data_global _audit_creation_date 2015-09-29 _audit_creation_method 'by CrystalStructure 4.1' _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 'Takamitsu Hosoya' _publ_contact_author_email 'thosoya.cb@tmd.ac.jp' _publ_contact_author_fax '81(3)52808117' _publ_contact_author_phone '81(3)52808117' _publ_contact_letter ; Laboratory of Chemical Bioscience, Institute of Biomaterials and Bioengineering, Tokyo Medical and Dental University, 2-3-10 Kanda-Surugadai, Chiyoda-ku, Tokyo 101-0062 (Japan) ; _publ_requested_journal ‘J. Am. Chem. Soc’ _publ_requested_category 'CO' _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 (2014). CrystalStructure. Version 4.1. Rigaku Corporation, Tokyo, Japan. Altomare, A., Cascarano, G., Giacovazzo, C. and Guagliardi, A. (1993). J. Appl. Cryst. 26, 343-350. SIR92 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_sulfanylaniline-4p #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C28 H26 N O3 S' _chemical_formula_moiety 'C28 H26 N O3 S' _chemical_formula_weight 456.58 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'P 1 21/n 1' _space_group_name_Hall '-P 2yn' _space_group_IT_number 14 loop_ _symmetry_equiv_pos_site_id _space_group_symop_operation_xyz 1 '+X,+Y,+Z' 2 '1/2-X,1/2+Y,1/2-Z' 3 '-X,-Y,-Z' 4 '1/2+X,1/2-Y,1/2+Z' #------------------------------------------------------------------------------ _cell_length_a 14.4735(7) _cell_length_b 9.4794(4) _cell_length_c 17.0411(8) _cell_angle_alpha 90.0000 _cell_angle_beta 98.528(7) _cell_angle_gamma 90.0000 _cell_volume 2312.20(19) _cell_formula_units_Z 4 _cell_measurement_reflns_used 18834 _cell_measurement_theta_min 3.09 _cell_measurement_theta_max 68.19 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.311 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 964.00 _exptl_absorpt_coefficient_mu 1.486 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.566 _exptl_absorpt_correction_T_max 0.862 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54187 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 26007 _diffrn_reflns_av_R_equivalents 0.0468 _diffrn_reflns_theta_max 68.210 _diffrn_reflns_theta_min 3.744 _diffrn_reflns_theta_full 68.210 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.000 _diffrn_reflns_Laue_measured_fraction_full 0.000 _diffrn_reflns_point_group_measured_fraction_max 0.000 _diffrn_reflns_point_group_measured_fraction_full 0.000 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _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 4232 _reflns_number_gt 3662 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_all 0.0794 _refine_ls_R_factor_gt 0.0683 _refine_ls_wR_factor_ref 0.2149 _refine_ls_wR_factor_gt 0.2043 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment mixed _refine_ls_number_reflns 4232 _refine_ls_number_parameters 305 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1450P)^2^+2.0656P] 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 0.40 _refine_diff_density_min -0.69 _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' 0.0181 0.0091 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.0000 0.0000 ; International Tables for Crystallography (Vol. C, Table 6.1.1.4) ; 'N' 'N' 0.0311 0.0180 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'O' 'O' 0.0492 0.0322 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'S' 'S' 0.3331 0.5567 ; International Tables for Crystallography (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_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.22537(5) 0.32208(8) 0.75062(4) 0.0312(3) Uani 1 4 d . . . O1 O 0.19563(15) 0.1106(2) 0.62599(13) 0.0352(5) Uani 1 4 d . . . O2 O 0.0893(2) 0.6398(4) 0.1717(2) 0.0720(9) Uani 1 4 d . . . O3 O 0.83734(16) 0.5780(3) 0.91829(15) 0.0454(6) Uani 1 4 d . . . N1 N 0.42101(19) 0.4293(3) 0.75829(17) 0.0357(6) Uani 1 4 d . . . C1 C 0.3094(2) 0.2636(3) 0.69275(18) 0.0313(7) Uani 1 4 d . . . C2 C 0.2862(2) 0.1583(3) 0.63428(18) 0.0322(7) Uani 1 4 d . . . C3 C 0.3514(2) 0.1090(4) 0.58941(19) 0.0358(7) Uani 1 4 d . . . C4 C 0.4399(2) 0.1678(4) 0.6012(2) 0.0375(8) Uani 1 4 d . . . C5 C 0.4644(2) 0.2726(4) 0.65605(19) 0.0366(7) Uani 1 4 d . . . C6 C 0.4007(2) 0.3200(3) 0.70367(19) 0.0326(7) Uani 1 4 d . . . C7 C 0.1554(2) 0.4391(3) 0.68432(19) 0.0312(7) Uani 1 4 d . . . C8 C 0.1874(2) 0.5066(4) 0.62135(19) 0.0363(7) Uani 1 4 d . . . C9 C 0.1289(2) 0.5964(4) 0.5726(2) 0.0393(8) Uani 1 4 d . . . C10 C 0.0375(2) 0.6218(4) 0.5849(2) 0.0357(7) Uani 1 4 d . . . C11 C 0.0077(2) 0.5550(3) 0.6489(2) 0.0357(7) Uani 1 4 d . . . C12 C 0.0647(2) 0.4657(3) 0.69848(19) 0.0335(7) Uani 1 4 d . . . C13 C -0.0270(3) 0.7162(4) 0.5305(2) 0.0445(9) Uani 1 4 d . . . C14 C 0.1683(3) 0.0092(4) 0.5647(2) 0.0400(8) Uani 1 4 d . . . C15 C 0.5075(2) 0.4811(3) 0.79147(18) 0.0322(7) Uani 1 4 d . . . C16 C 0.5120(2) 0.6180(3) 0.82250(19) 0.0330(7) Uani 1 4 d . . . C17 C 0.5957(2) 0.6762(4) 0.85563(19) 0.0341(7) Uani 1 4 d . . . C18 C 0.6796(2) 0.5988(4) 0.85994(18) 0.0320(7) Uani 1 4 d . . . C19 C 0.6739(2) 0.4599(4) 0.83316(19) 0.0344(7) Uani 1 4 d . . . C20 C 0.5904(2) 0.4009(4) 0.79943(19) 0.0354(7) Uani 1 4 d . . . C21 C 0.7709(2) 0.6577(4) 0.89567(19) 0.0363(8) Uani 1 4 d . . . C22 C 0.7840(2) 0.8135(4) 0.9051(2) 0.0382(8) Uani 1 4 d . . . C23 C 0.7452(2) 0.9091(4) 0.8480(2) 0.0410(8) Uani 1 4 d . . . C24 C 0.7622(3) 1.0516(4) 0.8583(3) 0.0515(10) Uani 1 4 d . . . C25 C 0.8151(3) 1.1016(5) 0.9257(3) 0.0618(12) Uani 1 4 d . . . C26 C 0.8555(3) 1.0078(5) 0.9825(3) 0.0602(12) Uani 1 4 d . . . C27 C 0.8408(3) 0.8639(5) 0.9726(2) 0.0493(10) Uani 1 4 d . . . C28 C 0.0117(3) 0.7126(6) 0.1288(3) 0.0679(13) Uani 1 4 d . . . H1 H 0.375(3) 0.474(4) 0.769(2) 0.049(12) Uiso 1 4 d . . . H3 H 0.33591 0.03636 0.55132 0.0429 Uiso 1 4 calc R . . H4 H 0.48503 0.13475 0.57044 0.0450 Uiso 1 4 calc R . . H5 H 0.52519 0.3127 0.66147 0.0440 Uiso 1 4 calc R . . H8 H 0.24951 0.49117 0.61153 0.0435 Uiso 1 4 calc R . . H9 H 0.15189 0.64187 0.52975 0.0472 Uiso 1 4 calc R . . H11 H -0.05424 0.57121 0.65911 0.0428 Uiso 1 4 calc R . . H12 H 0.04216 0.42247 0.74221 0.0402 Uiso 1 4 calc R . . H13A H -0.01087 0.81509 0.54246 0.0534 Uiso 1 4 calc R . . H13B H -0.09174 0.69905 0.53846 0.0534 Uiso 1 4 calc R . . H13C H -0.0203 0.69588 0.47524 0.0534 Uiso 1 4 calc R . . H14A H 0.20669 -0.07583 0.57501 0.0480 Uiso 1 4 calc R . . H14B H 0.17716 0.04927 0.51332 0.0480 Uiso 1 4 calc R . . H14C H 0.10236 -0.01522 0.56377 0.0480 Uiso 1 4 calc R . . H16 H 0.45625 0.67164 0.82062 0.0396 Uiso 1 4 calc R . . H17 H 0.5971 0.76967 0.87588 0.0409 Uiso 1 4 calc R . . H19 H 0.72904 0.40428 0.83829 0.0413 Uiso 1 4 calc R . . H20 H 0.58866 0.30594 0.78149 0.0424 Uiso 1 4 calc R . . H23 H 0.70675 0.87627 0.8015 0.0492 Uiso 1 4 calc R . . H24 H 0.73679 1.11584 0.818 0.0618 Uiso 1 4 calc R . . H25 H 0.82389 1.20018 0.93329 0.0742 Uiso 1 4 calc R . . H26 H 0.89359 1.04208 1.0288 0.0722 Uiso 1 4 calc R . . H27 H 0.86938 0.79982 1.01167 0.0591 Uiso 1 4 calc R . . H28A H 0.02496 0.73524 0.07547 0.0814 Uiso 1 4 calc R . . H28B H 0.00067 0.8 0.15671 0.0814 Uiso 1 4 calc R . . H28C H -0.04402 0.6527 0.1247 0.0814 Uiso 1 4 calc 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 S1 0.0263(4) 0.0345(5) 0.0314(4) 0.0001(3) -0.0001(3) -0.0017(3) O1 0.0301(11) 0.0373(13) 0.0362(12) -0.0018(10) -0.0022(9) -0.0070(10) O2 0.0605(19) 0.078(2) 0.073(2) 0.0053(17) -0.0039(16) 0.0026(18) O3 0.0301(12) 0.0532(16) 0.0489(14) 0.0018(11) -0.0071(10) 0.0059(12) N1 0.0238(13) 0.0363(16) 0.0456(16) 0.0010(12) 0.0011(11) -0.0043(13) C1 0.0278(15) 0.0315(17) 0.0333(16) 0.0036(13) 0.0007(12) 0.0019(13) C2 0.0280(15) 0.0340(17) 0.0329(16) 0.0040(13) -0.0010(12) 0.0036(13) C3 0.0397(18) 0.0351(18) 0.0312(16) 0.0062(14) 0.0008(13) -0.0014(14) C4 0.0323(17) 0.043(2) 0.0376(17) 0.0081(14) 0.0065(14) 0.0023(14) C5 0.0264(16) 0.0408(19) 0.0409(17) 0.0011(14) -0.0010(13) 0.0054(15) C6 0.0290(16) 0.0334(17) 0.0329(16) 0.0018(13) -0.0032(12) 0.0035(13) C7 0.0263(15) 0.0269(16) 0.0378(16) 0.0001(12) -0.0037(12) -0.0047(13) C8 0.0287(16) 0.0395(19) 0.0399(17) 0.0012(14) 0.0030(13) 0.0009(14) C9 0.0392(18) 0.0379(19) 0.0405(18) 0.0039(15) 0.0045(14) 0.0046(15) C10 0.0347(17) 0.0314(17) 0.0378(17) 0.0031(14) -0.0046(13) -0.0057(14) C11 0.0277(15) 0.0311(17) 0.0472(19) 0.0014(13) 0.0021(13) -0.0070(14) C12 0.0294(15) 0.0314(17) 0.0394(17) -0.0019(13) 0.0044(13) -0.0023(14) C13 0.0403(19) 0.040(2) 0.050(2) 0.0063(16) -0.0044(16) -0.0004(17) C14 0.0413(19) 0.0370(19) 0.0386(17) -0.0010(15) -0.0040(14) -0.0090(15) C15 0.0270(15) 0.0329(17) 0.0347(16) -0.0011(13) -0.0022(12) 0.0065(13) C16 0.0262(15) 0.0331(17) 0.0388(17) 0.0027(13) 0.0017(13) 0.0040(14) C17 0.0332(16) 0.0325(18) 0.0353(16) -0.0025(13) 0.0008(13) 0.0014(13) C18 0.0273(16) 0.0373(18) 0.0302(15) -0.0003(13) 0.0003(12) 0.0066(13) C19 0.0281(16) 0.0380(19) 0.0358(16) 0.0047(14) 0.0002(13) 0.0073(14) C20 0.0308(16) 0.0337(18) 0.0393(17) 0.0023(14) -0.0024(13) 0.0044(14) C21 0.0281(16) 0.049(2) 0.0308(16) -0.0020(14) 0.0019(13) 0.0052(14) C22 0.0250(15) 0.051(2) 0.0388(18) -0.0070(14) 0.0053(13) -0.0071(15) C23 0.0341(17) 0.046(2) 0.0433(19) -0.0061(15) 0.0056(14) -0.0014(16) C24 0.047(2) 0.042(2) 0.066(3) -0.0078(17) 0.0082(18) -0.0041(19) C25 0.057(3) 0.047(2) 0.084(3) -0.009(2) 0.017(2) -0.016(2) C26 0.044(2) 0.076(3) 0.059(2) -0.020(2) 0.0049(19) -0.032(2) C27 0.0358(19) 0.069(3) 0.042(2) -0.0069(18) 0.0015(15) -0.0122(19) C28 0.056(3) 0.084(3) 0.061(3) 0.005(2) 0.003(2) 0.017(2) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.1 (Rigaku, 2014)' _computing_molecular_graphics 'CrystalStructure 4.1' #============================================================================== # 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 S1 C1 1.764(3) yes . . S1 C7 1.787(3) yes . . O1 C2 1.373(4) yes . . O1 C14 1.431(4) yes . . O2 C28 1.424(6) yes . . O3 C21 1.239(4) yes . . N1 C6 1.395(4) yes . . N1 C15 1.385(4) yes . . C1 C2 1.416(4) yes . . C1 C6 1.412(4) yes . . C2 C3 1.382(5) yes . . C3 C4 1.383(5) yes . . C4 C5 1.374(5) yes . . C5 C6 1.391(5) yes . . C7 C8 1.386(5) yes . . C7 C12 1.393(5) yes . . C8 C9 1.387(5) yes . . C9 C10 1.391(5) yes . . C10 C11 1.384(5) yes . . C10 C13 1.508(5) yes . . C11 C12 1.380(4) yes . . C15 C16 1.399(5) yes . . C15 C20 1.409(4) yes . . C16 C17 1.374(4) yes . . C17 C18 1.412(4) yes . . C18 C19 1.391(5) yes . . C18 C21 1.481(4) yes . . C19 C20 1.377(4) yes . . C21 C22 1.494(5) yes . . C22 C23 1.387(5) yes . . C22 C27 1.395(5) yes . . C23 C24 1.380(5) yes . . C24 C25 1.367(6) yes . . C25 C26 1.379(6) yes . . C26 C27 1.387(7) yes . . N1 H1 0.83(4) no . . C3 H3 0.950 no . . C4 H4 0.950 no . . C5 H5 0.950 no . . C8 H8 0.950 no . . C9 H9 0.950 no . . C11 H11 0.950 no . . C12 H12 0.950 no . . C13 H13A 0.980 no . . C13 H13B 0.980 no . . C13 H13C 0.980 no . . C14 H14A 0.980 no . . C14 H14B 0.980 no . . C14 H14C 0.980 no . . C16 H16 0.950 no . . C17 H17 0.950 no . . C19 H19 0.950 no . . C20 H20 0.950 no . . C23 H23 0.950 no . . C24 H24 0.950 no . . C25 H25 0.950 no . . C26 H26 0.950 no . . C27 H27 0.950 no . . C28 H28A 0.980 no . . C28 H28B 0.980 no . . C28 H28C 0.980 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 C1 S1 C7 102.37(15) yes . . . C2 O1 C14 116.9(3) yes . . . C6 N1 C15 128.6(3) yes . . . S1 C1 C2 120.3(2) yes . . . S1 C1 C6 121.1(2) yes . . . C2 C1 C6 118.7(3) yes . . . O1 C2 C1 115.3(3) yes . . . O1 C2 C3 123.5(3) yes . . . C1 C2 C3 121.2(3) yes . . . C2 C3 C4 118.5(3) yes . . . C3 C4 C5 122.1(3) yes . . . C4 C5 C6 120.2(3) yes . . . N1 C6 C1 118.0(3) yes . . . N1 C6 C5 122.5(3) yes . . . C1 C6 C5 119.3(3) yes . . . S1 C7 C8 123.6(2) yes . . . S1 C7 C12 117.6(2) yes . . . C8 C7 C12 118.8(3) yes . . . C7 C8 C9 120.2(3) yes . . . C8 C9 C10 121.7(3) yes . . . C9 C10 C11 117.0(3) yes . . . C9 C10 C13 121.7(3) yes . . . C11 C10 C13 121.3(3) yes . . . C10 C11 C12 122.3(3) yes . . . C7 C12 C11 119.9(3) yes . . . N1 C15 C16 118.1(3) yes . . . N1 C15 C20 123.6(3) yes . . . C16 C15 C20 118.2(3) yes . . . C15 C16 C17 121.1(3) yes . . . C16 C17 C18 120.8(3) yes . . . C17 C18 C19 117.8(3) yes . . . C17 C18 C21 122.3(3) yes . . . C19 C18 C21 119.9(3) yes . . . C18 C19 C20 121.8(3) yes . . . C15 C20 C19 120.2(3) yes . . . O3 C21 C18 120.1(3) yes . . . O3 C21 C22 119.3(3) yes . . . C18 C21 C22 120.6(3) yes . . . C21 C22 C23 122.6(3) yes . . . C21 C22 C27 118.5(3) yes . . . C23 C22 C27 118.9(4) yes . . . C22 C23 C24 120.3(3) yes . . . C23 C24 C25 120.9(4) yes . . . C24 C25 C26 119.6(4) yes . . . C25 C26 C27 120.4(4) yes . . . C22 C27 C26 119.9(4) yes . . . C6 N1 H1 116(3) no . . . C15 N1 H1 115(3) no . . . C2 C3 H3 120.761 no . . . C4 C3 H3 120.757 no . . . C3 C4 H4 118.967 no . . . C5 C4 H4 118.957 no . . . C4 C5 H5 119.883 no . . . C6 C5 H5 119.886 no . . . C7 C8 H8 119.917 no . . . C9 C8 H8 119.903 no . . . C8 C9 H9 119.132 no . . . C10 C9 H9 119.137 no . . . C10 C11 H11 118.846 no . . . C12 C11 H11 118.853 no . . . C7 C12 H12 120.030 no . . . C11 C12 H12 120.029 no . . . C10 C13 H13A 109.466 no . . . C10 C13 H13B 109.470 no . . . C10 C13 H13C 109.471 no . . . H13A C13 H13B 109.473 no . . . H13A C13 H13C 109.478 no . . . H13B C13 H13C 109.470 no . . . O1 C14 H14A 109.473 no . . . O1 C14 H14B 109.470 no . . . O1 C14 H14C 109.471 no . . . H14A C14 H14B 109.475 no . . . H14A C14 H14C 109.469 no . . . H14B C14 H14C 109.469 no . . . C15 C16 H16 119.468 no . . . C17 C16 H16 119.465 no . . . C16 C17 H17 119.599 no . . . C18 C17 H17 119.603 no . . . C18 C19 H19 119.100 no . . . C20 C19 H19 119.102 no . . . C15 C20 H20 119.922 no . . . C19 C20 H20 119.916 no . . . C22 C23 H23 119.857 no . . . C24 C23 H23 119.855 no . . . C23 C24 H24 119.557 no . . . C25 C24 H24 119.555 no . . . C24 C25 H25 120.213 no . . . C26 C25 H25 120.223 no . . . C25 C26 H26 119.790 no . . . C27 C26 H26 119.792 no . . . C22 C27 H27 120.040 no . . . C26 C27 H27 120.042 no . . . O2 C28 H28A 109.472 no . . . O2 C28 H28B 109.469 no . . . O2 C28 H28C 109.469 no . . . H28A C28 H28B 109.478 no . . . H28A C28 H28C 109.472 no . . . H28B C28 H28C 109.467 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 C1 S1 C7 C8 -24.1(3) no . . . . C1 S1 C7 C12 157.5(2) no . . . . C7 S1 C1 C2 -78.5(2) no . . . . C7 S1 C1 C6 101.7(2) no . . . . C14 O1 C2 C1 176.9(2) no . . . . C14 O1 C2 C3 -3.0(4) no . . . . C6 N1 C15 C16 158.3(3) no . . . . C6 N1 C15 C20 -25.1(5) no . . . . C15 N1 C6 C1 165.1(3) no . . . . C15 N1 C6 C5 -19.7(5) no . . . . S1 C1 C2 O1 1.4(4) no . . . . S1 C1 C2 C3 -178.69(19) no . . . . S1 C1 C6 N1 -3.7(4) no . . . . S1 C1 C6 C5 -179.09(19) no . . . . C2 C1 C6 N1 176.4(2) no . . . . C2 C1 C6 C5 1.1(4) no . . . . C6 C1 C2 O1 -178.7(2) no . . . . C6 C1 C2 C3 1.1(4) no . . . . O1 C2 C3 C4 178.1(2) no . . . . C1 C2 C3 C4 -1.8(4) no . . . . C2 C3 C4 C5 0.3(5) no . . . . C3 C4 C5 C6 2.0(5) no . . . . C4 C5 C6 N1 -177.8(3) no . . . . C4 C5 C6 C1 -2.6(5) no . . . . S1 C7 C8 C9 -179.76(19) no . . . . S1 C7 C12 C11 -179.81(19) no . . . . C8 C7 C12 C11 1.7(4) no . . . . C12 C7 C8 C9 -1.3(4) no . . . . C7 C8 C9 C10 -0.0(5) no . . . . C8 C9 C10 C11 1.1(5) no . . . . C8 C9 C10 C13 -178.2(3) no . . . . C9 C10 C11 C12 -0.7(5) no . . . . C13 C10 C11 C12 178.6(3) no . . . . C10 C11 C12 C7 -0.7(5) no . . . . N1 C15 C16 C17 -179.4(3) no . . . . N1 C15 C20 C19 -180.0(3) no . . . . C16 C15 C20 C19 -3.4(5) no . . . . C20 C15 C16 C17 3.8(5) no . . . . C15 C16 C17 C18 -0.6(5) no . . . . C16 C17 C18 C19 -3.1(5) no . . . . C16 C17 C18 C21 -179.6(3) no . . . . C17 C18 C19 C20 3.5(5) no . . . . C17 C18 C21 O3 160.1(3) no . . . . C17 C18 C21 C22 -19.7(5) no . . . . C19 C18 C21 O3 -16.4(5) no . . . . C19 C18 C21 C22 163.8(3) no . . . . C21 C18 C19 C20 -179.9(3) no . . . . C18 C19 C20 C15 -0.3(5) no . . . . O3 C21 C22 C23 140.7(3) no . . . . O3 C21 C22 C27 -36.5(5) no . . . . C18 C21 C22 C23 -39.5(5) no . . . . C18 C21 C22 C27 143.3(3) no . . . . C21 C22 C23 C24 -177.7(3) no . . . . C21 C22 C27 C26 179.1(3) no . . . . C23 C22 C27 C26 1.7(5) no . . . . C27 C22 C23 C24 -0.5(5) no . . . . C22 C23 C24 C25 -1.9(6) no . . . . C23 C24 C25 C26 2.9(7) no . . . . C24 C25 C26 C27 -1.6(7) no . . . . C25 C26 C27 C22 -0.7(6) 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 S1 O1 2.906(2) no . . S1 N1 2.993(3) no . . O1 C7 3.346(4) no . . O3 C19 2.817(4) no . . O3 C23 3.548(4) no . . O3 C27 2.862(5) no . . C1 C4 2.775(5) no . . C1 C8 3.043(4) no . . C2 C5 2.772(4) no . . C2 C7 3.446(4) no . . C2 C8 3.592(5) no . . C3 C6 2.809(5) no . . C3 C14 2.787(5) no . . C5 C15 3.033(5) no . . C5 C20 3.075(4) no . . C6 C20 3.076(4) no . . C7 C10 2.815(4) no . . C8 C11 2.750(5) no . . C9 C12 2.755(5) no . . C15 C18 2.819(4) no . . C16 C19 2.765(4) no . . C17 C20 2.777(5) no . . C17 C22 3.026(4) no . . C17 C23 3.108(5) no . . C18 C23 3.107(5) no . . C22 C25 2.781(6) no . . C23 C26 2.756(5) no . . C24 C27 2.756(6) no . . S1 O1 3.535(2) no . 2_556 O1 S1 3.535(2) no . 2_546 O1 N1 3.268(4) no . 2_546 O1 C16 3.254(4) no . 2_546 O2 O3 2.867(4) no . 3_666 O2 C12 3.511(5) no . 3_566 O2 C17 3.577(5) no . 4_464 O2 C19 3.569(5) no . 3_666 O2 C23 3.510(5) no . 4_464 O2 C25 3.371(6) no . 3_676 O3 O2 2.867(4) no . 3_666 O3 C3 3.393(4) no . 4_555 O3 C4 3.399(4) no . 2_656 N1 O1 3.268(4) no . 2_556 N1 C14 3.536(5) no . 2_556 C3 O3 3.393(4) no . 4_454 C4 O3 3.399(4) no . 2_646 C12 O2 3.511(5) no . 3_566 C12 C16 3.479(5) no . 2_546 C13 C14 3.550(5) no . 3_566 C14 N1 3.536(5) no . 2_546 C14 C13 3.550(5) no . 3_566 C16 O1 3.254(4) no . 2_556 C16 C12 3.479(5) no . 2_556 C17 O2 3.577(5) no . 4_565 C19 O2 3.569(5) no . 3_666 C19 C23 3.493(5) no . 2_646 C23 O2 3.510(5) no . 4_565 C23 C19 3.493(5) no . 2_656 C25 O2 3.371(6) no . 3_676 C25 C28 3.308(7) no . 3_676 C28 C25 3.308(7) no . 3_676 S1 H1 2.59(4) no . . S1 H8 2.9249 no . . S1 H12 2.8009 no . . O1 H3 2.6462 no . . O3 H19 2.5283 no . . O3 H27 2.6366 no . . N1 H5 2.6374 no . . N1 H8 3.3043 no . . N1 H16 2.5503 no . . N1 H20 2.6697 no . . C1 H1 2.50(4) no . . C1 H3 3.2974 no . . C1 H5 3.2791 no . . C1 H8 2.6387 no . . C2 H4 3.2321 no . . C2 H8 3.2140 no . . C2 H14A 2.6311 no . . C2 H14B 2.6155 no . . C2 H14C 3.2058 no . . C3 H5 3.2629 no . . C3 H14A 2.7138 no . . C3 H14B 2.7190 no . . C5 H1 3.13(4) no . . C5 H3 3.2670 no . . C5 H20 2.6005 no . . C6 H4 3.2486 no . . C6 H8 2.9773 no . . C6 H20 2.8479 no . . C7 H1 3.31(4) no . . C7 H9 3.2549 no . . C7 H11 3.2519 no . . C8 H1 3.43(4) no . . C8 H12 3.2525 no . . C9 H11 3.2270 no . . C9 H13A 2.8888 no . . C9 H13B 3.3064 no . . C9 H13C 2.6914 no . . C10 H8 3.2779 no . . C10 H12 3.2720 no . . C11 H9 3.2277 no . . C11 H13A 3.0493 no . . C11 H13B 2.5836 no . . C11 H13C 3.2176 no . . C12 H8 3.2529 no . . C13 H9 2.6854 no . . C13 H11 2.6654 no . . C14 H3 2.4832 no . . C15 H5 2.7730 no . . C15 H17 3.2678 no . . C15 H19 3.2690 no . . C16 H1 2.46(4) no . . C16 H20 3.2714 no . . C17 H19 3.2598 no . . C17 H23 2.7335 no . . C18 H16 3.2764 no . . C18 H20 3.2715 no . . C18 H23 2.8606 no . . C19 H17 3.2599 no . . C20 H1 3.16(4) no . . C20 H5 2.5415 no . . C20 H16 3.2701 no . . C21 H17 2.7052 no . . C21 H19 2.6308 no . . C21 H23 2.6995 no . . C21 H27 2.6298 no . . C22 H17 2.7094 no . . C22 H24 3.2536 no . . C22 H26 3.2652 no . . C23 H17 2.6211 no . . C23 H25 3.2459 no . . C23 H27 3.2555 no . . C24 H26 3.2296 no . . C25 H23 3.2421 no . . C25 H27 3.2566 no . . C26 H24 3.2297 no . . C27 H23 3.2557 no . . C27 H25 3.2588 no . . H1 H5 3.4063 no . . H1 H8 3.0155 no . . H1 H16 2.3097 no . . H1 H20 3.4561 no . . H3 H4 2.3293 no . . H3 H14A 2.2396 no . . H3 H14B 2.2962 no . . H3 H14C 3.4530 no . . H4 H5 2.3070 no . . H5 H20 2.1152 no . . H8 H9 2.3228 no . . H9 H13A 2.9058 no . . H9 H13B 3.5924 no . . H9 H13C 2.5786 no . . H11 H12 2.3139 no . . H11 H13A 3.1718 no . . H11 H13B 2.3789 no . . H11 H13C 3.4514 no . . H16 H17 2.3102 no . . H17 H23 2.3964 no . . H19 H20 2.3132 no . . H23 H24 2.3215 no . . H24 H25 2.3138 no . . H25 H26 2.3294 no . . H26 H27 2.3348 no . . S1 H1 3.60(4) no . 2_546 S1 H14A 3.1411 no . 2_556 S1 H16 3.0775 no . 2_546 O1 H1 2.54(4) no . 2_546 O1 H13B 3.4816 no . 3_566 O1 H13C 3.3887 no . 3_566 O1 H16 2.5668 no . 2_546 O2 H4 3.3544 no . 4_454 O2 H12 2.6362 no . 3_566 O2 H17 3.5699 no . 4_464 O2 H19 2.6926 no . 3_666 O2 H23 2.5872 no . 4_464 O2 H24 3.4064 no . 3_676 O2 H25 2.7832 no . 3_676 O3 H3 2.5155 no . 4_555 O3 H4 2.6057 no . 2_656 O3 H5 3.4000 no . 2_656 O3 H14A 3.4938 no . 4_555 O3 H14B 3.2504 no . 4_555 O3 H25 3.5976 no . 1_545 O3 H28A 3.5686 no . 3_666 N1 H14C 3.1448 no . 2_556 N1 H28B 3.3914 no . 4_565 C2 H1 3.51(4) no . 2_546 C3 H12 3.5243 no . 2_546 C3 H25 3.1930 no . 4_464 C3 H26 3.5451 no . 4_464 C3 H28C 2.9215 no . 4_555 C4 H12 3.5199 no . 2_546 C4 H25 3.3388 no . 4_464 C4 H26 3.0478 no . 4_464 C4 H28A 3.1919 no . 2_545 C4 H28C 3.0689 no . 4_555 C5 H26 2.8604 no . 4_464 C6 H26 3.2417 no . 4_464 C7 H13C 3.3585 no . 3_566 C7 H16 3.0015 no . 2_546 C8 H13B 3.4661 no . 3_566 C8 H13C 3.3255 no . 3_566 C9 H13B 3.3788 no . 3_566 C9 H13C 3.2301 no . 3_566 C9 H14A 3.3028 no . 1_565 C9 H17 3.5506 no . 4_464 C10 H13C 3.1785 no . 3_566 C10 H14C 3.5992 no . 1_565 C10 H20 3.5773 no . 2_556 C11 H13C 3.2065 no . 3_566 C11 H17 3.0989 no . 2_546 C11 H20 3.0819 no . 2_556 C12 H13C 3.3105 no . 3_566 C12 H16 2.8179 no . 2_546 C12 H17 3.1090 no . 2_546 C12 H28C 3.2707 no . 3_566 C13 H14B 3.1210 no . 3_566 C13 H14C 3.1613 no . 1_565 C13 H14C 3.3592 no . 3_566 C13 H17 3.4046 no . 4_464 C13 H20 3.5542 no . 2_556 C14 H1 3.01(4) no . 2_546 C14 H9 3.5348 no . 1_545 C14 H13A 3.1565 no . 1_545 C14 H13A 3.1728 no . 3_566 C14 H13B 3.3747 no . 3_566 C14 H13C 3.5263 no . 3_566 C14 H16 3.2382 no . 2_546 C15 H13A 3.2323 no . 2_546 C15 H14C 3.1274 no . 2_556 C15 H28B 3.0857 no . 4_565 C16 H12 3.1468 no . 2_556 C16 H13C 3.2351 no . 4_565 C16 H14C 3.0072 no . 2_556 C16 H28B 2.9112 no . 4_565 C17 H9 3.4241 no . 4_565 C17 H12 3.3501 no . 2_556 C17 H13C 3.0753 no . 4_565 C17 H14B 3.4986 no . 4_555 C17 H28B 3.4713 no . 4_565 C18 H14B 2.9714 no . 4_555 C18 H24 3.4312 no . 2_646 C19 H14B 3.0647 no . 4_555 C19 H23 3.1711 no . 2_646 C19 H24 3.4064 no . 1_545 C19 H24 3.3882 no . 2_646 C19 H25 3.5481 no . 1_545 C20 H11 3.2636 no . 2_546 C20 H13A 3.1884 no . 2_546 C20 H13B 3.3583 no . 2_546 C20 H24 3.4197 no . 1_545 C21 H3 3.2505 no . 4_555 C21 H4 3.5001 no . 2_656 C21 H5 3.5587 no . 2_656 C21 H14A 3.4133 no . 4_555 C21 H14B 3.2435 no . 4_555 C22 H5 3.1371 no . 2_656 C22 H9 3.0907 no . 4_565 C23 H5 3.4730 no . 2_656 C23 H9 3.5910 no . 4_565 C23 H11 3.1493 no . 2_556 C23 H19 3.2505 no . 2_656 C24 H11 2.9859 no . 2_556 C24 H13B 3.5247 no . 2_556 C24 H19 3.3876 no . 1_565 C24 H20 3.5859 no . 1_565 C25 H8 3.5489 no . 4_565 C25 H13B 3.5014 no . 2_556 C25 H19 3.3841 no . 1_565 C25 H28A 2.7874 no . 3_676 C25 H28B 3.3266 no . 3_676 C26 H8 2.8608 no . 4_565 C26 H9 3.4707 no . 4_565 C26 H28A 3.2266 no . 3_676 C27 H4 3.4871 no . 2_656 C27 H5 3.2450 no . 2_656 C27 H8 3.1886 no . 4_565 C27 H9 3.0361 no . 4_565 C27 H28A 3.2064 no . 1_656 C27 H28C 3.4967 no . 1_656 C28 H3 3.5760 no . 4_454 C28 H4 3.4816 no . 2_555 C28 H4 3.4447 no . 4_454 C28 H12 2.7545 no . 3_566 C28 H25 2.8660 no . 3_676 C28 H27 2.7729 no . 1_454 H1 S1 3.60(4) no . 2_556 H1 O1 2.54(4) no . 2_556 H1 C2 3.51(4) no . 2_556 H1 C14 3.01(4) no . 2_556 H1 H14A 3.1032 no . 2_556 H1 H14C 2.8208 no . 2_556 H1 H28B 3.5443 no . 4_565 H3 O3 2.5155 no . 4_454 H3 C21 3.2505 no . 4_454 H3 C28 3.5760 no . 4_555 H3 H25 3.1952 no . 4_464 H3 H27 3.3082 no . 4_454 H3 H28C 2.6742 no . 4_555 H4 O2 3.3544 no . 4_555 H4 O3 2.6057 no . 2_646 H4 C21 3.5001 no . 2_646 H4 C27 3.4871 no . 2_646 H4 C28 3.4816 no . 2_545 H4 C28 3.4447 no . 4_555 H4 H4 3.5758 no . 3_656 H4 H25 3.4255 no . 4_464 H4 H26 3.3707 no . 4_464 H4 H27 3.1179 no . 2_646 H4 H28A 2.6466 no . 2_545 H4 H28A 3.5536 no . 4_555 H4 H28C 3.5578 no . 2_545 H4 H28C 2.9278 no . 4_555 H5 O3 3.4000 no . 2_646 H5 C21 3.5587 no . 2_646 H5 C22 3.1371 no . 2_646 H5 C23 3.4730 no . 2_646 H5 C27 3.2450 no . 2_646 H5 H26 3.0590 no . 4_464 H5 H27 3.5191 no . 2_646 H8 C25 3.5489 no . 4_464 H8 C26 2.8608 no . 4_464 H8 C27 3.1886 no . 4_464 H8 H26 2.7032 no . 4_464 H8 H27 3.2722 no . 4_464 H9 C14 3.5348 no . 1_565 H9 C17 3.4241 no . 4_464 H9 C22 3.0907 no . 4_464 H9 C23 3.5910 no . 4_464 H9 C26 3.4707 no . 4_464 H9 C27 3.0361 no . 4_464 H9 H13B 3.5004 no . 3_566 H9 H14A 2.8642 no . 1_565 H9 H14C 3.3970 no . 1_565 H9 H17 2.7551 no . 4_464 H9 H27 3.2553 no . 4_464 H11 C20 3.2636 no . 2_556 H11 C23 3.1493 no . 2_546 H11 C24 2.9859 no . 2_546 H11 H17 2.9667 no . 2_546 H11 H20 2.5246 no . 2_556 H11 H23 3.0294 no . 2_546 H11 H24 2.7600 no . 2_546 H12 O2 2.6362 no . 3_566 H12 C3 3.5243 no . 2_556 H12 C4 3.5199 no . 2_556 H12 C16 3.1468 no . 2_546 H12 C17 3.3501 no . 2_546 H12 C28 2.7545 no . 3_566 H12 H16 2.6092 no . 2_546 H12 H17 3.0012 no . 2_546 H12 H23 3.5958 no . 2_546 H12 H28B 2.8488 no . 3_566 H12 H28C 2.3736 no . 3_566 H13A C14 3.1565 no . 1_565 H13A C14 3.1728 no . 3_566 H13A C15 3.2323 no . 2_556 H13A C20 3.1884 no . 2_556 H13A H14A 3.2824 no . 1_565 H13A H14B 2.7697 no . 3_566 H13A H14C 2.2866 no . 1_565 H13A H14C 2.8140 no . 3_566 H13A H17 3.5301 no . 4_464 H13A H20 3.3582 no . 2_556 H13B O1 3.4816 no . 3_566 H13B C8 3.4661 no . 3_566 H13B C9 3.3788 no . 3_566 H13B C14 3.3747 no . 3_566 H13B C20 3.3583 no . 2_556 H13B C24 3.5247 no . 2_546 H13B C25 3.5014 no . 2_546 H13B H9 3.5004 no . 3_566 H13B H14B 2.7705 no . 3_566 H13B H14C 3.4586 no . 3_566 H13B H20 3.2253 no . 2_556 H13B H24 3.5406 no . 2_546 H13B H25 3.4643 no . 2_546 H13C O1 3.3887 no . 3_566 H13C C7 3.3585 no . 3_566 H13C C8 3.3255 no . 3_566 H13C C9 3.2301 no . 3_566 H13C C10 3.1785 no . 3_566 H13C C11 3.2065 no . 3_566 H13C C12 3.3105 no . 3_566 H13C C14 3.5263 no . 3_566 H13C C16 3.2351 no . 4_464 H13C C17 3.0753 no . 4_464 H13C H14B 3.3406 no . 3_566 H13C H14C 3.4833 no . 1_565 H13C H14C 3.2836 no . 3_566 H13C H16 2.8931 no . 4_464 H13C H17 2.5912 no . 4_464 H14A S1 3.1411 no . 2_546 H14A O3 3.4938 no . 4_454 H14A C9 3.3028 no . 1_545 H14A C21 3.4133 no . 4_454 H14A H1 3.1032 no . 2_546 H14A H9 2.8642 no . 1_545 H14A H13A 3.2824 no . 1_545 H14A H27 3.4600 no . 4_454 H14B O3 3.2504 no . 4_454 H14B C13 3.1210 no . 3_566 H14B C17 3.4986 no . 4_454 H14B C18 2.9714 no . 4_454 H14B C19 3.0647 no . 4_454 H14B C21 3.2435 no . 4_454 H14B H13A 2.7697 no . 3_566 H14B H13B 2.7705 no . 3_566 H14B H13C 3.3406 no . 3_566 H14B H19 3.2122 no . 4_454 H14B H25 3.5875 no . 4_464 H14C N1 3.1448 no . 2_546 H14C C10 3.5992 no . 1_545 H14C C13 3.1613 no . 1_545 H14C C13 3.3592 no . 3_566 H14C C15 3.1274 no . 2_546 H14C C16 3.0072 no . 2_546 H14C H1 2.8208 no . 2_546 H14C H9 3.3970 no . 1_545 H14C H13A 2.2866 no . 1_545 H14C H13A 2.8140 no . 3_566 H14C H13B 3.4586 no . 3_566 H14C H13C 3.4833 no . 1_545 H14C H13C 3.2836 no . 3_566 H14C H14C 3.4171 no . 3_556 H14C H16 2.8695 no . 2_546 H16 S1 3.0775 no . 2_556 H16 O1 2.5668 no . 2_556 H16 C7 3.0015 no . 2_556 H16 C12 2.8179 no . 2_556 H16 C14 3.2382 no . 2_556 H16 H12 2.6092 no . 2_556 H16 H13C 2.8931 no . 4_565 H16 H14C 2.8695 no . 2_556 H16 H28B 2.9699 no . 4_565 H17 O2 3.5699 no . 4_565 H17 C9 3.5506 no . 4_565 H17 C11 3.0989 no . 2_556 H17 C12 3.1090 no . 2_556 H17 C13 3.4046 no . 4_565 H17 H9 2.7551 no . 4_565 H17 H11 2.9667 no . 2_556 H17 H12 3.0012 no . 2_556 H17 H13A 3.5301 no . 4_565 H17 H13C 2.5912 no . 4_565 H19 O2 2.6926 no . 3_666 H19 C23 3.2505 no . 2_646 H19 C24 3.3876 no . 1_545 H19 C25 3.3841 no . 1_545 H19 H14B 3.2122 no . 4_555 H19 H23 2.6955 no . 2_646 H19 H24 2.7604 no . 1_545 H19 H24 3.4279 no . 2_646 H19 H25 2.7549 no . 1_545 H20 C10 3.5773 no . 2_546 H20 C11 3.0819 no . 2_546 H20 C13 3.5542 no . 2_546 H20 C24 3.5859 no . 1_545 H20 H11 2.5246 no . 2_546 H20 H13A 3.3582 no . 2_546 H20 H13B 3.2253 no . 2_546 H20 H23 3.5291 no . 2_646 H20 H24 2.7992 no . 1_545 H23 O2 2.5872 no . 4_565 H23 C19 3.1711 no . 2_656 H23 H11 3.0294 no . 2_556 H23 H12 3.5958 no . 2_556 H23 H19 2.6955 no . 2_656 H23 H20 3.5291 no . 2_656 H23 H24 3.3768 no . 2_646 H24 O2 3.4064 no . 3_676 H24 C18 3.4312 no . 2_656 H24 C19 3.4064 no . 1_565 H24 C19 3.3882 no . 2_656 H24 C20 3.4197 no . 1_565 H24 H11 2.7600 no . 2_556 H24 H13B 3.5406 no . 2_556 H24 H19 2.7604 no . 1_565 H24 H19 3.4279 no . 2_656 H24 H20 2.7992 no . 1_565 H24 H23 3.3768 no . 2_656 H25 O2 2.7832 no . 3_676 H25 O3 3.5976 no . 1_565 H25 C3 3.1930 no . 4_565 H25 C4 3.3388 no . 4_565 H25 C19 3.5481 no . 1_565 H25 C28 2.8660 no . 3_676 H25 H3 3.1952 no . 4_565 H25 H4 3.4255 no . 4_565 H25 H13B 3.4643 no . 2_556 H25 H14B 3.5875 no . 4_565 H25 H19 2.7549 no . 1_565 H25 H28A 2.2978 no . 3_676 H25 H28B 3.1551 no . 3_676 H26 C3 3.5451 no . 4_565 H26 C4 3.0478 no . 4_565 H26 C5 2.8604 no . 4_565 H26 C6 3.2417 no . 4_565 H26 H4 3.3707 no . 4_565 H26 H5 3.0590 no . 4_565 H26 H8 2.7032 no . 4_565 H26 H26 3.4619 no . 3_777 H26 H28A 3.5014 no . 1_656 H26 H28A 3.1023 no . 3_676 H26 H28B 3.3789 no . 1_656 H27 C28 2.7729 no . 1_656 H27 H3 3.3082 no . 4_555 H27 H4 3.1179 no . 2_656 H27 H5 3.5191 no . 2_656 H27 H8 3.2722 no . 4_565 H27 H9 3.2553 no . 4_565 H27 H14A 3.4600 no . 4_555 H27 H28A 2.4293 no . 1_656 H27 H28B 2.8856 no . 1_656 H27 H28C 2.5515 no . 1_656 H28A O3 3.5686 no . 3_666 H28A C4 3.1919 no . 2_555 H28A C25 2.7874 no . 3_676 H28A C26 3.2266 no . 3_676 H28A C27 3.2064 no . 1_454 H28A H4 2.6466 no . 2_555 H28A H4 3.5536 no . 4_454 H28A H25 2.2978 no . 3_676 H28A H26 3.5014 no . 1_454 H28A H26 3.1023 no . 3_676 H28A H27 2.4293 no . 1_454 H28B N1 3.3914 no . 4_464 H28B C15 3.0857 no . 4_464 H28B C16 2.9112 no . 4_464 H28B C17 3.4713 no . 4_464 H28B C25 3.3266 no . 3_676 H28B H1 3.5443 no . 4_464 H28B H12 2.8488 no . 3_566 H28B H16 2.9699 no . 4_464 H28B H25 3.1551 no . 3_676 H28B H26 3.3789 no . 1_454 H28B H27 2.8856 no . 1_454 H28C C3 2.9215 no . 4_454 H28C C4 3.0689 no . 4_454 H28C C12 3.2707 no . 3_566 H28C C27 3.4967 no . 1_454 H28C H3 2.6742 no . 4_454 H28C H4 3.5578 no . 2_555 H28C H4 2.9278 no . 4_454 H28C H12 2.3736 no . 3_566 H28C H27 2.5515 no . 1_454 #============================================================================== 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 N1 H1 S1 . . . 2.993(3) 0.83(4) 2.59(4) 112(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 #==============================================================================