data_General _audit_creation_date '2016-04-28' _audit_creation_method 'by CrystalStructure 3.8' _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 'ENTER NAME' _publ_contact_author_email 'ENTER EMAIL ADDRESS' _publ_contact_author_fax 'ENTER FAX NUMBER' _publ_contact_author_phone 'ENTER PHONE NUMBER' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'ENTER JOURNAL NAME HERE' _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 _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku/MSC and Rigaku Corporation. (2006). CrystalStructure (Version 3.8). Single Crystal Structure Analysis Software. Rigaku/MSC, 9009 TX, USA 77381-5209. Rigaku, Tokyo 196-8666, Japan. Carruthers, J.R., Rollett,J.S., Betteridge, P.W., Kinna, D., Pearce, L., Larsen, A., and Gabe, E.(1999) CRYSTALS Issue 11, Chemical Crystallography Laboratory, Oxford, UK. ; _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__shelxl #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C35 H34 N2 O5 S3 ' _chemical_formula_moiety 'C35 H34 N2 O5 S3 ' _chemical_formula_weight 658.84 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 41' _symmetry_space_group_name_Hall 'P 4w' _symmetry_Int_Tables_number 76 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+X,+Y,+Z' 2 '-Y,+X,1/4+Z' 3 '-X,-Y,1/2+Z' 4 '+Y,-X,3/4+Z' #------------------------------------------------------------------------------ _cell_length_a 14.8202(6) _cell_length_b 14.8202(6) _cell_length_c 14.7217(6) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 3233.4(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 123.0 #------------------------------------------------------------------------------ _exptl_crystal_description '?' _exptl_crystal_colour '?' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.353 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1384.00 _exptl_absorpt_coefficient_mu 0.275 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.922 _exptl_absorpt_correction_T_max 0.973 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 30943 _diffrn_reflns_av_R_equivalents 0.024 _diffrn_reflns_theta_max 27.47 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 17 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 7244 _reflns_number_gt 27820 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0454 _refine_ls_wR_factor_ref 0.0564 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 30945 _refine_ls_number_parameters 440 _refine_ls_goodness_of_fit_ref 0.919 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 13.10 _refine_diff_density_min -3.66 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'N' 'N' 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'O' 'O' 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'S' 'S' 0.125 0.123 ; 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 0.63072(2) 0.06913(2) 0.81032(3) 0.02668(7) Uani 1.00 1 d . . . S(2) S 0.74398(3) 0.53585(2) 0.67242(3) 0.03392(9) Uani 1.00 1 d . . . S(3) S 0.82657(3) 0.34521(3) 0.86042(3) 0.04012(10) Uani 1.00 1 d . . . O(1) O 0.65773(9) 0.56628(9) 0.70405(8) 0.0569(3) Uani 1.00 1 d . . . O(2) O 0.82491(9) 0.56964(7) 0.71329(9) 0.0539(3) Uani 1.00 1 d . . . O(3) O 0.48173(10) 0.44519(9) 0.74289(12) 0.0720(4) Uani 1.00 1 d . . . O(4) O 0.54692(7) 0.04623(6) 0.85203(7) 0.0362(2) Uani 1.00 1 d . . . O(5) O 0.71239(7) 0.05919(6) 0.86053(7) 0.0344(2) Uani 1.00 1 d . . . N(1) N 0.61946(7) 0.17755(7) 0.78030(7) 0.0238(2) Uani 1.00 1 d . . . N(2) N 0.74485(7) 0.42568(7) 0.68573(8) 0.0285(2) Uani 1.00 1 d . . . C(1) C 0.53366(9) 0.21604(9) 0.77070(10) 0.0275(3) Uani 1.00 1 d . . . C(2) C 0.54113(9) 0.29350(9) 0.72274(9) 0.0277(3) Uani 1.00 1 d . . . C(3) C 0.63415(9) 0.30271(9) 0.69769(9) 0.0276(3) Uani 1.00 1 d . . . C(4) C 0.68244(8) 0.23287(8) 0.73261(9) 0.0238(3) Uani 1.00 1 d . . . C(5) C 0.78249(8) 0.21394(8) 0.73084(9) 0.0235(3) Uani 1.00 1 d . . . C(6) C 0.84030(9) 0.29999(9) 0.74533(10) 0.0274(3) Uani 1.00 1 d . . . C(7) C 0.83077(9) 0.37736(9) 0.67637(10) 0.0291(3) Uani 1.00 1 d . . . C(8) C 0.66953(10) 0.37889(11) 0.64065(11) 0.0385(4) Uani 1.00 1 d . . . C(9) C 0.81515(8) 0.16298(8) 0.64707(9) 0.0227(2) Uani 1.00 1 d . . . C(10) C 0.76419(9) 0.15313(9) 0.56814(10) 0.0273(3) Uani 1.00 1 d . . . C(11) C 0.79787(10) 0.10416(10) 0.49480(10) 0.0324(3) Uani 1.00 1 d . . . C(12) C 0.88326(11) 0.06642(9) 0.49921(10) 0.0356(3) Uani 1.00 1 d . . . C(13) C 0.93476(10) 0.07606(9) 0.57605(10) 0.0337(3) Uani 1.00 1 d . . . C(14) C 0.90142(9) 0.12334(9) 0.65011(10) 0.0276(3) Uani 1.00 1 d . . . C(15) C 0.90175(12) 0.27166(10) 0.91781(11) 0.0430(4) Uani 1.00 1 d . . . C(16) C 0.87378(14) 0.19919(14) 0.96845(13) 0.0560(5) Uani 1.00 1 d . . . C(17) C 0.93646(16) 0.14448(13) 1.01199(14) 0.0612(6) Uani 1.00 1 d . . . C(18) C 1.02610(15) 0.16130(13) 1.00627(14) 0.0615(6) Uani 1.00 1 d . . . C(19) C 1.05533(17) 0.2326(2) 0.9563(2) 0.1046(10) Uani 1.00 1 d . . . C(20) C 0.99362(15) 0.28861(18) 0.9134(2) 0.0946(9) Uani 1.00 1 d . . . C(21) C 0.74877(10) 0.55475(9) 0.55403(11) 0.0320(3) Uani 1.00 1 d . . . C(22) C 0.83052(11) 0.54488(11) 0.50924(13) 0.0451(4) Uani 1.00 1 d . . . C(23) C 0.83150(12) 0.54956(13) 0.41547(14) 0.0534(5) Uani 1.00 1 d . . . C(24) C 0.75359(12) 0.56308(13) 0.36544(12) 0.0501(4) Uani 1.00 1 d . . . C(25) C 0.67217(11) 0.57365(13) 0.41148(12) 0.0503(4) Uani 1.00 1 d . . . C(26) C 0.66970(10) 0.56859(11) 0.50551(11) 0.0383(4) Uani 1.00 1 d . . . C(27) C 0.75715(16) 0.5659(2) 0.26212(14) 0.0830(8) Uani 1.00 1 d . . . C(28) C 0.64112(8) 0.01136(9) 0.70579(9) 0.0241(3) Uani 1.00 1 d . . . C(29) C 0.70672(9) -0.05445(9) 0.69810(10) 0.0303(3) Uani 1.00 1 d . . . C(30) C 0.71446(10) -0.10124(10) 0.61617(11) 0.0358(3) Uani 1.00 1 d . . . C(31) C 0.65817(10) -0.08167(10) 0.54294(10) 0.0349(3) Uani 1.00 1 d . . . C(32) C 0.59360(9) -0.01402(10) 0.55283(10) 0.0334(3) Uani 1.00 1 d . . . C(33) C 0.58379(9) 0.03192(9) 0.63340(9) 0.0302(3) Uani 1.00 1 d . . . C(34) C 0.66952(12) -0.13024(14) 0.45359(12) 0.0522(5) Uani 1.00 1 d . . . C(35) C 0.46716(9) 0.36004(10) 0.70257(12) 0.0366(3) Uani 1.00 1 d . . . H(1) H 0.4791 0.1917 0.7941 0.035 Uiso 1.00 1 c R . . H(2) H 0.8343 0.3529 0.6168 0.034 Uiso 1.00 1 c R . . H(3) H 0.4497 0.4492 0.7899 0.089 Uiso 1.00 1 c R . . H(4) H 0.8788 0.4188 0.6854 0.034 Uiso 1.00 1 c R . . H(5) H 0.6222 0.4209 0.6304 0.045 Uiso 1.00 1 c R . . H(6) H 0.6898 0.3556 0.5841 0.047 Uiso 1.00 1 c R . . H(7) H 0.7944 0.1758 0.7813 0.027 Uiso 1.00 1 c R . . H(8) H 0.9013 0.2808 0.7414 0.034 Uiso 1.00 1 c R . . H(9) H 0.7062 0.1801 0.5643 0.033 Uiso 1.00 1 c R . . H(10) H 0.7622 0.0965 0.4417 0.039 Uiso 1.00 1 c R . . H(11) H 0.9063 0.0337 0.4488 0.044 Uiso 1.00 1 c R . . H(12) H 0.9934 0.0504 0.5784 0.040 Uiso 1.00 1 c R . . H(13) H 0.9371 0.1289 0.7034 0.034 Uiso 1.00 1 c R . . H(14) H 0.8112 0.1864 0.9740 0.068 Uiso 1.00 1 c R . . H(15) H 0.9161 0.0942 1.0463 0.073 Uiso 1.00 1 c R . . H(16) H 1.0682 0.1237 1.0369 0.074 Uiso 1.00 1 c R . . H(17) H 1.1181 0.2441 0.9506 0.126 Uiso 1.00 1 c R . . H(18) H 1.0148 0.3398 0.8808 0.113 Uiso 1.00 1 c R . . H(19) H 0.8847 0.5351 0.5423 0.054 Uiso 1.00 1 c R . . H(20) H 0.8874 0.5432 0.3845 0.064 Uiso 1.00 1 c R . . H(21) H 0.6182 0.5844 0.3784 0.060 Uiso 1.00 1 c R . . H(22) H 0.6139 0.5745 0.5367 0.046 Uiso 1.00 1 c R . . H(23) H 0.7670 0.6262 0.2427 0.100 Uiso 1.00 1 c R . . H(24) H 0.7016 0.5446 0.2380 0.100 Uiso 1.00 1 c R . . H(25) H 0.8050 0.5287 0.2412 0.099 Uiso 1.00 1 c R . . H(26) H 0.7457 -0.0676 0.7476 0.036 Uiso 1.00 1 c R . . H(27) H 0.7588 -0.1472 0.6103 0.043 Uiso 1.00 1 c R . . H(28) H 0.5557 0.0006 0.5029 0.040 Uiso 1.00 1 c R . . H(29) H 0.5387 0.0770 0.6396 0.035 Uiso 1.00 1 c R . . H(30) H 0.7106 -0.0979 0.4163 0.064 Uiso 1.00 1 c R . . H(31) H 0.6128 -0.1343 0.4238 0.064 Uiso 1.00 1 c R . . H(32) H 0.6923 -0.1892 0.4644 0.063 Uiso 1.00 1 c R . . H(33) H 0.4119 0.3363 0.7250 0.043 Uiso 1.00 1 c R . . H(34) H 0.4631 0.3676 0.6386 0.034 Uiso 1.00 1 c R . . 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) 0.03309(17) 0.02443(15) 0.02253(15) 0.00123(14) 0.00135(14) 0.00218(13) S(2) 0.0434(2) 0.02894(17) 0.02946(18) 0.00826(15) -0.00801(15) -0.00684(15) S(3) 0.0510(2) 0.0387(2) 0.03069(19) 0.01787(18) -0.01678(17) -0.01299(16) O(1) 0.0749(8) 0.0655(8) 0.0304(6) 0.0395(6) 0.0007(5) -0.0046(5) O(2) 0.0703(8) 0.0290(5) 0.0623(8) 0.0007(5) -0.0338(6) -0.0119(5) O(3) 0.0699(9) 0.0553(7) 0.0908(11) 0.0070(7) 0.0117(8) -0.0116(8) O(4) 0.0447(5) 0.0321(5) 0.0318(5) -0.0022(4) 0.0101(4) 0.0034(4) O(5) 0.0456(5) 0.0315(4) 0.0260(5) 0.0034(4) -0.0067(4) -0.0006(4) N(1) 0.0270(5) 0.0224(5) 0.0221(5) 0.0014(4) 0.0027(4) 0.0003(4) N(2) 0.0278(5) 0.0279(5) 0.0299(6) 0.0002(4) -0.0036(4) 0.0018(4) C(1) 0.0205(6) 0.0330(6) 0.0291(7) 0.0012(5) 0.0038(5) -0.0041(5) C(2) 0.0259(6) 0.0294(6) 0.0279(7) 0.0022(5) -0.0019(5) -0.0066(5) C(3) 0.0246(6) 0.0319(7) 0.0263(7) -0.0009(5) -0.0026(5) 0.0006(5) C(4) 0.0243(6) 0.0261(6) 0.0209(6) 0.0011(5) -0.0006(4) -0.0010(5) C(5) 0.0244(6) 0.0251(6) 0.0210(6) 0.0019(5) -0.0019(5) 0.0001(4) C(6) 0.0245(6) 0.0297(6) 0.0282(7) 0.0041(5) -0.0043(5) -0.0075(5) C(7) 0.0270(6) 0.0255(6) 0.0349(7) -0.0030(5) -0.0007(5) -0.0056(5) C(8) 0.0315(7) 0.0447(8) 0.0392(8) -0.0096(6) -0.0120(6) 0.0146(6) C(9) 0.0249(6) 0.0191(5) 0.0242(6) -0.0019(4) 0.0025(5) 0.0017(4) C(10) 0.0272(6) 0.0288(6) 0.0261(6) -0.0051(5) 0.0021(5) -0.0021(5) C(11) 0.0393(7) 0.0315(7) 0.0265(7) -0.0070(6) 0.0036(6) -0.0048(5) C(12) 0.0488(8) 0.0284(7) 0.0296(7) -0.0007(6) 0.0138(6) -0.0090(5) C(13) 0.0348(7) 0.0285(6) 0.0377(8) 0.0053(5) 0.0124(6) 0.0014(6) C(14) 0.0281(6) 0.0253(6) 0.0294(7) 0.0027(5) 0.0024(5) 0.0017(5) C(15) 0.0572(10) 0.0362(7) 0.0357(8) 0.0066(7) -0.0208(7) -0.0068(6) C(16) 0.0611(11) 0.0642(11) 0.0428(10) -0.0004(9) -0.0110(8) 0.0028(8) C(17) 0.0874(15) 0.0484(10) 0.0477(11) 0.0030(10) -0.0307(10) 0.0029(8) C(18) 0.0793(14) 0.0475(10) 0.0577(12) 0.0158(10) -0.0309(10) 0.0014(9) C(19) 0.0546(13) 0.115(2) 0.145(2) -0.0001(13) -0.0350(15) 0.061(2) C(20) 0.0552(12) 0.0903(16) 0.138(2) -0.0099(11) -0.0461(14) 0.0630(17) C(21) 0.0367(7) 0.0225(6) 0.0366(7) -0.0008(5) 0.0002(6) 0.0033(6) C(22) 0.0347(8) 0.0464(9) 0.0541(11) 0.0074(7) -0.0031(7) 0.0137(8) C(23) 0.0396(8) 0.0664(11) 0.0543(11) 0.0153(8) 0.0149(8) 0.0198(9) C(24) 0.0521(9) 0.0610(10) 0.0373(9) 0.0193(8) 0.0097(7) 0.0168(8) C(25) 0.0401(8) 0.0755(12) 0.0354(9) 0.0127(8) 0.0016(7) 0.0106(8) C(26) 0.0335(7) 0.0473(8) 0.0340(8) 0.0045(6) 0.0025(6) 0.0084(6) C(27) 0.0737(14) 0.137(2) 0.0385(11) 0.0490(15) 0.0208(10) 0.0234(13) C(28) 0.0248(6) 0.0236(6) 0.0240(6) -0.0014(5) 0.0006(5) -0.0005(5) C(29) 0.0313(6) 0.0315(6) 0.0280(7) 0.0021(5) -0.0036(5) -0.0003(5) C(30) 0.0338(7) 0.0377(7) 0.0358(8) 0.0091(6) -0.0018(6) -0.0056(6) C(31) 0.0329(7) 0.0394(7) 0.0324(8) -0.0034(6) -0.0009(6) -0.0083(6) C(32) 0.0287(6) 0.0393(7) 0.0321(7) -0.0022(6) -0.0078(6) 0.0013(6) C(33) 0.0288(6) 0.0295(6) 0.0322(8) 0.0000(5) -0.0049(5) -0.0011(5) C(34) 0.0494(9) 0.0693(12) 0.0378(9) 0.0079(8) -0.0051(7) -0.0195(8) C(35) 0.0298(7) 0.0290(6) 0.0509(9) 0.0063(6) -0.0065(6) -0.0050(6) #============================================================================== _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'CrystalStructure' _computing_structure_solution 'SIR97' _computing_structure_refinement 'CRYSTALS' _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # 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) O(4) 1.4264(10) yes . . S(1) O(5) 1.4259(10) yes . . S(1) N(1) 1.6748(10) yes . . S(1) C(28) 1.7677(13) yes . . S(2) O(1) 1.4332(13) yes . . S(2) O(2) 1.4323(13) yes . . S(2) N(2) 1.6445(10) yes . . S(2) C(21) 1.7667(16) yes . . S(3) C(6) 1.8334(15) yes . . S(3) C(15) 1.7730(16) yes . . O(3) C(35) 1.411(2) yes . . N(1) C(1) 1.4008(16) yes . . N(1) C(4) 1.4270(16) yes . . N(2) C(7) 1.4674(16) yes . . N(2) C(8) 1.4722(18) yes . . C(1) C(2) 1.3523(19) yes . . C(2) C(3) 1.4336(18) yes . . C(2) C(35) 1.5041(19) yes . . C(3) C(4) 1.3593(17) yes . . C(3) C(8) 1.502(2) yes . . C(4) C(5) 1.5093(16) yes . . C(5) C(6) 1.5511(17) yes . . C(5) C(9) 1.5250(18) yes . . C(6) C(7) 1.5380(19) yes . . C(9) C(10) 1.3935(19) yes . . C(9) C(14) 1.4078(17) yes . . C(10) C(11) 1.393(2) yes . . C(11) C(12) 1.385(2) yes . . C(12) C(13) 1.372(2) yes . . C(13) C(14) 1.387(2) yes . . C(15) C(16) 1.372(2) yes . . C(15) C(20) 1.386(2) yes . . C(16) C(17) 1.390(2) yes . . C(17) C(18) 1.354(3) yes . . C(18) C(19) 1.358(3) yes . . C(19) C(20) 1.388(3) yes . . C(21) C(22) 1.387(2) yes . . C(21) C(26) 1.388(2) yes . . C(22) C(23) 1.382(2) yes . . C(23) C(24) 1.384(2) yes . . C(24) C(25) 1.393(2) yes . . C(24) C(27) 1.523(2) yes . . C(25) C(26) 1.387(2) yes . . C(28) C(29) 1.3818(18) yes . . C(28) C(33) 1.3966(18) yes . . C(29) C(30) 1.396(2) yes . . C(30) C(31) 1.394(2) yes . . C(31) C(32) 1.394(2) yes . . C(31) C(34) 1.509(2) yes . . C(32) C(33) 1.3753(19) yes . . O(3) H(3) 0.841 no . . C(1) H(1) 0.950 no . . C(5) H(7) 0.950 no . . C(6) H(8) 0.950 no . . C(7) H(2) 0.950 no . . C(7) H(4) 0.950 no . . C(8) H(5) 0.950 no . . C(8) H(6) 0.950 no . . C(10) H(9) 0.950 no . . C(11) H(10) 0.950 no . . C(12) H(11) 0.950 no . . C(13) H(12) 0.950 no . . C(14) H(13) 0.950 no . . C(16) H(14) 0.950 no . . C(17) H(15) 0.950 no . . C(18) H(16) 0.950 no . . C(19) H(17) 0.950 no . . C(20) H(18) 0.950 no . . C(22) H(19) 0.950 no . . C(23) H(20) 0.950 no . . C(25) H(21) 0.950 no . . C(26) H(22) 0.950 no . . C(27) H(23) 0.950 no . . C(27) H(24) 0.950 no . . C(27) H(25) 0.950 no . . C(29) H(26) 0.950 no . . C(30) H(27) 0.950 no . . C(32) H(28) 0.950 no . . C(33) H(29) 0.950 no . . C(34) H(30) 0.950 no . . C(34) H(31) 0.950 no . . C(34) H(32) 0.950 no . . C(35) H(33) 0.950 no . . C(35) H(34) 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 O(4) S(1) O(5) 119.43(6) yes . . . O(4) S(1) N(1) 104.78(5) yes . . . O(4) S(1) C(28) 109.60(5) yes . . . O(5) S(1) N(1) 108.69(5) yes . . . O(5) S(1) C(28) 109.10(5) yes . . . N(1) S(1) C(28) 104.10(6) yes . . . O(1) S(2) O(2) 120.02(7) yes . . . O(1) S(2) N(2) 106.30(6) yes . . . O(1) S(2) C(21) 107.85(7) yes . . . O(2) S(2) N(2) 106.89(6) yes . . . O(2) S(2) C(21) 108.99(7) yes . . . N(2) S(2) C(21) 105.94(6) yes . . . C(6) S(3) C(15) 98.39(7) yes . . . S(1) N(1) C(1) 120.51(8) yes . . . S(1) N(1) C(4) 128.01(8) yes . . . C(1) N(1) C(4) 108.07(10) yes . . . S(2) N(2) C(7) 118.69(8) yes . . . S(2) N(2) C(8) 114.08(9) yes . . . C(7) N(2) C(8) 112.69(10) yes . . . N(1) C(1) C(2) 108.91(11) yes . . . C(1) C(2) C(3) 107.09(11) yes . . . C(1) C(2) C(35) 126.87(12) yes . . . C(3) C(2) C(35) 125.99(12) yes . . . C(2) C(3) C(4) 109.66(11) yes . . . C(2) C(3) C(8) 123.45(12) yes . . . C(4) C(3) C(8) 126.88(12) yes . . . N(1) C(4) C(3) 106.21(10) yes . . . N(1) C(4) C(5) 122.98(10) yes . . . C(3) C(4) C(5) 130.71(11) yes . . . C(4) C(5) C(6) 112.80(9) yes . . . C(4) C(5) C(9) 114.70(10) yes . . . C(6) C(5) C(9) 110.06(10) yes . . . S(3) C(6) C(5) 111.49(9) yes . . . S(3) C(6) C(7) 109.11(9) yes . . . C(5) C(6) C(7) 118.13(11) yes . . . N(2) C(7) C(6) 112.43(11) yes . . . N(2) C(8) C(3) 111.52(12) yes . . . C(5) C(9) C(10) 123.65(10) yes . . . C(5) C(9) C(14) 117.98(11) yes . . . C(10) C(9) C(14) 118.36(12) yes . . . C(9) C(10) C(11) 120.43(12) yes . . . C(10) C(11) C(12) 120.08(13) yes . . . C(11) C(12) C(13) 120.32(13) yes . . . C(12) C(13) C(14) 120.17(13) yes . . . C(9) C(14) C(13) 120.62(13) yes . . . S(3) C(15) C(16) 123.40(14) yes . . . S(3) C(15) C(20) 118.90(15) yes . . . C(16) C(15) C(20) 117.68(18) yes . . . C(15) C(16) C(17) 120.37(18) yes . . . C(16) C(17) C(18) 121.31(18) yes . . . C(17) C(18) C(19) 119.3(2) yes . . . C(18) C(19) C(20) 120.1(2) yes . . . C(15) C(20) C(19) 121.2(2) yes . . . S(2) C(21) C(22) 119.17(12) yes . . . S(2) C(21) C(26) 119.82(11) yes . . . C(22) C(21) C(26) 120.56(15) yes . . . C(21) C(22) C(23) 118.60(15) yes . . . C(22) C(23) C(24) 122.00(16) yes . . . C(23) C(24) C(25) 118.69(16) yes . . . C(23) C(24) C(27) 120.44(17) yes . . . C(25) C(24) C(27) 120.87(16) yes . . . C(24) C(25) C(26) 120.17(15) yes . . . C(21) C(26) C(25) 119.97(14) yes . . . S(1) C(28) C(29) 118.33(10) yes . . . S(1) C(28) C(33) 120.37(9) yes . . . C(29) C(28) C(33) 121.30(12) yes . . . C(28) C(29) C(30) 118.63(12) yes . . . C(29) C(30) C(31) 121.05(13) yes . . . C(30) C(31) C(32) 118.68(13) yes . . . C(30) C(31) C(34) 120.55(13) yes . . . C(32) C(31) C(34) 120.72(13) yes . . . C(31) C(32) C(33) 121.25(13) yes . . . C(28) C(33) C(32) 119.06(12) yes . . . O(3) C(35) C(2) 113.06(12) yes . . . C(35) O(3) H(3) 108.8 no . . . N(1) C(1) H(1) 125.6 no . . . C(2) C(1) H(1) 125.5 no . . . C(4) C(5) H(7) 106.2 no . . . C(6) C(5) H(7) 106.2 no . . . C(9) C(5) H(7) 106.2 no . . . S(3) C(6) H(8) 105.7 no . . . C(5) C(6) H(8) 105.8 no . . . C(7) C(6) H(8) 105.7 no . . . N(2) C(7) H(2) 108.7 no . . . N(2) C(7) H(4) 108.8 no . . . C(6) C(7) H(2) 108.7 no . . . C(6) C(7) H(4) 108.8 no . . . H(2) C(7) H(4) 109.5 no . . . N(2) C(8) H(5) 108.8 no . . . N(2) C(8) H(6) 109.1 no . . . C(3) C(8) H(5) 108.9 no . . . C(3) C(8) H(6) 109.1 no . . . H(5) C(8) H(6) 109.5 no . . . C(9) C(10) H(9) 119.8 no . . . C(11) C(10) H(9) 119.8 no . . . C(10) C(11) H(10) 120.0 no . . . C(12) C(11) H(10) 119.9 no . . . C(11) C(12) H(11) 119.8 no . . . C(13) C(12) H(11) 119.8 no . . . C(12) C(13) H(12) 119.9 no . . . C(14) C(13) H(12) 120.0 no . . . C(9) C(14) H(13) 119.7 no . . . C(13) C(14) H(13) 119.7 no . . . C(15) C(16) H(14) 119.9 no . . . C(17) C(16) H(14) 119.8 no . . . C(16) C(17) H(15) 119.4 no . . . C(18) C(17) H(15) 119.3 no . . . C(17) C(18) H(16) 120.4 no . . . C(19) C(18) H(16) 120.2 no . . . C(18) C(19) H(17) 120.0 no . . . C(20) C(19) H(17) 119.9 no . . . C(15) C(20) H(18) 119.6 no . . . C(19) C(20) H(18) 119.3 no . . . C(21) C(22) H(19) 120.7 no . . . C(23) C(22) H(19) 120.7 no . . . C(22) C(23) H(20) 118.9 no . . . C(24) C(23) H(20) 119.1 no . . . C(24) C(25) H(21) 119.9 no . . . C(26) C(25) H(21) 119.9 no . . . C(21) C(26) H(22) 120.0 no . . . C(25) C(26) H(22) 120.0 no . . . C(24) C(27) H(23) 109.4 no . . . C(24) C(27) H(24) 109.5 no . . . C(24) C(27) H(25) 109.5 no . . . H(23) C(27) H(24) 109.5 no . . . H(23) C(27) H(25) 109.5 no . . . H(24) C(27) H(25) 109.5 no . . . C(28) C(29) H(26) 120.6 no . . . C(30) C(29) H(26) 120.7 no . . . C(29) C(30) H(27) 119.5 no . . . C(31) C(30) H(27) 119.5 no . . . C(31) C(32) H(28) 119.3 no . . . C(33) C(32) H(28) 119.4 no . . . C(28) C(33) H(29) 120.5 no . . . C(32) C(33) H(29) 120.4 no . . . C(31) C(34) H(30) 109.5 no . . . C(31) C(34) H(31) 109.5 no . . . C(31) C(34) H(32) 109.4 no . . . H(30) C(34) H(31) 109.5 no . . . H(30) C(34) H(32) 109.5 no . . . H(31) C(34) H(32) 109.5 no . . . O(3) C(35) H(33) 108.5 no . . . O(3) C(35) H(34) 108.7 no . . . C(2) C(35) H(33) 108.4 no . . . C(2) C(35) H(34) 108.6 no . . . H(33) C(35) H(34) 109.5 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 O(4) S(1) N(1) C(1) -20.63(11) ? . . . . O(4) S(1) N(1) C(4) -177.22(10) ? . . . . O(4) S(1) C(28) C(29) -112.76(10) ? . . . . O(4) S(1) C(28) C(33) 66.90(12) ? . . . . O(5) S(1) N(1) C(1) -149.37(10) ? . . . . O(5) S(1) N(1) C(4) 54.04(12) ? . . . . O(5) S(1) C(28) C(29) 19.72(12) ? . . . . O(5) S(1) C(28) C(33) -160.62(10) ? . . . . N(1) S(1) C(28) C(29) 135.61(10) ? . . . . N(1) S(1) C(28) C(33) -44.73(11) ? . . . . C(28) S(1) N(1) C(1) 94.45(10) ? . . . . C(28) S(1) N(1) C(4) -62.14(11) ? . . . . O(1) S(2) N(2) C(7) -167.90(10) ? . . . . O(1) S(2) N(2) C(8) 55.52(11) ? . . . . O(1) S(2) C(21) C(22) 169.50(12) ? . . . . O(1) S(2) C(21) C(26) -18.12(14) ? . . . . O(2) S(2) N(2) C(7) -38.59(12) ? . . . . O(2) S(2) N(2) C(8) -175.16(10) ? . . . . O(2) S(2) C(21) C(22) 37.69(13) ? . . . . O(2) S(2) C(21) C(26) -149.93(11) ? . . . . N(2) S(2) C(21) C(22) -77.01(12) ? . . . . N(2) S(2) C(21) C(26) 95.37(12) ? . . . . C(21) S(2) N(2) C(7) 77.54(11) ? . . . . C(21) S(2) N(2) C(8) -59.04(11) ? . . . . C(6) S(3) C(15) C(16) -101.83(15) ? . . . . C(6) S(3) C(15) C(20) 79.55(18) ? . . . . C(15) S(3) C(6) C(5) 80.86(10) ? . . . . C(15) S(3) C(6) C(7) -146.87(9) ? . . . . S(1) N(1) C(1) C(2) -163.03(9) ? . . . . S(1) N(1) C(4) C(3) 159.99(9) ? . . . . S(1) N(1) C(4) C(5) -23.33(17) ? . . . . C(1) N(1) C(4) C(3) 1.09(14) ? . . . . C(1) N(1) C(4) C(5) 177.77(11) ? . . . . C(4) N(1) C(1) C(2) -2.26(14) ? . . . . S(2) N(2) C(7) C(6) 141.71(10) ? . . . . S(2) N(2) C(8) C(3) -141.07(10) ? . . . . C(7) N(2) C(8) C(3) 79.74(14) ? . . . . C(8) N(2) C(7) C(6) -81.15(14) ? . . . . N(1) C(1) C(2) C(3) 2.46(15) ? . . . . N(1) C(1) C(2) C(35) -175.08(13) ? . . . . C(1) C(2) C(3) C(4) -1.80(15) ? . . . . C(1) C(2) C(3) C(8) 177.73(13) ? . . . . C(1) C(2) C(35) O(3) 115.51(16) ? . . . . C(3) C(2) C(35) O(3) -61.6(2) ? . . . . C(35) C(2) C(3) C(4) 175.76(13) ? . . . . C(35) C(2) C(3) C(8) -4.7(2) ? . . . . C(2) C(3) C(4) N(1) 0.41(14) ? . . . . C(2) C(3) C(4) C(5) -175.92(12) ? . . . . C(2) C(3) C(8) N(2) 125.96(13) ? . . . . C(4) C(3) C(8) N(2) -54.59(19) ? . . . . C(8) C(3) C(4) N(1) -179.11(12) ? . . . . C(8) C(3) C(4) C(5) 4.6(2) ? . . . . N(1) C(4) C(5) C(6) -135.87(12) ? . . . . N(1) C(4) C(5) C(9) 97.05(14) ? . . . . C(3) C(4) C(5) C(6) 39.92(19) ? . . . . C(3) C(4) C(5) C(9) -87.16(16) ? . . . . C(4) C(5) C(6) S(3) 67.02(12) ? . . . . C(4) C(5) C(6) C(7) -60.52(15) ? . . . . C(4) C(5) C(9) C(10) 15.10(17) ? . . . . C(4) C(5) C(9) C(14) -164.52(11) ? . . . . C(6) C(5) C(9) C(10) -113.36(13) ? . . . . C(6) C(5) C(9) C(14) 67.01(14) ? . . . . C(9) C(5) C(6) S(3) -163.48(8) ? . . . . C(9) C(5) C(6) C(7) 68.98(14) ? . . . . S(3) C(6) C(7) N(2) -56.16(12) ? . . . . C(5) C(6) C(7) N(2) 72.51(15) ? . . . . C(5) C(9) C(10) C(11) -178.82(12) ? . . . . C(5) C(9) C(14) C(13) 179.94(11) ? . . . . C(10) C(9) C(14) C(13) 0.29(19) ? . . . . C(14) C(9) C(10) C(11) 0.80(19) ? . . . . C(9) C(10) C(11) C(12) -1.3(2) ? . . . . C(10) C(11) C(12) C(13) 0.8(2) ? . . . . C(11) C(12) C(13) C(14) 0.3(2) ? . . . . C(12) C(13) C(14) C(9) -0.9(2) ? . . . . S(3) C(15) C(16) C(17) -179.74(14) ? . . . . S(3) C(15) C(20) C(19) -179.3(2) ? . . . . C(16) C(15) C(20) C(19) 2.0(3) ? . . . . C(20) C(15) C(16) C(17) -1.1(2) ? . . . . C(15) C(16) C(17) C(18) 0.5(3) ? . . . . C(16) C(17) C(18) C(19) -0.6(3) ? . . . . C(17) C(18) C(19) C(20) 1.5(4) ? . . . . C(18) C(19) C(20) C(15) -2.2(4) ? . . . . S(2) C(21) C(22) C(23) 172.63(13) ? . . . . S(2) C(21) C(26) C(25) -172.99(13) ? . . . . C(22) C(21) C(26) C(25) -0.7(2) ? . . . . C(26) C(21) C(22) C(23) 0.3(2) ? . . . . C(21) C(22) C(23) C(24) -0.5(2) ? . . . . C(22) C(23) C(24) C(25) 1.0(2) ? . . . . C(22) C(23) C(24) C(27) -178.72(19) ? . . . . C(23) C(24) C(25) C(26) -1.4(2) ? . . . . C(27) C(24) C(25) C(26) 178.33(19) ? . . . . C(24) C(25) C(26) C(21) 1.3(2) ? . . . . S(1) C(28) C(29) C(30) 179.09(10) ? . . . . S(1) C(28) C(33) C(32) 179.87(10) ? . . . . C(29) C(28) C(33) C(32) -0.5(2) ? . . . . C(33) C(28) C(29) C(30) -0.6(2) ? . . . . C(28) C(29) C(30) C(31) 0.8(2) ? . . . . C(29) C(30) C(31) C(32) 0.1(2) ? . . . . C(29) C(30) C(31) C(34) 177.66(14) ? . . . . C(30) C(31) C(32) C(33) -1.2(2) ? . . . . C(34) C(31) C(32) C(33) -178.74(14) ? . . . . C(31) C(32) C(33) C(28) 1.4(2) ? . . . . 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(3) C(35) 3.5715(15) ? . 2_655 O(1) C(8) 3.191(2) ? . 2_655 O(2) C(10) 3.2866(17) ? . 2_655 O(2) C(11) 3.5722(18) ? . 2_655 O(2) C(32) 3.1175(19) ? . 2_655 O(2) C(33) 3.2890(18) ? . 2_655 O(3) C(25) 3.382(2) ? . 3_665 O(3) C(26) 3.415(2) ? . 2_655 O(3) C(27) 3.555(2) ? . 3_665 O(4) C(7) 3.5571(16) ? . 2_645 O(5) C(14) 3.4254(16) ? . 2_645 C(7) O(4) 3.5571(16) ? . 4_664 C(8) O(1) 3.191(2) ? . 4_564 C(10) O(2) 3.2866(19) ? . 4_564 C(11) O(2) 3.5722(19) ? . 4_564 C(12) C(29) 3.5668(19) ? . 4_664 C(14) O(5) 3.4254(16) ? . 4_664 C(20) C(23) 3.531(3) ? . 3_765 C(23) C(20) 3.531(3) ? . 3_764 C(23) C(32) 3.535(2) ? . 4_664 C(23) C(33) 3.599(2) ? . 4_664 C(25) O(3) 3.382(2) ? . 3_664 C(26) O(3) 3.415(2) ? . 4_564 C(27) O(3) 3.555(2) ? . 3_664 C(29) C(12) 3.567(2) ? . 2_645 C(32) O(2) 3.1175(18) ? . 4_564 C(32) C(23) 3.535(2) ? . 2_645 C(33) O(2) 3.2890(17) ? . 4_564 C(33) C(23) 3.599(2) ? . 2_645 C(35) S(3) 3.5715(15) ? . 4_564 S(1) H(2) 3.586 ? . 2_645 S(1) H(4) 3.447 ? . 2_645 S(1) H(25) 3.585 ? . 4_565 S(2) H(9) 3.464 ? . 2_655 S(3) H(1) 3.365 ? . 2_655 S(3) H(29) 3.232 ? . 2_655 S(3) H(33) 3.106 ? . 2_655 S(3) H(34) 3.392 ? . 2_655 O(1) H(5) 2.964 ? . 2_655 O(1) H(6) 2.656 ? . 2_655 O(1) H(9) 3.565 ? . 2_655 O(1) H(34) 3.141 ? . 2_655 O(2) H(9) 2.512 ? . 2_655 O(2) H(10) 3.098 ? . 2_655 O(2) H(28) 2.659 ? . 2_655 O(2) H(29) 3.011 ? . 2_655 O(3) H(3) 3.404 ? . 4_564 O(3) H(21) 3.221 ? . 2_655 O(3) H(21) 2.523 ? . 3_665 O(3) H(22) 2.713 ? . 2_655 O(3) H(24) 2.722 ? . 3_665 O(3) H(34) 3.108 ? . 2_655 O(4) H(2) 3.480 ? . 2_645 O(4) H(4) 2.814 ? . 2_645 O(4) H(19) 2.825 ? . 2_645 O(4) H(25) 3.021 ? . 4_565 O(4) H(28) 2.780 ? . 3_655 O(4) H(31) 2.902 ? . 3_655 O(5) H(2) 3.471 ? . 2_645 O(5) H(4) 3.484 ? . 2_645 O(5) H(8) 3.032 ? . 2_645 O(5) H(13) 3.267 ? . 2_645 O(5) H(23) 3.472 ? . 4_565 N(1) H(23) 3.235 ? . 4_565 N(1) H(25) 3.393 ? . 4_565 N(2) H(34) 3.465 ? . 2_655 C(1) H(23) 3.553 ? . 4_565 C(1) H(24) 3.428 ? . 4_565 C(1) H(25) 3.261 ? . 4_565 C(1) H(31) 3.355 ? . 3_655 C(7) H(26) 3.538 ? . 4_664 C(9) H(26) 3.113 ? . 4_664 C(10) H(26) 3.089 ? . 4_664 C(10) H(27) 3.577 ? . 4_664 C(11) H(16) 3.317 ? . 2_644 C(11) H(26) 2.988 ? . 4_664 C(11) H(27) 2.952 ? . 4_664 C(12) H(16) 3.127 ? . 2_644 C(12) H(16) 2.961 ? . 3_754 C(12) H(26) 2.879 ? . 4_664 C(12) H(27) 3.331 ? . 4_664 C(13) H(11) 3.133 ? . 2_645 C(13) H(13) 3.403 ? . 4_664 C(13) H(15) 3.383 ? . 3_754 C(13) H(16) 3.017 ? . 3_754 C(13) H(26) 2.884 ? . 4_664 C(14) H(11) 3.433 ? . 2_645 C(14) H(12) 3.333 ? . 2_645 C(14) H(26) 3.003 ? . 4_664 C(16) H(30) 3.232 ? . 4_665 C(17) H(11) 3.195 ? . 4_665 C(17) H(12) 3.514 ? . 2_645 C(17) H(12) 3.221 ? . 3_755 C(17) H(13) 3.336 ? . 2_645 C(17) H(30) 3.167 ? . 4_665 C(18) H(10) 3.135 ? . 4_665 C(18) H(11) 3.174 ? . 3_755 C(18) H(11) 3.008 ? . 4_665 C(18) H(12) 3.325 ? . 3_755 C(18) H(15) 3.448 ? . 4_664 C(18) H(27) 3.543 ? . 3_755 C(18) H(30) 3.540 ? . 4_665 C(19) H(10) 3.521 ? . 4_665 C(19) H(15) 3.275 ? . 4_664 C(19) H(20) 3.589 ? . 3_765 C(20) H(20) 3.083 ? . 3_765 C(22) H(17) 3.332 ? . 3_764 C(22) H(18) 3.428 ? . 3_764 C(23) H(17) 3.189 ? . 3_764 C(23) H(18) 2.853 ? . 3_764 C(24) H(3) 3.217 ? . 3_664 C(24) H(33) 3.538 ? . 3_664 C(25) H(3) 2.566 ? . 3_664 C(25) H(33) 3.297 ? . 3_664 C(26) H(3) 3.318 ? . 4_564 C(27) H(1) 3.540 ? . 2_654 C(27) H(3) 3.101 ? . 3_664 C(27) H(31) 3.360 ? . 4_664 C(27) H(33) 2.946 ? . 3_664 C(28) H(2) 3.537 ? . 2_645 C(28) H(19) 3.460 ? . 2_645 C(28) H(20) 3.455 ? . 2_645 C(29) H(2) 3.109 ? . 2_645 C(30) H(16) 3.442 ? . 3_754 C(31) H(20) 3.307 ? . 2_645 C(31) H(25) 3.327 ? . 2_645 C(32) H(20) 2.773 ? . 2_645 C(32) H(25) 3.362 ? . 2_645 C(33) H(20) 2.851 ? . 2_645 C(34) H(1) 3.346 ? . 3_654 C(34) H(17) 3.571 ? . 3_754 C(34) H(25) 3.139 ? . 2_645 C(35) H(21) 2.996 ? . 3_665 C(35) H(23) 3.526 ? . 3_665 C(35) H(24) 2.920 ? . 3_665 H(1) S(3) 3.365 ? . 4_564 H(1) C(27) 3.540 ? . 4_565 H(1) C(34) 3.346 ? . 3_655 H(1) H(24) 3.405 ? . 4_565 H(1) H(25) 2.993 ? . 4_565 H(1) H(31) 2.495 ? . 3_655 H(1) H(32) 3.569 ? . 3_655 H(2) S(1) 3.586 ? . 4_664 H(2) O(4) 3.480 ? . 4_664 H(2) O(5) 3.471 ? . 4_664 H(2) C(28) 3.537 ? . 4_664 H(2) C(29) 3.109 ? . 4_664 H(2) H(26) 2.706 ? . 4_664 H(3) O(3) 3.404 ? . 2_655 H(3) C(24) 3.217 ? . 3_665 H(3) C(25) 2.566 ? . 3_665 H(3) C(26) 3.318 ? . 2_655 H(3) C(27) 3.101 ? . 3_665 H(3) H(5) 3.468 ? . 2_655 H(3) H(21) 3.490 ? . 2_655 H(3) H(21) 1.720 ? . 3_665 H(3) H(22) 2.467 ? . 2_655 H(3) H(23) 3.471 ? . 3_665 H(3) H(24) 2.371 ? . 3_665 H(3) H(34) 3.080 ? . 2_655 H(4) S(1) 3.447 ? . 4_664 H(4) O(4) 2.814 ? . 4_664 H(4) O(5) 3.484 ? . 4_664 H(4) H(28) 2.880 ? . 2_655 H(4) H(29) 3.553 ? . 2_655 H(5) O(1) 2.964 ? . 4_564 H(5) H(3) 3.468 ? . 4_564 H(6) O(1) 2.656 ? . 4_564 H(8) O(5) 3.032 ? . 4_664 H(9) S(2) 3.464 ? . 4_564 H(9) O(1) 3.565 ? . 4_564 H(9) O(2) 2.512 ? . 4_564 H(10) O(2) 3.098 ? . 4_564 H(10) C(18) 3.135 ? . 2_644 H(10) C(19) 3.521 ? . 2_644 H(10) H(16) 2.868 ? . 2_644 H(10) H(17) 3.565 ? . 2_644 H(10) H(26) 3.537 ? . 4_664 H(10) H(27) 2.800 ? . 4_664 H(11) C(13) 3.133 ? . 4_664 H(11) C(14) 3.433 ? . 4_664 H(11) C(17) 3.195 ? . 2_644 H(11) C(18) 3.008 ? . 2_644 H(11) C(18) 3.174 ? . 3_754 H(11) H(12) 2.804 ? . 4_664 H(11) H(13) 3.329 ? . 4_664 H(11) H(15) 2.842 ? . 2_644 H(11) H(15) 3.547 ? . 3_754 H(11) H(16) 2.477 ? . 2_644 H(11) H(16) 2.697 ? . 3_754 H(11) H(26) 3.370 ? . 4_664 H(11) H(27) 3.433 ? . 4_664 H(12) C(14) 3.333 ? . 4_664 H(12) C(17) 3.221 ? . 3_754 H(12) C(17) 3.514 ? . 4_664 H(12) C(18) 3.325 ? . 3_754 H(12) H(11) 2.804 ? . 2_645 H(12) H(13) 2.730 ? . 4_664 H(12) H(15) 2.571 ? . 3_754 H(12) H(15) 3.573 ? . 4_664 H(12) H(16) 2.805 ? . 3_754 H(12) H(26) 3.372 ? . 4_664 H(13) O(5) 3.267 ? . 4_664 H(13) C(13) 3.403 ? . 2_645 H(13) C(17) 3.336 ? . 4_664 H(13) H(11) 3.329 ? . 2_645 H(13) H(12) 2.730 ? . 2_645 H(13) H(15) 2.781 ? . 4_664 H(13) H(26) 3.555 ? . 4_664 H(14) H(17) 3.582 ? . 2_645 H(14) H(23) 2.841 ? . 4_565 H(14) H(30) 3.488 ? . 4_665 H(15) C(13) 3.383 ? . 3_755 H(15) C(18) 3.448 ? . 2_645 H(15) C(19) 3.275 ? . 2_645 H(15) H(11) 3.547 ? . 3_755 H(15) H(11) 2.842 ? . 4_665 H(15) H(12) 3.573 ? . 2_645 H(15) H(12) 2.571 ? . 3_755 H(15) H(13) 2.781 ? . 2_645 H(15) H(17) 3.305 ? . 2_645 H(15) H(30) 3.396 ? . 4_665 H(16) C(11) 3.317 ? . 4_665 H(16) C(12) 2.961 ? . 3_755 H(16) C(12) 3.127 ? . 4_665 H(16) C(13) 3.017 ? . 3_755 H(16) C(30) 3.442 ? . 3_755 H(16) H(10) 2.868 ? . 4_665 H(16) H(11) 2.697 ? . 3_755 H(16) H(11) 2.477 ? . 4_665 H(16) H(12) 2.805 ? . 3_755 H(16) H(27) 2.804 ? . 3_755 H(17) C(22) 3.332 ? . 3_765 H(17) C(23) 3.189 ? . 3_765 H(17) C(34) 3.571 ? . 3_755 H(17) H(10) 3.565 ? . 4_665 H(17) H(14) 3.582 ? . 4_664 H(17) H(15) 3.305 ? . 4_664 H(17) H(19) 3.540 ? . 3_765 H(17) H(20) 3.299 ? . 3_765 H(17) H(27) 3.304 ? . 3_755 H(17) H(30) 3.376 ? . 3_755 H(17) H(32) 2.932 ? . 3_755 H(18) C(22) 3.428 ? . 3_765 H(18) C(23) 2.853 ? . 3_765 H(18) H(19) 3.363 ? . 3_765 H(18) H(20) 2.261 ? . 3_765 H(18) H(29) 3.249 ? . 2_655 H(19) O(4) 2.825 ? . 4_664 H(19) C(28) 3.460 ? . 4_664 H(19) H(17) 3.540 ? . 3_764 H(19) H(18) 3.363 ? . 3_764 H(19) H(28) 3.549 ? . 2_655 H(20) C(19) 3.589 ? . 3_764 H(20) C(20) 3.083 ? . 3_764 H(20) C(28) 3.455 ? . 4_664 H(20) C(31) 3.307 ? . 4_664 H(20) C(32) 2.773 ? . 4_664 H(20) C(33) 2.851 ? . 4_664 H(20) H(17) 3.299 ? . 3_764 H(20) H(18) 2.261 ? . 3_764 H(20) H(28) 2.952 ? . 4_664 H(20) H(29) 3.062 ? . 4_664 H(21) O(3) 2.523 ? . 3_664 H(21) O(3) 3.221 ? . 4_564 H(21) C(35) 2.996 ? . 3_664 H(21) H(3) 1.720 ? . 3_664 H(21) H(3) 3.490 ? . 4_564 H(21) H(22) 3.298 ? . 4_564 H(21) H(24) 3.383 ? . 2_655 H(21) H(33) 2.585 ? . 3_664 H(22) O(3) 2.713 ? . 4_564 H(22) H(3) 2.467 ? . 4_564 H(22) H(21) 3.298 ? . 2_655 H(22) H(24) 3.095 ? . 2_655 H(23) O(5) 3.472 ? . 2_654 H(23) N(1) 3.235 ? . 2_654 H(23) C(1) 3.553 ? . 2_654 H(23) C(35) 3.526 ? . 3_664 H(23) H(3) 3.471 ? . 3_664 H(23) H(14) 2.841 ? . 2_654 H(23) H(33) 2.722 ? . 3_664 H(24) O(3) 2.722 ? . 3_664 H(24) C(1) 3.428 ? . 2_654 H(24) C(35) 2.920 ? . 3_664 H(24) H(1) 3.405 ? . 2_654 H(24) H(3) 2.371 ? . 3_664 H(24) H(21) 3.383 ? . 4_564 H(24) H(22) 3.095 ? . 4_564 H(24) H(31) 3.499 ? . 4_664 H(24) H(33) 2.446 ? . 3_664 H(24) H(34) 3.129 ? . 3_664 H(25) S(1) 3.585 ? . 2_654 H(25) O(4) 3.021 ? . 2_654 H(25) N(1) 3.393 ? . 2_654 H(25) C(1) 3.261 ? . 2_654 H(25) C(31) 3.327 ? . 4_664 H(25) C(32) 3.362 ? . 4_664 H(25) C(34) 3.139 ? . 4_664 H(25) H(1) 2.993 ? . 2_654 H(25) H(28) 3.162 ? . 4_664 H(25) H(31) 2.487 ? . 4_664 H(25) H(32) 3.300 ? . 4_664 H(26) C(7) 3.538 ? . 2_645 H(26) C(9) 3.113 ? . 2_645 H(26) C(10) 3.089 ? . 2_645 H(26) C(11) 2.988 ? . 2_645 H(26) C(12) 2.879 ? . 2_645 H(26) C(13) 2.884 ? . 2_645 H(26) C(14) 3.003 ? . 2_645 H(26) H(2) 2.706 ? . 2_645 H(26) H(10) 3.537 ? . 2_645 H(26) H(11) 3.370 ? . 2_645 H(26) H(12) 3.372 ? . 2_645 H(26) H(13) 3.555 ? . 2_645 H(27) C(10) 3.577 ? . 2_645 H(27) C(11) 2.952 ? . 2_645 H(27) C(12) 3.331 ? . 2_645 H(27) C(18) 3.543 ? . 3_754 H(27) H(10) 2.800 ? . 2_645 H(27) H(11) 3.433 ? . 2_645 H(27) H(16) 2.804 ? . 3_754 H(27) H(17) 3.304 ? . 3_754 H(28) O(2) 2.659 ? . 4_564 H(28) O(4) 2.780 ? . 3_654 H(28) H(4) 2.880 ? . 4_564 H(28) H(19) 3.549 ? . 4_564 H(28) H(20) 2.952 ? . 2_645 H(28) H(25) 3.162 ? . 2_645 H(29) S(3) 3.232 ? . 4_564 H(29) O(2) 3.011 ? . 4_564 H(29) H(4) 3.553 ? . 4_564 H(29) H(18) 3.249 ? . 4_564 H(29) H(20) 3.062 ? . 2_645 H(30) C(16) 3.232 ? . 2_644 H(30) C(17) 3.167 ? . 2_644 H(30) C(18) 3.540 ? . 2_644 H(30) H(14) 3.488 ? . 2_644 H(30) H(15) 3.396 ? . 2_644 H(30) H(17) 3.376 ? . 3_754 H(31) O(4) 2.902 ? . 3_654 H(31) C(1) 3.355 ? . 3_654 H(31) C(27) 3.360 ? . 2_645 H(31) H(1) 2.495 ? . 3_654 H(31) H(24) 3.499 ? . 2_645 H(31) H(25) 2.487 ? . 2_645 H(32) H(1) 3.569 ? . 3_654 H(32) H(17) 2.932 ? . 3_754 H(32) H(25) 3.300 ? . 2_645 H(33) S(3) 3.106 ? . 4_564 H(33) C(24) 3.538 ? . 3_665 H(33) C(25) 3.297 ? . 3_665 H(33) C(27) 2.946 ? . 3_665 H(33) H(21) 2.585 ? . 3_665 H(33) H(23) 2.722 ? . 3_665 H(33) H(24) 2.446 ? . 3_665 H(34) S(3) 3.392 ? . 4_564 H(34) O(1) 3.141 ? . 4_564 H(34) O(3) 3.108 ? . 4_564 H(34) N(2) 3.465 ? . 4_564 H(34) H(3) 3.080 ? . 4_564 H(34) H(24) 3.129 ? . 3_665 #============================================================================== # 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 #==============================================================================