) S(10) 3.5794 no . . H(5) S(11) 3.4195 no . 4_555 H(5) O(6) 2.5498 no . 1_655 H(5) C(14) 3.5913 no . . H(6) S(9) 3.5977 no . . H(6) S(11) 3.3766 no . 4_555 H(6) O(1) 2.8485 no . 4_654 H(6) O(5) 2.5953 no . 4_654 H(6) O(6) 2.9065 no . 4_654 H(6) C(15) 3.5525 no . . H(6) C(23) 3.1049 no . 4_654 H(6) H(20) 3.3934 no . 4_654 H(6) H(21) 2.9457 no . 4_654 H(7) S(3) 3.5367 no . . H(7) O(1) 2.9394 no . 1_654 H(7) O(3) 2.7013 no . 1_654 H(7) O(4) 3.3461 no . 3_556 H(7) O(9) 3.5765 no . 1_554 H(7) O(11) 2.3548 no . 1_554 H(7) C(5) 3.5586 no . . H(7) C(22) 3.3556 no . 1_654 H(7) C(30) 3.4334 no . 1_554 H(7) H(19) 3.0751 no . 1_554 H(7) H(21) 2.6731 no . 1_654 H(8) O(4) 2.9797 no . 3_556 H(8) O(16) 2.7623 no . 3_656 H(8) O(17) 3.3406 no . . H(8) O(19) 2.7790 no . 3_656 H(8) C(6) 3.4150 no . . H(8) C(31) 3.4057 no . 3_656 H(8) H(14) 2.8502 no . 3_556 H(8) H(16) 3.5769 no . 3_556 H(9) S(1) 3.3659 no . 4_655 H(9) S(3) 3.3616 no . 4_655 H(9) S(9) 2.9873 no . 4_555 H(9) O(10) 2.6417 no . 1_655 H(9) C(2) 3.4380 no . 1_655 H(9) H(1) 3.5192 no . 1_655 H(10) S(3) 3.1782 no . 4_655 H(10) O(5) 2.8997 no . 4_654 H(10) O(9) 2.5242 no . 4_654 H(10) O(10) 2.8722 no . 4_654 H(10) C(3) 3.4085 no . 1_655 H(10) C(27) 3.0580 no . 4_654 H(10) H(2) 3.4834 no . 1_655 H(10) H(19) 3.2377 no . 4_654 H(10) H(20) 3.2649 no . 4_654 H(11) O(3) 2.2492 no . 1_654 H(11) O(4) 3.5532 no . 1_654 H(11) O(5) 3.0971 no . 1_654 H(11) O(7) 2.7874 no . 1_654 H(11) O(12) 2.9390 no . 3_656 H(11) C(22) 3.2121 no . 1_654 H(11) H(3) 3.5053 no . 1_655 H(11) H(20) 2.6632 no . 1_654 H(11) H(21) 3.2335 no . 1_654 H(12) O(12) 2.6610 no . 3_656 H(12) O(13) 3.4451 no . . H(12) O(15) 3.0915 no . . H(12) O(17) 3.0133 no . . H(12) O(18) 2.6425 no . . H(12) C(29) 3.4779 no . 3_656 H(12) C(30) 3.5211 no . 3_656 H(12) C(31) 3.1742 no . . H(12) H(4) 3.4687 no . 1_655 H(12) H(18) 2.7698 no . 3_656 H(13) S(2) 3.2124 no . 1_455 H(13) O(16) 3.4083 no . 1_455 H(13) O(17) 2.9331 no . 3_556 H(13) O(19) 3.3637 no . 1_455 H(13) C(28) 3.4158 no . 1_455 H(13) C(29) 3.2007 no . 1_455 H(13) C(30) 3.5801 no . 1_455 H(13) H(18) 3.3434 no . 1_455 H(14) O(12) 3.1075 no . 1_455 H(14) O(16) 2.5557 no . 1_455 H(14) O(17) 2.5122 no . 3_556 H(14) O(19) 2.5839 no . 1_455 H(14) C(30) 3.3729 no . 1_455 H(14) H(8) 2.8502 no . 3_556 H(14) H(15) 3.5198 no . . H(15) S(6) 3.1184 no . 1_455 H(15) S(12) 3.5890 no . 1_455 H(15) O(15) 3.3547 no . 1_455 H(15) O(16) 2.9060 no . 1_455 H(15) O(19) 3.4780 no . 1_455 H(15) C(20) 3.5538 no . . H(15) C(21) 3.3990 no . . H(15) H(14) 3.5198 no . . H(16) O(4) 3.5501 no . . H(16) O(13) 3.4015 no . 3_656 H(16) O(15) 2.8326 no . 1_455 H(16) O(16) 2.9036 no . 1_455 H(16) O(18) 3.3379 no . 1_455 H(16) O(19) 3.5324 no . 1_455 H(16) C(6) 3.3200 no . 3_556 H(16) C(28) 3.5319 no . . H(16) C(31) 3.5725 no . 1_455 H(16) H(4) 2.5514 no . 3_556 H(16) H(8) 3.5769 no . 3_556 H(16) H(17) 3.4083 no . . H(16) H(18) 3.5722 no . . H(17) S(2) 3.4054 no . . H(17) S(4) 3.5611 no . . H(17) S(10) 3.0376 no . 1_455 H(17) O(13) 3.2788 no . 3_656 H(17) C(24) 3.4862 no . . H(17) C(25) 3.3259 no . . H(17) H(16) 3.4083 no . . H(18) O(8) 3.4571 no . . H(18) O(13) 2.6444 no . 3_656 H(18) O(17) 3.3642 no . 3_656 H(18) O(18) 3.1778 no . 3_656 H(18) C(18) 3.5824 no . 3_656 H(18) H(4) 3.3633 no . 3_556 H(18) H(12) 2.7698 no . 3_656 H(18) H(13) 3.3434 no . 1_655 H(18) H(16) 3.5722 no . . H(19) S(3) 3.52(7) no . 1_556 H(19) O(1) 3.43(7) no . 1_655 H(19) O(2) 3.39(7) no . 1_655 H(19) O(7) 3.17(7) no . . H(19) C(5) 3.43(7) no . 1_556 H(19) C(19) 3.27(7) no . 1_655 H(19) C(26) 3.55(7) no . . H(19) H(2) 3.3603 no . 4_555 H(19) H(3) 2.9048 no . 1_556 H(19) H(7) 3.0751 no . 1_556 H(19) H(10) 3.2377 no . 4_455 H(20) O(3) 2.98(7) no . . H(20) O(9) 3.40(7) no . . H(20) O(10) 3.53(8) no . . H(20) C(17) 3.27(7) no . 1_456 H(20) C(22) 3.43(7) no . . H(20) C(27) 3.37(7) no . . H(20) H(3) 3.2779 no . 1_556 H(20) H(6) 3.3934 no . 4_455 H(20) H(10) 3.2649 no . 4_455 H(20) H(11) 2.6632 no . 1_456 H(20) H(21) 3.46(10) no . . H(21) S(7) 3.29(7) no . 1_456 H(21) O(5) 3.22(7) no . . H(21) O(6) 3.24(7) no . . H(21) O(11) 3.59(7) no . 1_455 H(21) C(11) 3.15(7) no . 1_456 H(21) C(23) 3.15(7) no . . H(21) H(2) 3.2909 no . 4_455 H(21) H(6) 2.9457 no . 4_455 H(21) H(7) 2.6731 no . 1_456 H(21) H(11) 3.2335 no . 1_456 H(21) H(20) 3.46(10) no . . #============================================================================== loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_angle_DHA _geom_hbond_publ_flag O(9) H(19) O(11) . . . 2.457(4) 0.806 1.66(7) 172(7) no #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment '- crystal 3.cif' #============================================================================== data_jayanty _database_code_depnum_ccdc_archive 'CCDC 871571' #TrackingRef '- crystal 3.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C60 H41 O12 S32' _chemical_formula_moiety 'C60 H41 O12 S32' _chemical_formula_weight 1979.90 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/a 1' _symmetry_space_group_name_Hall '-P 2yab' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,+Z #------------------------------------------------------------------------------ _cell_length_a 12.084(3) _cell_length_b 20.891(4) _cell_length_c 15.674(4) _cell_angle_alpha 90.0000 _cell_angle_beta 103.294(10) _cell_angle_gamma 90.0000 _cell_volume 3850.8(15) _cell_formula_units_Z 2 _cell_measurement_reflns_used 53524 _cell_measurement_theta_min 3.00 _cell_measurement_theta_max 27.50 _cell_measurement_temperature 100 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.707 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2018.00 _exptl_absorpt_coefficient_mu 0.941 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.602 _exptl_absorpt_correction_T_max 0.828 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 100 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 60348 _diffrn_reflns_av_R_equivalents 0.0255 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. 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 8813 _reflns_number_gt 7597 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0319 _refine_ls_wR_factor_ref 0.0815 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment mixed _refine_ls_number_reflns 8813 _refine_ls_number_parameters 491 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0432P)^2^+2.5994P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 1.290 _refine_diff_density_min -0.640 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; S S 0.1246 0.1234 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S(1) S -0.00610(4) 0.60425(2) -0.01275(3) 0.03020(11) Uani 1.0 4 d . . . S(2) S 0.12574(4) 0.50570(3) -0.07856(3) 0.03193(12) Uani 1.0 4 d . . . S(3) S 0.15476(4) 0.59900(2) 0.21070(3) 0.02119(10) Uani 1.0 4 d . . . S(4) S 0.32076(4) 0.54422(2) 0.12045(3) 0.02245(10) Uani 1.0 4 d . . . S(5) S 0.26312(4) 0.40258(2) 0.18085(3) 0.02407(10) Uani 1.0 4 d . . . S(6) S 0.09884(4) 0.45747(2) 0.27206(3) 0.02072(9) Uani 1.0 4 d . . . S(7) S 0.40292(4) 0.61407(2) 0.37923(3) 0.02573(11) Uani 1.0 4 d . . . S(8) S 0.53837(4) 0.51969(2) 0.30970(3) 0.02500(10) Uani 1.0 4 d . . . S(9) S 0.42619(4) 0.40645(2) 0.40205(3) 0.02016(9) Uani 1.0 4 d . . . S(10) S 0.28996(4) 0.50126(2) 0.47103(3) 0.02334(10) Uani 1.0 4 d . . . S(11) S 0.10973(4) 0.26683(2) 0.54328(4) 0.03361(13) Uani 1.0 4 d . . . S(12) S 0.29875(4) 0.18970(2) 0.50695(4) 0.02869(11) Uani 1.0 4 d . . . S(13) S -0.03513(4) 0.24529(3) 0.34536(4) 0.03877(14) Uani 1.0 4 d . . . S(14) S 0.15673(5) 0.17368(3) 0.30233(4) 0.03797(13) Uani 1.0 4 d . . . S(15) S -0.11384(5) 0.44455(2) 0.39663(4) 0.03391(13) Uani 1.0 4 d . . . S(16) S -0.02064(5) 0.57559(2) 0.39921(4) 0.02937(11) Uani 1.0 4 d . . . O(1) O 0.22473(16) 0.23597(12) 0.10159(11) 0.0610(6) Uani 1.0 4 d . . . O(2) O 0.05996(14) 0.23717(9) 0.00340(10) 0.0458(5) Uani 1.0 4 d . . . O(3) O -0.00413(13) 0.26242(8) -0.15052(10) 0.0369(4) Uani 1.0 4 d . . . O(4) O 0.06872(15) 0.30454(8) -0.25472(10) 0.0394(4) Uani 1.0 4 d . . . O(5) O 0.5927(4) 0.4655(3) 0.0931(3) 0.0674(16) Uani 0.5000 4 d . . . O(6) O 0.6670(2) 0.5429(3) 0.14500(15) 0.1371(17) Uani 1.0 4 d . . . O(7) O 0.5412(15) 0.5696(7) 0.0283(14) 0.065(5) Uani 0.5000 4 d . . . C(1) C 0.02510(15) 0.52321(10) -0.01950(12) 0.0245(4) Uani 1.0 4 d . . . C(2) C 0.0910(2) 0.62978(12) -0.07064(15) 0.0401(6) Uani 1.0 4 d . . . C(3) C 0.1511(2) 0.58478(13) -0.10064(14) 0.0411(6) Uani 1.0 4 d . . . C(4) C 0.22113(14) 0.53097(8) 0.18303(11) 0.0174(4) Uani 1.0 4 d . . . C(5) C 0.22872(16) 0.65153(9) 0.15884(13) 0.0269(4) Uani 1.0 4 d . . . C(6) C 0.30441(16) 0.62670(10) 0.11809(13) 0.0276(4) Uani 1.0 4 d . . . C(7) C 0.19773(14) 0.47089(8) 0.20883(11) 0.0172(4) Uani 1.0 4 d . . . C(8) C 0.18797(17) 0.34990(9) 0.23203(13) 0.0283(5) Uani 1.0 4 d . . . C(9) C 0.11432(17) 0.37497(9) 0.27372(14) 0.0285(5) Uani 1.0 4 d . . . C(10) C 0.43880(15) 0.53426(8) 0.37109(12) 0.0204(4) Uani 1.0 4 d . . . C(11) C 0.49330(18) 0.64239(10) 0.31694(14) 0.0321(5) Uani 1.0 4 d . . . C(12) C 0.55582(18) 0.59960(10) 0.28564(14) 0.0317(5) Uani 1.0 4 d . . . C(13) C 0.39129(15) 0.48640(8) 0.41108(11) 0.0194(4) Uani 1.0 4 d . . . C(14) C 0.33325(17) 0.37844(9) 0.46289(12) 0.0258(4) Uani 1.0 4 d . . . C(15) C 0.27179(17) 0.42147(10) 0.49469(12) 0.0272(4) Uani 1.0 4 d . . . C(16) C 0.16303(16) 0.22289(8) 0.46551(14) 0.0261(4) Uani 1.0 4 d . . . C(17) C 0.23284(19) 0.25905(10) 0.62662(16) 0.0342(5) Uani 1.0 4 d . . . C(18) C 0.31776(18) 0.22429(9) 0.61027(15) 0.0309(5) Uani 1.0 4 d . . . C(19) C 0.10465(17) 0.21512(9) 0.38269(15) 0.0293(5) Uani 1.0 4 d . . . C(20) C -0.0435(3) 0.22629(13) 0.23578(18) 0.0495(7) Uani 1.0 4 d . . . C(21) C 0.0419(3) 0.19445(13) 0.21639(17) 0.0491(7) Uani 1.0 4 d . . . C(22) C -0.02725(17) 0.50412(9) 0.45777(14) 0.0277(4) Uani 1.0 4 d . . . C(23) C -0.12846(19) 0.55344(11) 0.31015(15) 0.0339(5) Uani 1.0 4 d . . . C(24) C -0.1710(2) 0.49499(11) 0.30909(15) 0.0353(5) Uani 1.0 4 d . . . C(25) C 0.1660(2) 0.25303(13) 0.02981(14) 0.0434(7) Uani 1.0 4 d . . . C(26) C 0.2200(2) 0.29329(13) -0.02777(15) 0.0439(6) Uani 1.0 4 d . . . C(27) C 0.1831(2) 0.30956(11) -0.11233(15) 0.0385(5) Uani 1.0 4 d . . . C(28) C 0.07590(18) 0.29147(10) -0.17738(14) 0.0323(5) Uani 1.0 4 d . . . C(29) C 0.5956(3) 0.52517(19) 0.08419(18) 0.0522(8) Uani 1.0 4 d . . . C(30) C 0.532(2) 0.5662(7) 0.015(2) 0.047(4) Uani 0.5000 4 d . . . C(31) C 0.4529(5) 0.5433(3) -0.0530(4) 0.0331(11) Uani 0.5000 4 d . . . H(1) H 0.1014 0.6740 -0.0808 0.0481 Uiso 1.0 4 calc R . . H(2) H 0.2059 0.5959 -0.1330 0.0493 Uiso 1.0 4 calc R . . H(3) H 0.2159 0.6964 0.1594 0.0323 Uiso 1.0 4 calc R . . H(4) H 0.3477 0.6533 0.0889 0.0331 Uiso 1.0 4 calc R . . H(5) H 0.0715 0.3486 0.3035 0.0342 Uiso 1.0 4 calc R . . H(6) H 0.1991 0.3050 0.2303 0.0340 Uiso 1.0 4 calc R . . H(7) H 0.4983 0.6868 0.3054 0.0385 Uiso 1.0 4 calc R . . H(8) H 0.6077 0.6123 0.2516 0.0381 Uiso 1.0 4 calc R . . H(9) H 0.2201 0.4089 0.5290 0.0326 Uiso 1.0 4 calc R . . H(10) H 0.3263 0.3340 0.4732 0.0310 Uiso 1.0 4 calc R . . H(11) H 0.2389 0.2790 0.6819 0.0411 Uiso 1.0 4 calc R . . H(12) H 0.3864 0.2185 0.6535 0.0370 Uiso 1.0 4 calc R . . H(13) H 0.0411 0.1831 0.1576 0.0589 Uiso 1.0 4 calc R . . H(14) H -0.1076 0.2385 0.1913 0.0594 Uiso 1.0 4 calc R . . H(15) H -0.2306 0.4810 0.2621 0.0423 Uiso 1.0 4 calc R . . H(16) H -0.1561 0.5825 0.2635 0.0406 Uiso 1.0 4 calc R . . H(17) H 0.2923 0.3102 -0.0001 0.0527 Uiso 1.0 4 calc R . . H(18) H 0.2328 0.3368 -0.1346 0.0462 Uiso 1.0 4 calc R . . H(19) H 0.013(3) 0.2491(18) -0.083(3) 0.089(12) Uiso 1.0 4 d . . . 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) 0.0291(3) 0.0308(3) 0.0259(3) 0.00499(19) -0.00360(19) -0.00718(19) S(2) 0.0228(3) 0.0487(3) 0.0242(3) 0.0043(2) 0.00522(19) -0.0083(2) S(3) 0.0190(2) 0.0176(2) 0.0256(3) 0.00203(15) 0.00221(17) -0.00300(16) S(4) 0.0181(2) 0.0310(3) 0.0184(2) 0.00092(17) 0.00440(16) 0.00167(17) S(5) 0.0290(3) 0.0206(2) 0.0213(3) 0.00711(17) 0.00299(18) -0.00431(16) S(6) 0.0186(2) 0.0223(2) 0.0217(3) -0.00238(16) 0.00553(16) -0.00164(16) S(7) 0.0239(3) 0.0186(2) 0.0306(3) 0.00321(17) -0.00246(18) -0.00539(17) S(8) 0.0193(2) 0.0290(3) 0.0259(3) 0.00020(17) 0.00338(17) -0.00402(18) S(9) 0.0228(3) 0.0182(2) 0.0186(2) 0.00508(16) 0.00299(16) -0.00360(15) S(10) 0.0192(2) 0.0290(3) 0.0212(3) 0.00762(17) 0.00324(17) -0.00590(17) S(11) 0.0269(3) 0.0195(3) 0.0587(4) 0.00166(18) 0.0189(3) -0.0040(3) S(12) 0.0226(3) 0.0237(3) 0.0413(3) 0.00401(17) 0.0103(2) -0.00188(19) S(13) 0.0239(3) 0.0292(3) 0.0611(4) -0.0035(2) 0.0053(3) 0.0201(3) S(14) 0.0369(3) 0.0394(3) 0.0391(3) -0.0069(3) 0.0117(3) 0.0010(3) S(15) 0.0395(3) 0.0254(3) 0.0439(3) -0.0087(2) 0.0242(3) -0.0063(2) S(16) 0.0365(3) 0.0189(3) 0.0389(3) 0.00089(19) 0.0213(3) -0.00021(19) O(1) 0.0421(10) 0.1164(18) 0.0206(9) 0.0322(11) -0.0011(7) -0.0095(10) O(2) 0.0376(9) 0.0724(13) 0.0255(8) 0.0130(9) 0.0029(7) -0.0066(8) O(3) 0.0346(9) 0.0462(9) 0.0256(8) 0.0117(7) -0.0022(7) -0.0058(7) O(4) 0.0498(10) 0.0382(9) 0.0264(8) 0.0118(7) 0.0008(7) -0.0024(7) O(5) 0.040(3) 0.125(5) 0.040(3) 0.040(3) 0.015(2) 0.038(3) O(6) 0.0389(13) 0.336(6) 0.0393(13) -0.020(2) 0.0139(11) -0.044(3) O(7) 0.057(7) 0.072(7) 0.080(7) 0.005(5) 0.045(6) 0.002(5) C(1) 0.0185(9) 0.0347(11) 0.0181(9) 0.0067(8) -0.0004(7) -0.0092(8) C(2) 0.0404(13) 0.0450(13) 0.0276(11) -0.0086(10) -0.0072(10) 0.0042(10) C(3) 0.0314(12) 0.0661(17) 0.0227(11) -0.0085(11) 0.0002(9) 0.0011(10) C(4) 0.0151(8) 0.0194(9) 0.0168(8) 0.0023(6) 0.0016(7) -0.0018(6) C(5) 0.0257(10) 0.0195(9) 0.0305(11) -0.0036(7) -0.0038(8) 0.0063(8) C(6) 0.0240(10) 0.0292(10) 0.0264(10) -0.0045(8) -0.0006(8) 0.0095(8) C(7) 0.0160(8) 0.0186(8) 0.0160(8) 0.0016(6) 0.0014(6) -0.0035(6) C(8) 0.0305(11) 0.0168(9) 0.0314(11) -0.0019(8) -0.0058(8) -0.0015(8) C(9) 0.0274(10) 0.0216(9) 0.0329(11) -0.0069(8) -0.0004(8) 0.0032(8) C(10) 0.0168(8) 0.0196(9) 0.0214(9) 0.0037(7) -0.0023(7) -0.0055(7) C(11) 0.0305(11) 0.0265(10) 0.0322(11) -0.0066(8) -0.0073(9) 0.0014(8) C(12) 0.0261(10) 0.0354(11) 0.0302(11) -0.0091(9) -0.0006(8) 0.0017(9) C(13) 0.0159(8) 0.0210(9) 0.0189(9) 0.0059(7) -0.0007(7) -0.0069(7) C(14) 0.0309(10) 0.0261(10) 0.0197(9) 0.0028(8) 0.0043(8) 0.0036(7) C(15) 0.0281(10) 0.0341(11) 0.0195(9) 0.0038(8) 0.0057(8) 0.0030(8) C(16) 0.0223(9) 0.0149(9) 0.0440(12) 0.0008(7) 0.0137(9) 0.0036(8) C(17) 0.0370(12) 0.0239(10) 0.0452(13) -0.0101(9) 0.0165(10) -0.0083(9) C(18) 0.0296(11) 0.0238(10) 0.0396(12) -0.0065(8) 0.0089(9) -0.0030(9) C(19) 0.0241(10) 0.0207(9) 0.0442(13) -0.0034(7) 0.0100(9) 0.0078(8) C(20) 0.0337(13) 0.0529(15) 0.0549(16) -0.0222(12) -0.0042(11) 0.0220(13) C(21) 0.0437(15) 0.0602(17) 0.0396(14) -0.0287(13) 0.0015(11) 0.0084(12) C(22) 0.0321(11) 0.0186(9) 0.0398(11) -0.0010(8) 0.0232(9) -0.0022(8) C(23) 0.0388(12) 0.0384(12) 0.0313(11) 0.0059(9) 0.0222(10) 0.0005(9) C(24) 0.0345(12) 0.0425(13) 0.0355(12) -0.0038(9) 0.0216(10) -0.0073(10) C(25) 0.0366(13) 0.0689(17) 0.0214(11) 0.0237(12) -0.0002(9) -0.0176(11) C(26) 0.0340(12) 0.0627(16) 0.0311(12) 0.0136(11) -0.0007(10) -0.0213(11) C(27) 0.0360(12) 0.0423(13) 0.0350(12) 0.0078(10) 0.0034(10) -0.0135(10) C(28) 0.0329(11) 0.0303(11) 0.0305(11) 0.0140(9) 0.0010(9) -0.0077(9) C(29) 0.0298(13) 0.098(3) 0.0344(14) 0.0028(15) 0.0198(11) -0.0077(16) C(30) 0.041(6) 0.024(5) 0.080(9) 0.006(4) 0.023(5) 0.000(4) C(31) 0.023(3) 0.046(3) 0.029(3) 0.009(2) 0.0042(19) 0.018(3) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SIR2002 (Burla, et al., 2003)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 S(1) C(1) 1.743(3) yes . . S(1) C(2) 1.725(3) yes . . S(2) C(1) 1.728(3) yes . . S(2) C(3) 1.730(3) yes . . S(3) C(4) 1.7353(19) yes . . S(3) C(5) 1.731(3) yes . . S(4) C(4) 1.741(2) yes . . S(4) C(6) 1.734(3) yes . . S(5) C(7) 1.7357(19) yes . . S(5) C(8) 1.736(3) yes . . S(6) C(7) 1.742(2) yes . . S(6) C(9) 1.733(2) yes . . S(7) C(10) 1.7348(18) yes . . S(7) C(11) 1.728(3) yes . . S(8) C(10) 1.732(3) yes . . S(8) C(12) 1.735(3) yes . . S(9) C(13) 1.7364(18) yes . . S(9) C(14) 1.734(3) yes . . S(10) C(13) 1.734(2) yes . . S(10) C(15) 1.733(3) yes . . S(11) C(16) 1.762(3) yes . . S(11) C(17) 1.747(3) yes . . S(12) C(16) 1.7614(19) yes . . S(12) C(18) 1.740(3) yes . . S(13) C(19) 1.771(2) yes . . S(13) C(20) 1.743(3) yes . . S(14) C(19) 1.760(3) yes . . S(14) C(21) 1.751(3) yes . . S(15) C(22) 1.761(2) yes . . S(15) C(24) 1.742(3) yes . . S(16) C(22) 1.764(2) yes . . S(16) C(23) 1.739(3) yes . . O(1) C(25) 1.237(3) yes . . O(2) C(25) 1.295(3) yes . . O(3) C(28) 1.292(3) yes . . O(4) C(28) 1.226(3) yes . . O(5) O(6) 1.937(8) yes . . O(5) C(29) 1.256(8) yes . . O(5) C(31) 0.757(7) yes . 3_665 O(6) C(29) 1.188(4) yes . . O(7) C(29) 1.341(17) yes . . O(7) C(31) 1.562(18) yes . . C(1) C(1) 1.361(3) yes . 3_565 C(2) C(3) 1.338(4) yes . . C(4) C(7) 1.368(3) yes . . C(5) C(6) 1.335(3) yes . . C(8) C(9) 1.327(4) yes . . C(10) C(13) 1.374(3) yes . . C(11) C(12) 1.335(4) yes . . C(14) C(15) 1.334(3) yes . . C(16) C(19) 1.337(3) yes . . C(17) C(18) 1.329(4) yes . . C(20) C(21) 1.321(4) yes . . C(22) C(22) 1.347(3) yes . 3_566 C(23) C(24) 1.323(4) yes . . C(25) C(26) 1.489(4) yes . . C(26) C(27) 1.341(4) yes . . C(27) C(28) 1.501(3) yes . . C(29) C(30) 1.45(3) yes . . C(29) C(31) 1.580(7) yes . 3_665 C(30) C(31) 1.35(3) yes . . O(2) H(19) 1.36(4) no . . O(3) H(19) 1.07(4) no . . C(2) H(1) 0.950 no . . C(3) H(2) 0.950 no . . C(5) H(3) 0.950 no . . C(6) H(4) 0.950 no . . C(8) H(6) 0.950 no . . C(9) H(5) 0.950 no . . C(11) H(7) 0.950 no . . C(12) H(8) 0.950 no . . C(14) H(10) 0.950 no . . C(15) H(9) 0.950 no . . C(17) H(11) 0.950 no . . C(18) H(12) 0.950 no . . C(20) H(14) 0.950 no . . C(21) H(13) 0.950 no . . C(23) H(16) 0.950 no . . C(24) H(15) 0.950 no . . C(26) H(17) 0.950 no . . C(27) H(18) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C(1) S(1) C(2) 94.91(11) yes . . . C(1) S(2) C(3) 94.82(12) yes . . . C(4) S(3) C(5) 94.80(10) yes . . . C(4) S(4) C(6) 94.58(10) yes . . . C(7) S(5) C(8) 95.02(10) yes . . . C(7) S(6) C(9) 94.75(10) yes . . . C(10) S(7) C(11) 94.96(10) yes . . . C(10) S(8) C(12) 94.95(10) yes . . . C(13) S(9) C(14) 94.57(10) yes . . . C(13) S(10) C(15) 94.81(10) yes . . . C(16) S(11) C(17) 94.87(11) yes . . . C(16) S(12) C(18) 95.29(10) yes . . . C(19) S(13) C(20) 94.55(12) yes . . . C(19) S(14) C(21) 94.49(12) yes . . . C(22) S(15) C(24) 94.55(10) yes . . . C(22) S(16) C(23) 94.43(11) yes . . . O(6) O(5) C(29) 36.4(2) yes . . . O(6) O(5) C(31) 136.9(8) yes . . 3_665 C(29) O(5) C(31) 100.5(7) yes . . 3_665 O(5) O(6) C(29) 38.9(3) yes . . . C(29) O(7) C(31) 115.4(10) yes . . . S(1) C(1) S(2) 115.26(12) yes . . . S(1) C(1) C(1) 122.67(17) yes . . 3_565 S(2) C(1) C(1) 122.06(17) yes . . 3_565 S(1) C(2) C(3) 117.2(2) yes . . . S(2) C(3) C(2) 117.7(2) yes . . . S(3) C(4) S(4) 115.46(10) yes . . . S(3) C(4) C(7) 122.60(15) yes . . . S(4) C(4) C(7) 121.95(14) yes . . . S(3) C(5) C(6) 117.56(16) yes . . . S(4) C(6) C(5) 117.59(17) yes . . . S(5) C(7) S(6) 115.04(10) yes . . . S(5) C(7) C(4) 122.86(15) yes . . . S(6) C(7) C(4) 122.10(14) yes . . . S(5) C(8) C(9) 117.30(15) yes . . . S(6) C(9) C(8) 117.86(17) yes . . . S(7) C(10) S(8) 115.29(11) yes . . . S(7) C(10) C(13) 121.88(16) yes . . . S(8) C(10) C(13) 122.83(14) yes . . . S(7) C(11) C(12) 117.59(17) yes . . . S(8) C(12) C(11) 117.21(19) yes . . . S(9) C(13) S(10) 115.55(11) yes . . . S(9) C(13) C(10) 121.87(15) yes . . . S(10) C(13) C(10) 122.55(14) yes . . . S(9) C(14) C(15) 117.71(16) yes . . . S(10) C(15) C(14) 117.37(17) yes . . . S(11) C(16) S(12) 114.04(12) yes . . . S(11) C(16) C(19) 122.66(16) yes . . . S(12) C(16) C(19) 123.29(17) yes . . . S(11) C(17) C(18) 117.97(19) yes . . . S(12) C(18) C(17) 117.64(17) yes . . . S(13) C(19) S(14) 114.17(12) yes . . . S(13) C(19) C(16) 121.84(18) yes . . . S(14) C(19) C(16) 123.98(16) yes . . . S(13) C(20) C(21) 118.0(2) yes . . . S(14) C(21) C(20) 118.1(2) yes . . . S(15) C(22) S(16) 114.04(12) yes . . . S(15) C(22) C(22) 122.65(16) yes . . 3_566 S(16) C(22) C(22) 123.30(15) yes . . 3_566 S(16) C(23) C(24) 118.20(18) yes . . . S(15) C(24) C(23) 117.77(17) yes . . . O(1) C(25) O(2) 122.4(3) yes . . . O(1) C(25) C(26) 118.3(3) yes . . . O(2) C(25) C(26) 119.31(19) yes . . . C(25) C(26) C(27) 130.5(3) yes . . . C(26) C(27) C(28) 130.2(3) yes . . . O(3) C(28) O(4) 122.61(19) yes . . . O(3) C(28) C(27) 119.4(2) yes . . . O(4) C(28) C(27) 118.0(2) yes . . . O(5) C(29) O(6) 104.7(4) yes . . . O(5) C(29) O(7) 137.6(8) yes . . . O(5) C(29) C(30) 130.1(8) yes . . . O(5) C(29) C(31) 28.1(3) yes . . 3_665 O(6) C(29) O(7) 117.7(8) yes . . . O(6) C(29) C(30) 125.1(9) yes . . . O(6) C(29) C(31) 132.8(4) yes . . 3_665 O(7) C(29) C(30) 7.8(11) yes . . . O(7) C(29) C(31) 109.5(7) yes . . 3_665 C(30) C(29) C(31) 102.0(8) yes . . 3_665 C(29) C(30) C(31) 122.6(11) yes . . . O(5) C(31) O(7) 173.2(9) yes 3_665 . . O(5) C(31) C(29) 51.4(6) yes 3_665 . 3_665 O(5) C(31) C(30) 173.2(11) yes 3_665 . . O(7) C(31) C(29) 134.9(7) yes . . 3_665 O(7) C(31) C(30) 2.0(15) yes . . . C(29) C(31) C(30) 135.4(9) yes 3_665 . . C(25) O(2) H(19) 115.1(17) no . . . C(28) O(3) H(19) 117(2) no . . . S(1) C(2) H(1) 121.384 no . . . C(3) C(2) H(1) 121.375 no . . . S(2) C(3) H(2) 121.133 no . . . C(2) C(3) H(2) 121.142 no . . . S(3) C(5) H(3) 121.214 no . . . C(6) C(5) H(3) 121.222 no . . . S(4) C(6) H(4) 121.204 no . . . C(5) C(6) H(4) 121.203 no . . . S(5) C(8) H(6) 121.354 no . . . C(9) C(8) H(6) 121.347 no . . . S(6) C(9) H(5) 121.062 no . . . C(8) C(9) H(5) 121.073 no . . . S(7) C(11) H(7) 121.208 no . . . C(12) C(11) H(7) 121.205 no . . . S(8) C(12) H(8) 121.384 no . . . C(11) C(12) H(8) 121.407 no . . . S(9) C(14) H(10) 121.140 no . . . C(15) C(14) H(10) 121.153 no . . . S(10) C(15) H(9) 121.308 no . . . C(14) C(15) H(9) 121.326 no . . . S(11) C(17) H(11) 121.015 no . . . C(18) C(17) H(11) 121.013 no . . . S(12) C(18) H(12) 121.190 no . . . C(17) C(18) H(12) 121.174 no . . . S(13) C(20) H(14) 120.980 no . . . C(21) C(20) H(14) 120.982 no . . . S(14) C(21) H(13) 120.967 no . . . C(20) C(21) H(13) 120.970 no . . . S(16) C(23) H(16) 120.891 no . . . C(24) C(23) H(16) 120.906 no . . . S(15) C(24) H(15) 121.118 no . . . C(23) C(24) H(15) 121.107 no . . . C(25) C(26) H(17) 114.724 no . . . C(27) C(26) H(17) 114.737 no . . . C(26) C(27) H(18) 114.891 no . . . C(28) C(27) H(18) 114.895 no . . . O(2) H(19) O(3) 167(4) no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C(1) S(1) C(2) C(3) 1.21(16) no . . . . C(2) S(1) C(1) S(2) -2.01(12) no . . . . C(2) S(1) C(1) C(1) 177.39(14) no . . . 3_565 C(1) S(2) C(3) C(2) -1.21(15) no . . . . C(3) S(2) C(1) S(1) 2.00(12) no . . . . C(3) S(2) C(1) C(1) -177.41(13) no . . . 3_565 C(4) S(3) C(5) C(6) 0.29(14) no . . . . C(5) S(3) C(4) S(4) -0.86(11) no . . . . C(5) S(3) C(4) C(7) 178.76(12) no . . . . C(4) S(4) C(6) C(5) -0.83(14) no . . . . C(6) S(4) C(4) S(3) 1.01(11) no . . . . C(6) S(4) C(4) C(7) -178.61(12) no . . . . C(7) S(5) C(8) C(9) -1.42(14) no . . . . C(8) S(5) C(7) S(6) 1.59(11) no . . . . C(8) S(5) C(7) C(4) -178.06(12) no . . . . C(7) S(6) C(9) C(8) 0.32(14) no . . . . C(9) S(6) C(7) S(5) -1.28(11) no . . . . C(9) S(6) C(7) C(4) 178.38(12) no . . . . C(10) S(7) C(11) C(12) -0.22(15) no . . . . C(11) S(7) C(10) S(8) -0.43(12) no . . . . C(11) S(7) C(10) C(13) 179.35(13) no . . . . C(10) S(8) C(12) C(11) -0.93(15) no . . . . C(12) S(8) C(10) S(7) 0.75(12) no . . . . C(12) S(8) C(10) C(13) -179.03(13) no . . . . C(13) S(9) C(14) C(15) -0.51(13) no . . . . C(14) S(9) C(13) S(10) 0.22(11) no . . . . C(14) S(9) C(13) C(10) -178.00(12) no . . . . C(13) S(10) C(15) C(14) -0.40(13) no . . . . C(15) S(10) C(13) S(9) 0.04(11) no . . . . C(15) S(10) C(13) C(10) 178.25(12) no . . . . C(16) S(11) C(17) C(18) -2.65(18) no . . . . C(17) S(11) C(16) S(12) 4.17(13) no . . . . C(17) S(11) C(16) C(19) -176.44(15) no . . . . C(16) S(12) C(18) C(17) 2.45(16) no . . . . C(18) S(12) C(16) S(11) -4.13(13) no . . . . C(18) S(12) C(16) C(19) 176.48(15) no . . . . C(19) S(13) C(20) C(21) 4.8(2) no . . . . C(20) S(13) C(19) S(14) -8.02(15) no . . . . C(20) S(13) C(19) C(16) 173.03(17) no . . . . C(19) S(14) C(21) C(20) -5.1(2) no . . . . C(21) S(14) C(19) S(13) 8.05(15) no . . . . C(21) S(14) C(19) C(16) -173.03(18) no . . . . C(22) S(15) C(24) C(23) 6.5(2) no . . . . C(24) S(15) C(22) S(16) -9.80(15) no . . . . C(24) S(15) C(22) C(22) 169.10(18) no . . . 3_566 C(22) S(16) C(23) C(24) -5.3(2) no . . . . C(23) S(16) C(22) S(15) 9.46(15) no . . . . C(23) S(16) C(22) C(22) -169.43(18) no . . . 3_566 O(6) O(5) C(29) O(6) 0.00(14) no . . . . O(6) O(5) C(29) O(7) -178.9(7) no . . . . O(6) O(5) C(29) C(30) 178.0(6) no . . . . O(6) O(5) C(29) C(31) 179.3(5) no . . . 3_665 C(29) O(5) O(6) C(29) 0.0(3) no . . . . O(6) O(5) C(31) C(29) -0.6(6) no . . 3_665 . C(31) O(5) O(6) C(29) 1.0(9) no 3_665 . . . C(29) O(5) C(31) C(29) 0.00(14) no . . 3_665 . C(31) O(5) C(29) O(6) -179.3(7) no 3_665 . . . C(31) O(5) C(29) O(7) 1.8(10) no 3_665 . . . C(31) O(5) C(29) C(30) -1.3(9) no 3_665 . . . C(31) O(5) C(29) C(31) 0.0(5) no 3_665 . . 3_665 O(5) O(6) C(29) O(5) 0.0(3) no . . . . O(5) O(6) C(29) O(7) 179.2(5) no . . . . O(5) O(6) C(29) C(30) -178.1(6) no . . . . O(5) O(6) C(29) C(31) -0.4(3) no . . . 3_665 C(29) O(7) C(31) C(29) 5(3) no . . . 3_665 C(31) O(7) C(29) O(5) -4(3) no . . . . C(31) O(7) C(29) O(6) 176.9(9) no . . . . C(31) O(7) C(29) C(31) -3.4(17) no . . . 3_665 S(1) C(1) C(1) S(1) 180(08) no . . 3_565 3_565 S(1) C(1) C(1) S(2) 0.6(3) no . . 3_565 3_565 S(2) C(1) C(1) S(1) -0.6(3) no . . 3_565 3_565 S(2) C(1) C(1) S(2) 180(0) no . . 3_565 3_565 S(1) C(2) C(3) S(2) -0.0(3) no . . . . S(3) C(4) C(7) S(5) 179.59(9) no . . . . S(3) C(4) C(7) S(6) -0.0(2) no . . . . S(4) C(4) C(7) S(5) -0.8(2) no . . . . S(4) C(4) C(7) S(6) 179.55(9) no . . . . S(3) C(5) C(6) S(4) 0.4(2) no . . . . S(5) C(8) C(9) S(6) 0.8(3) no . . . . S(7) C(10) C(13) S(9) 179.37(9) no . . . . S(7) C(10) C(13) S(10) 1.3(2) no . . . . S(8) C(10) C(13) S(9) -0.9(2) no . . . . S(8) C(10) C(13) S(10) -178.96(9) no . . . . S(7) C(11) C(12) S(8) 0.8(3) no . . . . S(9) C(14) C(15) S(10) 0.6(2) no . . . . S(11) C(16) C(19) S(13) -3.2(3) no . . . . S(11) C(16) C(19) S(14) 177.99(11) no . . . . S(12) C(16) C(19) S(13) 176.17(11) no . . . . S(12) C(16) C(19) S(14) -2.7(3) no . . . . S(11) C(17) C(18) S(12) 0.1(3) no . . . . S(13) C(20) C(21) S(14) 0.1(4) no . . . . S(15) C(22) C(22) S(15) 180(0) no . . 3_566 3_566 S(15) C(22) C(22) S(16) 1.2(3) no . . 3_566 3_566 S(16) C(22) C(22) S(15) -1.2(3) no . . 3_566 3_566 S(16) C(22) C(22) S(16) -180(0) no . . 3_566 3_566 S(16) C(23) C(24) S(15) -0.8(3) no . . . . O(1) C(25) C(26) C(27) 167.9(3) no . . . . O(2) C(25) C(26) C(27) -12.1(5) no . . . . C(25) C(26) C(27) C(28) -1.2(5) no . . . . C(26) C(27) C(28) O(3) 10.0(4) no . . . . C(26) C(27) C(28) O(4) -169.3(3) no . . . . O(5) C(29) C(30) C(31) 1(4) no . . . . O(5) C(29) C(31) O(5) 0.0(6) no . . 3_665 . O(5) C(29) C(31) O(7) -176.9(11) no . . 3_665 3_665 O(5) C(29) C(31) C(30) -179.7(11) no . . 3_665 3_665 O(6) C(29) C(30) C(31) 178.8(15) no . . . . O(6) C(29) C(31) O(5) 0.9(7) no . . 3_665 . O(6) C(29) C(31) O(7) -176.0(4) no . . 3_665 3_665 O(6) C(29) C(31) C(30) -178.8(5) no . . 3_665 3_665 O(7) C(29) C(31) O(5) -178.7(11) no . . 3_665 . O(7) C(29) C(31) O(7) 4.4(12) no . . 3_665 3_665 O(7) C(29) C(31) C(30) 1.6(12) no . . 3_665 3_665 C(30) C(29) C(31) O(5) 179.0(13) no . . 3_665 . C(30) C(29) C(31) O(7) 2.1(14) no . . 3_665 3_665 C(30) C(29) C(31) C(30) -0.7(14) no . . 3_665 3_665 C(31) C(29) C(30) C(31) 1(3) no 3_665 . . . C(29) C(30) C(31) C(29) -1(4) no . . . 3_665 loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 S(1) S(2) 3.2196(9) no . 3_565 S(3) S(6) 3.2284(8) no . . S(4) S(5) 3.2311(8) no . . S(7) S(10) 3.2235(8) no . . S(8) S(9) 3.2298(8) no . . S(11) S(13) 3.2239(11) no . . S(12) S(14) 3.2882(11) no . . S(15) S(16) 3.2660(11) no . 3_566 O(2) C(27) 3.006(4) no . . O(2) C(28) 3.099(3) no . . O(3) C(25) 3.095(3) no . . O(3) C(26) 3.009(3) no . . O(5) O(5) 3.551(7) no . 3_665 O(5) C(29) 3.167(5) no . 3_665 O(5) C(31) 2.994(7) no . . O(6) C(31) 3.555(6) no . . O(7) O(7) 3.14(2) no . 3_665 O(7) C(30) 3.00(2) no . 3_665 C(25) C(28) 3.279(3) no . . C(29) C(29) 3.256(4) no . 3_665 C(30) C(30) 2.88(3) no . 3_665 C(31) C(31) 2.542(8) no . 3_665 S(1) S(3) 3.5953(11) no . . S(1) S(5) 3.5840(10) no . 3_565 S(1) O(2) 3.386(2) no . 3_565 S(1) C(5) 3.571(2) no . . S(1) C(25) 3.529(3) no . 3_565 S(1) C(26) 3.524(3) no . 3_565 S(2) S(4) 3.5427(10) no . . S(2) O(5) 3.514(6) no . 3_665 S(2) O(6) 3.096(3) no . 3_665 S(2) C(29) 3.450(3) no . 3_665 S(3) S(1) 3.5953(11) no . . S(3) S(7) 3.5251(9) no . . S(3) O(3) 3.4343(18) no . 3_565 S(3) O(4) 3.562(2) no . 3_565 S(3) C(28) 3.551(3) no . 3_565 S(4) S(2) 3.5427(10) no . . S(4) S(8) 3.5198(9) no . . S(4) O(7) 3.35(2) no . . S(4) C(12) 3.568(2) no . . S(4) C(29) 3.518(3) no . . S(4) C(30) 3.37(3) no . . S(4) C(31) 3.455(6) no . . S(5) S(1) 3.5840(10) no . 3_565 S(5) S(9) 3.5733(10) no . . S(5) C(20) 3.539(3) no . 4_555 S(6) S(10) 3.5475(10) no . . S(6) S(15) 3.5774(11) no . . S(6) C(23) 3.560(3) no . . S(6) C(24) 3.528(3) no . . S(7) S(3) 3.5251(9) no . . S(7) S(9) 3.5980(10) no . 3_666 S(7) S(11) 3.4305(9) no . 2_556 S(7) C(14) 3.561(2) no . 3_666 S(7) C(16) 3.552(3) no . 2_556 S(7) C(17) 3.436(3) no . 2_556 S(7) C(18) 3.556(3) no . 2_556 S(8) S(4) 3.5198(9) no . . S(8) O(6) 3.341(3) no . . S(8) C(15) 3.597(2) no . 3_666 S(8) C(24) 3.552(3) no . 1_655 S(9) S(5) 3.5733(10) no . . S(9) S(7) 3.5980(10) no . 3_666 S(9) S(13) 3.3538(10) no . 4_555 S(9) C(19) 3.390(3) no . 4_555 S(10) S(6) 3.5475(10) no . . S(10) S(15) 3.4848(10) no . 3_566 S(11) S(7) 3.4305(9) no . 2_546 S(11) O(4) 3.408(2) no . 1_556 S(12) S(15) 3.5793(9) no . 4_555 S(13) S(9) 3.3538(10) no . 4_455 S(13) C(9) 3.577(3) no . . S(15) S(6) 3.5774(11) no . . S(15) S(10) 3.4848(10) no . 3_566 S(15) S(12) 3.5793(9) no . 4_455 S(16) O(4) 3.3366(18) no . 3_565 O(1) C(2) 3.257(4) no . 2_545 O(1) C(3) 3.498(4) no . 2_545 O(1) C(8) 3.234(3) no . . O(1) C(20) 3.191(3) no . 4_555 O(1) C(21) 3.271(4) no . . O(2) S(1) 3.386(2) no . 3_565 O(2) C(21) 3.510(4) no . . O(3) S(3) 3.4343(18) no . 3_565 O(3) C(5) 3.233(3) no . 3_565 O(4) S(3) 3.562(2) no . 3_565 O(4) S(11) 3.408(2) no . 1_554 O(4) S(16) 3.3366(18) no . 3_565 O(4) C(11) 3.557(3) no . 2_545 O(4) C(17) 3.161(4) no . 1_554 O(4) C(18) 3.330(3) no . 4_454 O(4) C(23) 3.220(3) no . 3_565 O(5) S(2) 3.514(6) no . 3_665 O(5) C(3) 3.245(6) no . 3_665 O(6) S(2) 3.096(3) no . 3_665 O(6) S(8) 3.341(3) no . . O(6) C(12) 3.071(4) no . . O(6) C(23) 3.149(3) no . 1_655 O(6) C(24) 3.022(4) no . 1_655 O(7) S(4) 3.35(2) no . . C(1) C(4) 3.501(3) no . . C(1) C(7) 3.521(3) no . 3_565 C(2) O(1) 3.257(4) no . 2_555 C(2) C(6) 3.449(3) no . . C(2) C(9) 3.559(3) no . 3_565 C(3) O(1) 3.498(4) no . 2_555 C(3) O(5) 3.245(6) no . 3_665 C(4) C(1) 3.501(3) no . . C(4) C(10) 3.471(3) no . . C(5) S(1) 3.571(2) no . . C(5) O(3) 3.233(3) no . 3_565 C(5) C(11) 3.571(3) no . . C(5) C(27) 3.595(3) no . 2_555 C(6) C(2) 3.449(3) no . . C(6) C(11) 3.429(3) no . . C(6) C(12) 3.575(3) no . . C(6) C(25) 3.585(4) no . 2_555 C(7) C(1) 3.521(3) no . 3_565 C(7) C(13) 3.495(3) no . . C(8) O(1) 3.234(3) no . . C(9) S(13) 3.577(3) no . . C(9) C(2) 3.559(3) no . 3_565 C(9) C(14) 3.491(3) no . . C(10) C(4) 3.471(3) no . . C(10) C(13) 3.583(3) no . 3_666 C(11) O(4) 3.557(3) no . 2_555 C(11) C(5) 3.571(3) no . . C(11) C(6) 3.429(3) no . . C(12) S(4) 3.568(2) no . . C(12) O(6) 3.071(4) no . . C(12) C(6) 3.575(3) no . . C(13) C(7) 3.495(3) no . . C(13) C(10) 3.583(3) no . 3_666 C(13) C(13) 3.410(3) no . 3_666 C(14) S(7) 3.561(2) no . 3_666 C(14) C(9) 3.491(3) no . . C(15) S(8) 3.597(2) no . 3_666 C(15) C(22) 3.566(4) no . 3_566 C(16) S(7) 3.552(3) no . 2_546 C(17) S(7) 3.436(3) no . 2_546 C(17) O(4) 3.161(4) no . 1_556 C(18) S(7) 3.556(3) no . 2_546 C(18) O(4) 3.330(3) no . 4_556 C(19) S(9) 3.390(3) no . 4_455 C(20) S(5) 3.539(3) no . 4_455 C(20) O(1) 3.191(3) no . 4_455 C(21) O(1) 3.271(4) no . . C(21) O(2) 3.510(4) no . . C(22) C(15) 3.566(4) no . 3_566 C(23) S(6) 3.560(3) no . . C(23) O(4) 3.220(3) no . 3_565 C(23) O(6) 3.149(3) no . 1_455 C(24) S(6) 3.528(3) no . . C(24) S(8) 3.552(3) no . 1_455 C(24) O(6) 3.022(4) no . 1_455 C(25) S(1) 3.529(3) no . 3_565 C(25) C(6) 3.585(4) no . 2_545 C(26) S(1) 3.524(3) no . 3_565 C(27) C(5) 3.595(3) no . 2_545 C(28) S(3) 3.551(3) no . 3_565 C(29) S(2) 3.450(3) no . 3_665 C(29) S(4) 3.518(3) no . . C(30) S(4) 3.37(3) no . . C(31) S(4) 3.455(6) no . . S(1) H(2) 3.5162 no . . S(2) H(1) 3.5271 no . . S(3) H(4) 3.5239 no . . S(4) H(3) 3.5265 no . . S(5) H(5) 3.5190 no . . S(6) H(6) 3.5235 no . . S(7) H(8) 3.5217 no . . S(8) H(7) 3.5230 no . . S(9) H(9) 3.5271 no . . S(10) H(10) 3.5218 no . . S(11) H(12) 3.5385 no . . S(12) H(11) 3.5273 no . . S(13) H(13) 3.5283 no . . S(14) H(14) 3.5366 no . . S(15) H(16) 3.5259 no . . S(16) H(15) 3.5286 no . . O(1) H(17) 2.4917 no . . O(1) H(19) 3.40(4) no . . O(2) H(17) 3.2064 no . . O(3) H(18) 3.2165 no . . O(4) H(18) 2.4929 no . . O(4) H(19) 3.14(5) no . . C(1) H(1) 3.4786 no . . C(1) H(2) 3.4681 no . . C(4) H(3) 3.4742 no . . C(4) H(4) 3.4763 no . . C(7) H(5) 3.4792 no . . C(7) H(6) 3.4825 no . . C(10) H(7) 3.4746 no . . C(10) H(8) 3.4773 no . . C(13) H(9) 3.4748 no . . C(13) H(10) 3.4724 no . . C(16) H(11) 3.5064 no . . C(16) H(12) 3.5094 no . . C(19) H(13) 3.4990 no . . C(19) H(14) 3.5038 no . . C(22) H(15) 3.4941 no . . C(22) H(16) 3.4924 no . . C(25) H(18) 3.3636 no . . C(26) H(19) 2.62(4) no . . C(27) H(19) 2.54(4) no . . C(28) H(17) 3.3720 no . . H(1) H(2) 2.3236 no . . H(3) H(4) 2.3194 no . . H(5) H(6) 2.3115 no . . H(7) H(8) 2.3216 no . . H(9) H(10) 2.3190 no . . H(11) H(12) 2.3104 no . . H(13) H(14) 2.2989 no . . H(15) H(16) 2.3021 no . . H(17) H(18) 2.1387 no . . H(17) H(19) 3.5596 no . . H(18) H(19) 3.4715 no . . S(1) H(19) 3.42(4) no . 3_565 S(2) H(15) 3.4120 no . 3_565 S(2) H(16) 3.5249 no . 3_565 S(3) H(12) 3.3918 no . 2_556 S(5) H(14) 3.3216 no . 4_555 S(5) H(17) 3.5143 no . . S(8) H(15) 3.1554 no . 1_655 S(11) H(7) 3.3984 no . 2_546 S(11) H(9) 3.2822 no . . S(11) H(10) 3.3684 no . . S(11) H(12) 3.5360 no . 4_455 S(12) H(10) 3.0910 no . . S(13) H(5) 2.6703 no . . S(13) H(6) 3.4647 no . 4_455 S(13) H(10) 3.3319 no . 4_455 S(14) H(6) 3.0537 no . . S(15) H(5) 3.5592 no . . S(16) H(9) 2.9033 no . 3_566 S(16) H(12) 3.5846 no . 2_556 O(1) H(1) 2.5517 no . 2_545 O(1) H(2) 3.0531 no . 2_545 O(1) H(4) 3.3855 no . 2_545 O(1) H(6) 2.5548 no . . O(1) H(13) 2.7935 no . . O(1) H(14) 2.2487 no . 4_555 O(2) H(1) 3.1320 no . 3_565 O(2) H(4) 2.6739 no . 2_545 O(2) H(13) 2.7233 no . . O(2) H(17) 3.3711 no . 4_455 O(3) H(3) 2.6732 no . 3_565 O(3) H(4) 2.9776 no . 2_545 O(3) H(7) 2.9107 no . 2_545 O(3) H(12) 3.0787 no . 4_454 O(4) H(3) 3.5106 no . 2_545 O(4) H(7) 2.6534 no . 2_545 O(4) H(11) 2.5372 no . 1_554 O(4) H(12) 2.3874 no . 4_454 O(4) H(16) 2.6015 no . 3_565 O(5) H(2) 2.6937 no . 3_665 O(5) H(13) 3.3670 no . 4_555 O(5) H(15) 3.0138 no . 1_655 O(6) H(2) 3.3067 no . 3_665 O(6) H(8) 2.4414 no . . O(6) H(15) 2.3516 no . 1_655 O(6) H(16) 2.6226 no . 1_655 O(6) H(18) 2.8096 no . 3_665 O(7) H(4) 3.2310 no . . O(7) H(8) 3.5218 no . . O(7) H(17) 3.3098 no . 3_665 O(7) H(18) 3.4583 no . 3_665 C(2) H(4) 3.5421 no . . C(2) H(14) 3.3714 no . 3_565 C(3) H(15) 3.2154 no . 3_565 C(5) H(19) 3.56(4) no . 3_565 C(6) H(7) 3.5385 no . . C(6) H(19) 3.50(4) no . 2_555 C(8) H(14) 3.2624 no . 4_555 C(11) H(10) 3.5379 no . 3_666 C(11) H(12) 3.2339 no . 3_666 C(12) H(9) 3.4912 no . 3_666 C(12) H(11) 3.5014 no . 3_666 C(12) H(16) 3.5945 no . 1_655 C(16) H(10) 3.0304 no . . C(17) H(3) 3.5207 no . 2_546 C(17) H(7) 3.5473 no . 2_546 C(17) H(7) 3.3732 no . 3_666 C(17) H(8) 3.5892 no . 3_666 C(17) H(9) 3.4721 no . . C(17) H(10) 3.2798 no . . C(18) H(7) 2.9643 no . 3_666 C(18) H(10) 3.1587 no . . C(19) H(5) 3.0401 no . . C(19) H(6) 3.4333 no . . C(20) H(1) 3.1545 no . 3_565 C(20) H(5) 2.9836 no . . C(20) H(6) 3.3793 no . . C(20) H(6) 3.1595 no . 4_455 C(21) H(5) 3.4831 no . . C(21) H(6) 2.9654 no . . C(22) H(9) 3.5502 no . . C(22) H(9) 3.0000 no . 3_566 C(23) H(8) 3.3430 no . 1_455 C(23) H(9) 3.0804 no . 3_566 C(23) H(18) 3.5806 no . 3_565 C(24) H(2) 3.2963 no . 3_565 C(24) H(8) 3.5872 no . 1_455 C(24) H(9) 3.3944 no . 3_566 C(25) H(1) 3.1991 no . 2_545 C(25) H(4) 2.7731 no . 2_545 C(25) H(6) 3.2603 no . . C(25) H(13) 3.1312 no . . C(25) H(14) 3.2773 no . 4_555 C(26) H(1) 3.4755 no . 2_545 C(26) H(3) 3.1129 no . 2_545 C(26) H(4) 3.1278 no . 2_545 C(27) H(3) 2.8349 no . 2_545 C(27) H(4) 3.3166 no . 2_545 C(27) H(11) 3.5012 no . 1_554 C(27) H(16) 3.2326 no . 3_565 C(28) H(3) 3.1669 no . 2_545 C(28) H(4) 3.2441 no . 2_545 C(28) H(7) 2.9638 no . 2_545 C(28) H(11) 3.2873 no . 1_554 C(28) H(12) 3.0863 no . 4_454 C(28) H(16) 3.2084 no . 3_565 C(29) H(2) 3.4481 no . 3_665 C(29) H(8) 3.1699 no . . C(29) H(15) 3.2168 no . 1_655 C(29) H(18) 3.5330 no . 3_665 C(30) H(4) 3.2790 no . . C(30) H(17) 3.3885 no . 3_665 C(31) H(2) 3.1563 no . . C(31) H(13) 3.3584 no . 2_555 H(1) O(1) 2.5517 no . 2_555 H(1) O(2) 3.1320 no . 3_565 H(1) C(20) 3.1545 no . 3_565 H(1) C(25) 3.1991 no . 2_555 H(1) C(26) 3.4755 no . 2_555 H(1) H(4) 3.5324 no . . H(1) H(13) 3.5175 no . 3_565 H(1) H(14) 2.5319 no . 3_565 H(1) H(17) 3.2570 no . 2_555 H(1) H(19) 3.5652 no . 3_565 H(2) O(1) 3.0531 no . 2_555 H(2) O(5) 2.6937 no . 3_665 H(2) O(6) 3.3067 no . 3_665 H(2) C(24) 3.2963 no . 3_565 H(2) C(29) 3.4481 no . 3_665 H(2) C(31) 3.1563 no . . H(2) H(15) 2.6546 no . 3_565 H(3) O(3) 2.6732 no . 3_565 H(3) O(4) 3.5106 no . 2_555 H(3) C(17) 3.5207 no . 2_556 H(3) C(26) 3.1129 no . 2_555 H(3) C(27) 2.8349 no . 2_555 H(3) C(28) 3.1669 no . 2_555 H(3) H(11) 2.9737 no . 2_556 H(3) H(12) 3.4665 no . 2_556 H(3) H(17) 3.4329 no . 2_555 H(3) H(18) 3.0427 no . 2_555 H(3) H(19) 2.9796 no . 3_565 H(4) O(1) 3.3855 no . 2_555 H(4) O(2) 2.6739 no . 2_555 H(4) O(3) 2.9776 no . 2_555 H(4) O(7) 3.2310 no . . H(4) C(2) 3.5421 no . . H(4) C(25) 2.7731 no . 2_555 H(4) C(26) 3.1278 no . 2_555 H(4) C(27) 3.3166 no . 2_555 H(4) C(28) 3.2441 no . 2_555 H(4) C(30) 3.2790 no . . H(4) H(1) 3.5324 no . . H(4) H(7) 3.5327 no . . H(4) H(19) 2.6290 no . 2_555 H(5) S(13) 2.6703 no . . H(5) S(15) 3.5592 no . . H(5) C(19) 3.0401 no . . H(5) C(20) 2.9836 no . . H(5) C(21) 3.4831 no . . H(5) H(10) 3.5898 no . . H(5) H(14) 3.3634 no . . H(6) S(13) 3.4647 no . 4_555 H(6) S(14) 3.0537 no . . H(6) O(1) 2.5548 no . . H(6) C(19) 3.4333 no . . H(6) C(20) 3.3793 no . . H(6) C(20) 3.1595 no . 4_555 H(6) C(21) 2.9654 no . . H(6) C(25) 3.2603 no . . H(6) H(13) 3.2277 no . . H(6) H(14) 2.7029 no . 4_555 H(7) S(11) 3.3984 no . 2_556 H(7) O(3) 2.9107 no . 2_555 H(7) O(4) 2.6534 no . 2_555 H(7) C(6) 3.5385 no . . H(7) C(17) 3.5473 no . 2_556 H(7) C(17) 3.3732 no . 3_666 H(7) C(18) 2.9643 no . 3_666 H(7) C(28) 2.9638 no . 2_555 H(7) H(4) 3.5327 no . . H(7) H(11) 3.4970 no . 2_556 H(7) H(11) 3.2162 no . 3_666 H(7) H(12) 2.4195 no . 3_666 H(8) O(6) 2.4414 no . . H(8) O(7) 3.5218 no . . H(8) C(17) 3.5892 no . 3_666 H(8) C(23) 3.3430 no . 1_655 H(8) C(24) 3.5872 no . 1_655 H(8) C(29) 3.1699 no . . H(8) H(11) 2.9633 no . 3_666 H(8) H(15) 3.3502 no . 1_655 H(8) H(16) 2.8852 no . 1_655 H(8) H(18) 3.1358 no . 3_665 H(9) S(11) 3.2822 no . . H(9) S(16) 2.9033 no . 3_566 H(9) C(12) 3.4912 no . 3_666 H(9) C(17) 3.4721 no . . H(9) C(22) 3.5502 no . . H(9) C(22) 3.0000 no . 3_566 H(9) C(23) 3.0804 no . 3_566 H(9) C(24) 3.3944 no . 3_566 H(9) H(11) 3.5927 no . . H(9) H(16) 3.5166 no . 3_566 H(10) S(11) 3.3684 no . . H(10) S(12) 3.0910 no . . H(10) S(13) 3.3319 no . 4_555 H(10) C(11) 3.5379 no . 3_666 H(10) C(16) 3.0304 no . . H(10) C(17) 3.2798 no . . H(10) C(18) 3.1587 no . . H(10) H(5) 3.5898 no . . H(11) O(4) 2.5372 no . 1_556 H(11) C(12) 3.5014 no . 3_666 H(11) C(27) 3.5012 no . 1_556 H(11) C(28) 3.2873 no . 1_556 H(11) H(3) 2.9737 no . 2_546 H(11) H(7) 3.4970 no . 2_546 H(11) H(7) 3.2162 no . 3_666 H(11) H(8) 2.9633 no . 3_666 H(11) H(9) 3.5927 no . . H(11) H(16) 3.2388 no . 3_566 H(11) H(18) 3.1356 no . 1_556 H(12) S(3) 3.3918 no . 2_546 H(12) S(11) 3.5360 no . 4_555 H(12) S(16) 3.5846 no . 2_546 H(12) O(3) 3.0787 no . 4_556 H(12) O(4) 2.3874 no . 4_556 H(12) C(11) 3.2339 no . 3_666 H(12) C(28) 3.0863 no . 4_556 H(12) H(3) 3.4665 no . 2_546 H(12) H(7) 2.4195 no . 3_666 H(13) O(1) 2.7935 no . . H(13) O(2) 2.7233 no . . H(13) O(5) 3.3670 no . 4_455 H(13) C(25) 3.1312 no . . H(13) C(31) 3.3584 no . 2_545 H(13) H(1) 3.5175 no . 3_565 H(13) H(6) 3.2277 no . . H(13) H(17) 3.4279 no . 4_455 H(14) S(5) 3.3216 no . 4_455 H(14) O(1) 2.2487 no . 4_455 H(14) C(2) 3.3714 no . 3_565 H(14) C(8) 3.2624 no . 4_455 H(14) C(25) 3.2773 no . 4_455 H(14) H(1) 2.5319 no . 3_565 H(14) H(5) 3.3634 no . . H(14) H(6) 2.7029 no . 4_455 H(14) H(17) 3.1350 no . 4_455 H(15) S(2) 3.4120 no . 3_565 H(15) S(8) 3.1554 no . 1_455 H(15) O(5) 3.0138 no . 1_455 H(15) O(6) 2.3516 no . 1_455 H(15) C(3) 3.2154 no . 3_565 H(15) C(29) 3.2168 no . 1_455 H(15) H(2) 2.6546 no . 3_565 H(15) H(8) 3.3502 no . 1_455 H(16) S(2) 3.5249 no . 3_565 H(16) O(4) 2.6015 no . 3_565 H(16) O(6) 2.6226 no . 1_455 H(16) C(12) 3.5945 no . 1_455 H(16) C(27) 3.2326 no . 3_565 H(16) C(28) 3.2084 no . 3_565 H(16) H(8) 2.8852 no . 1_455 H(16) H(9) 3.5166 no . 3_566 H(16) H(11) 3.2388 no . 3_566 H(16) H(18) 2.6306 no . 3_565 H(17) S(5) 3.5143 no . . H(17) O(2) 3.3711 no . 4_555 H(17) O(7) 3.3098 no . 3_665 H(17) C(30) 3.3885 no . 3_665 H(17) H(1) 3.2570 no . 2_545 H(17) H(3) 3.4329 no . 2_545 H(17) H(13) 3.4279 no . 4_555 H(17) H(14) 3.1350 no . 4_555 H(17) H(19) 3.4544 no . 4_555 H(18) O(6) 2.8096 no . 3_665 H(18) O(7) 3.4583 no . 3_665 H(18) C(23) 3.5806 no . 3_565 H(18) C(29) 3.5330 no . 3_665 H(18) H(3) 3.0427 no . 2_545 H(18) H(8) 3.1358 no . 3_665 H(18) H(11) 3.1356 no . 1_554 H(18) H(16) 2.6306 no . 3_565 H(19) S(1) 3.42(4) no . 3_565 H(19) C(5) 3.56(4) no . 3_565 H(19) C(6) 3.50(4) no . 2_545 H(19) H(1) 3.5652 no . 3_565 H(19) H(3) 2.9796 no . 3_565 H(19) H(4) 2.6290 no . 2_545 H(19) H(17) 3.4544 no . 4_455 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================