data_General _audit_creation_date '2016-06-09' _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__2016-YM-4 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C29 H30 N2 O6 S3 ' _chemical_formula_moiety 'C29 H30 N2 O6 S3 ' _chemical_formula_weight 598.75 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _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,1/2-Z' 3 '-X,-Y,-Z' 4 '1/2+X,1/2-Y,1/2+Z' #------------------------------------------------------------------------------ _cell_length_a 8.8310(3) _cell_length_b 13.1020(5) _cell_length_c 25.1669(11) _cell_angle_alpha 90.0000 _cell_angle_beta 91.4836(13) _cell_angle_gamma 90.0000 _cell_volume 2910.9(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 24060 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 123.1 #------------------------------------------------------------------------------ _exptl_crystal_description 'prism' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.366 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1256.00 _exptl_absorpt_coefficient_mu 0.300 _exptl_absorpt_correction_type none #============================================================================== # 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 10.00 _diffrn_reflns_number 27881 _diffrn_reflns_av_R_equivalents 0.018 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 #============================================================================== # 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 6657 _reflns_number_gt 23438 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0748 _refine_ls_wR_factor_ref 0.1797 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 27881 _refine_ls_number_parameters 391 _refine_ls_goodness_of_fit_ref 1.474 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 17.30 _refine_diff_density_min -4.66 _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' 0.003 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 0.83315(5) -0.00806(4) 0.75942(2) 0.03090(11) Uani 1.00 1 d . . . S(2) S 0.74047(4) 0.25829(3) 1.028840(10) 0.01759(8) Uani 1.00 1 d . . . S(3) S 0.32530(4) 0.09741(3) 0.90948(2) 0.02787(10) Uani 1.00 1 d . . . O(1) O 0.70010(15) -0.03876(12) 0.73029(5) 0.0454(4) Uani 1.00 1 d . . . O(2) O 0.92769(17) 0.06970(10) 0.74110(5) 0.0410(3) Uani 1.00 1 d . . . O(3) O 0.66980(12) 0.17167(9) 1.05315(4) 0.0244(2) Uani 1.00 1 d . . . O(4) O 0.66920(12) 0.35690(8) 1.03161(4) 0.0240(2) Uani 1.00 1 d . . . O(5) O 0.28670(14) 0.06574(10) 0.85589(6) 0.0417(3) Uani 1.00 1 d . . . O(6) O 0.22201(14) 0.07544(10) 0.95137(6) 0.0435(3) Uani 1.00 1 d . . . N(1) N 0.76608(16) 0.03277(11) 0.81845(5) 0.0263(3) Uani 1.00 1 d . . . N(2) N 0.75533(13) 0.23056(9) 0.96565(5) 0.0168(2) Uani 1.00 1 d . . . C(1) C 0.85657(18) 0.07906(12) 0.85680(6) 0.0229(3) Uani 1.00 1 d . . . C(2) C 0.77362(16) 0.09018(11) 0.90101(6) 0.0171(3) Uani 1.00 1 d . . . C(3) C 0.62581(16) 0.04906(11) 0.89015(6) 0.0186(3) Uani 1.00 1 d . . . C(4) C 0.62574(19) 0.01286(12) 0.83885(6) 0.0259(3) Uani 1.00 1 d . . . C(5) C 0.83196(16) 0.13267(11) 0.95328(6) 0.0173(3) Uani 1.00 1 d . . . C(6) C 0.77962(17) 0.31479(12) 0.92770(6) 0.0208(3) Uani 1.00 1 d . . . C(7) C 0.94195(18) 0.34136(12) 0.91903(7) 0.0250(3) Uani 1.00 1 d . . . C(8) C 1.0004(2) 0.35114(14) 0.87214(7) 0.0335(4) Uani 1.00 1 d . . . C(9) C 0.50142(17) 0.04033(12) 0.92932(7) 0.0230(3) Uani 1.00 1 d . . . C(10) C 0.9420(2) -0.11741(13) 0.77461(6) 0.0270(4) Uani 1.00 1 d . . . C(11) C 1.0920(2) -0.10448(14) 0.79192(7) 0.0328(4) Uani 1.00 1 d . . . C(12) C 1.1784(2) -0.19023(16) 0.80312(7) 0.0371(5) Uani 1.00 1 d . . . C(13) C 1.1192(2) -0.28617(15) 0.79694(7) 0.0324(4) Uani 1.00 1 d . . . C(14) C 0.9660(2) -0.29825(14) 0.77967(7) 0.0346(4) Uani 1.00 1 d . . . C(15) C 0.8781(2) -0.21438(14) 0.76869(7) 0.0311(4) Uani 1.00 1 d . . . C(16) C 1.2116(2) -0.38004(17) 0.80827(10) 0.0522(6) Uani 1.00 1 d . . . C(17) C 0.92468(17) 0.26928(11) 1.05731(6) 0.0184(3) Uani 1.00 1 d . . . C(18) C 0.98890(18) 0.36493(12) 1.06516(6) 0.0219(3) Uani 1.00 1 d . . . C(19) C 1.13504(18) 0.37210(12) 1.08669(6) 0.0232(3) Uani 1.00 1 d . . . C(20) C 1.21824(17) 0.28484(13) 1.09978(6) 0.0211(3) Uani 1.00 1 d . . . C(21) C 1.15079(18) 0.18935(12) 1.09177(6) 0.0224(3) Uani 1.00 1 d . . . C(22) C 1.00523(17) 0.18067(12) 1.07100(6) 0.0200(3) Uani 1.00 1 d . . . C(23) C 1.37664(18) 0.29294(15) 1.12341(7) 0.0303(4) Uani 1.00 1 d . . . C(24) C 0.35990(16) 0.23001(12) 0.90900(6) 0.0201(3) Uani 1.00 1 d . . . C(25) C 0.34238(17) 0.28585(12) 0.95532(6) 0.0226(3) Uani 1.00 1 d . . . C(26) C 0.36607(18) 0.39028(13) 0.95470(6) 0.0258(4) Uani 1.00 1 d . . . C(27) C 0.40675(18) 0.43810(13) 0.90800(7) 0.0271(4) Uani 1.00 1 d . . . C(28) C 0.42384(18) 0.38220(13) 0.86151(7) 0.0271(4) Uani 1.00 1 d . . . C(29) C 0.40090(17) 0.27748(13) 0.86171(6) 0.0235(3) Uani 1.00 1 d . . . H(1) H 0.9587 0.0998 0.8527 0.028 Uiso 1.00 1 c R . . H(2) H 0.9379 0.1443 0.9514 0.020 Uiso 1.00 1 c R . . H(3) H 0.8131 0.0848 0.9807 0.021 Uiso 1.00 1 c R . . H(4) H 0.7359 0.2954 0.8943 0.025 Uiso 1.00 1 c R . . H(5) H 0.7295 0.3737 0.9404 0.025 Uiso 1.00 1 c R . . H(6) H 0.5356 0.0722 0.9614 0.028 Uiso 1.00 1 c R . . H(7) H 0.4842 -0.0301 0.9357 0.028 Uiso 1.00 1 c R . . H(8) H 0.5433 -0.0195 0.8206 0.032 Uiso 1.00 1 c R . . H(9) H 1.1044 0.3681 0.8689 0.040 Uiso 1.00 1 c R . . H(10) H 0.9385 0.3410 0.8412 0.040 Uiso 1.00 1 c R . . H(11) H 1.0059 0.3518 0.9495 0.030 Uiso 1.00 1 c R . . H(12) H 1.1338 -0.0380 0.7958 0.040 Uiso 1.00 1 c R . . H(13) H 1.2802 -0.1827 0.8156 0.043 Uiso 1.00 1 c R . . H(14) H 0.9241 -0.3647 0.7758 0.041 Uiso 1.00 1 c R . . H(15) H 0.7754 -0.2218 0.7571 0.038 Uiso 1.00 1 c R . . H(16) H 1.2610 -0.4004 0.7769 0.064 Uiso 1.00 1 c R . . H(17) H 1.1476 -0.4335 0.8197 0.064 Uiso 1.00 1 c R . . H(18) H 1.2853 -0.3654 0.8354 0.064 Uiso 1.00 1 c R . . H(19) H 0.9334 0.4246 1.0556 0.026 Uiso 1.00 1 c R . . H(20) H 1.1792 0.4374 1.0927 0.028 Uiso 1.00 1 c R . . H(21) H 1.2069 0.1296 1.1007 0.027 Uiso 1.00 1 c R . . H(22) H 0.9600 0.1156 1.0656 0.024 Uiso 1.00 1 c R . . H(23) H 1.4471 0.2934 1.0955 0.037 Uiso 1.00 1 c R . . H(24) H 1.3963 0.2361 1.1460 0.037 Uiso 1.00 1 c R . . H(25) H 1.3864 0.3542 1.1434 0.037 Uiso 1.00 1 c R . . H(26) H 0.3153 0.2523 0.9871 0.028 Uiso 1.00 1 c R . . H(27) H 0.3531 0.4293 0.9861 0.030 Uiso 1.00 1 c R . . H(28) H 0.4238 0.5097 0.9077 0.032 Uiso 1.00 1 c R . . H(29) H 0.4514 0.4156 0.8297 0.032 Uiso 1.00 1 c R . . H(30) H 0.4123 0.2384 0.8303 0.029 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) 0.0382(2) 0.0317(2) 0.0228(2) 0.00711(19) 0.00112(17) -0.00244(17) S(2) 0.01655(16) 0.01445(17) 0.02191(18) -0.00080(14) 0.00321(14) -0.00491(14) S(3) 0.01439(17) 0.01812(19) 0.0510(2) -0.00188(15) -0.00136(17) -0.00237(18) O(1) 0.0392(7) 0.0632(9) 0.0333(7) 0.0238(7) -0.0112(6) -0.0082(6) O(2) 0.0625(8) 0.0340(7) 0.0272(6) 0.0153(6) 0.0155(6) 0.0090(5) O(3) 0.0251(5) 0.0216(5) 0.0270(5) -0.0057(4) 0.0065(4) -0.0035(4) O(4) 0.0208(5) 0.0197(5) 0.0317(6) 0.0050(4) 0.0004(4) -0.0095(4) O(5) 0.0274(6) 0.0302(7) 0.0664(9) 0.0031(5) -0.0196(6) -0.0191(6) O(6) 0.0221(5) 0.0295(7) 0.0795(10) -0.0015(5) 0.0153(6) 0.0098(6) N(1) 0.0357(7) 0.0233(7) 0.0198(6) 0.0055(6) -0.0017(5) -0.0056(5) N(2) 0.0170(5) 0.0129(5) 0.0206(6) 0.0005(4) 0.0006(4) -0.0033(4) C(1) 0.0272(7) 0.0194(7) 0.0222(7) -0.0009(6) 0.0027(6) -0.0033(6) C(2) 0.0186(6) 0.0117(6) 0.0211(7) 0.0019(5) 0.0011(5) -0.0003(5) C(3) 0.0194(6) 0.0120(6) 0.0242(7) 0.0019(5) -0.0048(6) -0.0009(5) C(4) 0.0326(8) 0.0162(7) 0.0283(8) 0.0041(6) -0.0125(7) -0.0056(6) C(5) 0.0165(6) 0.0140(6) 0.0213(7) 0.0006(5) -0.0002(5) -0.0047(5) C(6) 0.0205(7) 0.0166(7) 0.0251(7) 0.0028(6) -0.0022(6) 0.0022(6) C(7) 0.0222(7) 0.0230(8) 0.0297(8) -0.0023(6) -0.0030(6) 0.0048(6) C(8) 0.0253(8) 0.0384(10) 0.0368(9) 0.0031(7) 0.0009(7) 0.0141(7) C(9) 0.0179(6) 0.0154(7) 0.0355(8) -0.0009(6) -0.0008(6) 0.0010(6) C(10) 0.0325(8) 0.0273(8) 0.0212(7) 0.0020(7) -0.0005(6) -0.0021(6) C(11) 0.0346(9) 0.0289(9) 0.0346(9) -0.0025(7) -0.0019(7) -0.0028(7) C(12) 0.0372(9) 0.0417(11) 0.0323(9) 0.0078(8) -0.0004(8) 0.0033(8) C(13) 0.0339(9) 0.0395(10) 0.0238(8) 0.0119(8) -0.0010(7) -0.0038(7) C(14) 0.0476(10) 0.0248(8) 0.0318(9) -0.0009(8) 0.0109(8) -0.0021(7) C(15) 0.0292(8) 0.0356(9) 0.0287(8) -0.0004(7) 0.0022(7) -0.0043(7) C(16) 0.0576(13) 0.0387(11) 0.0611(14) 0.0098(10) 0.0160(11) -0.0019(10) C(17) 0.0211(6) 0.0167(7) 0.0173(6) -0.0017(5) 0.0016(5) -0.0037(5) C(18) 0.0266(7) 0.0143(7) 0.0247(7) 0.0004(6) -0.0013(6) 0.0002(5) C(19) 0.0251(7) 0.0180(7) 0.0263(7) -0.0066(6) 0.0008(6) -0.0018(6) C(20) 0.0210(7) 0.0271(8) 0.0153(6) -0.0008(6) 0.0034(5) -0.0032(6) C(21) 0.0266(7) 0.0205(7) 0.0199(7) 0.0043(6) -0.0010(6) -0.0010(6) C(22) 0.0257(7) 0.0144(7) 0.0199(7) -0.0005(6) 0.0008(6) -0.0026(5) C(23) 0.0223(7) 0.0354(9) 0.0331(9) -0.0024(7) 0.0002(7) -0.0072(7) C(24) 0.0147(6) 0.0171(7) 0.0283(7) 0.0007(5) -0.0022(6) -0.0007(6) C(25) 0.0219(7) 0.0252(8) 0.0207(7) 0.0046(6) 0.0000(6) 0.0020(6) C(26) 0.0277(7) 0.0242(8) 0.0252(7) 0.0065(6) -0.0030(6) -0.0060(6) C(27) 0.0244(7) 0.0168(7) 0.0400(9) 0.0029(6) -0.0007(7) 0.0015(6) C(28) 0.0237(7) 0.0291(8) 0.0285(8) 0.0022(6) 0.0044(6) 0.0060(7) C(29) 0.0210(7) 0.0276(8) 0.0222(7) 0.0029(6) 0.0026(6) -0.0066(6) #============================================================================== _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'CrystalStructure' _computing_structure_solution 'SIR92' _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(1) 1.4266(13) yes . . S(1) O(2) 1.4027(14) yes . . S(1) N(1) 1.6999(14) yes . . S(1) C(10) 1.7619(17) yes . . S(2) O(3) 1.4393(11) yes . . S(2) O(4) 1.4396(11) yes . . S(2) N(2) 1.6398(12) yes . . S(2) C(17) 1.7664(15) yes . . S(3) O(5) 1.4434(15) yes . . S(3) O(6) 1.4409(14) yes . . S(3) C(9) 1.7853(15) yes . . S(3) C(24) 1.7641(16) yes . . N(1) C(1) 1.378(2) yes . . N(1) C(4) 1.379(2) yes . . N(2) C(5) 1.4868(18) yes . . N(2) C(6) 1.4787(19) yes . . C(1) C(2) 1.356(2) yes . . C(2) C(3) 1.4319(19) yes . . C(2) C(5) 1.507(2) yes . . C(3) C(4) 1.375(2) yes . . C(3) C(9) 1.499(2) yes . . C(6) C(7) 1.497(2) yes . . C(7) C(8) 1.307(2) yes . . C(10) C(11) 1.394(2) yes . . C(10) C(15) 1.397(2) yes . . C(11) C(12) 1.383(2) yes . . C(12) C(13) 1.369(2) yes . . C(13) C(14) 1.419(2) yes . . C(13) C(16) 1.499(3) yes . . C(14) C(15) 1.369(2) yes . . C(17) C(18) 1.388(2) yes . . C(17) C(22) 1.400(2) yes . . C(18) C(19) 1.390(2) yes . . C(19) C(20) 1.394(2) yes . . C(20) C(21) 1.398(2) yes . . C(20) C(23) 1.509(2) yes . . C(21) C(22) 1.380(2) yes . . C(24) C(25) 1.388(2) yes . . C(24) C(29) 1.399(2) yes . . C(25) C(26) 1.384(2) yes . . C(26) C(27) 1.387(2) yes . . C(27) C(28) 1.392(2) yes . . C(28) C(29) 1.387(2) yes . . C(1) H(1) 0.950(2) no . . C(4) H(8) 0.950(2) no . . C(5) H(2) 0.950(2) no . . C(5) H(3) 0.950(2) no . . C(6) H(4) 0.950(2) no . . C(6) H(5) 0.950(2) no . . C(7) H(11) 0.950(2) no . . C(8) H(9) 0.950(2) no . . C(8) H(10) 0.950(2) no . . C(9) H(6) 0.950(2) no . . C(9) H(7) 0.950(2) no . . C(11) H(12) 0.950(2) no . . C(12) H(13) 0.950(2) no . . C(14) H(14) 0.950(2) no . . C(15) H(15) 0.950(2) no . . C(16) H(16) 0.950(3) no . . C(16) H(17) 0.950(3) no . . C(16) H(18) 0.950(3) no . . C(18) H(19) 0.950(2) no . . C(19) H(20) 0.950(2) no . . C(21) H(21) 0.950(2) no . . C(22) H(22) 0.950(2) no . . C(23) H(23) 0.950(2) no . . C(23) H(24) 0.950(2) no . . C(23) H(25) 0.950(2) no . . C(25) H(26) 0.950 no . . C(26) H(27) 0.950 no . . C(27) H(28) 0.950 no . . C(28) H(29) 0.950 no . . C(29) H(30) 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(1) S(1) O(2) 121.68(8) yes . . . O(1) S(1) N(1) 103.70(7) yes . . . O(1) S(1) C(10) 108.65(8) yes . . . O(2) S(1) N(1) 106.41(7) yes . . . O(2) S(1) C(10) 109.62(8) yes . . . N(1) S(1) C(10) 105.48(7) yes . . . O(3) S(2) O(4) 119.48(6) yes . . . O(3) S(2) N(2) 106.50(6) yes . . . O(3) S(2) C(17) 107.26(6) yes . . . O(4) S(2) N(2) 106.97(6) yes . . . O(4) S(2) C(17) 107.84(6) yes . . . N(2) S(2) C(17) 108.39(6) yes . . . O(5) S(3) O(6) 119.18(7) yes . . . O(5) S(3) C(9) 108.90(7) yes . . . O(5) S(3) C(24) 108.27(7) yes . . . O(6) S(3) C(9) 105.97(8) yes . . . O(6) S(3) C(24) 108.35(7) yes . . . C(9) S(3) C(24) 105.35(7) yes . . . S(1) N(1) C(1) 122.81(11) yes . . . S(1) N(1) C(4) 127.07(11) yes . . . C(1) N(1) C(4) 109.46(12) yes . . . S(2) N(2) C(5) 116.26(9) yes . . . S(2) N(2) C(6) 118.53(9) yes . . . C(5) N(2) C(6) 115.73(11) yes . . . N(1) C(1) C(2) 107.84(13) yes . . . C(1) C(2) C(3) 108.19(13) yes . . . C(1) C(2) C(5) 125.19(13) yes . . . C(3) C(2) C(5) 126.51(13) yes . . . C(2) C(3) C(4) 106.69(13) yes . . . C(2) C(3) C(9) 125.66(13) yes . . . C(4) C(3) C(9) 127.47(13) yes . . . N(1) C(4) C(3) 107.80(13) yes . . . N(2) C(5) C(2) 110.75(11) yes . . . N(2) C(6) C(7) 115.04(12) yes . . . C(6) C(7) C(8) 123.84(15) yes . . . S(3) C(9) C(3) 115.59(11) yes . . . S(1) C(10) C(11) 118.54(13) yes . . . S(1) C(10) C(15) 119.98(13) yes . . . C(11) C(10) C(15) 121.47(16) yes . . . C(10) C(11) C(12) 118.66(16) yes . . . C(11) C(12) C(13) 121.05(17) yes . . . C(12) C(13) C(14) 119.70(17) yes . . . C(12) C(13) C(16) 121.83(17) yes . . . C(14) C(13) C(16) 118.47(17) yes . . . C(13) C(14) C(15) 120.21(17) yes . . . C(10) C(15) C(14) 118.88(16) yes . . . S(2) C(17) C(18) 120.01(11) yes . . . S(2) C(17) C(22) 119.27(11) yes . . . C(18) C(17) C(22) 120.71(13) yes . . . C(17) C(18) C(19) 119.24(14) yes . . . C(18) C(19) C(20) 121.01(14) yes . . . C(19) C(20) C(21) 118.68(13) yes . . . C(19) C(20) C(23) 120.86(15) yes . . . C(21) C(20) C(23) 120.45(14) yes . . . C(20) C(21) C(22) 121.18(14) yes . . . C(17) C(22) C(21) 119.17(14) yes . . . S(3) C(24) C(25) 119.35(11) yes . . . S(3) C(24) C(29) 119.50(11) yes . . . C(25) C(24) C(29) 121.13(14) yes . . . C(24) C(25) C(26) 119.42(14) yes . . . C(25) C(26) C(27) 119.90(14) yes . . . C(26) C(27) C(28) 120.70(15) yes . . . C(27) C(28) C(29) 119.90(15) yes . . . C(24) C(29) C(28) 118.95(14) yes . . . N(1) C(1) H(1) 125.81(17) no . . . C(2) C(1) H(1) 126.35(17) no . . . N(1) C(4) H(8) 126.10(17) no . . . C(3) C(4) H(8) 126.09(18) no . . . N(2) C(5) H(2) 109.00(15) no . . . N(2) C(5) H(3) 109.17(15) no . . . C(2) C(5) H(2) 109.33(16) no . . . C(2) C(5) H(3) 109.12(15) no . . . H(2) C(5) H(3) 109.46(18) no . . . N(2) C(6) H(4) 108.04(16) no . . . N(2) C(6) H(5) 108.18(16) no . . . C(7) C(6) H(4) 107.57(16) no . . . C(7) C(6) H(5) 108.46(16) no . . . H(4) C(6) H(5) 109.46(19) no . . . C(6) C(7) H(11) 117.87(18) no . . . C(8) C(7) H(11) 118.29(19) no . . . C(7) C(8) H(9) 120.3(2) no . . . C(7) C(8) H(10) 119.7(2) no . . . H(9) C(8) H(10) 120.0(2) no . . . S(3) C(9) H(6) 107.95(15) no . . . S(3) C(9) H(7) 108.19(14) no . . . C(3) C(9) H(6) 107.61(16) no . . . C(3) C(9) H(7) 107.94(17) no . . . H(6) C(9) H(7) 109.5(2) no . . . C(10) C(11) H(12) 120.5(2) no . . . C(12) C(11) H(12) 120.9(2) no . . . C(11) C(12) H(13) 119.7(2) no . . . C(13) C(12) H(13) 119.2(2) no . . . C(13) C(14) H(14) 120.0(2) no . . . C(15) C(14) H(14) 119.8(2) no . . . C(10) C(15) H(15) 120.4(2) no . . . C(14) C(15) H(15) 120.7(2) no . . . C(13) C(16) H(16) 109.4(2) no . . . C(13) C(16) H(17) 109.7(2) no . . . C(13) C(16) H(18) 109.3(2) no . . . H(16) C(16) H(17) 109.5(3) no . . . H(16) C(16) H(18) 109.5(3) no . . . H(17) C(16) H(18) 109.5(3) no . . . C(17) C(18) H(19) 120.03(17) no . . . C(19) C(18) H(19) 120.72(18) no . . . C(18) C(19) H(20) 119.72(17) no . . . C(20) C(19) H(20) 119.27(17) no . . . C(20) C(21) H(21) 119.07(17) no . . . C(22) C(21) H(21) 119.75(18) no . . . C(17) C(22) H(22) 120.05(17) no . . . C(21) C(22) H(22) 120.78(17) no . . . C(20) C(23) H(23) 109.13(18) no . . . C(20) C(23) H(24) 109.51(18) no . . . C(20) C(23) H(25) 109.77(18) no . . . H(23) C(23) H(24) 109.5(2) no . . . H(23) C(23) H(25) 109.5(2) no . . . H(24) C(23) H(25) 109.5(2) no . . . C(24) C(25) H(26) 120.0 no . . . C(26) C(25) H(26) 120.6 no . . . C(25) C(26) H(27) 120.1 no . . . C(27) C(26) H(27) 120.0 no . . . C(26) C(27) H(28) 119.8 no . . . C(28) C(27) H(28) 119.5 no . . . C(27) C(28) H(29) 120.2 no . . . C(29) C(28) H(29) 119.9 no . . . C(24) C(29) H(30) 120.3 no . . . C(28) C(29) H(30) 120.7 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 O(1) S(1) N(1) C(1) -173.24(13) ? . . . . O(1) S(1) N(1) C(4) 17.03(16) ? . . . . O(1) S(1) C(10) C(11) 165.38(13) ? . . . . O(1) S(1) C(10) C(15) -13.98(16) ? . . . . O(2) S(1) N(1) C(1) -43.79(15) ? . . . . O(2) S(1) N(1) C(4) 146.47(14) ? . . . . O(2) S(1) C(10) C(11) 30.24(15) ? . . . . O(2) S(1) C(10) C(15) -149.12(13) ? . . . . N(1) S(1) C(10) C(11) -83.96(14) ? . . . . N(1) S(1) C(10) C(15) 96.68(14) ? . . . . C(10) S(1) N(1) C(1) 72.61(14) ? . . . . C(10) S(1) N(1) C(4) -97.12(14) ? . . . . O(3) S(2) N(2) C(5) -53.45(11) ? . . . . O(3) S(2) N(2) C(6) 161.55(10) ? . . . . O(3) S(2) C(17) C(18) -145.72(12) ? . . . . O(3) S(2) C(17) C(22) 35.22(14) ? . . . . O(4) S(2) N(2) C(5) 177.72(9) ? . . . . O(4) S(2) N(2) C(6) 32.72(11) ? . . . . O(4) S(2) C(17) C(18) -15.82(14) ? . . . . O(4) S(2) C(17) C(22) 165.12(11) ? . . . . N(2) S(2) C(17) C(18) 99.65(13) ? . . . . N(2) S(2) C(17) C(22) -79.40(13) ? . . . . C(17) S(2) N(2) C(5) 61.68(11) ? . . . . C(17) S(2) N(2) C(6) -83.32(11) ? . . . . O(5) S(3) C(9) C(3) 47.81(13) ? . . . . O(5) S(3) C(24) C(25) 155.57(11) ? . . . . O(5) S(3) C(24) C(29) -22.89(14) ? . . . . O(6) S(3) C(9) C(3) 177.16(11) ? . . . . O(6) S(3) C(24) C(25) 25.00(14) ? . . . . O(6) S(3) C(24) C(29) -153.46(12) ? . . . . C(9) S(3) C(24) C(25) -88.05(13) ? . . . . C(9) S(3) C(24) C(29) 93.49(13) ? . . . . C(24) S(3) C(9) C(3) -68.13(13) ? . . . . S(1) N(1) C(1) C(2) -172.37(11) ? . . . . S(1) N(1) C(4) C(3) 172.33(11) ? . . . . C(1) N(1) C(4) C(3) 1.47(17) ? . . . . C(4) N(1) C(1) C(2) -1.05(17) ? . . . . S(2) N(2) C(5) C(2) 151.58(9) ? . . . . S(2) N(2) C(6) C(7) 89.19(14) ? . . . . C(5) N(2) C(6) C(7) -56.00(16) ? . . . . C(6) N(2) C(5) C(2) -62.43(15) ? . . . . N(1) C(1) C(2) C(3) 0.22(17) ? . . . . N(1) C(1) C(2) C(5) 176.75(13) ? . . . . C(1) C(2) C(3) C(4) 0.67(17) ? . . . . C(1) C(2) C(3) C(9) 176.15(14) ? . . . . C(1) C(2) C(5) N(2) 114.66(15) ? . . . . C(3) C(2) C(5) N(2) -69.45(18) ? . . . . C(5) C(2) C(3) C(4) -175.80(13) ? . . . . C(5) C(2) C(3) C(9) -0.3(2) ? . . . . C(2) C(3) C(4) N(1) -1.29(17) ? . . . . C(2) C(3) C(9) S(3) 125.66(14) ? . . . . C(4) C(3) C(9) S(3) -59.80(19) ? . . . . C(9) C(3) C(4) N(1) -176.67(14) ? . . . . N(2) C(6) C(7) C(8) 130.44(17) ? . . . . S(1) C(10) C(11) C(12) -179.06(13) ? . . . . S(1) C(10) C(15) C(14) 178.63(13) ? . . . . C(11) C(10) C(15) C(14) -0.7(2) ? . . . . C(15) C(10) C(11) C(12) 0.3(2) ? . . . . C(10) C(11) C(12) C(13) 0.6(2) ? . . . . C(11) C(12) C(13) C(14) -1.1(2) ? . . . . C(11) C(12) C(13) C(16) 179.28(18) ? . . . . C(12) C(13) C(14) C(15) 0.7(2) ? . . . . C(16) C(13) C(14) C(15) -179.70(18) ? . . . . C(13) C(14) C(15) C(10) 0.2(2) ? . . . . S(2) C(17) C(18) C(19) -178.80(11) ? . . . . S(2) C(17) C(22) C(21) 178.09(11) ? . . . . C(18) C(17) C(22) C(21) -1.0(2) ? . . . . C(22) C(17) C(18) C(19) 0.2(2) ? . . . . C(17) C(18) C(19) C(20) 0.9(2) ? . . . . C(18) C(19) C(20) C(21) -1.2(2) ? . . . . C(18) C(19) C(20) C(23) -179.69(14) ? . . . . C(19) C(20) C(21) C(22) 0.5(2) ? . . . . C(23) C(20) C(21) C(22) 178.96(14) ? . . . . C(20) C(21) C(22) C(17) 0.6(2) ? . . . . S(3) C(24) C(25) C(26) -178.51(11) ? . . . . S(3) C(24) C(29) C(28) 178.29(11) ? . . . . C(25) C(24) C(29) C(28) -0.1(2) ? . . . . C(29) C(24) C(25) C(26) -0.08(17) ? . . . . C(24) C(25) C(26) C(27) 0.08(18) ? . . . . C(25) C(26) C(27) C(28) 0.1(2) ? . . . . C(26) C(27) C(28) C(29) -0.4(2) ? . . . . C(27) C(28) C(29) C(24) 0.4(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 O(1) C(8) 3.410(2) ? . 2_646 O(1) C(14) 3.482(2) ? . 2_656 O(2) C(16) 3.511(2) ? . 2_756 O(2) C(23) 3.485(2) ? . 4_454 O(3) O(6) 3.3784(17) ? . 3_657 O(3) C(9) 3.1985(19) ? . 3_657 O(3) C(23) 3.548(2) ? . 1_455 O(4) C(26) 3.3457(19) ? . 3_667 O(4) C(27) 3.166(2) ? . 3_667 O(5) C(11) 3.221(2) ? . 1_455 O(6) O(3) 3.3784(17) ? . 3_657 O(6) C(5) 3.5267(18) ? . 1_455 C(5) O(6) 3.5267(18) ? . 1_655 C(8) O(1) 3.410(2) ? . 2_656 C(9) O(3) 3.1985(19) ? . 3_657 C(11) O(5) 3.221(2) ? . 1_655 C(12) C(22) 3.598(2) ? . 3_757 C(14) O(1) 3.482(2) ? . 2_646 C(14) C(20) 3.484(2) ? . 3_757 C(15) C(20) 3.561(2) ? . 3_757 C(15) C(21) 3.543(2) ? . 3_757 C(16) O(2) 3.511(2) ? . 2_746 C(20) C(14) 3.484(2) ? . 3_757 C(20) C(15) 3.561(2) ? . 3_757 C(21) C(15) 3.543(2) ? . 3_757 C(22) C(12) 3.598(2) ? . 3_757 C(23) O(2) 3.485(2) ? . 4_555 C(23) O(3) 3.548(2) ? . 1_655 C(26) O(4) 3.3457(19) ? . 3_667 C(27) O(4) 3.166(2) ? . 3_667 S(1) H(14) 3.0609(19) ? . 2_656 S(1) H(25) 3.5893(19) ? . 4_454 S(1) H(29) 3.142 ? . 2_646 S(2) H(23) 3.1566(17) ? . 1_455 S(3) H(1) 3.5046(16) ? . 1_455 O(1) H(10) 2.664(2) ? . 2_646 O(1) H(14) 2.534(2) ? . 2_656 O(1) H(17) 3.565(2) ? . 2_656 O(1) H(29) 3.514 ? . 2_646 O(2) H(14) 3.241(2) ? . 2_656 O(2) H(15) 3.269(2) ? . 2_656 O(2) H(16) 2.825(2) ? . 2_756 O(2) H(18) 3.332(2) ? . 2_756 O(2) H(24) 3.499(2) ? . 4_454 O(2) H(25) 2.670(2) ? . 4_454 O(2) H(29) 2.913 ? . 2_646 O(3) H(7) 2.3210(19) ? . 3_657 O(3) H(13) 3.323(2) ? . 3_757 O(3) H(23) 2.767(2) ? . 1_455 O(3) H(24) 3.507(2) ? . 1_455 O(4) H(18) 3.363(2) ? . 3_757 O(4) H(23) 2.700(2) ? . 1_455 O(4) H(27) 2.843 ? . 3_667 O(4) H(28) 2.475 ? . 3_667 O(5) H(1) 2.930(2) ? . 1_455 O(5) H(12) 2.419(2) ? . 1_455 O(5) H(13) 3.409(2) ? . 1_455 O(5) H(16) 3.386(2) ? . 2_656 O(6) H(1) 3.372(2) ? . 1_455 O(6) H(2) 2.6668(18) ? . 1_455 O(6) H(3) 2.731(2) ? . 3_657 O(6) H(6) 3.593(2) ? . 3_657 O(6) H(22) 2.999(2) ? . 3_657 N(1) H(14) 3.169(2) ? . 2_656 N(1) H(21) 2.950(2) ? . 3_757 C(1) H(21) 2.994(2) ? . 3_757 C(1) H(22) 3.574(2) ? . 3_757 C(2) H(21) 2.885(2) ? . 3_757 C(3) H(21) 2.775(2) ? . 3_757 C(4) H(14) 3.320(2) ? . 2_656 C(4) H(21) 2.805(2) ? . 3_757 C(4) H(24) 3.291(2) ? . 3_757 C(6) H(20) 3.309(2) ? . 3_767 C(7) H(19) 3.315(2) ? . 3_767 C(7) H(20) 3.102(2) ? . 3_767 C(8) H(17) 3.388(2) ? . 1_565 C(8) H(19) 3.497(2) ? . 3_767 C(8) H(20) 3.324(2) ? . 3_767 C(9) H(6) 3.146(2) ? . 3_657 C(9) H(7) 3.399(2) ? . 3_657 C(9) H(21) 3.502(2) ? . 3_757 C(10) H(21) 3.438(2) ? . 3_757 C(10) H(29) 2.844 ? . 2_646 C(10) H(30) 3.516 ? . 2_646 C(11) H(16) 3.456(2) ? . 2_756 C(11) H(29) 3.085 ? . 2_646 C(12) H(30) 3.556 ? . 2_646 C(13) H(30) 3.222 ? . 2_646 C(14) H(30) 3.032 ? . 2_646 C(15) H(21) 3.569(2) ? . 3_757 C(15) H(24) 3.292(2) ? . 3_757 C(15) H(29) 3.389 ? . 2_646 C(15) H(30) 3.201 ? . 2_646 C(16) H(28) 3.409 ? . 1_645 C(16) H(29) 3.447 ? . 1_645 C(17) H(18) 3.547(2) ? . 3_757 C(18) H(17) 3.292(2) ? . 3_757 C(18) H(18) 3.528(2) ? . 3_757 C(19) H(14) 3.516(2) ? . 3_757 C(19) H(17) 3.568(2) ? . 3_757 C(19) H(26) 3.388 ? . 1_655 C(19) H(27) 3.307 ? . 1_655 C(20) H(14) 3.562(2) ? . 3_757 C(20) H(26) 3.013 ? . 1_655 C(21) H(26) 3.150 ? . 1_655 C(23) H(15) 3.453(2) ? . 3_757 C(23) H(18) 3.275(2) ? . 3_857 C(23) H(26) 3.499 ? . 1_655 C(23) H(28) 3.237 ? . 3_767 C(24) H(9) 3.044(2) ? . 1_455 C(25) H(9) 3.173(2) ? . 1_455 C(25) H(11) 3.094(2) ? . 1_455 C(26) H(9) 3.135(2) ? . 1_455 C(26) H(11) 3.220(2) ? . 1_455 C(26) H(19) 3.593(2) ? . 3_667 C(27) H(9) 2.967(2) ? . 1_455 C(27) H(17) 3.570(2) ? . 1_465 C(27) H(18) 3.319(2) ? . 1_465 C(27) H(25) 3.540(2) ? . 3_767 C(28) H(9) 2.838(2) ? . 1_455 C(28) H(17) 3.571(2) ? . 1_465 C(28) H(18) 3.580(2) ? . 1_465 C(29) H(9) 2.885(2) ? . 1_455 H(1) S(3) 3.5046(16) ? . 1_655 H(1) O(5) 2.930(2) ? . 1_655 H(1) O(6) 3.372(2) ? . 1_655 H(1) H(21) 3.554(2) ? . 3_757 H(1) H(22) 3.552(2) ? . 3_757 H(2) O(6) 2.6668(18) ? . 1_655 H(2) H(22) 3.551(2) ? . 3_757 H(3) O(6) 2.731(2) ? . 3_657 H(3) H(7) 3.482(2) ? . 3_657 H(3) H(21) 3.478(2) ? . 3_757 H(3) H(22) 3.519(2) ? . 3_757 H(4) H(20) 3.594(2) ? . 3_767 H(5) H(20) 2.740(2) ? . 3_767 H(5) H(27) 3.269 ? . 3_667 H(6) O(6) 3.593(2) ? . 3_657 H(6) C(9) 3.146(2) ? . 3_657 H(6) H(6) 2.797(2) ? . 3_657 H(6) H(7) 2.660(2) ? . 3_657 H(7) O(3) 2.3210(19) ? . 3_657 H(7) C(9) 3.399(2) ? . 3_657 H(7) H(3) 3.482(2) ? . 3_657 H(7) H(6) 2.660(2) ? . 3_657 H(7) H(7) 3.337(2) ? . 3_657 H(7) H(21) 3.179(2) ? . 3_757 H(7) H(23) 3.592(2) ? . 3_757 H(7) H(24) 3.568(2) ? . 3_757 H(8) H(13) 3.158(2) ? . 1_455 H(8) H(14) 3.180(2) ? . 2_656 H(8) H(21) 3.263(2) ? . 3_757 H(8) H(24) 3.004(2) ? . 3_757 H(9) C(24) 3.044(2) ? . 1_655 H(9) C(25) 3.173(2) ? . 1_655 H(9) C(26) 3.135(2) ? . 1_655 H(9) C(27) 2.967(2) ? . 1_655 H(9) C(28) 2.838(2) ? . 1_655 H(9) C(29) 2.885(2) ? . 1_655 H(9) H(17) 2.909(2) ? . 1_565 H(9) H(19) 3.336(2) ? . 3_767 H(9) H(28) 3.494 ? . 1_655 H(9) H(29) 3.303 ? . 1_655 H(9) H(30) 3.371 ? . 1_655 H(10) O(1) 2.664(2) ? . 2_656 H(10) H(15) 3.182(2) ? . 2_656 H(10) H(17) 3.532(2) ? . 1_565 H(10) H(20) 3.517(2) ? . 3_767 H(11) C(25) 3.094(2) ? . 1_655 H(11) C(26) 3.220(2) ? . 1_655 H(11) H(19) 2.982(2) ? . 3_767 H(11) H(20) 3.368(2) ? . 3_767 H(11) H(26) 3.151 ? . 1_655 H(11) H(27) 3.337 ? . 1_655 H(12) O(5) 2.419(2) ? . 1_655 H(12) H(16) 2.748(3) ? . 2_756 H(12) H(29) 3.285 ? . 2_646 H(13) O(3) 3.323(2) ? . 3_757 H(13) O(5) 3.409(2) ? . 1_655 H(13) H(8) 3.158(2) ? . 1_655 H(13) H(23) 3.552(2) ? . 3_857 H(13) H(24) 3.072(2) ? . 3_857 H(14) S(1) 3.0609(19) ? . 2_646 H(14) O(1) 2.534(2) ? . 2_646 H(14) O(2) 3.241(2) ? . 2_646 H(14) N(1) 3.169(2) ? . 2_646 H(14) C(4) 3.320(2) ? . 2_646 H(14) C(19) 3.516(2) ? . 3_757 H(14) C(20) 3.562(2) ? . 3_757 H(14) H(8) 3.180(2) ? . 2_646 H(14) H(20) 3.585(2) ? . 3_757 H(14) H(25) 3.459(2) ? . 3_757 H(14) H(30) 3.351 ? . 2_646 H(15) O(2) 3.269(2) ? . 2_646 H(15) C(23) 3.453(2) ? . 3_757 H(15) H(10) 3.182(2) ? . 2_646 H(15) H(24) 2.911(2) ? . 3_757 H(15) H(25) 3.392(2) ? . 3_757 H(16) O(2) 2.825(2) ? . 2_746 H(16) O(5) 3.386(2) ? . 2_646 H(16) C(11) 3.456(2) ? . 2_746 H(16) H(12) 2.748(3) ? . 2_746 H(16) H(29) 3.207 ? . 1_645 H(16) H(30) 3.565 ? . 2_646 H(17) O(1) 3.565(2) ? . 2_646 H(17) C(8) 3.388(2) ? . 1_545 H(17) C(18) 3.292(2) ? . 3_757 H(17) C(19) 3.568(2) ? . 3_757 H(17) C(27) 3.570(2) ? . 1_645 H(17) C(28) 3.571(2) ? . 1_645 H(17) H(9) 2.909(2) ? . 1_545 H(17) H(10) 3.532(2) ? . 1_545 H(17) H(19) 3.238(2) ? . 3_757 H(17) H(28) 3.336 ? . 1_645 H(17) H(29) 3.337 ? . 1_645 H(18) O(2) 3.332(2) ? . 2_746 H(18) O(4) 3.363(2) ? . 3_757 H(18) C(17) 3.547(2) ? . 3_757 H(18) C(18) 3.528(2) ? . 3_757 H(18) C(23) 3.275(2) ? . 3_857 H(18) C(27) 3.319(2) ? . 1_645 H(18) C(28) 3.580(2) ? . 1_645 H(18) H(19) 3.482(2) ? . 3_757 H(18) H(23) 3.047(2) ? . 3_857 H(18) H(24) 3.305(2) ? . 3_857 H(18) H(25) 2.938(2) ? . 3_857 H(18) H(28) 2.715 ? . 1_645 H(18) H(29) 3.227 ? . 1_645 H(19) C(7) 3.315(2) ? . 3_767 H(19) C(8) 3.497(2) ? . 3_767 H(19) C(26) 3.593(2) ? . 3_667 H(19) H(9) 3.336(2) ? . 3_767 H(19) H(11) 2.982(2) ? . 3_767 H(19) H(17) 3.238(2) ? . 3_757 H(19) H(18) 3.482(2) ? . 3_757 H(19) H(27) 3.321 ? . 3_667 H(19) H(28) 3.419 ? . 3_667 H(20) C(6) 3.309(2) ? . 3_767 H(20) C(7) 3.102(2) ? . 3_767 H(20) C(8) 3.324(2) ? . 3_767 H(20) H(4) 3.594(2) ? . 3_767 H(20) H(5) 2.740(2) ? . 3_767 H(20) H(10) 3.517(2) ? . 3_767 H(20) H(11) 3.368(2) ? . 3_767 H(20) H(14) 3.585(2) ? . 3_757 H(20) H(27) 3.128 ? . 1_655 H(20) H(28) 3.574 ? . 3_767 H(21) N(1) 2.950(2) ? . 3_757 H(21) C(1) 2.994(2) ? . 3_757 H(21) C(2) 2.885(2) ? . 3_757 H(21) C(3) 2.775(2) ? . 3_757 H(21) C(4) 2.805(2) ? . 3_757 H(21) C(9) 3.502(2) ? . 3_757 H(21) C(10) 3.438(2) ? . 3_757 H(21) C(15) 3.569(2) ? . 3_757 H(21) H(1) 3.554(2) ? . 3_757 H(21) H(3) 3.478(2) ? . 3_757 H(21) H(7) 3.179(2) ? . 3_757 H(21) H(8) 3.263(2) ? . 3_757 H(21) H(26) 3.436 ? . 1_655 H(22) O(6) 2.999(2) ? . 3_657 H(22) C(1) 3.574(2) ? . 3_757 H(22) H(1) 3.552(2) ? . 3_757 H(22) H(2) 3.551(2) ? . 3_757 H(22) H(3) 3.519(2) ? . 3_757 H(23) S(2) 3.1566(17) ? . 1_655 H(23) O(3) 2.767(2) ? . 1_655 H(23) O(4) 2.700(2) ? . 1_655 H(23) H(7) 3.592(2) ? . 3_757 H(23) H(13) 3.552(2) ? . 3_857 H(23) H(18) 3.047(2) ? . 3_857 H(23) H(26) 2.987 ? . 1_655 H(23) H(27) 3.366 ? . 1_655 H(23) H(28) 2.823 ? . 3_767 H(24) O(2) 3.499(2) ? . 4_555 H(24) O(3) 3.507(2) ? . 1_655 H(24) C(4) 3.291(2) ? . 3_757 H(24) C(15) 3.292(2) ? . 3_757 H(24) H(7) 3.568(2) ? . 3_757 H(24) H(8) 3.004(2) ? . 3_757 H(24) H(13) 3.072(2) ? . 3_857 H(24) H(15) 2.911(2) ? . 3_757 H(24) H(18) 3.305(2) ? . 3_857 H(25) S(1) 3.5893(18) ? . 4_555 H(25) O(2) 2.670(2) ? . 4_555 H(25) C(27) 3.540(2) ? . 3_767 H(25) H(14) 3.459(2) ? . 3_757 H(25) H(15) 3.392(2) ? . 3_757 H(25) H(18) 2.938(2) ? . 3_857 H(25) H(28) 2.785 ? . 3_767 H(25) H(29) 3.400 ? . 3_767 H(26) C(19) 3.388 ? . 1_455 H(26) C(20) 3.013 ? . 1_455 H(26) C(21) 3.150 ? . 1_455 H(26) C(23) 3.499 ? . 1_455 H(26) H(11) 3.151 ? . 1_455 H(26) H(21) 3.436 ? . 1_455 H(26) H(23) 2.987 ? . 1_455 H(27) O(4) 2.843 ? . 3_667 H(27) C(19) 3.307 ? . 1_455 H(27) H(5) 3.269 ? . 3_667 H(27) H(11) 3.337 ? . 1_455 H(27) H(19) 3.321 ? . 3_667 H(27) H(20) 3.128 ? . 1_455 H(27) H(23) 3.366 ? . 1_455 H(27) H(27) 3.250 ? . 3_667 H(27) H(28) 3.375 ? . 3_667 H(28) O(4) 2.475 ? . 3_667 H(28) C(16) 3.409 ? . 1_465 H(28) C(23) 3.237 ? . 3_767 H(28) H(9) 3.494 ? . 1_455 H(28) H(17) 3.336 ? . 1_465 H(28) H(18) 2.715 ? . 1_465 H(28) H(19) 3.419 ? . 3_667 H(28) H(20) 3.574 ? . 3_767 H(28) H(23) 2.823 ? . 3_767 H(28) H(25) 2.785 ? . 3_767 H(28) H(27) 3.375 ? . 3_667 H(29) S(1) 3.142 ? . 2_656 H(29) O(1) 3.514 ? . 2_656 H(29) O(2) 2.913 ? . 2_656 H(29) C(10) 2.844 ? . 2_656 H(29) C(11) 3.085 ? . 2_656 H(29) C(15) 3.389 ? . 2_656 H(29) C(16) 3.447 ? . 1_465 H(29) H(9) 3.303 ? . 1_455 H(29) H(12) 3.285 ? . 2_656 H(29) H(16) 3.207 ? . 1_465 H(29) H(17) 3.337 ? . 1_465 H(29) H(18) 3.227 ? . 1_465 H(29) H(25) 3.400 ? . 3_767 H(30) C(10) 3.516 ? . 2_656 H(30) C(12) 3.556 ? . 2_656 H(30) C(13) 3.222 ? . 2_656 H(30) C(14) 3.032 ? . 2_656 H(30) C(15) 3.201 ? . 2_656 H(30) H(9) 3.371 ? . 1_455 H(30) H(14) 3.351 ? . 2_656 H(30) H(16) 3.565 ? . 2_656 #============================================================================== # 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 #==============================================================================