# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2004 data_global #============================================================================== # 0. AUDIT DETAILS _audit_creation_date 'Aug 9 11:41:44 2004' _audit_creation_method 'PLATON option' _audit_update_record ; ? ; _journal_coden_Cambridge 440 _publ_contact_author_name 'Dr Mercedes Crego Calama' _publ_contact_author_address ; Institute of Nanotechnology University of Twente Enschede NETHERLANDS ; _publ_contact_author_email M.CREGOCALAMA@UTWENTE.NL _publ_requested_journal 'New Journal of Chemistry' _publ_section_title ; Multiple ionic interactions for noncovalent synthesis of molecular capsules in polar solvents ; loop_ _publ_author_name 'Francesca Corbellini' 'van Leeuwen,Fijs W. B.' 'Hans Beijleveld' 'Huub Kooijman' 'Anthony L. Spek' 'Willem Verboom' 'Mercedes Crego-Calama' 'David N. Reinhoudt' #=============================================================================== # 4. TEXT _publ_section_references ; Nonius (1998). Collect Software, Nonius B.V., Delft, The Netherlands. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C.W. Carter & R.M. Sweet, pp. 307-326. London: Academic Press. Sheldrick, G.M. SHELXL97. Program for crystal structure refinement. University of Gottingen, Germany, 1997. Sheldrick, G.M. SHELXS86. Program for Crystal Structure solution. University of Gottingen, Germany, 1986. Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13. Wilson, A.J.C. (1992) Ed. International Tables for Crystallography, Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands. ; _publ_section_acknowledgements ; This work was supported in part (ALS) by the Council for the Chemical Sciences of the Netherlands Organization for Scientific Research (CW-NWO). ; #=============================================================================== data_1a.2d _database_code_depnum_ccdc_archive 'CCDC 253844' #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C60 H92 N8 O8, C24 H12 O16 S8, 8(C2 H6 O S), 0.776(H2 O)' _chemical_formula_structural ? _chemical_formula_sum 'C200 H307.10 N16 O65.55 S32' _chemical_formula_iupac ? _chemical_formula_weight 5010.79 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 18.061(2) _cell_length_b 20.378(2) _cell_length_c 25.193(4) _cell_angle_alpha 69.128(15) _cell_angle_beta 69.681(15) _cell_angle_gamma 69.840(18) _cell_volume 7862(2) _cell_formula_units_Z 1 _cell_measurement_temperature 150 _cell_measurement_reflns_used 1644 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 20.0 _cell_special_details ; Quoted _cell_measurement_* data items refer to the initial cell determination. The cell parameters as reported in _cell_* are based on the complete data set. ; _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.058 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 2656 _exptl_absorpt_coefficient_mu 0.279 _exptl_crystal_density_meas_temp ? # Permitted for _exptl_absorpt_correction_type : # analytical 'analytical from crystal shape' # Example: de Meulenaer&Tompa: ABST # cylinder 'cylindrical' # gaussian 'Gaussian from crystal shape' # Example: PLATON/ABSG # integration 'integration from crystal shape' # multi-scan 'symmetry-related measurements' # Example: SADABS, MULABS # none 'no absorption corr. applied' # numerical 'numerical from crystal shape' # psi-scan 'psi-scan corrections' # Example: PLATON/ABSP # refdelf 'refined from delta-F' # Example: SHELXA, DIFABS, DELABS # sphere 'spherical' # Example: PLATON/ABSS _exptl_absorpt_correction_type none # Example: '(North, Phillips & Mathews, 1968)' _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 150 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD area detector' _diffrn_measurement_method '\f scans and \w scans with \k offset' _diffrn_detector_area_resol_mean 18.4 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number 155176 _diffrn_reflns_av_R_equivalents 0.0831 _diffrn_reflns_av_sigmaI/netI 0.0728 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.11 _diffrn_reflns_theta_max 25.25 _diffrn_reflns_theta_full 25.25 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_reduction_process ; ? ; # number of unique reflections _reflns_number_total 28453 # number of reflections > n sig(I) _reflns_number_gt 17719 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Collect (Nonius, 1998)' _computing_cell_refinement 'Denzo (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2003)' _computing_publication_material 'PLATON (Spek, 2003)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement on F^2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2, conventional R-factors R are based on F, with F set to zero for negative F^2. The observed criterion of F^2 > 2sigma(F^2) is used only for calculating -R-factor-obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(F~o~^2^)+(0.1P)^2^+10P] where P=(F~o~^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom # Permitted for _refine_ls_hydrogen_treatment : # refall - refined all H parameters # refxyz - refined H coordinates only # refU - refined H U only # noref - no refinement of H parameters # constr - H parameters constrained # mixed - some constrained, some independent # undef - H-atom parameters not defined _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack . _refine_ls_number_reflns 28453 _refine_ls_number_parameters 1379 _refine_ls_number_restraints 676 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.1427 _refine_ls_R_factor_gt 0.0995 _refine_ls_wR_factor_ref 0.2676 _refine_ls_wR_factor_gt 0.2518 _refine_ls_goodness_of_fit_ref 1.282 _refine_ls_restrained_S_all 1.313 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 2.279 _refine_diff_density_min -1.298 _refine_diff_density_rms 0.100 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags O1 O Uani 0.6418(2) 0.17838(19) 0.39525(13) 1.000 0.0436(12) . . O2A O Uiso 0.5374(5) 0.2372(5) 0.4927(6) 0.685(4) 0.166(5) . . O21 O Uani 0.62513(18) 0.16762(18) 0.27260(15) 1.000 0.0399(12) . . O22 O Uani 0.4974(3) 0.1119(3) 0.2692(2) 1.000 0.087(3) . . O41 O Uani 0.53908(17) 0.31243(19) 0.18648(14) 1.000 0.0392(11) . . O42A O Uiso 0.3709(4) 0.3190(5) 0.2239(3) 0.685(4) 0.108(3) . . O61 O Uani 0.5908(2) 0.33085(19) 0.29439(16) 1.000 0.0441(12) . . O62A O Uiso 0.4210(4) 0.4211(4) 0.2920(3) 0.685(4) 0.102(3) . . N1 N Uani 0.9930(3) 0.1545(2) 0.21241(19) 1.000 0.0415(16) . . N2 N Uani 0.9986(3) 0.2191(3) 0.2690(2) 1.000 0.0487(17) . . N21 N Uani 0.8506(3) -0.1326(2) 0.2263(2) 1.000 0.0463(17) . . N22 N Uani 0.8483(3) -0.0694(2) 0.13131(19) 1.000 0.0354(16) . . N41 N Uani 0.9281(2) 0.2398(2) 0.0860(2) 1.000 0.0371(16) . . N42 N Uani 0.8914(3) 0.3641(2) 0.0514(2) 1.000 0.0432(17) . . N61 N Uani 0.8392(3) 0.5193(3) 0.2474(2) 1.000 0.0538(17) . . N62 N Uani 0.7407(3) 0.6024(3) 0.2015(2) 1.000 0.0550(19) . . C1 C Uani 0.7185(3) 0.1815(3) 0.35884(18) 1.000 0.0356(17) . . C2 C Uani 0.7458(3) 0.2424(3) 0.3471(2) 1.000 0.0347(17) . . C3 C Uani 0.8234(3) 0.2435(3) 0.3122(2) 1.000 0.0375(17) . . C4 C Uani 0.8734(3) 0.1860(3) 0.2889(2) 1.000 0.0330(17) . . C5 C Uani 0.8423(3) 0.1282(3) 0.2990(2) 1.000 0.0352(17) . . C6 C Uani 0.7658(3) 0.1243(3) 0.3331(2) 1.000 0.0344(17) . . C7 C Uani 0.7328(3) 0.0612(3) 0.3424(2) 1.000 0.0358(17) . . C8 C Uani 0.9590(3) 0.1863(3) 0.2553(2) 1.000 0.0371(17) . . C9 C Uani 1.0806(4) 0.2271(4) 0.2379(3) 1.000 0.077(3) . . C10 C Uani 1.1434(6) 0.1633(6) 0.2587(5) 1.000 0.153(5) . . C11 C Uani 1.1344(14) 0.1441(13) 0.3226(5) 1.000 0.357(13) . . C12 C Uani 0.6405(3) 0.1434(3) 0.45647(17) 1.000 0.069(3) . . C13 C Uani 0.5546(4) 0.1627(4) 0.4918(3) 1.000 0.118(5) . . C14A C Uiso 0.4584(7) 0.2697(6) 0.5247(8) 0.685(4) 0.177(8) . . C15A C Uiso 0.4514(9) 0.3480(6) 0.5124(8) 0.685(4) 0.148(7) . . C21 C Uani 0.6799(3) 0.1107(2) 0.2510(2) 1.000 0.0343(17) . . C22 C Uani 0.7302(3) 0.0553(3) 0.2844(2) 1.000 0.0344(17) . . C23 C Uani 0.7797(3) -0.0022(3) 0.2617(2) 1.000 0.0335(17) . . C24 C Uani 0.7822(3) -0.0055(3) 0.2067(2) 1.000 0.0338(17) . . C25 C Uani 0.7371(3) 0.0543(3) 0.1724(2) 1.000 0.0369(17) . . C26 C Uani 0.6875(3) 0.1134(3) 0.1929(2) 1.000 0.0336(17) . . C27 C Uani 0.6417(3) 0.1811(3) 0.1543(2) 1.000 0.0374(17) . . C28 C Uani 0.8289(3) -0.0720(3) 0.1872(2) 1.000 0.0361(17) . . C29 C Uani 0.8936(2) -0.1328(3) 0.1070(2) 1.000 0.0364(17) . . C30 C Uani 0.9842(2) -0.1483(3) 0.0930(2) 1.000 0.0388(17) . . C31 C Uani 1.0257(3) -0.2132(3) 0.0699(3) 1.000 0.050(2) . . C32 C Uani 0.5580(3) 0.1475(3) 0.3210(2) 1.000 0.066(3) . . C33 C Uani 0.4860(2) 0.1644(4) 0.2993(3) 1.000 0.076(3) . . C34 C Uani 0.4376(5) 0.1273(6) 0.2373(4) 1.000 0.156(7) . . C35 C Uani 0.4595(9) 0.0694(8) 0.2085(6) 1.000 0.211(10) . . C41 C Uani 0.6209(2) 0.3089(3) 0.1607(2) 1.000 0.0341(17) . . C42 C Uani 0.6728(3) 0.2461(3) 0.1433(2) 1.000 0.0323(17) . . C43 C Uani 0.7542(3) 0.2453(3) 0.1162(2) 1.000 0.0329(17) . . C44 C Uani 0.7850(3) 0.3031(3) 0.1076(2) 1.000 0.0316(17) . . C45 C Uani 0.7335(3) 0.3624(3) 0.1290(2) 1.000 0.0346(17) . . C46 C Uani 0.6514(3) 0.3657(3) 0.1559(2) 1.000 0.0336(17) . . C47 C Uani 0.5994(3) 0.4291(3) 0.1815(3) 1.000 0.0418(19) . . C48 C Uani 0.8729(3) 0.3022(3) 0.0800(2) 1.000 0.0334(17) . . C49 C Uani 0.9719(3) 0.3777(3) 0.0361(3) 1.000 0.057(2) . . C50 C Uani 0.9725(5) 0.4253(4) 0.0688(4) 1.000 0.094(4) . . C51 C Uani 0.9495(6) 0.3946(7) 0.1334(4) 1.000 0.160(8) . . C52 C Uani 0.4872(2) 0.3467(4) 0.1469(2) 1.000 0.077(3) . . C53 C Uani 0.4038(2) 0.3764(4) 0.1786(3) 1.000 0.090(3) . . C54A C Uiso 0.2896(6) 0.3406(7) 0.2603(6) 0.685(4) 0.172(8) . . C55A C Uiso 0.2784(9) 0.2845(9) 0.3169(5) 0.685(4) 0.155(7) . . C61 C Uani 0.6353(3) 0.3804(3) 0.2804(2) 1.000 0.0402(17) . . C62 C Uani 0.6376(3) 0.4325(3) 0.2254(2) 1.000 0.0391(17) . . C63 C Uani 0.6824(3) 0.4830(3) 0.2100(2) 1.000 0.0406(17) . . C64 C Uani 0.7254(3) 0.4807(3) 0.2479(3) 1.000 0.0426(19) . . C65 C Uani 0.7258(3) 0.4260(3) 0.3002(2) 1.000 0.0406(17) . . C66 C Uani 0.6821(3) 0.3744(3) 0.3165(2) 1.000 0.0385(17) . . C67 C Uani 0.6898(3) 0.3090(3) 0.3691(2) 1.000 0.0414(17) . . C68 C Uani 0.7714(4) 0.5368(3) 0.2317(3) 1.000 0.046(2) . . C69 C Uani 0.7812(5) 0.6617(4) 0.1737(3) 1.000 0.079(3) . . C70 C Uani 0.8414(5) 0.6574(6) 0.1166(3) 1.000 0.116(5) . . C71 C Uani 0.8097(5) 0.6442(5) 0.0755(3) 1.000 0.088(3) . . C72A C Uiso 0.5194(3) 0.3366(4) 0.3426(3) 0.685(4) 0.071(3) . . C73A C Uiso 0.4468(3) 0.3466(4) 0.3237(5) 0.685(4) 0.110(5) . . C74A C Uiso 0.3664(10) 0.4720(6) 0.3247(5) 0.685(4) 0.144(6) . . C75A C Uiso 0.3281(12) 0.5373(7) 0.2837(8) 0.685(4) 0.184(9) . . O62B O Uiso 0.4806(10) 0.4030(8) 0.3804(6) 0.315(4) 0.1020 . . C14B C Uiso 0.5575(12) 0.0558(16) 0.466(2) 0.315(4) 0.1770 . . C15B C Uiso 0.5008(18) 0.0186(14) 0.4649(16) 0.315(4) 0.1480 . . C54B C Uiso 0.3288(14) 0.4590(19) 0.2422(16) 0.315(4) 0.1720 . . C55B C Uiso 0.3355(18) 0.5235(16) 0.2525(17) 0.315(4) 0.1550 . . C72B C Uiso 0.5675(7) 0.2945(6) 0.3557(3) 0.315(4) 0.0710 . . C73B C Uiso 0.4829(8) 0.3314(10) 0.3815(6) 0.315(4) 0.1100 . . C74B C Uiso 0.508(2) 0.4114(12) 0.4242(13) 0.315(4) 0.1440 . . C75B C Uiso 0.507(3) 0.4887(14) 0.4105(18) 0.315(4) 0.1840 . . O42B O Uiso 0.4035(7) 0.4313(8) 0.2024(8) 0.315(4) 0.1080 . . O2B O Uiso 0.5104(6) 0.1199(10) 0.4856(11) 0.315(4) 0.1660 . . S111 S Uani 0.46373(8) 1.19202(7) 0.04542(7) 1.000 0.0421(5) . . S112 S Uani 0.79392(7) 1.10030(7) -0.00265(6) 1.000 0.0332(4) . . S121 S Uani 0.61362(8) 0.89756(7) 0.10875(6) 1.000 0.0368(4) . . S122 S Uani 0.84843(8) 0.80138(8) -0.07433(7) 1.000 0.0410(5) . . O111 O Uani 0.4706(2) 1.03420(19) 0.09343(17) 1.000 0.0451(14) . . O112 O Uani 0.8122(2) 1.1137(2) -0.06608(16) 1.000 0.0458(12) . . O113 O Uani 0.8505(2) 1.0363(2) 0.02320(16) 1.000 0.0446(12) . . O114 O Uani 0.7825(2) 1.1635(2) 0.01581(19) 1.000 0.0521(16) . . O121 O Uani 0.50064(19) 0.86877(19) 0.05586(17) 1.000 0.0411(11) . . O122 O Uani 0.8523(2) 0.8602(2) -0.12863(19) 1.000 0.0563(16) . . O123 O Uani 0.8646(2) 0.7318(2) -0.08411(18) 1.000 0.0457(14) . . O124 O Uani 0.8972(2) 0.8019(2) -0.03915(19) 1.000 0.0516(16) . . C111 C Uani 0.5459(3) 1.0457(3) 0.0723(2) 1.000 0.0336(17) . . C112 C Uani 0.5510(3) 1.1176(3) 0.0461(2) 1.000 0.0364(17) . . C113 C Uani 0.6263(3) 1.1337(3) 0.0228(2) 1.000 0.0336(17) . . C114 C Uani 0.6980(3) 1.0784(3) 0.0265(2) 1.000 0.0290(17) . . C115 C Uani 0.6933(3) 1.0074(3) 0.0522(2) 1.000 0.0344(17) . . C116 C Uani 0.6180(3) 0.9903(3) 0.0743(2) 1.000 0.0342(17) . . C121 C Uani 0.5816(3) 0.8552(3) 0.0272(2) 1.000 0.0345(17) . . C122 C Uani 0.6414(3) 0.8645(3) 0.0458(2) 1.000 0.0331(17) . . C123 C Uani 0.7235(3) 0.8470(3) 0.0154(2) 1.000 0.0351(17) . . C124 C Uani 0.7454(3) 0.8218(3) -0.0337(2) 1.000 0.0330(17) . . C125 C Uani 0.6857(3) 0.8145(3) -0.0523(2) 1.000 0.0354(17) . . C126 C Uani 0.3950(3) 1.1708(3) 0.0219(2) 1.000 0.0345(17) . . S211 S Uani 0.14988(9) 0.45379(8) 0.36986(6) 1.000 0.0451(5) . . S212 S Uani -0.07403(10) 0.66335(8) 0.25807(6) 1.000 0.0436(5) . . S221 S Uani 0.00590(11) 0.71900(8) 0.42392(6) 1.000 0.0500(5) . . S222 S Uani 0.08402(10) 0.66189(9) 0.62773(7) 1.000 0.0500(6) . . O211 O Uani 0.1155(2) 0.5694(2) 0.43406(17) 1.000 0.0499(14) . . O212 O Uani -0.1578(3) 0.6799(3) 0.29040(19) 1.000 0.0655(17) . . O213 O Uani -0.0507(3) 0.72717(19) 0.21564(16) 1.000 0.0492(14) . . O214 O Uani -0.0524(3) 0.6033(2) 0.23301(18) 1.000 0.0533(16) . . O221 O Uani -0.1088(2) 0.6245(2) 0.49808(17) 1.000 0.0504(16) . . O222 O Uani 0.1668(3) 0.6448(3) 0.5944(2) 1.000 0.0698(19) . . O223 O Uani 0.0686(3) 0.6144(2) 0.68682(18) 1.000 0.0589(17) . . O224 O Uani 0.0536(3) 0.7381(2) 0.62686(19) 1.000 0.0679(19) . . C211 C Uani 0.0732(3) 0.5878(3) 0.3938(2) 1.000 0.0390(19) . . C212 C Uani 0.0826(3) 0.5424(3) 0.3601(2) 1.000 0.0397(17) . . C213 C Uani 0.0387(3) 0.5676(3) 0.3170(2) 1.000 0.0405(19) . . C214 C Uani -0.0145(3) 0.6341(3) 0.3098(2) 1.000 0.0394(19) . . C215 C Uani -0.0278(4) 0.6786(3) 0.3449(2) 1.000 0.0431(19) . . C216 C Uani 0.0177(4) 0.6550(3) 0.3864(2) 1.000 0.0416(19) . . C221 C Uani -0.0649(4) 0.6302(3) 0.5294(3) 1.000 0.0444(19) . . C222 C Uani -0.0069(4) 0.6705(3) 0.4995(2) 1.000 0.0437(19) . . C223 C Uani 0.0388(4) 0.6788(3) 0.5291(2) 1.000 0.0438(19) . . C224 C Uani 0.0255(4) 0.6482(3) 0.5904(2) 1.000 0.0425(19) . . C225 C Uani -0.0324(4) 0.6107(3) 0.6199(2) 1.000 0.0426(19) . . C226 C Uani 0.0767(3) 0.4003(3) 0.4099(2) 1.000 0.0383(17) . . S361 S Uiso 0.54030(14) 0.71337(13) 0.15864(10) 0.776(3) 0.0663(7) . . O362 O Uiso 0.5905(4) 0.6471(3) 0.1888(3) 0.776(3) 0.095(2) . . C363 C Uiso 0.5146(8) 0.6917(6) 0.1071(5) 0.776(3) 0.123(5) . . C364 C Uiso 0.4433(5) 0.7298(7) 0.2062(5) 0.776(3) 0.120(5) . . O366 O Uiso 0.5938(7) 0.6543(13) 0.1523(10) 0.224(3) 0.0950 . . C367 C Uiso 0.4550(17) 0.693(2) 0.1263(11) 0.224(3) 0.1230 . . C368 C Uiso 0.4642(17) 0.7179(19) 0.2194(16) 0.224(3) 0.1200 . . S365 S Uiso 0.5087(5) 0.6524(4) 0.1803(4) 0.224(3) 0.0660 . . S371 S Uiso 0.2266(2) 0.17708(17) 0.59072(14) 0.797(5) 0.0990(11) . . O372 O Uiso 0.1713(4) 0.1616(3) 0.6492(2) 0.797(5) 0.076(2) . . C373 C Uiso 0.2468(7) 0.2600(4) 0.5769(5) 0.797(5) 0.108(4) . . C374 C Uiso 0.3233(5) 0.1209(7) 0.5934(6) 0.797(5) 0.167(7) . . O376 O Uiso 0.1998(12) 0.1626(13) 0.6570(9) 0.203(5) 0.0760 . . C377 C Uiso 0.275(2) 0.2655(11) 0.6019(16) 0.203(5) 0.1080 . . C378 C Uiso 0.273(3) 0.179(3) 0.5461(8) 0.203(5) 0.1670 . . S375 S Uiso 0.2762(7) 0.1752(7) 0.6154(5) 0.203(5) 0.0990 . . S301 S Uani 0.97164(8) 0.02975(7) 0.13788(6) 1.000 0.0391(5) . . O302 O Uani 0.9263(2) 0.09602(19) 0.16094(16) 1.000 0.0395(12) . . C303 C Uani 0.9988(4) 0.0640(3) 0.0600(2) 1.000 0.052(2) . . C304 C Uani 1.0718(4) 0.0030(3) 0.1477(3) 1.000 0.060(3) . . S311 S Uani 0.32547(9) 0.93449(9) 0.16263(7) 1.000 0.0551(6) . . O312 O Uani 0.4177(2) 0.9138(2) 0.15598(16) 1.000 0.0438(12) . . C313 C Uani 0.2873(5) 1.0105(5) 0.1902(4) 1.000 0.085(3) . . C314 C Uani 0.3121(4) 0.9766(4) 0.0916(3) 1.000 0.059(2) . . S321 S Uani 0.23918(11) 0.45050(10) 0.52652(7) 1.000 0.0579(6) . . O322 O Uani 0.2246(2) 0.4473(2) 0.47187(18) 1.000 0.0541(17) . . C323 C Uani 0.2578(6) 0.5380(5) 0.5068(4) 1.000 0.096(4) . . C324 C Uani 0.1418(4) 0.4708(4) 0.5750(3) 1.000 0.070(3) . . S331 S Uani 0.28175(13) 0.44679(11) -0.02027(9) 1.000 0.0754(8) . . O332 O Uani 0.2013(3) 0.4968(3) -0.0124(3) 1.000 0.090(2) . . C333 C Uani 0.3372(6) 0.4842(5) -0.0065(5) 1.000 0.127(4) . . C334 C Uani 0.2776(6) 0.3745(4) 0.0453(4) 1.000 0.101(4) . . S341 S Uani 0.14428(13) 0.52602(13) 0.16391(10) 1.000 0.0819(9) . . O342 O Uani 0.2318(3) 0.4963(4) 0.1345(3) 1.000 0.103(3) . . C343 C Uani 0.0948(6) 0.5757(6) 0.1079(4) 1.000 0.121(4) . . C344 C Uani 0.0985(7) 0.4561(6) 0.1928(6) 1.000 0.156(6) . . S351 S Uani 0.16597(16) 0.71621(14) 0.24262(11) 1.000 0.0981(10) . . O352 O Uani 0.2464(5) 0.7283(5) 0.2311(3) 1.000 0.145(4) . . C353 C Uani 0.1004(7) 0.8028(5) 0.2260(5) 1.000 0.119(5) . . C354 C Uani 0.1659(7) 0.6947(7) 0.1828(6) 1.000 0.140(6) . . O99 O Uani 0.3152(6) 0.7900(7) 0.1162(5) 0.776(3) 0.190(6) . . H11B H Uiso 1.08100 0.13410 0.34400 1.000 0.5320 calc R H11A H Uiso 1.17750 0.10100 0.33360 1.000 0.5320 calc R H12B H Uiso 0.66040 0.09010 0.46300 1.000 0.0830 calc R H11C H Uiso 1.13880 0.18470 0.33260 1.000 0.5320 calc R H12A H Uiso 0.67620 0.16020 0.46830 1.000 0.0830 calc R H14A H Uiso 0.45120 0.24610 0.56730 0.685(4) 0.2120 calc R H14B H Uiso 0.41540 0.26330 0.51230 0.685(4) 0.2120 calc R H15A H Uiso 0.39830 0.37070 0.53490 0.685(4) 0.2220 calc R H15B H Uiso 0.45650 0.37130 0.47030 0.685(4) 0.2220 calc R H15C H Uiso 0.49490 0.35390 0.52380 0.685(4) 0.2220 calc R H22 H Uiso 0.83340 -0.02720 0.10660 1.000 0.0420 calc R H23 H Uiso 0.81320 -0.04100 0.28430 1.000 0.0400 calc R H25 H Uiso 0.74080 0.05430 0.13380 1.000 0.0430 calc R H27A H Uiso 0.64920 0.17240 0.11630 1.000 0.0450 calc R H27B H Uiso 0.58260 0.19110 0.17390 1.000 0.0450 calc R H29A H Uiso 0.87800 -0.12450 0.07070 1.000 0.0440 calc R H29B H Uiso 0.87640 -0.17630 0.13570 1.000 0.0440 calc R H30A H Uiso 1.00220 -0.10560 0.06350 1.000 0.0470 calc R H13A H Uiso 0.51680 0.15790 0.47360 0.685(4) 0.1420 calc R H13B H Uiso 0.54810 0.13030 0.53220 0.685(4) 0.1420 calc R H2 H Uiso 0.97340 0.23740 0.29930 1.000 0.0590 calc R H3 H Uiso 0.84330 0.28460 0.30380 1.000 0.0450 calc R H5 H Uiso 0.87540 0.08990 0.28160 1.000 0.0420 calc R H7A H Uiso 0.67710 0.06760 0.36890 1.000 0.0430 calc R H7B H Uiso 0.76770 0.01570 0.36160 1.000 0.0430 calc R H9A H Uiso 1.08710 0.27060 0.24310 1.000 0.0930 calc R H9B H Uiso 1.08850 0.23500 0.19540 1.000 0.0930 calc R H10A H Uiso 1.19780 0.17280 0.23750 1.000 0.1830 calc R H10B H Uiso 1.14100 0.12130 0.24880 1.000 0.1830 calc R H35B H Uiso 0.45930 0.02270 0.23830 1.000 0.3210 calc R H35C H Uiso 0.51400 0.06730 0.18150 1.000 0.3210 calc R H42 H Uiso 0.85190 0.40110 0.04030 1.000 0.0520 calc R H43 H Uiso 0.78980 0.20420 0.10320 1.000 0.0390 calc R H45 H Uiso 0.75500 0.40090 0.12510 1.000 0.0410 calc R H47A H Uiso 0.54340 0.42280 0.20140 1.000 0.0500 calc R H47B H Uiso 0.59600 0.47490 0.14960 1.000 0.0500 calc R H49A H Uiso 0.98790 0.40080 -0.00660 1.000 0.0680 calc R H49B H Uiso 1.01260 0.33090 0.04500 1.000 0.0680 calc R H50A H Uiso 1.02780 0.43320 0.05670 1.000 0.1130 calc R H50B H Uiso 0.93400 0.47310 0.05800 1.000 0.1130 calc R H51A H Uiso 0.95060 0.42820 0.15270 1.000 0.2390 calc R H51B H Uiso 0.98830 0.34790 0.14440 1.000 0.2390 calc R H51C H Uiso 0.89440 0.38750 0.14570 1.000 0.2390 calc R H52A H Uiso 0.48700 0.31090 0.12890 1.000 0.0920 calc R H52B H Uiso 0.50850 0.38630 0.11510 1.000 0.0920 calc R H53A H Uiso 0.40410 0.41240 0.19650 0.685(4) 0.1080 calc R H53B H Uiso 0.36900 0.40140 0.15070 0.685(4) 0.1080 calc R H54A H Uiso 0.24850 0.34680 0.24010 0.685(4) 0.2060 calc R H54B H Uiso 0.28210 0.38760 0.26730 0.685(4) 0.2060 calc R H55A H Uiso 0.22700 0.30230 0.34380 0.685(4) 0.2320 calc R H55B H Uiso 0.32380 0.27350 0.33400 0.685(4) 0.2320 calc R H55C H Uiso 0.27680 0.24040 0.31040 0.685(4) 0.2320 calc R H62 H Uiso 0.69130 0.61130 0.19760 1.000 0.0660 calc R H63 H Uiso 0.68400 0.51930 0.17360 1.000 0.0480 calc R H65 H Uiso 0.75640 0.42390 0.32510 1.000 0.0480 calc R H67A H Uiso 0.63530 0.30040 0.39140 1.000 0.0500 calc R H67B H Uiso 0.71320 0.31770 0.39540 1.000 0.0500 calc R H69A H Uiso 0.80930 0.66230 0.20100 1.000 0.0940 calc R H69B H Uiso 0.73910 0.70820 0.16760 1.000 0.0940 calc R H70A H Uiso 0.87860 -0.17250 0.21530 1.000 0.0690 calc R H70B H Uiso 0.83710 -0.13340 0.26360 1.000 0.0690 calc R H70C H Uiso 0.98010 0.23850 0.07030 1.000 0.0560 calc R H70D H Uiso 0.91290 0.19920 0.10570 1.000 0.0560 calc R H70E H Uiso 1.04360 0.15480 0.19190 1.000 0.0620 calc R H70F H Uiso 0.96520 0.13310 0.20420 1.000 0.0620 calc R H70G H Uiso 0.85850 0.70330 0.09790 1.000 0.1390 calc R H70H H Uiso 0.89020 0.61770 0.12390 1.000 0.1390 calc R H71A H Uiso 0.86650 0.55210 0.23770 1.000 0.0810 calc R H71B H Uiso 0.85760 0.47470 0.26760 1.000 0.0810 calc R H71C H Uiso 0.85300 0.63940 0.03960 1.000 0.1320 calc R H71D H Uiso 0.76380 0.68510 0.06570 1.000 0.1320 calc R H71E H Uiso 0.79110 0.59950 0.09400 1.000 0.1320 calc R H72A H Uiso 0.51270 0.37830 0.35670 0.685(4) 0.0850 calc R H72B H Uiso 0.52570 0.29200 0.37540 0.685(4) 0.0850 calc R H73A H Uiso 0.45980 0.31460 0.29830 0.685(4) 0.1320 calc R H73B H Uiso 0.40230 0.33330 0.35850 0.685(4) 0.1320 calc R H74A H Uiso 0.39680 0.48560 0.34340 0.685(4) 0.1730 calc R H74B H Uiso 0.32380 0.44990 0.35600 0.685(4) 0.1730 calc R H75A H Uiso 0.28980 0.57210 0.30560 0.685(4) 0.2760 calc R H75B H Uiso 0.29860 0.52330 0.26500 0.685(4) 0.2760 calc R H75C H Uiso 0.37040 0.55960 0.25350 0.685(4) 0.2760 calc R H30B H Uiso 1.00050 -0.15620 0.12900 1.000 0.0470 calc R H31A H Uiso 1.08500 -0.22180 0.06160 1.000 0.0750 calc R H31B H Uiso 1.01100 -0.20490 0.03370 1.000 0.0750 calc R H31C H Uiso 1.00850 -0.25560 0.09920 1.000 0.0750 calc R H32A H Uiso 0.54510 0.17440 0.35030 1.000 0.0790 calc R H32B H Uiso 0.57330 0.09490 0.34050 1.000 0.0790 calc R H33A H Uiso 0.43670 0.16320 0.33270 1.000 0.0920 calc R H33B H Uiso 0.47830 0.21380 0.27210 1.000 0.0920 calc R H34A H Uiso 0.43680 0.17480 0.20750 1.000 0.1870 calc R H34B H Uiso 0.38270 0.12970 0.26480 1.000 0.1870 calc R H35A H Uiso 0.41970 0.07960 0.18640 1.000 0.3210 calc R H13C H Uiso 0.55310 0.15210 0.53360 0.315(4) 0.1420 calc R H13D H Uiso 0.52960 0.21510 0.47740 0.315(4) 0.1420 calc R H14C H Uiso 0.59210 0.02300 0.49280 0.315(4) 0.2120 calc R H14D H Uiso 0.59360 0.06940 0.42610 0.315(4) 0.2120 calc R H15D H Uiso 0.53210 -0.02570 0.45240 0.315(4) 0.2220 calc R H15E H Uiso 0.46800 0.05090 0.43730 0.315(4) 0.2220 calc R H15F H Uiso 0.46480 0.00600 0.50430 0.315(4) 0.2220 calc R H53C H Uiso 0.36780 0.39790 0.15150 0.315(4) 0.1080 calc R H53D H Uiso 0.38270 0.33700 0.21080 0.315(4) 0.1080 calc R H54C H Uiso 0.31930 0.42130 0.27990 0.315(4) 0.2060 calc R H54D H Uiso 0.28220 0.47230 0.22510 0.315(4) 0.2060 calc R H55D H Uiso 0.28500 0.54280 0.27940 0.315(4) 0.2320 calc R H55E H Uiso 0.34470 0.56070 0.21500 0.315(4) 0.2320 calc R H55F H Uiso 0.38140 0.50990 0.26980 0.315(4) 0.2320 calc R H72C H Uiso 0.60490 0.29560 0.37610 0.315(4) 0.0850 calc R H72D H Uiso 0.57110 0.24320 0.36070 0.315(4) 0.0850 calc R H73C H Uiso 0.44630 0.33440 0.35870 0.315(4) 0.1320 calc R H73D H Uiso 0.46380 0.30330 0.42250 0.315(4) 0.1320 calc R H74C H Uiso 0.56400 0.38050 0.42420 0.315(4) 0.1730 calc R H74D H Uiso 0.47170 0.39630 0.46360 0.315(4) 0.1730 calc R H75D H Uiso 0.54410 0.49260 0.42930 0.315(4) 0.2760 calc R H75E H Uiso 0.45150 0.51620 0.42540 0.315(4) 0.2760 calc R H75F H Uiso 0.52470 0.50840 0.36790 0.315(4) 0.2760 calc R H111 H Uiso 0.47420 0.98950 0.10810 1.000 0.0680 calc R H113 H Uiso 0.62930 1.18260 0.00420 1.000 0.0410 calc R H115 H Uiso 0.74180 0.96970 0.05480 1.000 0.0410 calc R H121 H Uiso 0.49350 0.88340 0.08500 1.000 0.0620 calc R H123 H Uiso 0.76410 0.85220 0.02840 1.000 0.0420 calc R H125 H Uiso 0.70080 0.79890 -0.08680 1.000 0.0420 calc R H211 H Uiso 0.14700 0.52780 0.43500 1.000 0.0750 calc R H213 H Uiso 0.04640 0.53790 0.29280 1.000 0.0490 calc R H215 H Uiso -0.06690 0.72420 0.34080 1.000 0.0520 calc R H221 H Uiso -0.14260 0.60030 0.52060 1.000 0.0760 calc R H223 H Uiso 0.07940 0.70510 0.50840 1.000 0.0530 calc R H225 H Uiso -0.04260 0.59170 0.66140 1.000 0.0510 calc R H36H H Uiso 0.42310 0.68600 0.22110 0.776(3) 0.1800 calc R H36I H Uiso 0.40620 0.76980 0.18510 0.776(3) 0.1800 calc R H36G H Uiso 0.44620 0.74270 0.23930 0.776(3) 0.1800 calc R H36A H Uiso 0.56360 0.68040 0.07590 0.776(3) 0.1840 calc R H36B H Uiso 0.47440 0.73310 0.09010 0.776(3) 0.1840 calc R H36C H Uiso 0.49150 0.64950 0.12650 0.776(3) 0.1840 calc R H36D H Uiso 0.47890 0.66720 0.09580 0.224(3) 0.1840 calc R H36E H Uiso 0.45820 0.74390 0.10860 0.224(3) 0.1840 calc R H36F H Uiso 0.39770 0.69180 0.14390 0.224(3) 0.1840 calc R H36J H Uiso 0.46920 0.69570 0.25990 0.224(3) 0.1800 calc R H36K H Uiso 0.40640 0.73750 0.21960 0.224(3) 0.1800 calc R H36L H Uiso 0.49200 0.75720 0.20070 0.224(3) 0.1800 calc R H37H H Uiso 0.33630 0.12010 0.62830 0.797(5) 0.2510 calc R H37I H Uiso 0.36350 0.13940 0.55810 0.797(5) 0.2510 calc R H37G H Uiso 0.32470 0.07170 0.59530 0.797(5) 0.2510 calc R H37A H Uiso 0.19650 0.29870 0.57540 0.797(5) 0.1630 calc R H37B H Uiso 0.28740 0.26930 0.53920 0.797(5) 0.1630 calc R H37C H Uiso 0.26800 0.25850 0.60830 0.797(5) 0.1630 calc R H37D H Uiso 0.24290 0.28220 0.63720 0.203(5) 0.1630 calc R H37E H Uiso 0.25030 0.29540 0.56920 0.203(5) 0.1630 calc R H37F H Uiso 0.33090 0.26980 0.59190 0.203(5) 0.1630 calc R H37J H Uiso 0.29200 0.12930 0.54130 0.203(5) 0.2510 calc R H37K H Uiso 0.30920 0.20820 0.51590 0.203(5) 0.2510 calc R H37L H Uiso 0.21740 0.20020 0.54200 0.203(5) 0.2510 calc R H30C H Uiso 0.94970 0.08180 0.04550 1.000 0.0770 calc R H30D H Uiso 1.03740 0.02530 0.04250 1.000 0.0770 calc R H30E H Uiso 1.02420 0.10400 0.04920 1.000 0.0770 calc R H30F H Uiso 1.06960 -0.01790 0.18960 1.000 0.0890 calc R H30G H Uiso 1.09430 0.04550 0.13260 1.000 0.0890 calc R H30H H Uiso 1.10660 -0.03320 0.12620 1.000 0.0890 calc R H31D H Uiso 0.29000 0.99560 0.23110 1.000 0.1270 calc R H31E H Uiso 0.23050 1.03280 0.18830 1.000 0.1270 calc R H31F H Uiso 0.32000 1.04570 0.16670 1.000 0.1270 calc R H31G H Uiso 0.33110 0.94020 0.06970 1.000 0.0880 calc R H31H H Uiso 0.34360 1.01320 0.07160 1.000 0.0880 calc R H31I H Uiso 0.25420 1.00000 0.09390 1.000 0.0880 calc R H32C H Uiso 0.31110 0.53850 0.47860 1.000 0.1430 calc R H32D H Uiso 0.25720 0.54850 0.54210 1.000 0.1430 calc R H32E H Uiso 0.21520 0.57500 0.48900 1.000 0.1430 calc R H32F H Uiso 0.12000 0.42780 0.59180 1.000 0.1050 calc R H32G H Uiso 0.10500 0.51060 0.55340 1.000 0.1050 calc R H32H H Uiso 0.14630 0.48530 0.60660 1.000 0.1050 calc R H33C H Uiso 0.34850 0.52620 -0.03950 1.000 0.1900 calc R H33D H Uiso 0.38880 0.44880 -0.00110 1.000 0.1900 calc R H33E H Uiso 0.30770 0.50000 0.02940 1.000 0.1900 calc R H33F H Uiso 0.24640 0.34360 0.04530 1.000 0.1520 calc R H33G H Uiso 0.25100 0.39440 0.07940 1.000 0.1520 calc R H33H H Uiso 0.33310 0.34580 0.04730 1.000 0.1520 calc R H34D H Uiso 0.11980 0.42160 0.22600 1.000 0.2350 calc R H34E H Uiso 0.11000 0.43160 0.16270 1.000 0.2350 calc R H34F H Uiso 0.03940 0.47500 0.20630 1.000 0.2350 calc R H34G H Uiso 0.11310 0.62030 0.08660 1.000 0.1810 calc R H34H H Uiso 0.03570 0.58810 0.12500 1.000 0.1810 calc R H34I H Uiso 0.10770 0.54650 0.08070 1.000 0.1810 calc R H35D H Uiso 0.20170 0.64620 0.18200 1.000 0.2100 calc R H35E H Uiso 0.18560 0.73030 0.14680 1.000 0.2100 calc R H35F H Uiso 0.11030 0.69530 0.18540 1.000 0.2100 calc R H35G H Uiso 0.08920 0.82640 0.25670 1.000 0.1780 calc R H35H H Uiso 0.04910 0.79850 0.22400 1.000 0.1780 calc R H35I H Uiso 0.12620 0.83190 0.18810 1.000 0.1780 calc R H99A H Uiso 0.29490 0.77150 0.15070 0.776(3) 0.2850 . R H99B H Uiso 0.27790 0.81820 0.10170 0.776(3) 0.2850 . 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.051(2) 0.046(2) 0.038(2) -0.0185(18) -0.0009(18) -0.0204(19) O21 0.033(2) 0.046(2) 0.045(2) -0.0245(18) -0.0039(17) -0.0086(17) O22 0.084(4) 0.126(5) 0.075(4) -0.029(3) -0.018(3) -0.054(3) O41 0.0277(19) 0.044(2) 0.048(2) -0.0178(18) -0.0119(17) -0.0038(16) O61 0.043(2) 0.040(2) 0.050(2) -0.0159(18) -0.0044(18) -0.0151(18) N1 0.036(2) 0.055(3) 0.044(3) -0.025(2) -0.006(2) -0.016(2) N2 0.051(3) 0.070(3) 0.047(3) -0.031(3) -0.007(2) -0.031(3) N21 0.064(3) 0.034(3) 0.044(3) -0.017(2) -0.010(2) -0.013(2) N22 0.043(3) 0.029(2) 0.040(3) -0.012(2) -0.018(2) -0.0056(19) N41 0.026(2) 0.035(3) 0.054(3) -0.019(2) -0.010(2) -0.005(2) N42 0.036(3) 0.035(3) 0.049(3) -0.003(2) -0.009(2) -0.008(2) N61 0.064(3) 0.044(3) 0.061(3) -0.009(3) -0.021(3) -0.023(3) N62 0.071(4) 0.041(3) 0.063(3) -0.017(3) -0.020(3) -0.020(3) C1 0.043(3) 0.044(3) 0.027(3) -0.014(2) -0.005(2) -0.019(3) C2 0.048(3) 0.031(3) 0.028(3) -0.012(2) -0.009(2) -0.010(2) C3 0.052(3) 0.041(3) 0.030(3) -0.013(2) -0.008(3) -0.023(3) C4 0.044(3) 0.033(3) 0.028(3) -0.012(2) -0.012(2) -0.010(2) C5 0.039(3) 0.038(3) 0.032(3) -0.016(2) -0.008(2) -0.008(2) C6 0.045(3) 0.035(3) 0.029(3) -0.011(2) -0.011(2) -0.013(2) C7 0.047(3) 0.030(3) 0.034(3) -0.011(2) -0.008(2) -0.014(2) C8 0.038(3) 0.042(3) 0.037(3) -0.015(3) -0.009(2) -0.013(3) C9 0.063(4) 0.130(6) 0.080(5) -0.055(5) -0.005(3) -0.059(4) C10 0.088(6) 0.231(12) 0.146(8) -0.057(9) -0.041(7) -0.031(7) C11 0.32(2) 0.45(3) 0.157(12) -0.041(17) -0.088(16) 0.06(2) C12 0.079(5) 0.084(5) 0.032(3) -0.010(3) 0.014(3) -0.039(4) C13 0.139(9) 0.133(9) 0.076(6) -0.023(6) 0.003(6) -0.063(7) C21 0.037(3) 0.031(3) 0.043(3) -0.018(2) -0.004(2) -0.016(2) C22 0.035(3) 0.035(3) 0.039(3) -0.013(2) -0.003(2) -0.019(2) C23 0.037(3) 0.030(3) 0.041(3) -0.011(2) -0.014(2) -0.012(2) C24 0.030(3) 0.030(3) 0.044(3) -0.014(2) -0.005(2) -0.011(2) C25 0.040(3) 0.041(3) 0.039(3) -0.016(3) -0.009(2) -0.017(3) C26 0.029(3) 0.033(3) 0.047(3) -0.017(2) -0.010(2) -0.011(2) C27 0.032(3) 0.042(3) 0.046(3) -0.022(3) -0.009(2) -0.009(2) C28 0.043(3) 0.033(3) 0.040(3) -0.014(3) -0.005(3) -0.020(2) C29 0.046(3) 0.033(3) 0.039(3) -0.013(2) -0.013(3) -0.015(2) C30 0.038(3) 0.040(3) 0.039(3) -0.011(3) -0.009(2) -0.011(2) C31 0.048(4) 0.041(3) 0.051(4) -0.012(3) -0.010(3) -0.003(3) C32 0.052(4) 0.084(5) 0.074(5) -0.044(4) -0.007(4) -0.017(4) C33 0.065(5) 0.080(5) 0.089(6) -0.031(5) -0.018(4) -0.017(4) C34 0.122(9) 0.255(16) 0.130(10) -0.007(10) -0.056(8) -0.116(10) C35 0.31(2) 0.30(2) 0.135(11) -0.112(13) -0.011(12) -0.202(19) C41 0.027(3) 0.042(3) 0.033(3) -0.010(2) -0.011(2) -0.005(2) C42 0.031(3) 0.034(3) 0.036(3) -0.014(2) -0.010(2) -0.007(2) C43 0.032(3) 0.034(3) 0.036(3) -0.015(2) -0.013(2) -0.002(2) C44 0.031(3) 0.030(3) 0.032(3) -0.006(2) -0.010(2) -0.006(2) C45 0.036(3) 0.032(3) 0.040(3) -0.009(2) -0.014(2) -0.010(2) C46 0.035(3) 0.031(3) 0.037(3) -0.013(2) -0.015(2) -0.001(2) C47 0.039(3) 0.029(3) 0.058(4) -0.020(3) -0.012(3) -0.001(2) C48 0.035(3) 0.035(3) 0.035(3) -0.011(2) -0.010(2) -0.012(2) C49 0.037(3) 0.047(4) 0.078(5) -0.009(3) -0.003(3) -0.020(3) C50 0.056(5) 0.080(6) 0.169(10) -0.070(6) -0.026(6) -0.011(4) C51 0.079(7) 0.286(17) 0.191(13) -0.187(14) -0.003(8) -0.042(9) C52 0.033(4) 0.120(7) 0.070(5) -0.029(5) -0.020(3) -0.001(4) C53 0.044(4) 0.106(7) 0.087(6) 0.005(5) -0.022(4) -0.007(4) C61 0.036(3) 0.037(3) 0.047(3) -0.023(3) 0.004(3) -0.011(3) C62 0.036(3) 0.034(3) 0.050(3) -0.021(3) -0.009(3) -0.004(2) C63 0.041(3) 0.032(3) 0.043(3) -0.016(3) -0.002(3) -0.005(2) C64 0.043(3) 0.036(3) 0.051(4) -0.024(3) 0.001(3) -0.013(3) C65 0.045(3) 0.038(3) 0.042(3) -0.019(3) -0.004(3) -0.013(3) C66 0.038(3) 0.036(3) 0.041(3) -0.020(3) -0.003(2) -0.006(2) C67 0.051(3) 0.046(3) 0.030(3) -0.018(3) 0.000(3) -0.018(3) C68 0.060(4) 0.037(3) 0.047(4) -0.017(3) -0.010(3) -0.017(3) C69 0.126(7) 0.043(4) 0.092(6) 0.008(4) -0.060(5) -0.046(4) C70 0.163(10) 0.132(9) 0.082(7) 0.012(6) -0.039(7) -0.107(8) C71 0.095(6) 0.092(6) 0.070(5) -0.001(5) -0.021(5) -0.037(5) S111 0.0303(7) 0.0354(8) 0.0699(10) -0.0271(7) -0.0137(7) -0.0051(6) S112 0.0281(7) 0.0377(7) 0.0405(8) -0.0162(6) -0.0101(6) -0.0092(6) S121 0.0345(7) 0.0341(7) 0.0408(8) -0.0084(6) -0.0106(6) -0.0083(6) S122 0.0247(7) 0.0406(8) 0.0572(9) -0.0200(7) -0.0034(6) -0.0078(6) O111 0.028(2) 0.032(2) 0.071(3) -0.0123(19) -0.0081(18) -0.0087(16) O112 0.044(2) 0.058(2) 0.038(2) -0.0133(19) -0.0106(18) -0.0155(19) O113 0.031(2) 0.050(2) 0.049(2) -0.0039(19) -0.0127(17) -0.0130(17) O114 0.035(2) 0.057(3) 0.080(3) -0.039(2) -0.007(2) -0.0167(19) O121 0.0257(19) 0.045(2) 0.055(2) -0.0234(19) -0.0056(17) -0.0063(16) O122 0.039(2) 0.051(3) 0.062(3) -0.007(2) 0.000(2) -0.0128(19) O123 0.034(2) 0.039(2) 0.065(3) -0.025(2) -0.0083(19) -0.0031(17) O124 0.027(2) 0.063(3) 0.076(3) -0.036(2) -0.0106(19) -0.0093(18) C111 0.026(3) 0.035(3) 0.044(3) -0.018(2) -0.007(2) -0.007(2) C112 0.028(3) 0.042(3) 0.049(3) -0.027(3) -0.012(2) -0.003(2) C113 0.031(3) 0.037(3) 0.039(3) -0.017(2) -0.007(2) -0.011(2) C114 0.027(3) 0.036(3) 0.035(3) -0.021(2) -0.008(2) -0.009(2) C115 0.030(3) 0.040(3) 0.039(3) -0.018(2) -0.013(2) -0.004(2) C116 0.042(3) 0.033(3) 0.037(3) -0.015(2) -0.011(2) -0.014(2) C121 0.029(3) 0.022(3) 0.049(3) -0.009(2) -0.008(2) -0.005(2) C122 0.029(3) 0.023(3) 0.044(3) -0.009(2) -0.008(2) -0.004(2) C123 0.031(3) 0.023(3) 0.053(3) -0.006(2) -0.015(3) -0.009(2) C124 0.027(3) 0.025(3) 0.041(3) -0.009(2) -0.006(2) -0.002(2) C125 0.030(3) 0.030(3) 0.048(3) -0.013(2) -0.011(2) -0.006(2) C126 0.030(3) 0.025(3) 0.050(3) -0.010(2) -0.013(2) -0.006(2) S211 0.0498(9) 0.0499(9) 0.0394(8) -0.0186(7) -0.0057(7) -0.0160(7) S212 0.0651(10) 0.0402(8) 0.0336(8) -0.0082(6) -0.0176(7) -0.0196(7) S221 0.0877(12) 0.0410(8) 0.0365(8) -0.0097(6) -0.0196(8) -0.0314(8) S222 0.0710(11) 0.0544(10) 0.0432(9) -0.0217(7) -0.0194(8) -0.0243(8) O211 0.064(3) 0.053(2) 0.047(2) -0.019(2) -0.020(2) -0.020(2) O212 0.063(3) 0.086(3) 0.053(3) -0.014(2) -0.020(2) -0.025(3) O213 0.084(3) 0.034(2) 0.035(2) -0.0030(17) -0.023(2) -0.020(2) O214 0.086(3) 0.039(2) 0.057(3) -0.012(2) -0.039(2) -0.022(2) O221 0.069(3) 0.056(3) 0.043(2) -0.0143(19) -0.020(2) -0.029(2) O222 0.073(3) 0.106(4) 0.061(3) -0.034(3) -0.025(3) -0.039(3) O223 0.089(3) 0.053(3) 0.048(3) -0.010(2) -0.030(2) -0.025(2) O224 0.125(4) 0.045(3) 0.060(3) -0.021(2) -0.044(3) -0.025(3) C211 0.046(3) 0.051(4) 0.031(3) -0.013(3) -0.008(2) -0.025(3) C212 0.043(3) 0.052(3) 0.029(3) -0.011(3) -0.004(2) -0.023(3) C213 0.059(4) 0.045(3) 0.027(3) -0.013(2) -0.005(3) -0.027(3) C214 0.055(4) 0.037(3) 0.032(3) -0.004(2) -0.011(3) -0.024(3) C215 0.067(4) 0.036(3) 0.032(3) -0.001(2) -0.016(3) -0.025(3) C216 0.062(4) 0.040(3) 0.031(3) -0.011(2) -0.008(3) -0.025(3) C221 0.057(4) 0.040(3) 0.045(3) -0.020(3) -0.014(3) -0.013(3) C222 0.066(4) 0.041(3) 0.034(3) -0.014(3) -0.012(3) -0.022(3) C223 0.059(4) 0.046(3) 0.044(3) -0.024(3) -0.015(3) -0.020(3) C224 0.058(4) 0.040(3) 0.040(3) -0.015(3) -0.015(3) -0.018(3) C225 0.060(4) 0.040(3) 0.033(3) -0.021(3) -0.010(3) -0.009(3) C226 0.051(3) 0.033(3) 0.034(3) -0.012(2) -0.013(3) -0.009(3) S301 0.0408(8) 0.0395(8) 0.0437(8) -0.0200(6) -0.0009(6) -0.0188(6) O302 0.035(2) 0.043(2) 0.046(2) -0.0239(18) -0.0022(17) -0.0124(17) C303 0.061(4) 0.062(4) 0.041(3) -0.027(3) -0.006(3) -0.020(3) C304 0.055(4) 0.050(4) 0.082(5) -0.031(4) -0.030(4) 0.004(3) S311 0.0398(8) 0.0660(11) 0.0519(10) -0.0112(8) -0.0034(7) -0.0175(8) O312 0.036(2) 0.047(2) 0.048(2) -0.0118(18) -0.0109(17) -0.0107(17) C313 0.063(5) 0.107(6) 0.078(5) -0.042(5) -0.018(4) 0.003(4) C314 0.035(3) 0.079(5) 0.066(4) -0.025(4) -0.018(3) -0.008(3) S321 0.0627(10) 0.0642(11) 0.0554(10) -0.0176(8) -0.0216(8) -0.0181(8) O322 0.060(3) 0.059(3) 0.051(3) -0.017(2) -0.016(2) -0.020(2) C323 0.100(6) 0.105(7) 0.106(7) -0.052(6) -0.011(5) -0.045(5) C324 0.089(5) 0.077(5) 0.047(4) -0.021(4) -0.011(4) -0.028(4) S331 0.0739(13) 0.0670(12) 0.0854(14) -0.0217(11) -0.0315(11) -0.0053(10) O332 0.086(4) 0.046(3) 0.108(4) 0.007(3) -0.036(3) 0.001(3) C333 0.109(8) 0.084(7) 0.107(8) 0.015(6) 0.012(6) -0.012(6) C334 0.129(8) 0.050(5) 0.125(8) -0.010(5) -0.069(6) 0.000(5) S341 0.0721(13) 0.1120(17) 0.0786(14) -0.0453(13) -0.0191(11) -0.0232(12) O342 0.059(3) 0.147(6) 0.106(5) -0.046(4) -0.018(3) -0.020(3) C343 0.109(8) 0.103(7) 0.112(8) -0.031(6) -0.031(6) 0.025(6) C344 0.140(10) 0.118(9) 0.183(12) -0.079(9) 0.065(9) -0.066(8) S351 0.0990(17) 0.0940(17) 0.0976(17) 0.0125(14) -0.0434(14) -0.0411(14) O352 0.126(6) 0.192(8) 0.117(6) 0.016(5) -0.037(5) -0.094(6) C353 0.131(9) 0.097(7) 0.131(9) -0.024(7) -0.046(7) -0.026(6) C354 0.136(10) 0.127(9) 0.176(12) -0.078(9) -0.021(9) -0.037(8) O99 0.108(7) 0.230(13) 0.144(9) 0.066(9) -0.045(7) -0.046(8) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag S111 C112 1.771(6) . . yes S111 C126 1.773(6) . . yes S112 O113 1.452(4) . . yes S112 O112 1.457(4) . . yes S112 O114 1.447(4) . . yes S112 C114 1.776(6) . . yes S121 C116 1.794(6) . . yes S121 C122 1.788(5) . . yes S122 C124 1.769(6) . . yes S122 O122 1.462(5) . . yes S122 O123 1.439(4) . . yes S122 O124 1.455(5) . . yes S211 C212 1.782(6) . . yes S211 C226 1.799(6) . . yes S212 O213 1.444(4) . . yes S212 O212 1.433(6) . . yes S212 C214 1.785(6) . . yes S212 O214 1.449(4) . . yes S221 C216 1.785(6) . . yes S221 C222 1.780(5) . . yes S222 O222 1.428(6) . . yes S222 O224 1.453(4) . . yes S222 O223 1.450(4) . . yes S222 C224 1.778(7) . . yes S361 O362 1.458(7) . . yes S361 C364 1.744(12) . . yes S361 C363 1.751(13) . . yes S365 C368 1.75(4) . . yes S365 O366 1.46(2) . . yes S365 C367 1.74(3) . . yes S371 C373 1.740(10) . . yes S371 C374 1.736(13) . . yes S371 O372 1.460(6) . . yes S375 O376 1.46(3) . . yes S375 C377 1.74(3) . . yes S375 C378 1.74(3) . . yes S301 C304 1.779(8) . . yes S301 C303 1.780(5) . . yes S301 O302 1.516(4) . . yes S311 C314 1.749(7) . . yes S311 C313 1.748(10) . . yes S311 O312 1.534(5) . . yes S321 C324 1.767(8) . . yes S321 C323 1.790(10) . . yes S321 O322 1.516(4) . . yes S331 C333 1.631(12) . . yes S331 C334 1.778(9) . . yes S331 O332 1.453(7) . . yes S341 C343 1.746(11) . . yes S341 C344 1.703(13) . . yes S341 O342 1.504(7) . . yes S351 C354 1.713(14) . . yes S351 C353 1.752(11) . . yes S351 O352 1.469(10) . . yes O1 C12 1.446(5) . . yes O1 C1 1.379(7) . . yes O2A C14A 1.433(19) . . yes O2A C13 1.448(13) . . yes O2B C14B 1.44(4) . . yes O2B C13 1.444(19) . . yes O21 C32 1.444(6) . . yes O21 C21 1.380(6) . . yes O22 C33 1.442(9) . . yes O22 C34 1.449(12) . . yes O41 C41 1.380(6) . . yes O41 C52 1.436(6) . . yes O42A C54A 1.448(16) . . yes O42A C53 1.442(11) . . yes O42B C54B 1.44(4) . . yes O42B C53 1.443(18) . . yes O61 C61 1.378(7) . . yes O61 C72B 1.435(8) . . yes O61 C72A 1.436(8) . . yes O62A C73A 1.438(12) . . yes O62A C74A 1.438(14) . . yes O62B C73B 1.44(3) . . yes O62B C74B 1.44(4) . . yes O111 C111 1.348(7) . . yes O121 C121 1.366(7) . . yes O111 H111 0.8400 . . no O121 H121 0.8400 . . no O211 C211 1.350(7) . . yes O221 C221 1.352(9) . . yes O211 H211 0.8400 . . no O221 H221 0.8400 . . no N1 C8 1.315(7) . . yes N2 C8 1.320(8) . . yes N2 C9 1.450(10) . . yes N21 C28 1.310(7) . . yes N22 C29 1.484(7) . . yes N22 C28 1.314(6) . . yes N41 C48 1.314(7) . . yes N42 C49 1.467(9) . . yes N42 C48 1.303(7) . . yes N61 C68 1.311(10) . . yes N62 C69 1.462(10) . . yes N62 C68 1.316(9) . . yes N1 H70E 0.8800 . . no N1 H70F 0.8800 . . no N2 H2 0.8800 . . no N21 H70B 0.8800 . . no N21 H70A 0.8800 . . no N22 H22 0.8800 . . no N41 H70D 0.8800 . . no N41 H70C 0.8800 . . no N42 H42 0.8800 . . no N61 H71A 0.8800 . . no N61 H71B 0.8800 . . no N62 H62 0.8800 . . no C1 C6 1.406(8) . . no C1 C2 1.389(8) . . no C2 C3 1.375(8) . . no C2 C67 1.540(8) . . no C3 C4 1.388(8) . . no C4 C8 1.484(8) . . no C4 C5 1.382(8) . . no C5 C6 1.362(8) . . no C6 C7 1.510(8) . . no C7 C22 1.526(7) . . no C9 C10 1.471(14) . . no C10 C11 1.478(17) . . no C12 C13 1.491(9) . . no C14A C15A 1.481(18) . . no C14B C15B 1.48(5) . . no C15B C15B 1.65(5) . 2_656 no C21 C26 1.405(7) . . no C21 C22 1.398(7) . . no C22 C23 1.378(8) . . no C23 C24 1.396(7) . . no C24 C28 1.479(8) . . no C24 C25 1.396(8) . . no C25 C26 1.378(8) . . no C26 C27 1.533(8) . . no C27 C42 1.513(8) . . no C29 C30 1.491(7) . . no C30 C31 1.487(8) . . no C32 C33 1.470(8) . . no C34 C35 1.471(19) . . no C41 C42 1.413(8) . . no C41 C46 1.397(8) . . no C42 C43 1.386(8) . . no C43 C44 1.389(8) . . no C44 C45 1.399(8) . . no C44 C48 1.492(8) . . no C45 C46 1.389(8) . . no C46 C47 1.518(8) . . no C47 C62 1.524(9) . . no C49 C50 1.484(11) . . no C50 C51 1.482(13) . . no C52 C53 1.468(9) . . no C54A C55A 1.476(19) . . no C54B C55B 1.48(5) . . no C61 C66 1.393(8) . . no C61 C62 1.411(7) . . no C62 C63 1.391(8) . . no C63 C64 1.405(9) . . no C64 C68 1.500(10) . . no C64 C65 1.390(8) . . no C65 C66 1.392(8) . . no C66 C67 1.514(7) . . no C69 C70 1.482(11) . . no C70 C71 1.479(13) . . no C72A C73A 1.472(10) . . no C72B C73B 1.48(2) . . no C74A C75A 1.48(2) . . no C74B C75B 1.48(4) . . no C3 H3 0.9500 . . no C5 H5 0.9500 . . no C7 H7A 0.9900 . . no C7 H7B 0.9900 . . no C9 H9A 0.9900 . . no C9 H9B 0.9900 . . no C10 H10A 0.9900 . . no C10 H10B 0.9900 . . no C11 H11B 0.9800 . . no C11 H11A 0.9800 . . no C11 H11C 0.9800 . . no C12 H12B 0.9900 . . no C12 H12A 0.9900 . . no C13 H13C 0.9900 . . no C13 H13B 0.9900 . . no C13 H13A 0.9900 . . no C13 H13D 0.9900 . . no C14A H14B 0.9900 . . no C14A H14A 0.9900 . . no C14B H15F 1.3300 . 2_656 no C14B H14D 0.9900 . . no C14B H14C 0.9900 . . no C15A H15A 0.9800 . . no C15A H15C 0.9800 . . no C15A H15B 0.9800 . . no C15B H15F 0.9800 . . no C15B H15F 1.0400 . 2_656 no C15B H15E 0.9800 . . no C15B H15D 0.9800 . . no C23 H23 0.9500 . . no C25 H25 0.9500 . . no C27 H27B 0.9900 . . no C27 H27A 0.9900 . . no C29 H29B 0.9900 . . no C29 H29A 0.9900 . . no C30 H30B 0.9900 . . no C30 H30A 0.9900 . . no C31 H31A 0.9800 . . no C31 H31C 0.9800 . . no C31 H31B 0.9800 . . no C32 H32B 0.9900 . . no C32 H32A 0.9900 . . no C33 H33B 0.9900 . . no C33 H33A 0.9900 . . no C34 H34B 0.9900 . . no C34 H34A 0.9900 . . no C35 H35C 0.9800 . . no C35 H35A 0.9800 . . no C35 H35B 0.9800 . . no C43 H43 0.9500 . . no C45 H45 0.9500 . . no C47 H47A 0.9900 . . no C47 H47B 0.9900 . . no C49 H49B 0.9900 . . no C49 H49A 0.9900 . . no C50 H50A 0.9900 . . no C50 H50B 0.9900 . . no C51 H51A 0.9800 . . no C51 H51C 0.9800 . . no C51 H51B 0.9800 . . no C52 H52B 0.9900 . . no C52 H52A 0.9900 . . no C53 H53C 0.9900 . . no C53 H53A 0.9900 . . no C53 H53B 0.9900 . . no C53 H53D 0.9900 . . no C54A H54B 0.9900 . . no C54A H54A 0.9900 . . no C54B H54D 0.9900 . . no C54B H54C 0.9900 . . no C55A H55C 0.9800 . . no C55A H55A 0.9800 . . no C55A H55B 0.9800 . . no C55B H55F 0.9800 . . no C55B H55D 0.9800 . . no C55B H55E 0.9800 . . no C63 H63 0.9500 . . no C65 H65 0.9500 . . no C67 H67B 0.9900 . . no C67 H67A 0.9900 . . no C69 H69B 0.9900 . . no C69 H69A 0.9900 . . no C70 H70G 0.9900 . . no C70 H70H 0.9900 . . no C71 H71D 0.9800 . . no C71 H71E 0.9800 . . no C71 H71C 0.9800 . . no C72A H72A 0.9900 . . no C72A H72B 0.9900 . . no C72B H72C 0.9900 . . no C72B H72D 0.9900 . . no C73A H73B 0.9900 . . no C73A H73A 0.9900 . . no C73B H73C 0.9900 . . no C73B H73D 0.9900 . . no C74A H74B 0.9900 . . no C74A H74A 0.9900 . . no C74B H74D 0.9900 . . no C74B H74C 0.9900 . . no C75A H75B 0.9800 . . no C75A H75C 0.9800 . . no C75A H75A 0.9800 . . no C75B H75D 0.9800 . . no C75B H75E 0.9800 . . no C75B H75F 0.9800 . . no C111 C116 1.402(8) . . no C111 C112 1.397(8) . . no C112 C113 1.385(8) . . no C113 C114 1.400(8) . . no C114 C115 1.378(8) . . no C115 C116 1.394(8) . . no C121 C126 1.393(7) . 2_675 no C121 C122 1.406(8) . . no C122 C123 1.398(8) . . no C123 C124 1.387(7) . . no C124 C125 1.384(8) . . no C125 C126 1.374(8) . 2_675 no O99 H99B 0.8200 . . no O99 H99A 0.8200 . . no C113 H113 0.9500 . . no C115 H115 0.9500 . . no C123 H123 0.9500 . . no C125 H125 0.9500 . . no C211 C216 1.384(9) . . no C211 C212 1.399(8) . . no C212 C213 1.411(8) . . no C213 C214 1.357(8) . . no C214 C215 1.391(8) . . no C215 C216 1.402(9) . . no C221 C222 1.394(10) . . no C221 C226 1.399(8) . 2_566 no C222 C223 1.371(10) . . no C223 C224 1.411(7) . . no C224 C225 1.355(10) . . no C225 C226 1.384(9) . 2_566 no C213 H213 0.9500 . . no C215 H215 0.9500 . . no C223 H223 0.9500 . . no C225 H225 0.9500 . . no C363 H36B 0.9800 . . no C363 H36C 0.9800 . . no C363 H36A 0.9800 . . no C364 H36G 0.9800 . . no C364 H36I 0.9800 . . no C364 H36H 0.9800 . . no C367 H36D 0.9800 . . no C367 H36E 0.9900 . . no C367 H36F 0.9800 . . no C368 H36K 0.9800 . . no C368 H36L 0.9800 . . no C368 H36J 0.9800 . . no C373 H37B 0.9800 . . no C373 H37C 0.9800 . . no C373 H37A 0.9800 . . no C374 H37I 0.9800 . . no C374 H37G 0.9800 . . no C374 H37H 0.9800 . . no C377 H37D 0.9800 . . no C377 H37F 0.9800 . . no C377 H37E 0.9800 . . no C378 H37L 0.9700 . . no C378 H37K 0.9800 . . no C378 H37J 0.9900 . . no C303 H30C 0.9800 . . no C303 H30E 0.9800 . . no C303 H30D 0.9800 . . no C304 H30H 0.9800 . . no C304 H30G 0.9800 . . no C304 H30F 0.9800 . . no C313 H31E 0.9800 . . no C313 H31D 0.9800 . . no C313 H31F 0.9800 . . no C314 H31H 0.9800 . . no C314 H31G 0.9800 . . no C314 H31I 0.9800 . . no C323 H32E 0.9800 . . no C323 H32C 0.9800 . . no C323 H32D 0.9800 . . no C324 H32H 0.9800 . . no C324 H32F 0.9800 . . no C324 H32G 0.9800 . . no C333 H33E 0.9800 . . no C333 H33D 0.9800 . . no C333 H33C 0.9800 . . no C334 H33H 0.9800 . . no C334 H33F 0.9800 . . no C334 H33G 0.9800 . . no C343 H34I 0.9800 . . no C343 H34H 0.9800 . . no C343 H34G 0.9800 . . no C344 H34E 0.9800 . . no C344 H34F 0.9800 . . no C344 H34D 0.9800 . . no C353 H35H 0.9800 . . no C353 H35I 0.9800 . . no C353 H35G 0.9800 . . no C354 H35F 0.9800 . . no C354 H35D 0.9800 . . no C354 H35E 0.9800 . . no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C112 S111 C126 106.9(3) . . . yes O113 S112 C114 104.9(3) . . . yes O114 S112 C114 105.4(3) . . . yes O113 S112 O114 113.6(2) . . . yes O112 S112 O113 112.2(2) . . . yes O112 S112 O114 113.9(2) . . . yes O112 S112 C114 105.9(2) . . . yes C116 S121 C122 100.8(2) . . . yes O124 S122 C124 106.5(3) . . . yes O122 S122 O124 112.0(3) . . . yes O123 S122 C124 106.6(3) . . . yes O122 S122 O123 112.8(3) . . . yes O122 S122 C124 104.5(3) . . . yes O123 S122 O124 113.7(3) . . . yes C212 S211 C226 99.8(3) . . . yes O214 S212 C214 105.7(3) . . . yes O212 S212 O213 111.8(3) . . . yes O212 S212 O214 113.4(3) . . . yes O213 S212 O214 113.0(2) . . . yes O213 S212 C214 105.7(3) . . . yes O212 S212 C214 106.5(3) . . . yes C216 S221 C222 105.8(3) . . . yes O222 S222 C224 105.8(3) . . . yes O222 S222 O224 112.4(3) . . . yes O222 S222 O223 113.8(3) . . . yes O223 S222 C224 106.6(3) . . . yes O224 S222 C224 105.2(3) . . . yes O223 S222 O224 112.3(3) . . . yes C363 S361 C364 98.0(6) . . . yes O362 S361 C363 107.3(5) . . . yes O362 S361 C364 107.9(5) . . . yes C367 S365 C368 98.3(17) . . . yes O366 S365 C368 107.9(16) . . . yes O366 S365 C367 108.1(14) . . . yes O372 S371 C373 108.3(5) . . . yes O372 S371 C374 108.8(6) . . . yes C373 S371 C374 98.9(6) . . . yes O376 S375 C377 108.4(18) . . . yes C377 S375 C378 98(2) . . . yes O376 S375 C378 108(2) . . . yes O302 S301 C303 105.3(2) . . . yes O302 S301 C304 106.8(3) . . . yes C303 S301 C304 97.0(3) . . . yes O312 S311 C314 106.0(3) . . . yes O312 S311 C313 104.8(4) . . . yes C313 S311 C314 99.1(4) . . . yes O322 S321 C323 104.3(4) . . . yes C323 S321 C324 96.3(4) . . . yes O322 S321 C324 106.2(3) . . . yes C333 S331 C334 96.4(5) . . . yes O332 S331 C333 103.8(5) . . . yes O332 S331 C334 105.6(4) . . . yes O342 S341 C343 106.6(5) . . . yes O342 S341 C344 107.2(5) . . . yes C343 S341 C344 98.2(6) . . . yes O352 S351 C353 105.6(6) . . . yes O352 S351 C354 107.1(6) . . . yes C353 S351 C354 94.3(6) . . . yes C1 O1 C12 114.2(4) . . . yes C13 O2A C14A 118.6(10) . . . yes C13 O2B C14B 117.4(17) . . . yes C21 O21 C32 114.3(4) . . . yes C33 O22 C34 116.1(7) . . . yes C41 O41 C52 115.2(3) . . . yes C53 O42A C54A 116.5(9) . . . yes C53 O42B C54B 117.3(17) . . . yes C61 O61 C72A 115.2(5) . . . yes C61 O61 C72B 115.5(6) . . . yes C73A O62A C74A 118.5(8) . . . yes C73B O62B C74B 118.9(16) . . . yes C111 O111 H111 109.00 . . . no C121 O121 H121 109.00 . . . no C211 O211 H211 109.00 . . . no C221 O221 H221 110.00 . . . no C8 N2 C9 124.9(5) . . . yes C28 N22 C29 124.4(4) . . . yes C48 N42 C49 126.0(5) . . . yes C68 N62 C69 126.0(7) . . . yes C8 N1 H70E 120.00 . . . no H70E N1 H70F 120.00 . . . no C8 N1 H70F 120.00 . . . no C8 N2 H2 118.00 . . . no C9 N2 H2 118.00 . . . no H70A N21 H70B 120.00 . . . no C28 N21 H70B 120.00 . . . no C28 N21 H70A 120.00 . . . no C29 N22 H22 118.00 . . . no C28 N22 H22 118.00 . . . no H70C N41 H70D 120.00 . . . no C48 N41 H70D 120.00 . . . no C48 N41 H70C 120.00 . . . no C49 N42 H42 117.00 . . . no C48 N42 H42 117.00 . . . no C68 N61 H71A 120.00 . . . no H71A N61 H71B 120.00 . . . no C68 N61 H71B 120.00 . . . no C68 N62 H62 117.00 . . . no C69 N62 H62 117.00 . . . no O1 C1 C6 119.3(5) . . . yes O1 C1 C2 118.9(5) . . . yes C2 C1 C6 121.8(5) . . . no C1 C2 C3 118.0(5) . . . no C1 C2 C67 121.6(5) . . . no C3 C2 C67 120.3(5) . . . no C2 C3 C4 121.5(5) . . . no C3 C4 C5 118.6(5) . . . no C3 C4 C8 120.2(5) . . . no C5 C4 C8 121.2(5) . . . no C4 C5 C6 122.3(5) . . . no C1 C6 C7 121.3(5) . . . no C1 C6 C5 117.5(5) . . . no C5 C6 C7 121.2(5) . . . no C6 C7 C22 111.5(4) . . . no N2 C8 C4 119.0(5) . . . yes N1 C8 N2 121.9(6) . . . yes N1 C8 C4 119.1(5) . . . yes N2 C9 C10 112.4(7) . . . yes C9 C10 C11 113.7(13) . . . no O1 C12 C13 107.8(5) . . . yes O2B C13 C12 107.7(10) . . . yes O2A C13 C12 106.7(7) . . . yes O2A C14A C15A 108.6(13) . . . yes O2B C14B C15B 109(2) . . . yes C14B C15B C15B 84(3) . . 2_656 no O21 C21 C26 117.6(4) . . . yes O21 C21 C22 120.9(4) . . . yes C22 C21 C26 121.4(4) . . . no C7 C22 C23 121.8(5) . . . no C21 C22 C23 117.8(4) . . . no C7 C22 C21 120.4(5) . . . no C22 C23 C24 122.2(5) . . . no C23 C24 C25 118.0(5) . . . no C23 C24 C28 120.1(5) . . . no C25 C24 C28 121.8(5) . . . no C24 C25 C26 121.8(5) . . . no C21 C26 C25 118.1(5) . . . no C25 C26 C27 122.1(4) . . . no C21 C26 C27 119.8(5) . . . no C26 C27 C42 110.6(5) . . . no N21 C28 N22 121.2(5) . . . yes N21 C28 C24 119.0(4) . . . yes N22 C28 C24 119.8(5) . . . yes N22 C29 C30 114.8(5) . . . yes C29 C30 C31 112.0(5) . . . no O21 C32 C33 109.8(4) . . . yes O22 C33 C32 109.3(6) . . . yes O22 C34 C35 108.8(10) . . . yes O41 C41 C46 119.0(5) . . . yes O41 C41 C42 119.4(5) . . . yes C42 C41 C46 121.5(5) . . . no C41 C42 C43 117.8(5) . . . no C27 C42 C41 121.7(5) . . . no C27 C42 C43 120.5(5) . . . no C42 C43 C44 121.7(5) . . . no C43 C44 C45 119.3(5) . . . no C45 C44 C48 118.2(5) . . . no C43 C44 C48 122.3(5) . . . no C44 C45 C46 120.8(5) . . . no C45 C46 C47 118.6(5) . . . no C41 C46 C47 122.7(5) . . . no C41 C46 C45 118.7(5) . . . no C46 C47 C62 109.1(5) . . . no N41 C48 N42 122.9(5) . . . yes N41 C48 C44 119.2(5) . . . yes N42 C48 C44 117.9(5) . . . yes N42 C49 C50 112.0(6) . . . yes C49 C50 C51 112.9(8) . . . no O41 C52 C53 110.1(4) . . . yes O42B C53 C52 109.7(8) . . . yes O42A C53 C52 110.3(7) . . . yes O42A C54A C55A 109.3(11) . . . yes O42B C54B C55B 109(3) . . . yes C62 C61 C66 121.8(5) . . . no O61 C61 C62 116.9(5) . . . yes O61 C61 C66 121.0(5) . . . yes C47 C62 C61 121.0(5) . . . no C47 C62 C63 120.6(5) . . . no C61 C62 C63 118.1(5) . . . no C62 C63 C64 120.5(5) . . . no C63 C64 C65 119.9(6) . . . no C65 C64 C68 120.1(6) . . . no C63 C64 C68 120.1(6) . . . no C64 C65 C66 120.8(5) . . . no C61 C66 C67 119.4(5) . . . no C61 C66 C65 118.5(5) . . . no C65 C66 C67 121.9(5) . . . no C2 C67 C66 108.7(4) . . . no N61 C68 C64 120.0(6) . . . yes N62 C68 C64 117.0(7) . . . yes N61 C68 N62 123.0(7) . . . yes N62 C69 C70 114.6(7) . . . yes C69 C70 C71 113.4(8) . . . no O61 C72A C73A 110.0(6) . . . yes O61 C72B C73B 109.2(9) . . . yes O62A C73A C72A 109.5(7) . . . yes O62B C73B C72B 109.2(14) . . . yes O62A C74A C75A 108.5(10) . . . yes O62B C74B C75B 109(3) . . . yes C4 C3 H3 119.00 . . . no C2 C3 H3 119.00 . . . no C6 C5 H5 119.00 . . . no C4 C5 H5 119.00 . . . no C6 C7 H7A 109.00 . . . no C22 C7 H7A 109.00 . . . no C6 C7 H7B 109.00 . . . no C22 C7 H7B 109.00 . . . no H7A C7 H7B 108.00 . . . no C10 C9 H9A 109.00 . . . no N2 C9 H9B 109.00 . . . no C10 C9 H9B 109.00 . . . no H9A C9 H9B 108.00 . . . no N2 C9 H9A 109.00 . . . no H10A C10 H10B 108.00 . . . no C11 C10 H10B 109.00 . . . no C9 C10 H10A 109.00 . . . no C11 C10 H10A 109.00 . . . no C9 C10 H10B 109.00 . . . no C10 C11 H11B 110.00 . . . no C10 C11 H11C 109.00 . . . no C10 C11 H11A 110.00 . . . no H11B C11 H11C 109.00 . . . no H11A C11 H11C 109.00 . . . no H11A C11 H11B 110.00 . . . no O1 C12 H12B 110.00 . . . no O1 C12 H12A 110.00 . . . no H12A C12 H12B 109.00 . . . no C13 C12 H12A 110.00 . . . no C13 C12 H12B 110.00 . . . no C12 C13 H13B 110.00 . . . no O2A C13 H13B 110.00 . . . no H13A C13 H13B 109.00 . . . no C12 C13 H13A 110.00 . . . no H13C C13 H13D 108.00 . . . no O2B C13 H13C 110.00 . . . no C12 C13 H13C 110.00 . . . no C12 C13 H13D 110.00 . . . no O2B C13 H13D 110.00 . . . no O2A C13 H13A 110.00 . . . no O2A C14A H14A 110.00 . . . no C15A C14A H14B 110.00 . . . no O2A C14A H14B 110.00 . . . no H14A C14A H14B 108.00 . . . no C15A C14A H14A 110.00 . . . no C15B C14B H14D 110.00 . . . no H14C C14B H15F 68.00 . . 2_656 no H14D C14B H15F 130.00 . . 2_656 no O2B C14B H14C 110.00 . . . no H14C C14B H14D 108.00 . . . no O2B C14B H14D 110.00 . . . no O2B C14B H15F 118.00 . . 2_656 no C15B C14B H14C 110.00 . . . no C15B C14B H15F 43.00 . . 2_656 no C14A C15A H15A 110.00 . . . no H15A C15A H15C 109.00 . . . no H15A C15A H15B 109.00 . . . no C14A C15A H15C 109.00 . . . no H15B C15A H15C 109.00 . . . no C14A C15A H15B 110.00 . . . no C14B C15B H15F 61.00 . . 2_656 no H15E C15B H15F 168.00 . . 2_656 no H15E C15B H15F 109.00 . . . no C15B C15B H15F 36.00 2_656 . . no H15D C15B H15F 110.00 . . . no H15D C15B H15F 81.00 . . 2_656 no C14B C15B H15F 109.00 . . . no C15B C15B H15E 145.00 2_656 . . no C15B C15B H15D 96.00 2_656 . . no C14B C15B H15E 109.00 . . . no C15B C15B H15F 34.00 2_656 . 2_656 no H15D C15B H15E 109.00 . . . no C14B C15B H15D 110.00 . . . no H15F C15B H15F 70.00 . . 2_656 no C22 C23 H23 119.00 . . . no C24 C23 H23 119.00 . . . no C26 C25 H25 119.00 . . . no C24 C25 H25 119.00 . . . no C42 C27 H27B 110.00 . . . no H27A C27 H27B 108.00 . . . no C42 C27 H27A 109.00 . . . no C26 C27 H27A 110.00 . . . no C26 C27 H27B 110.00 . . . no C30 C29 H29A 109.00 . . . no H29A C29 H29B 108.00 . . . no N22 C29 H29A 109.00 . . . no N22 C29 H29B 109.00 . . . no C30 C29 H29B 109.00 . . . no C29 C30 H30A 109.00 . . . no C29 C30 H30B 109.00 . . . no H30A C30 H30B 108.00 . . . no C31 C30 H30A 109.00 . . . no C31 C30 H30B 109.00 . . . no H31B C31 H31C 110.00 . . . no H31A C31 H31B 109.00 . . . no C30 C31 H31A 109.00 . . . no C30 C31 H31C 109.00 . . . no C30 C31 H31B 109.00 . . . no H31A C31 H31C 109.00 . . . no C33 C32 H32A 110.00 . . . no O21 C32 H32A 110.00 . . . no C33 C32 H32B 110.00 . . . no H32A C32 H32B 108.00 . . . no O21 C32 H32B 110.00 . . . no O22 C33 H33A 110.00 . . . no H33A C33 H33B 108.00 . . . no C32 C33 H33B 110.00 . . . no O22 C33 H33B 110.00 . . . no C32 C33 H33A 110.00 . . . no C35 C34 H34B 110.00 . . . no O22 C34 H34B 110.00 . . . no O22 C34 H34A 110.00 . . . no C35 C34 H34A 110.00 . . . no H34A C34 H34B 108.00 . . . no H35B C35 H35C 109.00 . . . no H35A C35 H35B 109.00 . . . no C34 C35 H35B 110.00 . . . no C34 C35 H35C 110.00 . . . no C34 C35 H35A 109.00 . . . no H35A C35 H35C 109.00 . . . no C42 C43 H43 119.00 . . . no C44 C43 H43 119.00 . . . no C44 C45 H45 120.00 . . . no C46 C45 H45 120.00 . . . no H47A C47 H47B 108.00 . . . no C62 C47 H47B 110.00 . . . no C62 C47 H47A 110.00 . . . no C46 C47 H47A 110.00 . . . no C46 C47 H47B 110.00 . . . no N42 C49 H49B 109.00 . . . no N42 C49 H49A 109.00 . . . no C50 C49 H49A 109.00 . . . no H49A C49 H49B 108.00 . . . no C50 C49 H49B 109.00 . . . no C51 C50 H50A 109.00 . . . no C49 C50 H50B 109.00 . . . no H50A C50 H50B 108.00 . . . no C51 C50 H50B 109.00 . . . no C49 C50 H50A 109.00 . . . no H51A C51 H51C 109.00 . . . no C50 C51 H51A 109.00 . . . no H51B C51 H51C 110.00 . . . no C50 C51 H51C 109.00 . . . no C50 C51 H51B 109.00 . . . no H51A C51 H51B 110.00 . . . no C53 C52 H52B 110.00 . . . no O41 C52 H52B 110.00 . . . no O41 C52 H52A 110.00 . . . no H52A C52 H52B 108.00 . . . no C53 C52 H52A 110.00 . . . no C52 C53 H53C 110.00 . . . no C52 C53 H53A 110.00 . . . no H53A C53 H53B 108.00 . . . no O42B C53 H53C 110.00 . . . no C52 C53 H53B 110.00 . . . no C52 C53 H53D 110.00 . . . no O42A C53 H53A 110.00 . . . no H53C C53 H53D 108.00 . . . no O42A C53 H53B 110.00 . . . no O42B C53 H53D 110.00 . . . no C55A C54A H54B 110.00 . . . no C55A C54A H54A 110.00 . . . no O42A C54A H54A 110.00 . . . no H54A C54A H54B 108.00 . . . no O42A C54A H54B 110.00 . . . no H54C C54B H54D 108.00 . . . no O42B C54B H54C 110.00 . . . no C55B C54B H54C 110.00 . . . no C55B C54B H54D 110.00 . . . no O42B C54B H54D 110.00 . . . no C54A C55A H55B 110.00 . . . no C54A C55A H55C 109.00 . . . no H55B C55A H55C 109.00 . . . no H55A C55A H55C 109.00 . . . no H55A C55A H55B 110.00 . . . no C54A C55A H55A 109.00 . . . no C54B C55B H55D 110.00 . . . no H55D C55B H55F 109.00 . . . no H55E C55B H55F 109.00 . . . no C54B C55B H55E 109.00 . . . no H55D C55B H55E 109.00 . . . no C54B C55B H55F 110.00 . . . no C64 C63 H63 120.00 . . . no C62 C63 H63 120.00 . . . no C66 C65 H65 120.00 . . . no C64 C65 H65 119.00 . . . no C2 C67 H67B 110.00 . . . no C66 C67 H67B 110.00 . . . no H67A C67 H67B 108.00 . . . no C2 C67 H67A 110.00 . . . no C66 C67 H67A 110.00 . . . no C70 C69 H69A 109.00 . . . no H69A C69 H69B 107.00 . . . no C70 C69 H69B 109.00 . . . no N62 C69 H69A 109.00 . . . no N62 C69 H69B 109.00 . . . no C69 C70 H70H 109.00 . . . no C69 C70 H70G 109.00 . . . no H70G C70 H70H 108.00 . . . no C71 C70 H70G 109.00 . . . no C71 C70 H70H 109.00 . . . no C70 C71 H71C 109.00 . . . no C70 C71 H71E 110.00 . . . no H71C C71 H71E 109.00 . . . no C70 C71 H71D 109.00 . . . no H71C C71 H71D 110.00 . . . no H71D C71 H71E 109.00 . . . no O61 C72A H72B 110.00 . . . no C73A C72A H72A 110.00 . . . no O61 C72A H72A 110.00 . . . no C73A C72A H72B 110.00 . . . no H72A C72A H72B 108.00 . . . no O61 C72B H72D 110.00 . . . no O61 C72B H72C 110.00 . . . no C73B C72B H72C 110.00 . . . no H72C C72B H72D 108.00 . . . no C73B C72B H72D 110.00 . . . no C72A C73A H73A 110.00 . . . no O62A C73A H73B 110.00 . . . no C72A C73A H73B 110.00 . . . no H73A C73A H73B 108.00 . . . no O62A C73A H73A 110.00 . . . no H73C C73B H73D 108.00 . . . no C72B C73B H73C 110.00 . . . no O62B C73B H73D 110.00 . . . no C72B C73B H73D 110.00 . . . no O62B C73B H73C 110.00 . . . no O62A C74A H74B 110.00 . . . no C75A C74A H74A 110.00 . . . no C75A C74A H74B 110.00 . . . no H74A C74A H74B 108.00 . . . no O62A C74A H74A 110.00 . . . no H74C C74B H74D 108.00 . . . no C75B C74B H74D 110.00 . . . no C75B C74B H74C 110.00 . . . no O62B C74B H74C 110.00 . . . no O62B C74B H74D 110.00 . . . no C74A C75A H75B 109.00 . . . no H75B C75A H75C 109.00 . . . no H75A C75A H75C 110.00 . . . no C74A C75A H75A 109.00 . . . no H75A C75A H75B 109.00 . . . no C74A C75A H75C 110.00 . . . no H75D C75B H75F 109.00 . . . no C74B C75B H75E 109.00 . . . no C74B C75B H75D 109.00 . . . no H75D C75B H75E 109.00 . . . no H75E C75B H75F 110.00 . . . no C74B C75B H75F 110.00 . . . no O111 C111 C116 124.0(5) . . . yes O111 C111 C112 116.9(5) . . . yes C112 C111 C116 119.0(5) . . . no S111 C112 C113 116.9(4) . . . yes C111 C112 C113 120.3(5) . . . no S111 C112 C111 122.7(5) . . . yes C112 C113 C114 120.4(5) . . . no C113 C114 C115 119.5(5) . . . no S112 C114 C113 119.8(4) . . . yes S112 C114 C115 120.8(5) . . . yes C114 C115 C116 120.6(6) . . . no C111 C116 C115 120.1(5) . . . no S121 C116 C115 119.6(4) . . . yes S121 C116 C111 120.2(4) . . . yes O121 C121 C122 123.3(5) . . . yes C122 C121 C126 119.4(5) . . 2_675 no O121 C121 C126 117.4(5) . . 2_675 yes C121 C122 C123 120.0(5) . . . no S121 C122 C121 120.6(4) . . . yes S121 C122 C123 119.4(4) . . . yes C122 C123 C124 119.7(5) . . . no C123 C124 C125 119.7(5) . . . no S122 C124 C123 120.9(5) . . . yes S122 C124 C125 119.4(4) . . . yes C124 C125 C126 121.4(5) . . 2_675 no S111 C126 C121 123.2(5) . . 2_675 yes S111 C126 C125 116.9(4) . . 2_675 yes C121 C126 C125 119.8(5) 2_675 . 2_675 no H99A O99 H99B 107.00 . . . no C114 C113 H113 120.00 . . . no C112 C113 H113 120.00 . . . no C116 C115 H115 120.00 . . . no C114 C115 H115 120.00 . . . no C124 C123 H123 120.00 . . . no C122 C123 H123 120.00 . . . no C124 C125 H125 119.00 . . . no C126 C125 H125 119.00 2_675 . . no C212 C211 C216 119.3(5) . . . no O211 C211 C212 123.3(5) . . . yes O211 C211 C216 117.4(5) . . . yes C211 C212 C213 119.3(5) . . . no S211 C212 C213 119.3(4) . . . yes S211 C212 C211 121.3(4) . . . yes C212 C213 C214 120.4(5) . . . no S212 C214 C215 118.7(5) . . . yes C213 C214 C215 121.1(5) . . . no S212 C214 C213 120.0(4) . . . yes C214 C215 C216 118.8(6) . . . no S221 C216 C215 116.3(5) . . . yes C211 C216 C215 121.0(5) . . . no S221 C216 C211 122.6(5) . . . yes O221 C221 C222 117.7(6) . . . yes O221 C221 C226 123.3(6) . . 2_566 yes C222 C221 C226 119.0(6) . . 2_566 no C221 C222 C223 120.3(5) . . . no S221 C222 C223 116.9(5) . . . yes S221 C222 C221 122.6(5) . . . yes C222 C223 C224 119.9(6) . . . no S222 C224 C223 118.8(5) . . . yes S222 C224 C225 121.2(4) . . . yes C223 C224 C225 120.0(6) . . . no C224 C225 C226 120.5(5) . . 2_566 no S211 C226 C225 119.4(4) . . 2_566 yes C221 C226 C225 120.3(6) 2_566 . 2_566 no S211 C226 C221 120.3(5) . . 2_566 yes C212 C213 H213 120.00 . . . no C214 C213 H213 120.00 . . . no C214 C215 H215 121.00 . . . no C216 C215 H215 121.00 . . . no C222 C223 H223 120.00 . . . no C224 C223 H223 120.00 . . . no C226 C225 H225 120.00 2_566 . . no C224 C225 H225 120.00 . . . no S361 C363 H36B 109.00 . . . no S361 C363 H36A 109.00 . . . no H36B C363 H36C 110.00 . . . no H36A C363 H36C 109.00 . . . no S361 C363 H36C 109.00 . . . no H36A C363 H36B 109.00 . . . no H36H C364 H36I 110.00 . . . no H36G C364 H36I 110.00 . . . no H36G C364 H36H 109.00 . . . no S361 C364 H36I 109.00 . . . no S361 C364 H36G 109.00 . . . no S361 C364 H36H 109.00 . . . no H36D C367 H36F 110.00 . . . no H36D C367 H36E 109.00 . . . no S365 C367 H36F 110.00 . . . no H36E C367 H36F 109.00 . . . no S365 C367 H36E 109.00 . . . no S365 C367 H36D 110.00 . . . no S365 C368 H36L 110.00 . . . no S365 C368 H36K 109.00 . . . no H36K C368 H36L 109.00 . . . no S365 C368 H36J 109.00 . . . no H36J C368 H36K 109.00 . . . no H36J C368 H36L 110.00 . . . no S371 C373 H37B 109.00 . . . no S371 C373 H37A 110.00 . . . no H37A C373 H37B 110.00 . . . no H37B C373 H37C 110.00 . . . no S371 C373 H37C 109.00 . . . no H37A C373 H37C 110.00 . . . no H37G C374 H37I 110.00 . . . no H37H C374 H37I 109.00 . . . no H37G C374 H37H 109.00 . . . no S371 C374 H37H 109.00 . . . no S371 C374 H37I 109.00 . . . no S371 C374 H37G 110.00 . . . no H37D C377 H37F 109.00 . . . no S375 C377 H37F 110.00 . . . no S375 C377 H37D 109.00 . . . no H37E C377 H37F 110.00 . . . no S375 C377 H37E 109.00 . . . no H37D C377 H37E 109.00 . . . no S375 C378 H37L 110.00 . . . no S375 C378 H37J 109.00 . . . no H37J C378 H37K 109.00 . . . no S375 C378 H37K 110.00 . . . no H37K C378 H37L 110.00 . . . no H37J C378 H37L 109.00 . . . no S301 C303 H30D 110.00 . . . no H30C C303 H30E 109.00 . . . no S301 C303 H30C 109.00 . . . no H30D C303 H30E 109.00 . . . no S301 C303 H30E 109.00 . . . no H30C C303 H30D 110.00 . . . no S301 C304 H30H 109.00 . . . no S301 C304 H30F 109.00 . . . no H30G C304 H30H 109.00 . . . no S301 C304 H30G 109.00 . . . no H30F C304 H30G 110.00 . . . no H30F C304 H30H 110.00 . . . no H31D C313 H31F 109.00 . . . no S311 C313 H31D 109.00 . . . no S311 C313 H31E 110.00 . . . no H31D C313 H31E 109.00 . . . no S311 C313 H31F 110.00 . . . no H31E C313 H31F 109.00 . . . no S311 C314 H31H 109.00 . . . no H31G C314 H31I 110.00 . . . no H31G C314 H31H 109.00 . . . no S311 C314 H31I 109.00 . . . no S311 C314 H31G 109.00 . . . no H31H C314 H31I 109.00 . . . no H32C C323 H32D 109.00 . . . no H32C C323 H32E 109.00 . . . no S321 C323 H32E 109.00 . . . no H32D C323 H32E 109.00 . . . no S321 C323 H32C 110.00 . . . no S321 C323 H32D 110.00 . . . no H32F C324 H32H 109.00 . . . no S321 C324 H32F 109.00 . . . no S321 C324 H32G 109.00 . . . no H32F C324 H32G 109.00 . . . no S321 C324 H32H 110.00 . . . no H32G C324 H32H 109.00 . . . no S331 C333 H33E 109.00 . . . no H33C C333 H33D 109.00 . . . no S331 C333 H33D 109.00 . . . no H33D C333 H33E 109.00 . . . no H33C C333 H33E 110.00 . . . no S331 C333 H33C 109.00 . . . no H33F C334 H33G 109.00 . . . no H33F C334 H33H 110.00 . . . no S331 C334 H33H 109.00 . . . no H33G C334 H33H 109.00 . . . no S331 C334 H33F 109.00 . . . no S331 C334 H33G 109.00 . . . no S341 C343 H34H 109.00 . . . no S341 C343 H34I 109.00 . . . no H34G C343 H34H 109.00 . . . no H34G C343 H34I 110.00 . . . no H34H C343 H34I 109.00 . . . no S341 C343 H34G 110.00 . . . no S341 C344 H34F 109.00 . . . no H34E C344 H34F 109.00 . . . no H34D C344 H34E 109.00 . . . no H34D C344 H34F 110.00 . . . no S341 C344 H34E 109.00 . . . no S341 C344 H34D 109.00 . . . no S351 C353 H35G 109.00 . . . no S351 C353 H35H 109.00 . . . no H35G C353 H35H 109.00 . . . no H35G C353 H35I 109.00 . . . no S351 C353 H35I 109.00 . . . no H35H C353 H35I 110.00 . . . no S351 C354 H35E 110.00 . . . no S351 C354 H35F 109.00 . . . no S351 C354 H35D 110.00 . . . no H35D C354 H35F 109.00 . . . no H35E C354 H35F 109.00 . . . no H35D C354 H35E 109.00 . . . 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C226 S211 C212 C211 103.9(5) . . . . no C226 S211 C212 C213 -76.9(5) . . . . no C212 S211 C226 C225 77.0(5) . . . 2_566 no C212 S211 C226 C221 -103.3(5) . . . 2_566 no O214 S212 C214 C215 -174.3(5) . . . . no O214 S212 C214 C213 1.5(5) . . . . no O212 S212 C214 C213 122.3(5) . . . . no O213 S212 C214 C215 65.6(5) . . . . no O213 S212 C214 C213 -118.6(5) . . . . no O212 S212 C214 C215 -53.5(6) . . . . no C222 S221 C216 C211 -50.9(6) . . . . no C216 S221 C222 C221 -52.2(6) . . . . no C216 S221 C222 C223 132.8(5) . . . . no C222 S221 C216 C215 134.1(5) . . . . no O223 S222 C224 C223 -169.9(5) . . . . no O224 S222 C224 C225 -107.7(6) . . . . no O224 S222 C224 C223 70.7(6) . . . . no O222 S222 C224 C223 -48.4(6) . . . . no O223 S222 C224 C225 11.7(6) . . . . no O222 S222 C224 C225 133.2(6) . . . . no O362 S361 C363 H36C 52.00 . . . . no O362 S361 C363 H36B 172.00 . . . . no C363 S361 C364 H36G 179.00 . . . . no C364 S361 C363 H36A -180.00 . . . . no C364 S361 C363 H36B 60.00 . . . . no O362 S361 C364 H36I -172.00 . . . . no C364 S361 C363 H36C -60.00 . . . . no O362 S361 C364 H36G 68.00 . . . . no O362 S361 C364 H36H -52.00 . . . . no C363 S361 C364 H36H 60.00 . . . . no O362 S361 C363 H36A -68.00 . . . . no C363 S361 C364 H36I -61.00 . . . . no C373 S371 C374 H37I -52.00 . . . . no C374 S371 C373 H37C -58.00 . . . . no O372 S371 C373 H37C 55.00 . . . . no O372 S371 C373 H37A -65.00 . . . . no C374 S371 C373 H37B 62.00 . . . . no O372 S371 C373 H37B 175.00 . . . . no C374 S371 C373 H37A -178.00 . . . . no O372 S371 C374 H37H -45.00 . . . . no C373 S371 C374 H37G -172.00 . . . . no O372 S371 C374 H37G 75.00 . . . . no O372 S371 C374 H37I -165.00 . . . . no C373 S371 C374 H37H 68.00 . . . . no O302 S301 C304 H30G -49.00 . . . . no O302 S301 C303 H30C -71.00 . . . . no C304 S301 C303 H30E -61.00 . . . . no C303 S301 C304 H30F 180.00 . . . . no C303 S301 C304 H30H -60.00 . . . . no O302 S301 C303 H30E 49.00 . . . . no C304 S301 C303 H30D 59.00 . . . . no C304 S301 C303 H30C 180.00 . . . . no O302 S301 C303 H30D 169.00 . . . . no O302 S301 C304 H30F 71.00 . . . . no C303 S301 C304 H30G 60.00 . . . . no O302 S301 C304 H30H -168.00 . . . . no O312 S311 C313 H31D -71.00 . . . . no C314 S311 C313 H31D 179.00 . . . . no C313 S311 C314 H31I -60.00 . . . . no C313 S311 C314 H31H 60.00 . . . . no O312 S311 C313 H31E 169.00 . . . . no O312 S311 C313 H31F 49.00 . . . . no O312 S311 C314 H31I -168.00 . . . . no C314 S311 C313 H31E 59.00 . . . . no O312 S311 C314 H31H -48.00 . . . . no C313 S311 C314 H31G -180.00 . . . . no C314 S311 C313 H31F -61.00 . . . . no O312 S311 C314 H31G 72.00 . . . . no O322 S321 C324 H32H -166.00 . . . . no O322 S321 C324 H32F 74.00 . . . . no C324 S321 C323 H32C -180.00 . . . . no O322 S321 C323 H32D 169.00 . . . . no O322 S321 C323 H32C -71.00 . . . . no O322 S321 C324 H32G -46.00 . . . . no C324 S321 C323 H32E -60.00 . . . . no O322 S321 C323 H32E 49.00 . . . . no C323 S321 C324 H32F -179.00 . . . . no C324 S321 C323 H32D 60.00 . . . . no C323 S321 C324 H32H -59.00 . . . . no C323 S321 C324 H32G 61.00 . . . . no O332 S331 C334 H33F 75.00 . . . . no O332 S331 C333 H33D 166.00 . . . . no C334 S331 C333 H33D 58.00 . . . . no O332 S331 C334 H33G -45.00 . . . . no O332 S331 C333 H33C -74.00 . . . . no O332 S331 C334 H33H -165.00 . . . . no C333 S331 C334 H33F -179.00 . . . . no C334 S331 C333 H33C 178.00 . . . . no C334 S331 C333 H33E -62.00 . . . . no C333 S331 C334 H33G 61.00 . . . . no O332 S331 C333 H33E 46.00 . . . . no C333 S331 C334 H33H -59.00 . . . . no C343 S341 C344 H34D 180.00 . . . . no O342 S341 C344 H34D 70.00 . . . . no C344 S341 C343 H34H 58.00 . . . . no O342 S341 C343 H34I 49.00 . . . . no O342 S341 C344 H34E -50.00 . . . . no O342 S341 C343 H34G -71.00 . . . . no C344 S341 C343 H34I -62.00 . . . . no O342 S341 C343 H34H 169.00 . . . . no C343 S341 C344 H34F -60.00 . . . . no O342 S341 C344 H34F -170.00 . . . . no C344 S341 C343 H34G 178.00 . . . . no C343 S341 C344 H34E 60.00 . . . . no C353 S351 C354 H35F -62.00 . . . . no C354 S351 C353 H35H 58.00 . . . . no O352 S351 C353 H35G -73.00 . . . . no C354 S351 C353 H35I -62.00 . . . . no O352 S351 C353 H35I 47.00 . . . . no O352 S351 C354 H35E -49.00 . . . . no O352 S351 C354 H35F -169.00 . . . . no C354 S351 C353 H35G 178.00 . . . . no C353 S351 C354 H35E 58.00 . . . . no O352 S351 C353 H35H 167.00 . . . . no O352 S351 C354 H35D 71.00 . . . . no C353 S351 C354 H35D 179.00 . . . . no C12 O1 C1 C6 89.8(6) . . . . no C1 O1 C12 C13 163.9(5) . . . . no C12 O1 C1 C2 -92.3(6) . . . . no C14A O2A C13 C12 -179.2(11) . . . . no C13 O2A C14A C15A -172.2(12) . . . . no C32 O21 C21 C26 116.0(5) . . . . no C21 O21 C32 C33 -98.3(6) . . . . no C32 O21 C21 C22 -68.7(6) . . . . no C33 O22 C34 C35 178.8(8) . . . . no C34 O22 C33 C32 -170.8(6) . . . . no C41 O41 C52 C53 -154.8(5) . . . . no C52 O41 C41 C42 -93.9(6) . . . . no C52 O41 C41 C46 90.2(6) . . . . no C54A O42A C53 C52 178.0(8) . . . . no C53 O42A C54A C55A -156.8(10) . . . . no C72A O61 C61 C62 -113.5(6) . . . . no C72A O61 C61 C66 72.7(7) . . . . no C61 O61 C72A C73A 123.6(6) . . . . no C73A O62A C74A C75A -162.1(12) . . . . no C74A O62A C73A C72A -87.0(12) . . . . no H111 O111 C111 C112 180.00 . . . . no H111 O111 C111 C116 1.00 . . . . no H121 O121 C121 C122 1.00 . . . . no H121 O121 C121 C126 179.00 . . . 2_675 no C9 N2 C8 N1 3.0(9) . . . . no C8 N2 C9 C10 -85.0(9) . . . . no C9 N2 C8 C4 -176.4(6) . . . . no C29 N22 C28 C24 -178.9(5) . . . . no C28 N22 C29 C30 -85.7(7) . . . . no C29 N22 C28 N21 1.5(10) . . . . no C49 N42 C48 N41 -17.9(8) . . . . no C48 N42 C49 C50 -111.8(7) . . . . no C49 N42 C48 C44 161.2(5) . . . . no C69 N62 C68 C64 -170.1(6) . . . . no C68 N62 C69 C70 79.8(9) . . . . no C69 N62 C68 N61 9.6(10) . . . . no C6 C1 C2 C3 -4.2(8) . . . . no C6 C1 C2 C67 172.2(5) . . . . no C2 C1 C6 C5 4.3(8) . . . . no C2 C1 C6 C7 -175.1(5) . . . . no O1 C1 C2 C67 -5.6(7) . . . . no O1 C1 C6 C7 2.8(7) . . . . no O1 C1 C6 C5 -177.8(4) . . . . no O1 C1 C2 C3 178.0(4) . . . . no C1 C2 C3 C4 0.3(8) . . . . no C3 C2 C67 C66 56.2(7) . . . . no C67 C2 C3 C4 -176.1(5) . . . . no C1 C2 C67 C66 -120.2(5) . . . . no C2 C3 C4 C8 -175.2(5) . . . . no C2 C3 C4 C5 3.2(8) . . . . no C5 C4 C8 N2 -147.5(5) . . . . no C5 C4 C8 N1 33.2(7) . . . . no C8 C4 C5 C6 175.4(5) . . . . no C3 C4 C5 C6 -3.0(8) . . . . no C3 C4 C8 N2 30.9(8) . . . . no C3 C4 C8 N1 -148.5(5) . . . . no C4 C5 C6 C7 178.8(5) . . . . no C4 C5 C6 C1 -0.7(8) . . . . no C1 C6 C7 C22 119.3(5) . . . . no C5 C6 C7 C22 -60.1(7) . . . . no C6 C7 C22 C21 -63.8(7) . . . . no C6 C7 C22 C23 112.8(6) . . . . no N2 C9 C10 C11 -55.5(15) . . . . no O1 C12 C13 O2A -74.9(8) . . . . no C22 C21 C26 C27 -169.8(5) . . . . no O21 C21 C22 C7 -7.3(8) . . . . no O21 C21 C26 C25 -175.0(5) . . . . no C22 C21 C26 C25 9.8(9) . . . . no O21 C21 C22 C23 175.9(5) . . . . no O21 C21 C26 C27 5.5(8) . . . . no C26 C21 C22 C7 167.8(5) . . . . no C26 C21 C22 C23 -8.9(8) . . . . no C7 C22 C23 C24 -175.2(5) . . . . no C21 C22 C23 C24 1.6(9) . . . . no C22 C23 C24 C28 -172.9(5) . . . . no C22 C23 C24 C25 4.7(9) . . . . no C23 C24 C28 N22 -163.0(6) . . . . no C23 C24 C25 C26 -3.8(9) . . . . no C28 C24 C25 C26 173.7(6) . . . . no C23 C24 C28 N21 16.6(9) . . . . no C25 C24 C28 N21 -160.9(6) . . . . no C25 C24 C28 N22 19.5(9) . . . . no C24 C25 C26 C27 176.4(5) . . . . no C24 C25 C26 C21 -3.2(9) . . . . no C25 C26 C27 C42 -114.9(6) . . . . no C21 C26 C27 C42 64.7(7) . . . . no C26 C27 C42 C41 -120.2(5) . . . . no C26 C27 C42 C43 59.0(6) . . . . no N22 C29 C30 C31 178.9(4) . . . . no O21 C32 C33 O22 74.4(6) . . . . no C46 C41 C42 C43 -5.8(7) . . . . no O41 C41 C42 C43 178.4(4) . . . . no O41 C41 C42 C27 -2.4(7) . . . . no C42 C41 C46 C45 5.3(7) . . . . no O41 C41 C46 C47 4.1(7) . . . . no C46 C41 C42 C27 173.4(4) . . . . no C42 C41 C46 C47 -171.7(5) . . . . no O41 C41 C46 C45 -178.9(4) . . . . no C27 C42 C43 C44 -177.5(5) . . . . no C41 C42 C43 C44 1.7(7) . . . . no C42 C43 C44 C48 178.3(5) . . . . no C42 C43 C44 C45 2.8(8) . . . . no C43 C44 C48 N42 151.5(5) . . . . no C45 C44 C48 N42 -32.9(7) . . . . no C48 C44 C45 C46 -179.0(5) . . . . no C43 C44 C48 N41 -29.3(7) . . . . no C45 C44 C48 N41 146.3(5) . . . . no C43 C44 C45 C46 -3.3(7) . . . . no C44 C45 C46 C41 -0.6(7) . . . . no C44 C45 C46 C47 176.5(5) . . . . no C41 C46 C47 C62 121.1(5) . . . . no C45 C46 C47 C62 -55.9(7) . . . . no C46 C47 C62 C63 102.1(6) . . . . no C46 C47 C62 C61 -71.7(7) . . . . no N42 C49 C50 C51 59.2(10) . . . . no O41 C52 C53 O42A -61.3(7) . . . . no O61 C61 C66 C67 5.2(8) . . . . no C66 C61 C62 C63 -5.9(9) . . . . no O61 C61 C62 C47 -5.7(8) . . . . no C62 C61 C66 C67 -168.3(5) . . . . no C62 C61 C66 C65 6.5(8) . . . . no O61 C61 C66 C65 -180.0(5) . . . . no O61 C61 C62 C63 -179.7(5) . . . . no C66 C61 C62 C47 168.0(5) . . . . no C61 C62 C63 C64 1.4(8) . . . . no C47 C62 C63 C64 -172.6(5) . . . . no C62 C63 C64 C68 -178.1(6) . . . . no C62 C63 C64 C65 2.4(9) . . . . no C63 C64 C68 N62 33.0(9) . . . . no C63 C64 C65 C66 -1.9(9) . . . . no C63 C64 C68 N61 -146.7(6) . . . . no C68 C64 C65 C66 178.7(6) . . . . no C65 C64 C68 N62 -147.5(6) . . . . no C65 C64 C68 N61 32.8(9) . . . . no C64 C65 C66 C67 172.2(5) . . . . no C64 C65 C66 C61 -2.5(9) . . . . no C65 C66 C67 C2 -101.6(6) . . . . no C61 C66 C67 C2 73.0(7) . . . . no N62 C69 C70 C71 49.0(11) . . . . no O61 C72A C73A O62A -79.4(8) . . . . no C111 C112 C113 H113 178.00 . . . . no S111 C112 C113 H113 -6.00 . . . . no H113 C113 C114 S112 1.00 . . . . no H113 C113 C114 C115 -178.00 . . . . no S112 C114 C115 H115 1.00 . . . . no C113 C114 C115 H115 180.00 . . . . no H115 C115 C116 C111 178.00 . . . . no H115 C115 C116 S121 1.00 . . . . no C121 C122 C123 H123 -179.00 . . . . no S121 C122 C123 H123 1.00 . . . . no H123 C123 C124 C125 -180.00 . . . . no H123 C123 C124 S122 -2.00 . . . . no C123 C124 C125 H125 178.00 . . . . no S122 C124 C125 H125 0.00 . . . . no H125 C125 C126 S111 7.00 . . 2_675 2_675 no H125 C125 C126 C121 -177.00 . . 2_675 . no C212 C211 C216 C215 -1.3(9) . . . . no C216 C211 C212 S211 -177.3(4) . . . . no O211 C211 C212 S211 2.3(8) . . . . no C216 C211 C212 C213 3.5(8) . . . . no O211 C211 C212 C213 -176.9(5) . . . . no O211 C211 C216 C215 179.1(5) . . . . no C212 C211 C216 S221 -176.0(4) . . . . no O211 C211 C216 S221 4.4(8) . . . . no C211 C212 C213 C214 -2.5(8) . . . . no S211 C212 C213 C214 178.3(4) . . . . no C212 C213 C214 S212 -176.4(4) . . . . no C212 C213 C214 C215 -0.7(9) . . . . no S212 C214 C215 C216 178.7(5) . . . . no C213 C214 C215 C216 2.9(9) . . . . no C214 C215 C216 S221 173.1(5) . . . . no C214 C215 C216 C211 -1.9(9) . . . . no O221 C221 C226 C225 -176.8(6) . . 2_566 . no O221 C221 C226 S211 3.0(9) . . 2_566 2_566 no C222 C221 C226 C225 1.2(9) . . 2_566 . no C226 C221 C222 C223 1.2(9) 2_566 . . . no C226 C221 C222 S221 -173.6(5) 2_566 . . . no C222 C221 C226 S211 -179.1(5) . . 2_566 2_566 no O221 C221 C222 C223 179.3(6) . . . . no O221 C221 C222 S221 4.5(8) . . . . no C221 C222 C223 C224 -1.8(9) . . . . no S221 C222 C223 C224 173.3(5) . . . . no C222 C223 C224 S222 -178.4(5) . . . . no C222 C223 C224 C225 0.0(9) . . . . no S222 C224 C225 C226 -179.2(5) . . . 2_566 no C223 C224 C225 C226 2.5(9) . . . 2_566 no C224 C225 C226 S211 177.2(5) . . 2_566 2_566 no C224 C225 C226 C221 -3.1(9) . . 2_566 . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag S111 O111 2.980(4) . . no S111 O121 3.004(4) . 2_675 no S111 C363 3.693(12) . 2_675 no S121 O312 3.255(4) . . no S121 O121 3.091(4) . . no S121 O111 3.089(4) . . no S111 H36B 3.1700 . 2_675 no S211 O322 3.238(4) . . no S211 O221 3.080(4) . 2_566 no S211 O211 3.092(4) . . no S211 C54B 3.68(3) . . no S112 H99B 2.9100 . 2_675 no S112 H22 3.1300 . 1_565 no S112 H25 3.1100 . 1_565 no S221 O221 2.998(4) . . no S121 H111 2.5700 . . no S121 H121 2.5700 . . no S221 O211 2.986(4) . . no S122 H70C 2.9500 . 2_765 no S122 H70E 2.9500 . 2_765 no S122 H9B 3.1300 . 2_765 no S122 H49B 3.0500 . 2_765 no S301 C28 3.480(6) . . no S301 C24 3.452(6) . . no S211 H54B 3.1900 . . no S211 H211 2.5700 . . no S211 H54C 3.1300 . . no S211 H74B 3.0100 . . no S211 H55A 3.1200 . . no S211 H221 2.5600 . 2_566 no S311 O111 3.466(4) . . no S212 H70A 3.0300 . 1_465 no S212 H69A 2.9400 . 1_455 no S212 H71A 3.0700 . 1_455 no S321 C373 3.598(9) . . no S321 C15A 3.639(17) . . no S321 C377 3.51(3) . . no S321 O211 3.485(4) . . no S222 H3 3.1300 . 2_666 no S222 H2 2.9300 . 2_666 no S222 H65 3.1900 . 2_666 no S341 O214 3.454(6) . . no S351 C215 3.695(7) . . no S361 C121 3.581(6) . . no S361 O121 3.336(5) . . no S301 H70F 3.0700 . . no S301 H70D 3.1300 . . no S311 H111 2.9600 . . no S311 H36I 3.0900 . . no S311 H121 3.0400 . . no S321 H15A 2.8100 . . no S321 H211 2.9700 . . no S321 H221 3.0100 . 2_566 no S321 H37E 2.9100 . . no S321 H37A 3.1500 . . no S341 H54D 3.0600 . . no S341 H213 3.1600 . . no S341 H35D 3.1900 . . no S351 H99A 2.8700 . . no S361 H62 3.0400 . . no S375 H70B 3.0400 . 2_656 no O1 C32 3.106(7) . . no O1 C72B 2.335(12) . . no O1 C14B 3.05(4) . . no O1 C72A 3.334(8) . . no O1 O2A 2.889(13) . . no O1 O2B 2.92(2) . . no O2A O1 2.889(13) . . no O2B O1 2.92(2) . . no O21 C41 3.234(6) . . no O21 C42 3.033(6) . . no O21 C6 3.121(7) . . no O21 O22 2.938(7) . . no O21 C1 3.310(7) . . no O21 O41 3.233(5) . . no O22 O21 2.938(7) . . no O22 C27 3.398(7) . . no O22 C21 3.159(8) . . no O22 C26 3.306(8) . . no O41 O21 3.233(5) . . no O41 O42A 2.820(9) . . no O41 O42B 2.819(16) . . no O42A O41 2.820(9) . . no O42B C47 3.378(17) . . no O42B O41 2.819(16) . . no O61 C2 3.201(7) . . no O61 C46 3.161(6) . . no O61 O62B 2.842(16) . . no O61 C1 3.385(7) . . no O61 C41 3.387(6) . . no O61 O62A 2.992(9) . . no O62A O61 2.992(9) . . no O62B C66 3.364(19) . . no O62B C61 3.069(17) . . no O62B O61 2.842(16) . . no O99 C113 3.237(12) . 2_675 no O99 O112 2.807(13) . 2_675 no O99 O352 2.737(14) . . no O1 H72D 1.7100 . . no O1 H14D 2.4300 . . no O1 H7A 2.3900 . . no O1 H72C 2.1700 . . no O1 H67A 2.4200 . . no O1 H32A 2.4200 . . no O1 H72B 2.5600 . . no O2A H72B 2.8200 . . no O2A H67A 2.7200 . . no O2B H15D 2.1800 . 2_656 no O111 C126 2.894(7) . . no O111 S111 2.980(4) . . no O111 S311 3.466(4) . . no O111 C121 3.294(6) . 2_675 no O111 S121 3.089(4) . . no O111 O312 2.689(6) . . no O111 C35 3.152(15) . 1_565 no O112 O99 2.807(13) . 2_675 no O112 C304 3.366(7) . 2_765 no O113 C29 3.324(7) . 1_565 no O113 C303 3.352(7) . 2_765 no O113 N22 2.804(6) . 1_565 no O113 C303 3.390(9) . 1_565 no O114 C43 3.310(7) . 1_565 no O121 O312 2.743(5) . . no O121 C112 2.919(6) . 2_675 no O21 H72D 2.8500 . . no O121 C314 3.370(9) . . no O21 H27B 2.6900 . . no O21 H7A 2.7700 . . no O121 S361 3.336(5) . . no O121 C363 3.321(13) . . no O121 S121 3.091(4) . . no O121 S111 3.004(4) . 2_675 no O121 C111 3.322(6) . 2_675 no O122 C304 3.332(8) . 2_765 no O122 N1 2.851(7) . 2_765 no O22 H27B 2.6700 . . no O122 C313 3.306(11) . 2_675 no O123 C49 3.343(8) . 2_765 no O124 N41 2.890(6) . 2_765 no O41 H33B 2.5900 . . no O41 H73A 2.6900 . . no O41 H27B 2.4200 . . no O41 H47A 2.4400 . . no O42A H34A 2.8900 . . no O42A H33B 2.6000 . . no O42A H73A 2.8200 . . no O42B H47A 2.4600 . . no O61 H47A 2.6300 . . no O62A H53A 2.6000 . . no O62A H47A 2.5700 . . no O62B H67A 2.8900 . . no O99 H113 2.7500 . 2_675 no O99 H36B 2.6400 . . no O99 H36I 2.6200 . . no O99 H35E 2.7600 . . no O211 S221 2.986(4) . . no O211 C323 3.417(12) . . no O111 H35A 2.5800 . 1_565 no O211 O322 2.686(6) . . no O211 C222 2.933(7) . . no O111 H31H 2.7300 . . no O211 S321 3.485(4) . . no O111 H31F 2.6900 . . no O211 S211 3.092(4) . . no O112 H99B 1.9900 . 2_675 no O112 H30H 2.3900 . 2_765 no O112 H35I 2.8200 . 2_675 no O213 C31 3.364(8) . 1_465 no O213 C30 3.248(6) . 1_465 no O213 C29 3.319(6) . 1_465 no O113 H30D 2.4100 . 2_765 no O113 H30C 2.5700 . 1_565 no O213 N21 2.849(6) . 1_465 no O113 H25 2.8700 . 1_565 no O113 H115 2.5100 . . no O113 H22 2.0200 . 1_565 no O114 H43 2.6700 . 1_565 no O114 H31A 2.8300 . 2_765 no O214 N61 2.876(8) . 1_455 no O214 S341 3.454(6) . . no O114 H113 2.7600 . . no O114 H27A 2.8300 . 1_565 no O221 S211 3.080(4) . 2_566 no O121 H36B 2.7400 . . no O221 S221 2.998(4) . . no O121 H36E 2.6600 . . no O221 C216 2.965(7) . . no O121 H31G 2.8600 . . no O222 C323 3.278(11) . . no O122 H70E 2.0100 . 2_765 no O122 H10B 2.8800 . 2_765 no O122 H9B 2.7200 . 2_765 no O122 H30G 2.3900 . 2_765 no O122 H31E 2.5000 . 2_675 no O123 H125 2.8100 . . no O123 H9B 2.5400 . 2_765 no O123 H33F 2.6500 . 2_665 no O123 H51B 2.8300 . 2_765 no O123 H49B 2.4900 . 2_765 no O223 N61 2.918(7) . 2_666 no O124 H70C 2.0500 . 2_765 no O124 H49B 2.6600 . 2_765 no O124 H30E 2.6500 . 2_765 no O124 H123 2.5400 . . no O224 N2 2.807(7) . 2_666 no O224 C3 3.284(8) . 2_666 no O302 N41 2.869(6) . . no O302 N1 2.780(6) . . no O211 H32G 2.7800 . . no O211 H32E 2.6800 . . no O312 S121 3.255(4) . . no O212 H69A 2.6800 . 1_455 no O312 O121 2.743(5) . . no O312 O111 2.689(6) . . no O212 H215 2.9000 . . no O213 H35F 2.6400 . . no O213 H35H 2.7700 . . no O213 H31C 2.6900 . 1_465 no O213 H29B 2.6300 . 1_465 no O213 H30B 2.7700 . 1_465 no O213 H70A 2.0000 . 1_465 no O214 H34H 2.7000 . . no O214 H34F 2.7400 . . no O214 H71A 2.0200 . 1_455 no O214 H69A 2.6400 . 1_455 no O214 H213 2.4500 . . no O322 S211 3.238(4) . . no O222 H223 2.8000 . . no O222 H65 2.5700 . 2_666 no O322 O211 2.686(6) . . no O222 H32D 2.5300 . . no O222 H67B 2.6500 . 2_666 no O322 O221 2.703(6) . 2_566 no O223 H71B 2.0700 . 2_666 no O223 H65 2.9100 . 2_666 no O223 H225 2.5300 . . no O224 H3 2.8000 . 2_666 no O224 H2 1.9500 . 2_666 no O352 C364 3.399(15) . . no O352 O99 2.737(14) . . no O362 N62 2.643(10) . . no O362 C63 3.121(9) . . no O366 N62 3.02(2) . . no O366 C63 3.32(3) . . no O372 C215 3.406(9) . 2_566 no O372 C23 3.252(8) . 2_656 no O372 N21 2.885(7) . 2_656 no O376 C23 3.15(2) . 2_656 no O376 N21 2.66(2) . 2_656 no O302 H70F 1.9300 . . no O302 H5 2.8200 . . no O302 H70D 2.0500 . . no O312 H36I 2.8200 . . no O312 H111 1.9400 . . no O312 H121 1.9900 . . no O322 H74B 2.8400 . . no O322 H211 1.9400 . . no O322 H221 1.9600 . 2_566 no O332 H34I 2.6700 . . no O342 H53C 2.6400 . . no O342 H33G 2.7500 . . no O342 H54D 2.5700 . . no O342 H53B 2.6200 . . no O342 H33E 2.5100 . . no O352 H36F 2.9100 . . no O352 H36K 2.8700 . . no O352 H99A 1.9200 . . no O362 H63 2.6500 . . no O362 H62 1.7700 . . no O366 H63 2.6400 . . no O366 H62 2.1900 . . no O372 H215 2.4700 . 2_566 no O372 H70B 2.0300 . 2_656 no O372 H23 2.4200 . 2_656 no O376 H23 2.4400 . 2_656 no O376 H215 2.7000 . 2_566 no O376 H70B 1.8200 . 2_656 no N1 O302 2.780(6) . . no N1 O122 2.851(7) . 2_765 no N1 C10 3.385(14) . . no N2 O224 2.807(7) . 2_666 no N21 O376 2.66(2) . 2_656 no N21 C30 3.436(7) . . no N21 O372 2.885(7) . 2_656 no N21 O213 2.849(6) . 1_645 no N22 O113 2.804(6) . 1_545 no N41 O302 2.869(6) . . no N41 O124 2.890(6) . 2_765 no N42 O332 2.773(8) . 2_665 no N61 O214 2.876(8) . 1_655 no N61 O223 2.918(7) . 2_666 no N62 O366 3.02(2) . . no N62 O362 2.643(10) . . no N1 H5 2.6500 . . no N1 H9B 2.6000 . . no N1 H10B 2.9100 . . no N2 H3 2.6400 . . no N2 H11B 2.5700 . . no N21 H23 2.5400 . . no N21 H29B 2.5800 . . no N22 H115 2.9100 . 1_545 no N22 H25 2.6000 . . no N41 H43 2.6900 . . no N41 H49B 2.5200 . . no N42 H51C 2.6100 . . no N42 H45 2.5700 . . no N61 H69A 2.6600 . . no N61 H65 2.6700 . . no N62 H71E 2.5600 . . no N62 H63 2.6400 . . no C1 O61 3.385(7) . . no C1 O21 3.310(7) . . no C1 C72B 2.905(14) . . no C2 C72B 2.978(15) . . no C2 O61 3.201(7) . . no C3 O224 3.284(8) . 2_666 no C3 C65 3.476(8) . . no C6 O21 3.121(7) . . no C7 C32 3.167(8) . . no C7 C14B 3.59(4) . . no C7 C12 3.467(7) . . no C10 N1 3.385(14) . . no C12 C7 3.467(7) . . no C12 C67 3.527(8) . . no C12 C72B 3.409(11) . . no C13 C72B 3.513(11) . . no C14A C377 3.22(4) . . no C14B C7 3.59(4) . . no C14B C32 3.46(4) . . no C14B O1 3.05(4) . . no C15A S321 3.639(17) . . no C21 O22 3.159(8) . . no C23 O372 3.252(8) . 2_656 no C23 O376 3.15(2) . 2_656 no C24 S301 3.452(6) . . no C26 O22 3.306(8) . . no C27 O22 3.398(7) . . no C27 C52 3.554(9) . . no C28 S301 3.480(6) . . no C29 O113 3.324(7) . 1_545 no C29 O213 3.319(6) . 1_645 no C30 N21 3.436(7) . . no C30 C303 3.567(7) . 2_755 no C30 O213 3.248(6) . 1_645 no C31 O213 3.364(8) . 1_645 no C32 C72B 3.477(13) . . no C32 O1 3.106(7) . . no C32 C14B 3.46(4) . . no C32 C7 3.167(8) . . no C35 O111 3.152(15) . 1_545 no C35 C111 3.374(15) . 1_545 no C41 O21 3.234(6) . . no C41 O61 3.387(6) . . no C42 O21 3.033(6) . . no C43 O114 3.310(7) . 1_545 no C45 C63 3.429(8) . . no C46 O61 3.161(6) . . no C47 C52 3.507(9) . . no C47 O42B 3.378(17) . . no C48 C51 3.488(14) . . no C49 O332 3.373(9) . 2_665 no C49 O123 3.343(8) . 2_765 no C51 C48 3.488(14) . . no C52 C47 3.507(9) . . no C52 C27 3.554(9) . . no C54B S211 3.68(3) . . no C61 O62B 3.069(17) . . no C63 C45 3.429(8) . . no C63 O362 3.121(9) . . no C63 O366 3.32(3) . . no C65 C3 3.476(8) . . no C66 O62B 3.364(19) . . no C66 C74B 3.42(3) . . no C67 C12 3.527(8) . . no C67 C74B 3.35(3) . . no C67 C73B 3.519(18) . . no C67 C72A 3.194(9) . . no C71 S331 3.694(10) . 2_665 no C72A O1 3.334(8) . . no C72A C67 3.194(9) . . no C72B C12 3.409(11) . . no C72B C1 2.905(14) . . no C72B C13 3.513(11) . . no C72B C2 2.978(15) . . no C72B O1 2.335(12) . . no C72B C32 3.477(13) . . no C73B C67 3.519(18) . . no C74B C66 3.42(3) . . no C74B C67 3.35(3) . . no C1 H72D 2.5100 . . no C1 H72C 2.5700 . . no C2 H12A 2.9700 . . no C2 H72D 3.0500 . . no C3 H2 2.5800 . . no C5 H70F 2.6300 . . no C7 H14D 2.6600 . . no C7 H37G 2.9400 . 2_656 no C7 H12B 3.0500 . . no C7 H32B 2.7400 . . no C8 H10B 3.0600 . . no C9 H70E 2.5300 . . no C10 H70E 2.9400 . . no C111 C35 3.374(15) . 1_565 no C111 O121 3.322(6) . 2_675 no C11 H2 3.0000 . . no C111 C121 3.586(8) . 2_675 no C12 H67A 3.0200 . . no C12 H7A 2.9000 . . no C12 H14D 2.3900 . . no C12 H72D 2.8900 . . no C12 H14C 2.6400 . . no C112 O121 2.919(6) . 2_675 no C12 H72C 3.0300 . . no C13 H72D 3.0800 . . no C13 H73D 3.0200 . . no C113 O99 3.237(12) . 2_675 no C14A H37F 2.3400 . . no C14B H32A 3.0700 . . no C14B H7A 2.6400 . . no C14B H32B 2.9100 . . no C14B H12B 2.1700 . . no C115 C123 3.524(8) . . no C115 C314 3.553(9) . 2_675 no C15A H37F 2.8900 . . no C15B H32B 3.0100 . . no C121 C363 3.595(14) . . no C121 C111 3.586(8) . 2_675 no C121 S361 3.581(6) . . no C121 O111 3.294(6) . 2_675 no C22 H32B 2.6700 . . no C22 H5 2.9100 . . no C123 C115 3.524(8) . . no C23 H70B 2.5000 . . no C25 H22 2.5500 . . no C126 O111 2.894(7) . . no C26 H43 2.9000 . . no C29 H70A 2.5000 . . no C30 H70A 2.9800 . . no C32 H72D 2.5900 . . no C32 H7A 2.5900 . . no C32 H14D 2.7300 . . no C33 H73A 2.9200 . . no C33 H55B 3.0700 . . no C33 H27B 2.9900 . . no C34 H27B 3.0100 . . no C43 H70D 2.6400 . . no C45 H42 2.6000 . . no C45 H33C 2.9600 . 2_665 no C46 H33C 2.9700 . 2_665 no C46 H52B 2.9500 . . no C48 H51C 2.9800 . . no C49 H71C 3.0500 . 2_765 no C49 H70C 2.6200 . . no C52 H47A 2.9800 . . no C52 H27B 3.0000 . . no C62 H45 2.7900 . . no C63 H45 2.8600 . . no C63 H62 2.5800 . . no C65 H3 2.9200 . . no C65 H71B 2.6500 . . no C66 H74C 2.8200 . . no C66 H3 2.8300 . . no C66 H72A 2.8500 . . no C67 H72A 3.1000 . . no C67 H72B 3.0400 . . no C67 H72D 2.9900 . . no C67 H74C 2.4900 . . no C69 H71A 2.6000 . . no C71 H62 3.0700 . . no C72A H67A 2.5500 . . no C72A H74A 3.0800 . . no C72B H13D 2.8700 . . no C72B H74C 2.8400 . . no C72B H32A 2.6700 . . no C73A H55B 2.9700 . . no C73B H13D 2.8500 . . no C74A H72A 2.8600 . . no C74B H67A 2.7400 . . no C74B H72C 2.8000 . . no C111 H35C 2.7700 . 1_565 no C112 H35C 3.0900 . 1_565 no C113 H27A 2.9300 . 1_565 no C213 C225 3.433(8) . 2_566 no C113 H99B 3.0000 . 2_675 no C113 H31G 2.9600 . 2_675 no C114 H25 2.9000 . 1_565 no C114 H31G 2.8200 . 2_675 no C215 S351 3.695(7) . . no C115 H22 3.0400 . 1_565 no C115 H31G 3.0100 . 2_675 no C115 H25 3.0100 . 1_565 no C216 O221 2.965(7) . . no C222 O211 2.933(7) . . no C123 H71D 3.0000 . . no C123 H31H 3.0700 . 2_675 no C124 H71D 3.0200 . . no C224 C324 3.582(10) . . no C125 H33F 2.9900 . 2_665 no C225 C324 3.599(10) . . no C225 C213 3.433(8) . 2_566 no C303 O113 3.390(9) . 1_545 no C303 O113 3.352(7) . 2_765 no C304 O122 3.332(8) . 2_765 no C304 O112 3.366(7) . 2_765 no C313 O122 3.306(11) . 2_675 no C213 H225 3.0700 . 2_566 no C314 O121 3.370(9) . . no C314 C115 3.553(9) . 2_675 no C323 O222 3.278(11) . . no C323 O211 3.417(12) . . no C324 O221 3.409(9) . 2_566 no C324 C213 3.567(9) . 2_566 no C324 C225 3.599(10) . . no C324 C214 3.551(9) . 2_566 no C324 C224 3.582(10) . . no C224 H32G 2.9900 . . no C225 H32G 3.0300 . . no C225 H213 3.0800 . 2_566 no C363 O121 3.321(13) . . no C363 C121 3.595(14) . . no C363 S111 3.693(12) . 2_675 no C364 O352 3.399(15) . . no C373 S321 3.598(9) . . no C373 O221 3.373(13) . 2_566 no C377 C14A 3.22(4) . . no C377 S321 3.51(3) . . no C377 O212 3.10(3) . 2_566 no C303 H70D 3.0700 . . no C304 H31I 3.0800 . 1_645 no C354 H99A 2.9700 . . no C377 H14A 2.9100 . . no C377 H14B 2.7500 . . no H2 H3 2.1900 . . no H2 O224 1.9500 . 2_666 no H2 C11 3.0000 . . no H2 C3 2.5800 . . no H2 S222 2.9300 . 2_666 no H2 H11B 2.5500 . . no H3 S222 3.1300 . 2_666 no H3 C65 2.9200 . . no H3 H2 2.1900 . . no H3 C66 2.8300 . . no H3 N2 2.6400 . . no H3 O224 2.8000 . 2_666 no H5 C22 2.9100 . . no H5 N1 2.6500 . . no H5 O302 2.8200 . . no H5 H70F 2.1800 . . no H7A O1 2.3900 . . no H7A C12 2.9000 . . no H7A O21 2.7700 . . no H7A H14D 1.6900 . . no H7A C14B 2.6400 . . no H7A C32 2.5900 . . no H7A H32B 2.0700 . . no H7A H12B 2.4700 . . no H7B H37G 2.5600 . 2_656 no H7B H23 2.3700 . . no H9A H11C 2.5600 . . no H9B S122 3.1300 . 2_765 no H9B N1 2.6000 . . no H9B H70E 2.1000 . . no H9B O123 2.5400 . 2_765 no H9B O122 2.7200 . 2_765 no H10B N1 2.9100 . . no H10B C8 3.0600 . . no H10B H31E 2.5400 . 1_645 no H10B O122 2.8800 . 2_765 no H10B H70E 2.4200 . . no H11B H2 2.5500 . . no H11B N2 2.5700 . . no H11C H9A 2.5600 . . no H12A C2 2.9700 . . no H12B H14C 1.9300 . . no H12B H14D 1.9800 . . no H12B C7 3.0500 . . no H12B C14B 2.1700 . . no H12B H7A 2.4700 . . no H13A H14B 2.5400 . . no H13D C73B 2.8500 . . no H13D H73D 2.1100 . . no H13D C72B 2.8700 . . no H14A H37F 1.9700 . . no H14A C377 2.9100 . . no H14B C377 2.7500 . . no H14B H37F 2.0700 . . no H14B H13A 2.5400 . . no H14B H37K 2.5000 . . no H14C H15E 2.1100 . 2_656 no H14C C12 2.6400 . . no H14C H15D 2.1800 . 2_656 no H14C H12B 1.9300 . . no H14D H32B 2.1600 . . no H14D C7 2.6600 . . no H14D O1 2.4300 . . no H14D H7A 1.6900 . . no H14D H32A 2.4400 . . no H14D C32 2.7300 . . no H14D C12 2.3900 . . no H14D H12B 1.9800 . . no H15A H37F 2.4900 . . no H15A S321 2.8100 . . no H15D O2B 2.1800 . 2_656 no H15D H14C 2.1800 . 2_656 no H15E H14C 2.1100 . 2_656 no H22 C25 2.5500 . . no H22 C115 3.0400 . 1_545 no H22 O113 2.0200 . 1_545 no H22 S112 3.1300 . 1_545 no H22 H115 2.4600 . 1_545 no H22 H25 2.0300 . . no H23 O376 2.4400 . 2_656 no H23 H70B 2.0000 . . no H23 N21 2.5400 . . no H23 O372 2.4200 . 2_656 no H23 H7B 2.3700 . . no H25 S112 3.1100 . 1_545 no H25 C115 3.0100 . 1_545 no H25 O113 2.8700 . 1_545 no H25 C114 2.9000 . 1_545 no H25 H27A 2.3900 . . no H25 H22 2.0300 . . no H25 N22 2.6000 . . no H27A C113 2.9300 . 1_545 no H27A O114 2.8300 . 1_545 no H27A H25 2.3900 . . no H27B H52A 2.5900 . . no H27B C33 2.9900 . . no H27B C34 3.0100 . . no H27B O41 2.4200 . . no H27B C52 3.0000 . . no H27B H34A 2.5700 . . no H27B O22 2.6700 . . no H27B O21 2.6900 . . no H29A H31B 2.4800 . . no H29B N21 2.5800 . . no H29B H31C 2.4500 . . no H29B O213 2.6300 . 1_645 no H29B H70A 2.0500 . . no H30A H30C 2.4900 . 2_755 no H30A C303 2.9200 . 2_755 no H30B H70A 2.5200 . . no H30B H35H 2.5800 . 1_645 no H30B O213 2.7700 . 1_645 no H30C O113 2.5700 . 1_545 no H30D O113 2.4100 . 2_765 no H30D H30H 2.5400 . . no H30E O124 2.6500 . 2_765 no H30E H30G 2.5400 . . no H30G O122 2.3900 . 2_765 no H30G H30E 2.5400 . . no H30H O112 2.3900 . 2_765 no H30H H30D 2.5400 . . no H31A O114 2.8300 . 2_765 no H31B H29A 2.4800 . . no H31B H30E 2.4400 . 2_755 no H31B C303 2.9900 . 2_755 no H31C O213 2.6900 . 1_645 no H31C H29B 2.4500 . . no H31E O122 2.5000 . 2_675 no H31E H10B 2.5400 . 1_465 no H31E H31I 2.5500 . . no H31F H31H 2.5700 . . no H31F O111 2.6900 . . no H31F H35A 2.3900 . 1_565 no H31G C115 3.0100 . 2_675 no H31G C114 2.8200 . 2_675 no H31G C113 2.9600 . 2_675 no H31G O121 2.8600 . . no H31H H31F 2.5700 . . no H31H O111 2.7300 . . no H31H C123 3.0700 . 2_675 no H31I H31E 2.5500 . . no H32A C72B 2.6700 . . no H32A H72B 2.5700 . . no H32A H72D 1.7500 . . no H32A C14B 3.0700 . . no H32A O1 2.4200 . . no H32A H14D 2.4400 . . no H32B C15B 3.0100 . . no H32B H14D 2.1600 . . no H32B C22 2.6700 . . no H32B H7A 2.0700 . . no H32B C7 2.7400 . . no H32B C14B 2.9100 . . no H32C H75E 2.3900 . . no H32D H32H 2.5200 . . no H32D O222 2.5300 . . no H32E O211 2.6800 . . no H32E H32G 2.5200 . . no H32F O221 2.9100 . 2_566 no H32F C215 2.8600 . 2_566 no H32F C213 2.9800 . 2_566 no H32F C214 2.7400 . 2_566 no H32G O211 2.7800 . . no H32G C224 2.9900 . . no H32G H32E 2.5200 . . no H32G C225 3.0300 . . no H32H H32D 2.5200 . . no H33A H55B 2.4600 . . no H33B H73A 2.2600 . . no H33B O41 2.5900 . . no H33B H34A 2.4500 . . no H33B O42A 2.6000 . . no H33D H33H 2.3800 . . no H33E H33G 2.4400 . . no H33E O342 2.5100 . . no H33G O342 2.7500 . . no H33G H33E 2.4400 . . no H33H H33D 2.3800 . . no H34A O42A 2.8900 . . no H34A H27B 2.5700 . . no H34A H33B 2.4500 . . no H34D H54A 2.3700 . . no H34E H34I 2.5100 . . no H34F O214 2.7400 . . no H34F H34H 2.4800 . . no H34H O214 2.7000 . . no H34H H70H 2.4900 . 1_455 no H34H H34F 2.4800 . . no H34I O332 2.6700 . . no H34I H34E 2.5100 . . no H35A O111 2.5800 . 1_545 no H35A H31F 2.3900 . 1_545 no H35C C111 2.7700 . 1_545 no H35C C112 3.0900 . 1_545 no H35D S341 3.1900 . . no H35E H99B 2.5600 . . no H35E H99A 2.4400 . . no H35E O99 2.7600 . . no H35E H35I 2.4000 . . no H35F O213 2.6400 . . no H35F H35H 2.3900 . . no H35H H35F 2.3900 . . no H35H O213 2.7700 . . no H35H H30B 2.5800 . 1_465 no H35I H35E 2.4000 . . no H35I O112 2.8200 . 2_675 no H36B S111 3.1700 . 2_675 no H36B O99 2.6400 . . no H36B H36I 2.5300 . . no H36B O121 2.7400 . . no H36C H36H 2.5200 . . no H36E O121 2.6600 . . no H36E H36K 2.5900 . . no H36F O352 2.9100 . . no H36F H36K 2.4700 . . no H36H H36C 2.5200 . . no H36I H36B 2.5300 . . no H36I O312 2.8200 . . no H36I O99 2.6200 . . no H36I S311 3.0900 . . no H36I H99A 2.4400 . . no H36K H36F 2.4700 . . no H36K H36E 2.5900 . . no H36K O352 2.8700 . . no H37A O221 2.5800 . 2_566 no H37A S321 3.1500 . . no H37A C215 3.0000 . 2_566 no H37B H37I 2.4800 . . no H37C H37H 2.6000 . . no H37D O212 2.1300 . 2_566 no H37E H37K 2.3400 . . no H37E H37L 2.5700 . . no H37E S321 2.9100 . . no H37F H14B 2.0700 . . no H37F H14A 1.9700 . . no H37F H15A 2.4900 . . no H37F C15A 2.8900 . . no H37F C14A 2.3400 . . no H37G C7 2.9400 . 2_656 no H37G H7B 2.5600 . 2_656 no H37H H37C 2.6000 . . no H37I H37B 2.4800 . . no H37K H37E 2.3400 . . no H37K H14B 2.5000 . . no H37L H37E 2.5700 . . no H42 C45 2.6000 . . no H42 O332 1.9500 . 2_665 no H42 H45 2.2400 . . no H43 H70D 2.2100 . . no H43 O114 2.6700 . 1_545 no H43 N41 2.6900 . . no H43 C26 2.9000 . . no H45 C63 2.8600 . . no H45 C62 2.7900 . . no H45 O332 2.9000 . 2_665 no H45 H42 2.2400 . . no H45 N42 2.5700 . . no H47A O41 2.4400 . . no H47A O42B 2.4600 . . no H47A O62A 2.5700 . . no H47A O61 2.6300 . . no H47A C52 2.9800 . . no H47B H63 2.4000 . . no H49B H70C 1.9900 . . no H49B N41 2.5200 . . no H49B H51B 2.5200 . . no H49B O124 2.6600 . 2_765 no H49B S122 3.0500 . 2_765 no H49B O123 2.4900 . 2_765 no H50B O332 2.8400 . 2_665 no H51B O123 2.8300 . 2_765 no H51B H49B 2.5200 . . no H51C C48 2.9800 . . no H51C N42 2.6100 . . no H52A H27B 2.5900 . . no H52B C46 2.9500 . . no H53A H54B 2.3800 . . no H53A O62A 2.6000 . . no H53B O342 2.6200 . . no H53C H54D 2.5500 . . no H53C O342 2.6400 . . no H53D H54C 2.5900 . . no H54A H34D 2.3700 . . no H54B H53A 2.3800 . . no H54B S211 3.1900 . . no H54C H53D 2.5900 . . no H54C S211 3.1300 . . no H54D S341 3.0600 . . no H54D H53C 2.5500 . . no H54D O342 2.5700 . . no H55A S211 3.1200 . . no H55B C73A 2.9700 . . no H55B H33A 2.4600 . . no H55B H73B 2.4900 . . no H55B C33 3.0700 . . no H62 C63 2.5800 . . no H62 C71 3.0700 . . no H62 O362 1.7700 . . no H62 O366 2.1900 . . no H62 S361 3.0400 . . no H62 H63 2.2200 . . no H63 O362 2.6500 . . no H63 O366 2.6400 . . no H63 H62 2.2200 . . no H63 H47B 2.4000 . . no H63 N62 2.6400 . . no H65 S222 3.1900 . 2_666 no H65 H71B 2.2200 . . no H65 O223 2.9100 . 2_666 no H65 O222 2.5700 . 2_666 no H65 H67B 2.4300 . . no H65 N61 2.6700 . . no H67A O62B 2.8900 . . no H67A O1 2.4200 . . no H67A H72B 2.2200 . . no H67A C72A 2.5500 . . no H67A H74C 1.9400 . . no H67A C74B 2.7400 . . no H67A H72A 2.4700 . . no H67A O2A 2.7200 . . no H67A C12 3.0200 . . no H67B O222 2.6500 . 2_666 no H67B H74C 2.5200 . . no H67B H65 2.4300 . . no H69A S212 2.9400 . 1_655 no H69A H71A 2.1300 . . no H69A O212 2.6800 . 1_655 no H69A O214 2.6400 . 1_655 no H69A N61 2.6600 . . no H70A H30B 2.5200 . . no H70A S212 3.0300 . 1_645 no H70A H29B 2.0500 . . no H70A O213 2.0000 . 1_645 no H70A C29 2.5000 . . no H70A C30 2.9800 . . no H70B O376 1.8200 . 2_656 no H70B C23 2.5000 . . no H70B H23 2.0000 . . no H70B O372 2.0300 . 2_656 no H70B S375 3.0400 . 2_656 no H70C S122 2.9500 . 2_765 no H70C O124 2.0500 . 2_765 no H70C H49B 1.9900 . . no H70C C49 2.6200 . . no H70D O302 2.0500 . . no H70D S301 3.1300 . . no H70D C303 3.0700 . . no H70D H43 2.2100 . . no H70D C43 2.6400 . . no H70E H9B 2.1000 . . no H70E H10B 2.4200 . . no H70E S122 2.9500 . 2_765 no H70E O122 2.0100 . 2_765 no H70E C9 2.5300 . . no H70E C10 2.9400 . . no H70F O302 1.9300 . . no H70F S301 3.0700 . . no H70F C5 2.6300 . . no H70F H5 2.1800 . . no H70H H34H 2.4900 . 1_655 no H71A S212 3.0700 . 1_655 no H71A O214 2.0200 . 1_655 no H71A C69 2.6000 . . no H71A H69A 2.1300 . . no H71B H65 2.2200 . . no H71B O223 2.0700 . 2_666 no H71B C65 2.6500 . . no H71C C49 3.0500 . 2_765 no H71D C123 3.0000 . . no H71D C124 3.0200 . . no H71E N62 2.5600 . . no H71E S331 3.1400 . 2_665 no H72A C66 2.8500 . . no H72A C67 3.1000 . . no H72A C74A 2.8600 . . no H72A H74A 2.4700 . . no H72A H67A 2.4700 . . no H72B C67 3.0400 . . no H72B O2A 2.8200 . . no H72B H32A 2.5700 . . no H72B H67A 2.2200 . . no H72B O1 2.5600 . . no H72C H74C 2.2400 . . no H72C O1 2.1700 . . no H72C C74B 2.8000 . . no H72C C12 3.0300 . . no H72C C1 2.5700 . . no H72D C13 3.0800 . . no H72D C1 2.5100 . . no H72D C2 3.0500 . . no H72D C67 2.9900 . . no H72D C12 2.8900 . . no H72D H32A 1.7500 . . no H72D O21 2.8500 . . no H72D C32 2.5900 . . no H72D O1 1.7100 . . no H73A C33 2.9200 . . no H73A H33B 2.2600 . . no H73A O42A 2.8200 . . no H73A O41 2.6900 . . no H73B H74B 2.3000 . . no H73B H55B 2.4900 . . no H73D H13D 2.1100 . . no H73D C13 3.0200 . . no H73D H74D 2.5200 . . no H74A C72A 3.0800 . . no H74A H72A 2.4700 . . no H74B S211 3.0100 . . no H74B H73B 2.3000 . . no H74B O322 2.8400 . . no H74C H72C 2.2400 . . no H74C C72B 2.8400 . . no H74C C67 2.4900 . . no H74C H67A 1.9400 . . no H74C C66 2.8200 . . no H74C H67B 2.5200 . . no H74D H73D 2.5200 . . no H75E H32C 2.3900 . . no H99A H35E 2.4400 . . no H99A S351 2.8700 . . no H99A H36I 2.4400 . . no H99A C354 2.9700 . . no H99A O352 1.9200 . . no H99B H35E 2.5600 . . no H99B S112 2.9100 . 2_675 no H99B C113 3.0000 . 2_675 no H99B O112 1.9900 . 2_675 no H111 H121 2.3200 . . no H111 S121 2.5700 . . no H111 S311 2.9600 . . no H111 O312 1.9400 . . no H113 O99 2.7500 . 2_675 no H113 O114 2.7600 . . no H115 H123 2.5700 . . no H115 N22 2.9100 . 1_565 no H115 O113 2.5100 . . no H115 H22 2.4600 . 1_565 no H121 S121 2.5700 . . no H121 S311 3.0400 . . no H121 O312 1.9900 . . no H121 H111 2.3200 . . no H123 O124 2.5400 . . no H123 H115 2.5700 . . no H125 O123 2.8100 . . no H211 S211 2.5700 . . no H211 S321 2.9700 . . no H211 O322 1.9400 . . no H211 H221 2.4600 . 2_566 no H213 S341 3.1600 . . no H213 O214 2.4500 . . no H213 C225 3.0800 . 2_566 no H213 H225 2.4900 . 2_566 no H215 O212 2.9000 . . no H221 S211 2.5600 . 2_566 no H221 H211 2.4600 . 2_566 no H223 O222 2.8000 . . no H225 O223 2.5300 . . no H225 C213 3.0700 . 2_566 no H225 H213 2.4900 . 2_566 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # N2 H2 O224 0.8800 1.9500 2.807(7) 164.00 2_666 yes N22 H22 O113 0.8800 2.0200 2.804(6) 148.00 1_545 yes N42 H42 O332 0.8800 1.9500 2.773(8) 156.00 2_665 yes N62 H62 O362 0.8800 1.7700 2.643(10) 169.00 . yes N21 H70A O213 0.8800 2.0000 2.849(6) 162.00 1_645 yes N21 H70B O372 0.8800 2.0300 2.885(7) 164.00 2_656 yes N41 H70C O124 0.8800 2.0500 2.890(6) 160.00 2_765 yes N41 H70D O302 0.8800 2.0500 2.869(6) 154.00 . yes N1 H70E O122 0.8800 2.0100 2.851(7) 159.00 2_765 yes N1 H70F O302 0.8800 1.9300 2.780(6) 161.00 . yes N61 H71A O214 0.8800 2.0200 2.876(8) 162.00 1_655 yes N61 H71B O223 0.8800 2.0700 2.918(7) 160.00 2_666 yes O99 H99A S351 0.8200 2.8700 3.618(12) 152.00 . yes O99 H99A O352 0.8200 1.9200 2.737(14) 179.00 . yes O99 H99B O112 0.8200 1.9900 2.807(13) 180.00 2_675 yes O111 H111 S121 0.8400 2.5700 3.089(4) 121.00 . yes O111 H111 O312 0.8400 1.9400 2.689(6) 147.00 . yes O121 H121 S121 0.8400 2.5700 3.091(4) 121.00 . yes O121 H121 O312 0.8400 1.9900 2.743(5) 149.00 . yes O211 H211 S211 0.8400 2.5700 3.092(4) 121.00 . yes O211 H211 O322 0.8400 1.9400 2.686(6) 148.00 . yes O221 H221 S211 0.8400 2.5600 3.080(4) 122.00 2_566 yes O221 H221 O322 0.8400 1.9600 2.703(6) 147.00 2_566 yes C7 H7A O1 0.9900 2.3900 2.867(7) 109.00 . yes C9 H9B O123 0.9900 2.5400 3.506(8) 166.00 2_765 yes C11 H11B N2 0.9800 2.5700 2.90(3) 100.00 . yes C15A H15A S321 0.9800 2.8100 3.639(17) 143.00 . yes C23 H23 O372 0.9500 2.4200 3.252(8) 146.00 2_656 yes C27 H27B O41 0.9900 2.4200 2.888(7) 108.00 . yes C303 H30C O113 0.9800 2.5700 3.390(9) 141.00 1_545 yes C303 H30D O113 0.9800 2.4100 3.352(7) 161.00 2_765 yes C304 H30G O122 0.9800 2.3900 3.332(8) 161.00 2_765 yes C304 H30H O112 0.9800 2.3900 3.366(7) 175.00 2_765 yes C313 H31E O122 0.9800 2.5000 3.306(11) 140.00 2_675 yes C32 H32A O1 0.9900 2.4200 3.106(7) 126.00 . yes C323 H32D O222 0.9800 2.5300 3.278(11) 133.00 . yes C33 H33B O41 0.9900 2.5900 3.477(8) 150.00 . yes C33 H33B O42A 0.9900 2.6000 3.438(11) 143.00 . yes C333 H33E O342 0.9800 2.5100 3.451(13) 161.00 . yes C35 H35A O111 0.9800 2.5800 3.152(15) 117.00 1_545 yes C373 H37A O221 0.9800 2.5800 3.373(13) 138.00 2_566 yes C47 H47A O41 0.9900 2.4400 2.887(7) 107.00 . yes C47 H47A O62A 0.9900 2.5700 3.459(10) 150.00 . yes C49 H49B N41 0.9900 2.5200 2.903(8) 103.00 . yes C49 H49B O123 0.9900 2.4900 3.343(8) 145.00 2_765 yes C51 H51C N42 0.9800 2.6100 2.937(13) 100.00 . yes C65 H65 O222 0.9500 2.5700 3.437(8) 152.00 2_666 yes C67 H67A O1 0.9900 2.4200 2.866(7) 107.00 . yes C71 H71E N62 0.9800 2.5600 2.900(8) 101.00 . yes C72A H72B O1 0.9900 2.5600 3.334(8) 135.00 . yes C115 H115 O113 0.9500 2.5100 2.889(7) 104.00 . yes C123 H123 O124 0.9500 2.5400 2.914(7) 104.00 . yes C213 H213 O214 0.9500 2.4500 2.865(7) 106.00 . yes C215 H215 O372 0.9500 2.4700 3.406(9) 169.00 2_566 yes C225 H225 O223 0.9500 2.5300 2.915(9) 104.00 . yes #===END