Supplementary Material (ESI) for Chemical Communications This journal is (c) The Royal Society of Chemistry 2003 data_global _audit_creation_date 'December 4, 2002' _audit_creation_method 'from SHELXL97 CIF and IUCr SHELXL97-template' _audit_update_record ; ? ; _journal_coden_Cambridge 182 _publ_contact_author_name 'Dr De-Qi Yuan' _publ_contact_author_address ; Department of Molecular Medicinal Sciences, Graduate School of Biomedicinal Sciences, Nagasaki University 1-14 Bunkyo-Machi Nagasaki 852-8521 Japan ; _publ_contact_author_email DEQIYUAN@NET.NAGASAKI-U.AC.JP _publ_section_title ; Crystal Structure od mono[3-(2-imidazolylthio)]-altro-\b-cyclodextrin: Elliptical distortion of the cavity and unique 'Yin-Yang' stacking ; _publ_requested_journal 'Chemical Communications' _publ_section_title_footnote ; ? ; loop_ _publ_author_name _publ_author_address 'Lindner, Hans J.' ; Institut fur Organische Chemie Darmstadt University of Technology Petersenstrasse 22 D-64287 Darmstadt Germany ; 'Yuan, De-Qi' ; Department of Molecular Medicinal Sciences, Graduate School of Biomedicinal Sciences, Nagasaki University 1-14 Bunkyo-Machi Nagasaki 852-8521 Japan ; 'Fukudome, Makoto' ; Department of Molecular Medicinal Sciences, Graduate School of Biomedicinal Sciences, Nagasaki University 1-14 Bunkyo-Machi Nagasaki 852-8521 Japan ; 'Fujita, Kahee' ; Department of Molecular Medicinal Sciences, Graduate School of Biomedicinal Sciences, Nagasaki University 1-14 Bunkyo-Machi Nagasaki 852-8521 Japan ; 'Lichtenthaler, Frieder W.' ; Institut fur Organische Chemie Darmstadt University of Technology Petersenstrasse 22 D-64287 Darmstadt Germany ; #============================================================================= _publ_section_exptl_prep ; The title compound was synthesized as described by Fujita (Fujita et al., 2003). Colourless crystals were obtained from am aqueous solution. ; _publ_section_exptl_refinement ; The crystals obtained were of poor quality. No reflections with theta grater than 25\% could be observed. The absolute configuration known from synthesis could not be determined reliably from Friedel pairs. H atoms of the molecule (I) are treated as riding atoms. No H atoms were considered for the crystal water molecules. ; _publ_section_references ; Fujita, K. et al. (2003). to be published. Sheldrick, G. M. (1997a). SHELXS97. University of Gottingen, Germany. Sheldrick, G. M. (1997b). SHELXL97. University of Gottingen, Germany. Spek, A. L. (1999). PLATON. Version of October 1999. Utrecht University, The Netherlands. Stoe (2001a). X-AREA. Darmstadt, Germany. Stoe (2001b). X-RED. Darmstadt, Germany. ; _publ_section_acknowledgements ; We thank T. Fassler, E.-Zintl-Institut, TU Darmstadt for diffractometer time, S. Foro for technical assistence and the Fonds der Chemischen Industrie for partial funding. ; #============================================================================= data_ld691 _database_code_CSD 208377 _chemical_name_systematic ; cyclo[(1\\rightarrow4)-(3-dexoy-3-(2-imidazolylthio))- \a-D-altropyranosyl-hexakis(1\\rightarrow4)-\a-D-glucopyranosyl] ; _chemical_name_common ; mono-[3-(2-imidazolylthio)]-altro-\b-cyclodextrin ; _chemical_melting_point ? _chemical_formula_moiety 'C45 H72 N2 O34 S1, 15.5(H2 O1)' _chemical_formula_sum 'C45 H103 N2 O49.50 S1' _chemical_formula_weight 1496.35 _chemical_compound_source 'synthesized by Fujita et al. see text' _chemical_absolute_configuration syn loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0000 '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' N N 0.0061 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 41 21 2' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z+3/4' '-x, -y, z+1/2' '-x+1/2, y+1/2, -z+1/4' 'y, x, -z' 'y+1/2, -x+1/2, z+3/4' '-y+1/2, x+1/2, z+1/4' '-y, -x, -z+1/2' _cell_length_a 15.7589(8) _cell_length_b 15.7589(8) _cell_length_c 53.461(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 13276.7(17) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 11892 _cell_measurement_theta_min 1.35 _cell_measurement_theta_max 25.08 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.497 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6392 _exptl_absorpt_coefficient_mu 0.166 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube X-ray tube 12 x 0.4mm long-fine-focus' _diffrn_radiation_monochromator 'plane graphite' _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_measurement_method 'rotation method' _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_type STOE _diffrn_detector_area_resol_mean 6.67 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11892 _diffrn_reflns_av_R_equivalents 0.0399 _diffrn_reflns_av_sigmaI/netI 0.1423 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 63 _diffrn_reflns_theta_min 1.35 _diffrn_reflns_theta_max 25.08 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.08 _diffrn_measured_fraction_theta_full 0.998 _reflns_number_total 6735 _reflns_number_gt 2521 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE X-AREA (STOE, 2001)' _computing_cell_refinement 'STOE X-AREA (STOE, 2001)' _computing_data_reduction 'STOE X_RED (STOE, 2001)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 1999)' _computing_publication_material 'SHELXL97 CIF and IUCr SHELXL97-template' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness 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 threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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. The absolute configuration could not be determined reliably. It is known from the starting material of the preparation (\b-cyclodextrin) ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00220(14) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 6735 _refine_ls_number_parameters 917 _refine_ls_number_restraints 685 _refine_ls_R_factor_all 0.1129 _refine_ls_R_factor_gt 0.0595 _refine_ls_wR_factor_ref 0.1294 _refine_ls_wR_factor_gt 0.1203 _refine_ls_goodness_of_fit_ref 0.831 _refine_ls_restrained_S_all 0.815 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.402 _refine_diff_density_min -0.236 _refine_diff_density_rms 0.052 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O4G O 0.9017(3) -0.1505(3) 0.24823(11) 0.0603(15) Uani 1 1 d U B . C1A C 0.9123(5) -0.1508(5) 0.22267(17) 0.060(2) Uani 1 1 d U . . H1A H 0.9499 -0.1990 0.2176 0.072 Uiso 1 1 calc R . . C2A C 0.9542(5) -0.0641(5) 0.21522(14) 0.053(2) Uani 1 1 d U . . H2A H 0.9202 -0.0163 0.2224 0.063 Uiso 1 1 calc R . . O2A O 1.0389(3) -0.0611(3) 0.22490(9) 0.0724(17) Uani 1 1 d U . . H2O1 H 1.0472 -0.0140 0.2319 0.087 Uiso 1 1 calc R . . C3A C 0.9576(5) -0.0558(5) 0.18711(14) 0.055(2) Uani 1 1 d U . . H3A H 0.9944 -0.1036 0.1812 0.066 Uiso 1 1 calc R . . C4A C 0.8700(5) -0.0709(5) 0.17489(15) 0.055(2) Uani 1 1 d U . . H4A H 0.8751 -0.0717 0.1562 0.066 Uiso 1 1 calc R . . C5A C 0.8333(5) -0.1554(5) 0.18456(15) 0.059(2) Uani 1 1 d U . . H5A H 0.7726 -0.1565 0.1791 0.070 Uiso 1 1 calc R . . O5A O 0.8318(3) -0.1587(3) 0.21107(10) 0.0576(14) Uani 1 1 d U . . C6A C 0.8755(5) -0.2327(5) 0.17234(17) 0.066(2) Uani 1 1 d U . . H6A1 H 0.8803 -0.2237 0.1541 0.079 Uiso 1 1 calc R . . H6A2 H 0.9334 -0.2405 0.1792 0.079 Uiso 1 1 calc R . . O6A O 0.8250(4) -0.3069(3) 0.17732(11) 0.0792(18) Uani 1 1 d U . . H6O1 H 0.7907 -0.3145 0.1655 0.095 Uiso 1 1 calc R . . O4A O 0.8168(3) -0.0006(3) 0.18298(9) 0.0515(13) Uani 1 1 d U . . C1B C 0.7436(5) 0.0093(5) 0.16810(14) 0.054(2) Uani 1 1 d U . . H1B H 0.7570 -0.0109 0.1508 0.065 Uiso 1 1 calc R . . C2B C 0.7221(5) 0.1026(5) 0.16678(14) 0.053(2) Uani 1 1 d U . . H2B H 0.6714 0.1092 0.1557 0.064 Uiso 1 1 calc R . . O2B O 0.7886(3) 0.1517(3) 0.15659(9) 0.0590(14) Uani 1 1 d U . . H2O2 H 0.7706 0.1786 0.1441 0.071 Uiso 1 1 calc R . . C3B C 0.6977(5) 0.1340(5) 0.19303(14) 0.052(2) Uani 1 1 d U . . H3B H 0.7468 0.1298 0.2048 0.063 Uiso 1 1 calc R . . O3B O 0.6688(3) 0.2213(3) 0.19065(11) 0.0678(16) Uani 1 1 d U . . H302 H 0.6438 0.2360 0.2038 0.081 Uiso 1 1 calc R . . C4B C 0.6245(5) 0.0789(5) 0.20169(14) 0.055(2) Uani 1 1 d U . . H4B H 0.5742 0.0883 0.1906 0.066 Uiso 1 1 calc R . . C5B C 0.6477(5) -0.0152(5) 0.20193(15) 0.058(2) Uani 1 1 d U . . H5B H 0.6947 -0.0256 0.2141 0.070 Uiso 1 1 calc R . . O5B O 0.6747(3) -0.0380(3) 0.17718(9) 0.0535(14) Uani 1 1 d U . . C6B C 0.5735(6) -0.0723(6) 0.20779(18) 0.076(3) Uani 1 1 d U . . H6B1 H 0.5913 -0.1322 0.2057 0.091 Uiso 1 1 calc R . . H6B2 H 0.5568 -0.0641 0.2255 0.091 Uiso 1 1 calc R . . O6B O 0.5024(4) -0.0567(4) 0.19230(11) 0.0836(19) Uani 1 1 d U . . H6O2 H 0.5130 -0.0732 0.1777 0.100 Uiso 1 1 calc R . . O4B O 0.6048(3) 0.1068(3) 0.22700(9) 0.0536(14) Uani 1 1 d U . . C1C C 0.5182(6) 0.1260(7) 0.23298(17) 0.081(3) Uani 1 1 d U . . H1C H 0.4859 0.1278 0.2169 0.098 Uiso 1 1 calc R . . C2C C 0.5145(7) 0.2105(7) 0.24392(18) 0.091(3) Uani 1 1 d U . . H2C H 0.4534 0.2272 0.2450 0.109 Uiso 1 1 calc R . . O2C O 0.5571(5) 0.2726(4) 0.22870(12) 0.112(3) Uani 1 1 d U . . H2O3 H 0.5282 0.3174 0.2283 0.134 Uiso 1 1 calc R . . C3C C 0.5502(6) 0.2114(5) 0.27026(16) 0.070(3) Uani 1 1 d U . . H3C H 0.6135 0.2067 0.2697 0.084 Uiso 1 1 calc R . . O3C O 0.5267(5) 0.2886(4) 0.28167(12) 0.098(2) Uani 1 1 d U . . H3O3 H 0.5677 0.3226 0.2811 0.118 Uiso 1 1 calc R . . C4C C 0.5147(5) 0.1412(6) 0.28503(15) 0.070(3) Uani 1 1 d U . . H4C H 0.4538 0.1531 0.2889 0.084 Uiso 1 1 calc R . . C5C C 0.5221(6) 0.0574(7) 0.27238(16) 0.079(3) Uani 1 1 d U . . H5C H 0.5837 0.0447 0.2700 0.094 Uiso 1 1 calc R . . O5C O 0.4821(4) 0.0623(5) 0.24775(12) 0.092(2) Uani 1 1 d U . . C6C C 0.4796(8) -0.0215(8) 0.2850(2) 0.125(4) Uani 1 1 d U . . H6C1 H 0.4882 -0.0722 0.2743 0.150 Uiso 1 1 calc R . . H6C2 H 0.5066 -0.0324 0.3014 0.150 Uiso 1 1 calc R . . O6C O 0.3937(6) -0.0075(6) 0.28823(18) 0.159(4) Uani 1 1 d U . . H6O3 H 0.3674 -0.0229 0.2753 0.191 Uiso 1 1 calc R . . O4C O 0.5638(3) 0.1396(3) 0.30809(10) 0.0622(15) Uani 1 1 d U . . C1D C 0.5166(5) 0.1444(7) 0.33124(14) 0.066(2) Uani 1 1 d U . . H1D H 0.4560 0.1575 0.3273 0.079 Uiso 1 1 calc R . . C2D C 0.5525(6) 0.2155(6) 0.34644(17) 0.072(3) Uani 1 1 d U . . H2D H 0.5130 0.2254 0.3608 0.086 Uiso 1 1 calc R . . O2D O 0.5543(4) 0.2936(4) 0.33151(10) 0.084(2) Uani 1 1 d U . . H2O4 H 0.5304 0.3328 0.3395 0.101 Uiso 1 1 calc R . . C3D C 0.6392(5) 0.1982(5) 0.35725(15) 0.061(2) Uani 1 1 d U . . H3D H 0.6820 0.1979 0.3434 0.073 Uiso 1 1 calc R . . O3D O 0.6617(3) 0.2611(3) 0.37502(10) 0.0648(15) Uani 1 1 d U . . H3O4 H 0.6970 0.2946 0.3686 0.078 Uiso 1 1 calc R . . C4D C 0.6396(5) 0.1146(5) 0.36978(15) 0.061(2) Uani 1 1 d U B . H4D H 0.6034 0.1177 0.3851 0.073 Uiso 1 1 calc R . . C5D C 0.6052(6) 0.0453(5) 0.35264(16) 0.070(2) Uani 1 1 d DU . . H5D H 0.6441 0.0284 0.3387 0.085 Uiso 1 1 calc R A 1 O5D O 0.5196(4) 0.0694(5) 0.34467(11) 0.0838(19) Uani 1 1 d U B . C61D C 0.5776(16) -0.0276(13) 0.3698(4) 0.072(7) Uani 0.50 1 d PDU B 1 H6D1 H 0.5516 -0.0710 0.3588 0.086 Uiso 0.50 1 calc PR B 1 H6D2 H 0.6304 -0.0529 0.3765 0.086 Uiso 0.50 1 calc PR B 1 O61D O 0.5212(8) -0.0176(12) 0.3908(3) 0.107(6) Uani 0.50 1 d PDU B 1 H6O4 H 0.5188 0.0338 0.3948 0.129 Uiso 0.50 1 calc PR B 1 O4D O 0.7246(3) 0.0892(3) 0.37692(9) 0.0525(13) Uani 1 1 d U . . C1E C 0.7461(5) 0.1010(5) 0.40190(16) 0.057(2) Uani 1 1 d U B . H1E H 0.7105 0.1474 0.4092 0.069 Uiso 1 1 calc R . . C2E C 0.8375(5) 0.1233(5) 0.40434(16) 0.055(2) Uani 1 1 d U . . H2E H 0.8513 0.1264 0.4226 0.066 Uiso 1 1 calc R B . O2E O 0.8546(3) 0.2035(3) 0.39368(10) 0.0579(14) Uani 1 1 d U B . H2O5 H 0.9004 0.2014 0.3857 0.070 Uiso 1 1 calc R . . C3E C 0.8913(5) 0.0530(5) 0.39284(16) 0.057(2) Uani 1 1 d U B . H3E H 0.8787 0.0482 0.3746 0.069 Uiso 1 1 calc R . . O3E O 0.9797(3) 0.0739(3) 0.39644(11) 0.0713(17) Uani 1 1 d U . . H3O5 H 1.0097 0.0435 0.3870 0.086 Uiso 1 1 calc R B . C4E C 0.8715(5) -0.0291(5) 0.40563(16) 0.060(2) Uani 1 1 d U . . H4E H 0.8951 -0.0279 0.4230 0.072 Uiso 1 1 calc R B . C5E C 0.7783(5) -0.0493(5) 0.40674(16) 0.061(2) Uani 1 1 d U B . H5E H 0.7583 -0.0631 0.3895 0.073 Uiso 1 1 calc R . . O5E O 0.7319(3) 0.0232(3) 0.41559(9) 0.0581(15) Uani 1 1 d U . . C6E C 0.7492(5) -0.1197(6) 0.42440(19) 0.078(3) Uani 1 1 d U . . H6E1 H 0.6864 -0.1218 0.4244 0.094 Uiso 1 1 calc R B . H6E2 H 0.7702 -0.1748 0.4180 0.094 Uiso 1 1 calc R . . O6E O 0.7777(4) -0.1087(4) 0.44897(13) 0.095(2) Uani 1 1 d U B . H6O5 H 0.7790 -0.0567 0.4524 0.114 Uiso 1 1 calc R . . O4E O 0.9195(3) -0.0918(3) 0.39044(9) 0.0622(15) Uani 1 1 d U B . C1F C 0.9235(6) -0.1774(5) 0.39766(17) 0.070(3) Uani 1 1 d U . . H1F H 0.9208 -0.1813 0.4163 0.084 Uiso 1 1 calc R B . C2F C 1.0055(6) -0.2158(6) 0.38858(16) 0.075(3) Uani 1 1 d U B . H2F H 1.0091 -0.2758 0.3946 0.090 Uiso 1 1 calc R . . O2F O 1.0746(4) -0.1686(4) 0.39892(11) 0.092(2) Uani 1 1 d U . . H2O6 H 1.1167 -0.2007 0.4008 0.110 Uiso 1 1 calc R B . C3F C 1.0078(6) -0.2153(5) 0.36041(16) 0.063(2) Uani 1 1 d U . . H3F H 1.0100 -0.1553 0.3544 0.076 Uiso 1 1 calc R B . O3F O 1.0816(4) -0.2580(4) 0.35269(11) 0.090(2) Uani 1 1 d U B . H3O6 H 1.0699 -0.2905 0.3407 0.108 Uiso 1 1 calc R . . C4F C 0.9304(6) -0.2576(6) 0.34996(16) 0.076(3) Uani 1 1 d U B . H4F H 0.9312 -0.3196 0.3540 0.091 Uiso 1 1 calc R . . C5F C 0.8480(6) -0.2167(7) 0.36002(18) 0.081(3) Uani 1 1 d U . . H5F H 0.8514 -0.1548 0.3561 0.098 Uiso 1 1 calc R B . O5F O 0.8537(4) -0.2245(4) 0.38696(13) 0.0808(19) Uani 1 1 d U B . C6F C 0.7561(11) -0.2468(9) 0.3524(3) 0.181(7) Uani 1 1 d U B . H6F1 H 0.7113 -0.2215 0.3631 0.217 Uiso 1 1 calc R . . H6F2 H 0.7433 -0.2366 0.3346 0.217 Uiso 1 1 calc R . . O6F O 0.7705(7) -0.3351(10) 0.3579(3) 0.255(7) Uani 1 1 d U . . H6O6 H 0.7881 -0.3598 0.3450 0.306 Uiso 1 1 calc R B . O4F O 0.9323(4) -0.2456(3) 0.32314(10) 0.0715(17) Uani 1 1 d U . . C1G C 0.9131(7) -0.3147(6) 0.30760(16) 0.074(3) Uani 1 1 d U B . H1G H 0.9100 -0.3672 0.3181 0.089 Uiso 1 1 calc R C 1 C2G C 0.9814(6) -0.3253(5) 0.28873(17) 0.068(2) Uani 1 1 d U . . H2G H 0.9704 -0.3782 0.2789 0.081 Uiso 1 1 calc R B . O2G O 1.0618(4) -0.3334(4) 0.30130(12) 0.087(2) Uani 1 1 d U B . H2O7 H 1.0931 -0.3668 0.2933 0.104 Uiso 1 1 calc R . . C3G C 0.9873(5) -0.2510(5) 0.27086(15) 0.059(2) Uani 1 1 d U B . H3G H 1.0097 -0.1998 0.2797 0.071 Uiso 1 1 calc R . . O3G O 1.0407(4) -0.2717(3) 0.25018(11) 0.0731(17) Uani 1 1 d U . . H3O7 H 1.0881 -0.2479 0.2520 0.088 Uiso 1 1 calc R B . C4G C 0.8983(6) -0.2326(6) 0.26013(16) 0.066(2) Uani 1 1 d U . . H4G H 0.8818 -0.2773 0.2478 0.079 Uiso 1 1 calc R B . C5G C 0.8336(6) -0.2256(7) 0.28021(19) 0.087(3) Uani 1 1 d DU B . H5G H 0.8412 -0.1733 0.2906 0.104 Uiso 1 1 calc R D 1 O5G O 0.8342(4) -0.3031(4) 0.29537(12) 0.090(2) Uani 1 1 d U B 1 C61G C 0.7443(11) -0.231(3) 0.2684(5) 0.102(10) Uani 0.50 1 d PDU B 1 H6G1 H 0.7398 -0.1926 0.2538 0.122 Uiso 0.50 1 calc PR B 1 H6G2 H 0.7319 -0.2897 0.2629 0.122 Uiso 0.50 1 calc PR B 1 O61G O 0.6855(10) -0.2048(15) 0.2883(3) 0.159(9) Uani 0.50 1 d PDU B 1 H6O7 H 0.6354 -0.2089 0.2831 0.191 Uiso 0.50 1 calc PR B 1 S3A S 1.00927(14) 0.04111(14) 0.17613(4) 0.0660(6) Uani 1 1 d . . . C7A C 0.9710(5) 0.1180(5) 0.19685(17) 0.056(2) Uani 1 1 d U . . N1A N 1.0027(5) 0.1328(4) 0.21980(14) 0.0634(19) Uani 1 1 d U . . C8A C 0.9615(6) 0.2010(6) 0.22878(18) 0.075(3) Uani 1 1 d U . . H8A H 0.9701 0.2260 0.2448 0.090 Uiso 1 1 calc R . . C9A C 0.9062(6) 0.2281(5) 0.21137(18) 0.071(3) Uani 1 1 d U . . H9A H 0.8690 0.2752 0.2129 0.086 Uiso 1 1 calc R . . N2A N 0.9131(4) 0.1759(4) 0.19108(13) 0.0621(19) Uani 1 1 d U . . H2N H 0.8847 0.1799 0.1770 0.075 Uiso 1 1 calc RU . . O1W O 0.9091(4) -0.2364(4) 0.10361(12) 0.090(2) Uani 1 1 d U . . O2W O 0.5076(7) 0.1263(5) 0.1266(2) 0.183(4) Uani 1 1 d U . . O3W O 0.8355(4) 0.2070(5) 0.46670(13) 0.113(2) Uani 1 1 d U . . O4W O 0.8005(7) 0.0389(6) 0.4766(2) 0.185(4) Uani 1 1 d U . . O5W O 0.6631(6) -0.3422(6) 0.4505(2) 0.193(5) Uani 1 1 d U . . O6W O 0.7002(9) -0.3780(8) 0.4068(2) 0.245(6) Uani 1 1 d U . . O7W O 0.7041(6) -0.1999(16) 0.4875(2) 0.433(16) Uani 1 1 d U . . O8W O 1.1121(3) -0.0145(4) 0.37629(13) 0.088(2) Uani 1 1 d U . . O9W O 0.5676(13) 0.4324(13) 0.2500 0.382(17) Uani 1 2 d SU . . O10W O 0.8415(10) -0.3937(9) 0.4214(4) 0.327(10) Uani 1 1 d U . . O11W O 0.6988(17) -0.4156(12) 0.3079(3) 0.418(16) Uani 1 1 d U . . O12W O 0.8761(15) -0.2593(16) 0.4579(4) 0.424(15) Uani 1 1 d U . . O13W O 1.0736(12) -0.176(2) 0.4502(4) 0.46(2) Uani 1 1 d U . . O14W O 0.5035(18) 0.4432(17) 0.2010(6) 0.498(17) Uani 1 1 d U . . O15W O 0.488(4) 0.549(3) 0.2294(4) 0.88(4) Uani 1 1 d U . . O16W O 0.253(3) 0.007(2) 0.0188(6) 0.70(3) Uani 1 1 d U . . C62G C 0.7420(14) -0.2043(16) 0.2730(8) 0.097(13) Uani 0.50 1 d PDU B 2 H6G3 H 0.7122 -0.1771 0.2872 0.117 Uiso 0.50 1 calc PR B 2 H6G4 H 0.7408 -0.1650 0.2586 0.117 Uiso 0.50 1 calc PR B 2 O62G O 0.7019(12) -0.2841(12) 0.2666(4) 0.146(8) Uani 0.50 1 d PDU B 2 H7O7 H 0.6501 -0.2820 0.2703 0.175 Uiso 0.50 1 calc PR B 2 C62D C 0.6099(14) -0.0498(10) 0.3595(3) 0.085(8) Uani 0.50 1 d PDU B 2 H6D3 H 0.5792 -0.0849 0.3471 0.102 Uiso 0.50 1 calc PR B 2 H6D4 H 0.6695 -0.0693 0.3605 0.102 Uiso 0.50 1 calc PR B 2 O62D O 0.5696(11) -0.0533(13) 0.3834(3) 0.117(8) Uani 0.50 1 d PDU B 2 H7O4 H 0.6054 -0.0425 0.3946 0.140 Uiso 0.50 1 calc PR B 2 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 O4G 0.070(4) 0.049(3) 0.062(4) 0.001(3) -0.009(3) 0.005(3) C1A 0.063(6) 0.047(5) 0.071(6) 0.000(4) -0.013(5) 0.004(4) C2A 0.052(5) 0.040(5) 0.066(5) 0.001(4) -0.011(4) -0.004(4) O2A 0.064(4) 0.064(4) 0.089(4) -0.018(3) -0.017(3) -0.005(3) C3A 0.058(5) 0.045(5) 0.061(5) -0.002(4) 0.005(4) -0.005(4) C4A 0.058(5) 0.054(5) 0.055(5) -0.007(4) -0.003(4) 0.003(4) C5A 0.062(5) 0.046(5) 0.068(6) -0.004(4) -0.015(4) 0.008(4) O5A 0.063(4) 0.053(3) 0.057(3) 0.002(3) -0.008(3) -0.007(3) C6A 0.056(5) 0.060(6) 0.082(6) -0.009(5) -0.018(5) 0.002(5) O6A 0.093(5) 0.053(4) 0.091(4) -0.006(3) -0.033(4) -0.006(3) O4A 0.059(3) 0.038(3) 0.058(3) -0.003(3) 0.003(3) 0.008(3) C1B 0.064(5) 0.054(5) 0.043(5) -0.002(4) -0.010(4) 0.002(4) C2B 0.046(5) 0.055(5) 0.059(5) 0.009(4) 0.002(4) 0.009(4) O2B 0.064(4) 0.057(4) 0.057(3) 0.013(3) 0.007(3) 0.003(3) C3B 0.061(5) 0.040(5) 0.055(5) -0.006(4) 0.014(4) 0.001(4) O3B 0.063(4) 0.055(4) 0.086(4) -0.005(3) 0.009(3) 0.006(3) C4B 0.054(5) 0.064(5) 0.047(5) -0.007(4) 0.000(4) -0.001(4) C5B 0.055(5) 0.052(5) 0.067(6) 0.006(4) -0.006(4) -0.006(4) O5B 0.050(3) 0.056(3) 0.054(3) -0.011(3) 0.008(3) -0.004(3) C6B 0.070(6) 0.064(6) 0.095(7) -0.017(5) 0.018(6) -0.011(5) O6B 0.058(4) 0.111(5) 0.082(4) -0.030(4) 0.005(4) -0.019(4) O4B 0.053(3) 0.062(4) 0.046(3) -0.004(3) 0.001(3) 0.009(3) C1C 0.090(8) 0.100(7) 0.055(6) -0.015(6) -0.021(5) 0.014(6) C2C 0.095(8) 0.104(8) 0.074(7) 0.004(6) 0.006(6) 0.044(6) O2C 0.185(8) 0.072(5) 0.078(5) 0.005(4) 0.018(5) 0.058(5) C3C 0.090(7) 0.061(6) 0.059(5) -0.018(5) -0.024(5) 0.036(5) O3C 0.134(6) 0.070(5) 0.089(5) -0.009(4) -0.007(4) 0.022(4) C4C 0.051(5) 0.088(7) 0.071(6) -0.013(6) 0.001(5) 0.021(5) C5C 0.072(6) 0.112(8) 0.051(5) -0.005(5) 0.004(5) -0.026(6) O5C 0.077(4) 0.140(6) 0.060(4) -0.004(4) 0.005(4) -0.044(4) C6C 0.118(10) 0.137(11) 0.120(9) 0.016(8) 0.006(8) -0.062(9) O6C 0.120(7) 0.208(10) 0.149(8) 0.026(7) -0.010(7) -0.059(7) O4C 0.052(3) 0.080(4) 0.055(4) -0.005(3) -0.006(3) 0.014(3) C1D 0.047(5) 0.107(7) 0.043(5) -0.013(5) 0.000(4) 0.012(5) C2D 0.066(6) 0.089(7) 0.059(5) -0.001(6) 0.008(5) 0.018(5) O2D 0.105(5) 0.090(5) 0.058(4) -0.014(4) -0.009(4) 0.042(4) C3D 0.055(5) 0.066(6) 0.061(5) -0.002(5) -0.002(4) 0.011(5) O3D 0.066(4) 0.067(4) 0.062(3) -0.009(3) -0.010(3) 0.008(3) C4D 0.053(5) 0.071(6) 0.058(5) 0.003(5) 0.006(4) -0.002(5) C5D 0.076(6) 0.062(6) 0.074(6) 0.008(5) -0.015(5) -0.011(5) O5D 0.063(4) 0.122(6) 0.066(4) 0.009(4) -0.013(3) -0.027(4) C61D 0.080(15) 0.086(16) 0.049(15) -0.008(12) 0.021(13) -0.030(12) O61D 0.082(13) 0.143(16) 0.097(11) 0.025(10) 0.025(10) -0.027(12) O4D 0.047(3) 0.062(3) 0.049(3) -0.006(3) -0.003(3) 0.000(3) C1E 0.060(6) 0.051(5) 0.061(6) -0.003(4) 0.005(5) 0.009(4) C2E 0.048(5) 0.047(5) 0.070(5) -0.004(4) 0.005(4) 0.001(4) O2E 0.046(3) 0.053(4) 0.074(4) 0.000(3) 0.013(3) 0.001(3) C3E 0.051(5) 0.051(5) 0.069(5) -0.003(5) 0.006(4) 0.001(4) O3E 0.045(4) 0.057(4) 0.112(5) -0.017(3) 0.011(3) 0.000(3) C4E 0.063(5) 0.061(5) 0.056(5) -0.013(4) 0.014(4) 0.018(4) C5E 0.043(5) 0.070(6) 0.071(6) 0.008(5) 0.006(4) 0.000(4) O5E 0.060(4) 0.056(4) 0.058(3) 0.010(3) 0.010(3) 0.011(3) C6E 0.059(6) 0.079(7) 0.096(8) 0.017(6) 0.005(6) -0.003(5) O6E 0.108(6) 0.090(5) 0.087(5) 0.018(4) 0.010(4) 0.006(4) O4E 0.057(3) 0.067(4) 0.063(3) 0.004(3) -0.002(3) 0.014(3) C1F 0.082(7) 0.053(6) 0.076(6) 0.011(5) 0.006(5) 0.018(5) C2F 0.076(7) 0.093(7) 0.056(6) 0.017(5) 0.007(5) 0.034(6) O2F 0.076(5) 0.122(6) 0.077(5) -0.017(4) -0.023(4) 0.044(4) C3F 0.062(6) 0.057(5) 0.071(6) 0.007(5) 0.013(5) 0.011(5) O3F 0.099(5) 0.092(5) 0.078(5) -0.015(4) -0.001(4) 0.016(4) C4F 0.089(7) 0.064(6) 0.075(6) 0.005(5) 0.016(6) -0.010(5) C5F 0.081(7) 0.087(7) 0.076(6) -0.019(6) -0.005(6) -0.028(6) O5F 0.082(5) 0.064(4) 0.097(5) -0.001(4) 0.018(4) -0.014(3) C6F 0.269(17) 0.119(11) 0.155(11) 0.011(10) -0.063(11) -0.125(12) O6F 0.146(10) 0.334(19) 0.286(16) -0.063(15) 0.033(10) -0.075(12) O4F 0.105(5) 0.050(4) 0.060(4) -0.001(3) -0.003(4) -0.009(3) C1G 0.100(7) 0.049(5) 0.073(6) 0.000(5) -0.006(6) -0.013(5) C2G 0.077(6) 0.057(6) 0.070(6) 0.006(5) -0.029(5) -0.015(5) O2G 0.103(5) 0.059(4) 0.099(5) -0.004(4) -0.038(4) 0.012(4) C3G 0.072(6) 0.048(5) 0.058(5) -0.008(4) -0.003(5) -0.002(4) O3G 0.072(4) 0.066(4) 0.081(4) -0.001(3) -0.004(4) 0.008(3) C4G 0.072(6) 0.060(6) 0.066(6) 0.008(5) -0.013(5) 0.012(5) C5G 0.074(7) 0.090(7) 0.096(7) 0.039(6) -0.003(6) 0.010(6) O5G 0.082(5) 0.089(5) 0.099(5) 0.025(4) -0.011(4) -0.030(4) C61G 0.049(18) 0.11(2) 0.14(2) 0.03(2) 0.006(17) 0.012(15) O61G 0.055(10) 0.30(3) 0.120(13) 0.014(16) 0.044(10) -0.002(13) S3A 0.0617(15) 0.0616(15) 0.0745(15) -0.0053(12) 0.0047(12) -0.0025(12) C7A 0.052(5) 0.046(5) 0.071(6) -0.010(4) 0.003(5) 0.002(4) N1A 0.071(5) 0.048(4) 0.071(5) -0.010(4) -0.005(4) 0.001(4) C8A 0.097(7) 0.056(6) 0.072(6) -0.011(5) -0.005(6) -0.014(6) C9A 0.091(7) 0.048(5) 0.075(7) -0.013(5) -0.002(6) 0.005(5) N2A 0.066(5) 0.053(4) 0.067(5) -0.001(4) -0.016(4) -0.003(4) O1W 0.083(5) 0.080(4) 0.106(5) -0.019(4) 0.009(4) -0.016(4) O2W 0.215(10) 0.093(6) 0.240(10) -0.053(7) -0.089(9) 0.044(7) O3W 0.100(6) 0.122(6) 0.117(6) -0.008(5) -0.004(5) -0.003(5) O4W 0.214(11) 0.141(9) 0.200(10) 0.005(8) -0.055(9) -0.029(8) O5W 0.147(8) 0.159(9) 0.273(12) -0.046(9) 0.065(9) -0.020(7) O6W 0.296(16) 0.187(12) 0.252(13) -0.041(10) -0.056(12) -0.063(11) O7W 0.095(8) 0.96(4) 0.249(14) 0.34(2) -0.035(9) -0.127(16) O8W 0.060(4) 0.093(5) 0.110(5) -0.023(4) -0.001(4) 0.004(3) O9W 0.255(17) 0.255(17) 0.63(5) 0.059(17) 0.059(17) -0.13(2) O10W 0.268(16) 0.240(16) 0.47(3) 0.196(17) -0.120(17) -0.081(12) O11W 0.69(4) 0.32(2) 0.241(16) -0.095(16) 0.21(2) -0.27(3) O12W 0.52(3) 0.44(3) 0.31(2) 0.26(2) 0.06(2) 0.15(3) O13W 0.229(17) 0.90(6) 0.258(18) 0.18(3) -0.020(15) 0.09(3) O14W 0.40(3) 0.46(4) 0.63(5) 0.10(4) -0.08(3) -0.05(3) O15W 1.46(12) 0.97(8) 0.215(18) -0.06(4) -0.29(4) 0.26(8) O16W 0.71(7) 1.03(9) 0.36(4) 0.10(5) -0.20(4) -0.20(7) C62G 0.08(2) 0.07(2) 0.13(3) -0.032(18) -0.01(2) -0.032(15) O62G 0.074(12) 0.19(2) 0.172(18) 0.019(16) -0.037(13) -0.039(13) C62D 0.14(2) 0.062(15) 0.052(14) 0.015(12) -0.006(14) -0.023(14) O62D 0.077(14) 0.18(2) 0.099(15) 0.062(14) -0.027(12) -0.077(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O4G C1A 1.377(9) . ? O4G C4G 1.443(9) . ? C1A O5A 1.418(9) . ? C1A C2A 1.569(10) . ? C1A H1A 1.0000 . ? C2A O2A 1.433(8) . ? C2A C3A 1.509(10) . ? C2A H2A 1.0000 . ? O2A H2O1 0.8400 . ? C3A C4A 1.545(10) . ? C3A S3A 1.828(7) . ? C3A H3A 1.0000 . ? C4A O4A 1.455(8) . ? C4A C5A 1.542(10) . ? C4A H4A 1.0000 . ? C5A O5A 1.418(9) . ? C5A C6A 1.534(10) . ? C5A H5A 1.0000 . ? C6A O6A 1.440(9) . ? C6A H6A1 0.9900 . ? C6A H6A2 0.9900 . ? O6A H6O1 0.8400 . ? O4A C1B 1.410(8) . ? C1B O5B 1.403(9) . ? C1B C2B 1.510(10) . ? C1B H1B 1.0000 . ? C2B O2B 1.412(8) . ? C2B C3B 1.537(10) . ? C2B H2B 1.0000 . ? O2B H2O2 0.8400 . ? C3B O3B 1.455(9) . ? C3B C4B 1.516(10) . ? C3B H3B 1.0000 . ? O3B H302 0.8400 . ? C4B O4B 1.456(8) . ? C4B C5B 1.528(10) . ? C4B H4B 1.0000 . ? C5B O5B 1.436(9) . ? C5B C6B 1.509(11) . ? C5B H5B 1.0000 . ? C6B O6B 1.414(10) . ? C6B H6B1 0.9900 . ? C6B H6B2 0.9900 . ? O6B H6O2 0.8400 . ? O4B C1C 1.434(10) . ? C1C O5C 1.399(11) . ? C1C C2C 1.456(13) . ? C1C H1C 1.0000 . ? C2C O2C 1.438(10) . ? C2C C3C 1.517(12) . ? C2C H2C 1.0000 . ? O2C H2O3 0.8400 . ? C3C O3C 1.410(8) . ? C3C C4C 1.470(12) . ? C3C H3C 1.0000 . ? O3C H3O3 0.8400 . ? C4C O4C 1.456(9) . ? C4C C5C 1.488(12) . ? C4C H4C 1.0000 . ? C5C O5C 1.462(10) . ? C5C C6C 1.564(13) . ? C5C H5C 1.0000 . ? C6C O6C 1.383(11) . ? C6C H6C1 0.9900 . ? C6C H6C2 0.9900 . ? O6C H6O3 0.8400 . ? O4C C1D 1.445(8) . ? C1D O5D 1.383(10) . ? C1D C2D 1.496(12) . ? C1D H1D 1.0000 . ? C2D O2D 1.467(9) . ? C2D C3D 1.509(11) . ? C2D H2D 1.0000 . ? O2D H2O4 0.8400 . ? C3D O3D 1.418(8) . ? C3D C4D 1.477(10) . ? C3D H3D 1.0000 . ? O3D H3O4 0.8400 . ? C4D O4D 1.448(9) . ? C4D C5D 1.526(11) . ? C4D H4D 1.0000 . ? C5D O5D 1.464(10) . ? C5D C61D 1.532(16) . ? C5D C62D 1.544(16) . ? C5D H5D 1.0000 . ? C61D O61D 1.439(17) . ? C61D H6D1 0.9900 . ? C61D H6D2 0.9900 . ? O61D H6O4 0.8400 . ? O4D C1E 1.391(9) . ? C1E O5E 1.446(9) . ? C1E C2E 1.488(10) . ? C1E H1E 1.0000 . ? C2E O2E 1.413(9) . ? C2E C3E 1.524(10) . ? C2E H2E 1.0000 . ? O2E H2O5 0.8400 . ? C3E O3E 1.445(9) . ? C3E C4E 1.496(10) . ? C3E H3E 1.0000 . ? O3E H3O5 0.8400 . ? C4E O4E 1.486(8) . ? C4E C5E 1.504(11) . ? C4E H4E 1.0000 . ? C5E O5E 1.437(9) . ? C5E C6E 1.528(11) . ? C5E H5E 1.0000 . ? C6E O6E 1.399(10) . ? C6E H6E1 0.9900 . ? C6E H6E2 0.9900 . ? O6E H6O5 0.8400 . ? O4E C1F 1.404(9) . ? C1F O5F 1.445(10) . ? C1F C2F 1.509(11) . ? C1F H1F 1.0000 . ? C2F O2F 1.430(10) . ? C2F C3F 1.507(11) . ? C2F H2F 1.0000 . ? O2F H2O6 0.8400 . ? C3F O3F 1.406(9) . ? C3F C4F 1.499(12) . ? C3F H3F 1.0000 . ? O3F H3O6 0.8400 . ? C4F O4F 1.446(9) . ? C4F C5F 1.547(12) . ? C4F H4F 1.0000 . ? C5F O5F 1.448(10) . ? C5F C6F 1.577(15) . ? C5F H5F 1.0000 . ? C6F O6F 1.440(19) . ? C6F H6F1 0.9900 . ? C6F H6F2 0.9900 . ? O6F H6O6 0.8400 . ? O4F C1G 1.403(9) . ? C1G O5G 1.417(10) . ? C1G C2G 1.485(11) . ? C1G H1G 1.0000 . ? C2G O2G 1.440(9) . ? C2G C3G 1.514(10) . ? C2G H2G 1.0000 . ? O2G H2O7 0.8400 . ? C3G O3G 1.427(8) . ? C3G C4G 1.543(11) . ? C3G H3G 1.0000 . ? O3G H3O7 0.8400 . ? C4G C5G 1.484(11) . ? C4G H4G 1.0000 . ? C5G O5G 1.465(10) . ? C5G C62G 1.532(18) . ? C5G C61G 1.545(18) . ? C5G H5G 1.0000 . ? C61G O61G 1.47(2) . ? C61G H6G1 0.9900 . ? C61G H6G2 0.9900 . ? O61G H6O7 0.8400 . ? S3A C7A 1.749(8) . ? C7A N2A 1.327(9) . ? C7A N1A 1.345(10) . ? N1A C8A 1.345(10) . ? C8A C9A 1.345(11) . ? C8A H8A 0.9500 . ? C9A N2A 1.365(9) . ? C9A H9A 0.9500 . ? N2A H2N 0.8800 . ? C62G O62G 1.449(18) . ? C62G H6G3 0.9900 . ? C62G H6G4 0.9900 . ? O62G H7O7 0.8400 . ? C62D O62D 1.432(16) . ? C62D H6D3 0.9900 . ? C62D H6D4 0.9900 . ? O62D H7O4 0.8400 . ? 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_3 _geom_angle_publ_flag C1A O4G C4G 116.0(6) . . ? O4G C1A O5A 109.0(7) . . ? O4G C1A C2A 107.4(7) . . ? O5A C1A C2A 109.9(6) . . ? O4G C1A H1A 110.1 . . ? O5A C1A H1A 110.1 . . ? C2A C1A H1A 110.1 . . ? O2A C2A C3A 108.9(6) . . ? O2A C2A C1A 109.2(6) . . ? C3A C2A C1A 110.1(6) . . ? O2A C2A H2A 109.6 . . ? C3A C2A H2A 109.6 . . ? C1A C2A H2A 109.6 . . ? C2A O2A H2O1 109.5 . . ? C2A C3A C4A 112.1(6) . . ? C2A C3A S3A 114.1(5) . . ? C4A C3A S3A 113.0(5) . . ? C2A C3A H3A 105.6 . . ? C4A C3A H3A 105.6 . . ? S3A C3A H3A 105.6 . . ? O4A C4A C5A 109.9(6) . . ? O4A C4A C3A 105.8(6) . . ? C5A C4A C3A 109.1(6) . . ? O4A C4A H4A 110.6 . . ? C5A C4A H4A 110.6 . . ? C3A C4A H4A 110.6 . . ? O5A C5A C6A 113.8(6) . . ? O5A C5A C4A 111.9(6) . . ? C6A C5A C4A 112.3(7) . . ? O5A C5A H5A 106.1 . . ? C6A C5A H5A 106.1 . . ? C4A C5A H5A 106.1 . . ? C1A O5A C5A 114.8(6) . . ? O6A C6A C5A 109.0(7) . . ? O6A C6A H6A1 109.9 . . ? C5A C6A H6A1 109.9 . . ? O6A C6A H6A2 109.9 . . ? C5A C6A H6A2 109.9 . . ? H6A1 C6A H6A2 108.3 . . ? C6A O6A H6O1 109.5 . . ? C1B O4A C4A 112.9(6) . . ? O5B C1B O4A 112.2(6) . . ? O5B C1B C2B 111.1(6) . . ? O4A C1B C2B 108.5(6) . . ? O5B C1B H1B 108.3 . . ? O4A C1B H1B 108.3 . . ? C2B C1B H1B 108.3 . . ? O2B C2B C1B 112.7(6) . . ? O2B C2B C3B 111.2(6) . . ? C1B C2B C3B 109.1(6) . . ? O2B C2B H2B 107.9 . . ? C1B C2B H2B 107.9 . . ? C3B C2B H2B 107.9 . . ? C2B O2B H2O2 109.5 . . ? O3B C3B C4B 109.3(6) . . ? O3B C3B C2B 107.7(6) . . ? C4B C3B C2B 106.5(6) . . ? O3B C3B H3B 111.1 . . ? C4B C3B H3B 111.1 . . ? C2B C3B H3B 111.1 . . ? C3B O3B H302 109.5 . . ? O4B C4B C3B 105.9(6) . . ? O4B C4B C5B 109.7(6) . . ? C3B C4B C5B 112.1(6) . . ? O4B C4B H4B 109.7 . . ? C3B C4B H4B 109.7 . . ? C5B C4B H4B 109.7 . . ? O5B C5B C6B 105.8(7) . . ? O5B C5B C4B 107.9(6) . . ? C6B C5B C4B 113.3(7) . . ? O5B C5B H5B 109.9 . . ? C6B C5B H5B 109.9 . . ? C4B C5B H5B 109.9 . . ? C1B O5B C5B 114.5(6) . . ? O6B C6B C5B 112.8(8) . . ? O6B C6B H6B1 109.0 . . ? C5B C6B H6B1 109.0 . . ? O6B C6B H6B2 109.0 . . ? C5B C6B H6B2 109.0 . . ? H6B1 C6B H6B2 107.8 . . ? C6B O6B H6O2 109.5 . . ? C1C O4B C4B 118.3(6) . . ? O5C C1C O4B 111.1(8) . . ? O5C C1C C2C 114.4(8) . . ? O4B C1C C2C 108.8(9) . . ? O5C C1C H1C 107.4 . . ? O4B C1C H1C 107.4 . . ? C2C C1C H1C 107.4 . . ? O2C C2C C1C 112.1(8) . . ? O2C C2C C3C 110.2(9) . . ? C1C C2C C3C 111.5(8) . . ? O2C C2C H2C 107.6 . . ? C1C C2C H2C 107.6 . . ? C3C C2C H2C 107.6 . . ? C2C O2C H2O3 109.5 . . ? O3C C3C C4C 108.5(8) . . ? O3C C3C C2C 108.2(7) . . ? C4C C3C C2C 110.5(8) . . ? O3C C3C H3C 109.9 . . ? C4C C3C H3C 109.9 . . ? C2C C3C H3C 109.9 . . ? C3C O3C H3O3 109.5 . . ? O4C C4C C3C 105.4(7) . . ? O4C C4C C5C 109.1(7) . . ? C3C C4C C5C 113.2(7) . . ? O4C C4C H4C 109.7 . . ? C3C C4C H4C 109.7 . . ? C5C C4C H4C 109.7 . . ? O5C C5C C4C 109.2(8) . . ? O5C C5C C6C 104.2(8) . . ? C4C C5C C6C 118.5(9) . . ? O5C C5C H5C 108.2 . . ? C4C C5C H5C 108.2 . . ? C6C C5C H5C 108.2 . . ? C1C O5C C5C 111.8(7) . . ? O6C C6C C5C 110.3(10) . . ? O6C C6C H6C1 109.6 . . ? C5C C6C H6C1 109.6 . . ? O6C C6C H6C2 109.6 . . ? C5C C6C H6C2 109.6 . . ? H6C1 C6C H6C2 108.1 . . ? C6C O6C H6O3 109.5 . . ? C1D O4C C4C 116.8(6) . . ? O5D C1D O4C 112.5(7) . . ? O5D C1D C2D 110.2(7) . . ? O4C C1D C2D 108.1(8) . . ? O5D C1D H1D 108.7 . . ? O4C C1D H1D 108.7 . . ? C2D C1D H1D 108.7 . . ? O2D C2D C1D 109.9(7) . . ? O2D C2D C3D 110.0(7) . . ? C1D C2D C3D 114.5(8) . . ? O2D C2D H2D 107.4 . . ? C1D C2D H2D 107.4 . . ? C3D C2D H2D 107.4 . . ? C2D O2D H2O4 109.5 . . ? O3D C3D C4D 108.6(7) . . ? O3D C3D C2D 110.9(7) . . ? C4D C3D C2D 109.8(7) . . ? O3D C3D H3D 109.2 . . ? C4D C3D H3D 109.2 . . ? C2D C3D H3D 109.2 . . ? C3D O3D H3O4 109.5 . . ? O4D C4D C3D 111.7(6) . . ? O4D C4D C5D 106.8(7) . . ? C3D C4D C5D 111.4(7) . . ? O4D C4D H4D 109.0 . . ? C3D C4D H4D 109.0 . . ? C5D C4D H4D 109.0 . . ? O5D C5D C4D 108.5(7) . . ? O5D C5D C61D 96.2(12) . . ? C4D C5D C61D 106.1(11) . . ? O5D C5D C62D 111.4(10) . . ? C4D C5D C62D 122.4(9) . . ? C61D C5D C62D 31.3(9) . . ? O5D C5D H5D 114.7 . . ? C4D C5D H5D 114.7 . . ? C61D C5D H5D 114.7 . . ? C62D C5D H5D 83.5 . . ? C1D O5D C5D 113.9(6) . . ? O61D C61D C5D 124.0(15) . . ? O61D C61D H6D1 106.3 . . ? C5D C61D H6D1 106.3 . . ? O61D C61D H6D2 106.3 . . ? C5D C61D H6D2 106.3 . . ? H6D1 C61D H6D2 106.4 . . ? C61D O61D H6O4 109.5 . . ? C1E O4D C4D 116.2(6) . . ? O4D C1E O5E 109.5(6) . . ? O4D C1E C2E 110.6(7) . . ? O5E C1E C2E 107.8(7) . . ? O4D C1E H1E 109.6 . . ? O5E C1E H1E 109.6 . . ? C2E C1E H1E 109.6 . . ? O2E C2E C1E 111.1(6) . . ? O2E C2E C3E 112.4(6) . . ? C1E C2E C3E 109.4(7) . . ? O2E C2E H2E 107.9 . . ? C1E C2E H2E 107.9 . . ? C3E C2E H2E 107.9 . . ? C2E O2E H2O5 109.5 . . ? O3E C3E C4E 109.7(7) . . ? O3E C3E C2E 108.5(6) . . ? C4E C3E C2E 109.2(7) . . ? O3E C3E H3E 109.8 . . ? C4E C3E H3E 109.8 . . ? C2E C3E H3E 109.8 . . ? C3E O3E H3O5 109.5 . . ? O4E C4E C3E 102.7(6) . . ? O4E C4E C5E 112.2(7) . . ? C3E C4E C5E 113.8(7) . . ? O4E C4E H4E 109.3 . . ? C3E C4E H4E 109.3 . . ? C5E C4E H4E 109.3 . . ? O5E C5E C4E 110.0(7) . . ? O5E C5E C6E 102.8(6) . . ? C4E C5E C6E 118.1(7) . . ? O5E C5E H5E 108.5 . . ? C4E C5E H5E 108.5 . . ? C6E C5E H5E 108.5 . . ? C5E O5E C1E 115.4(6) . . ? O6E C6E C5E 113.2(8) . . ? O6E C6E H6E1 108.9 . . ? C5E C6E H6E1 108.9 . . ? O6E C6E H6E2 108.9 . . ? C5E C6E H6E2 108.9 . . ? H6E1 C6E H6E2 107.7 . . ? C6E O6E H6O5 109.5 . . ? C1F O4E C4E 120.7(6) . . ? O4E C1F O5F 110.6(7) . . ? O4E C1F C2F 109.6(7) . . ? O5F C1F C2F 108.6(7) . . ? O4E C1F H1F 109.4 . . ? O5F C1F H1F 109.4 . . ? C2F C1F H1F 109.4 . . ? O2F C2F C3F 111.4(7) . . ? O2F C2F C1F 108.6(8) . . ? C3F C2F C1F 109.9(7) . . ? O2F C2F H2F 109.0 . . ? C3F C2F H2F 109.0 . . ? C1F C2F H2F 109.0 . . ? C2F O2F H2O6 109.5 . . ? O3F C3F C4F 110.6(7) . . ? O3F C3F C2F 108.1(7) . . ? C4F C3F C2F 110.5(8) . . ? O3F C3F H3F 109.2 . . ? C4F C3F H3F 109.2 . . ? C2F C3F H3F 109.2 . . ? C3F O3F H3O6 109.5 . . ? O4F C4F C3F 107.1(7) . . ? O4F C4F C5F 107.9(8) . . ? C3F C4F C5F 111.6(7) . . ? O4F C4F H4F 110.0 . . ? C3F C4F H4F 110.0 . . ? C5F C4F H4F 110.0 . . ? O5F C5F C4F 105.0(8) . . ? O5F C5F C6F 106.7(9) . . ? C4F C5F C6F 123.8(10) . . ? O5F C5F H5F 106.8 . . ? C4F C5F H5F 106.8 . . ? C6F C5F H5F 106.8 . . ? C1F O5F C5F 113.5(7) . . ? O6F C6F C5F 95.4(12) . . ? O6F C6F H6F1 112.7 . . ? C5F C6F H6F1 112.7 . . ? O6F C6F H6F2 112.7 . . ? C5F C6F H6F2 112.7 . . ? H6F1 C6F H6F2 110.2 . . ? C6F O6F H6O6 109.5 . . ? C1G O4F C4F 118.8(7) . . ? O4F C1G O5G 111.3(8) . . ? O4F C1G C2G 109.4(8) . . ? O5G C1G C2G 109.7(7) . . ? O4F C1G H1G 108.8 . . ? O5G C1G H1G 108.8 . . ? C2G C1G H1G 108.8 . . ? O2G C2G C1G 109.3(7) . . ? O2G C2G C3G 108.0(7) . . ? C1G C2G C3G 112.7(8) . . ? O2G C2G H2G 108.9 . . ? C1G C2G H2G 108.9 . . ? C3G C2G H2G 108.9 . . ? C2G O2G H2O7 109.5 . . ? O3G C3G C2G 110.4(7) . . ? O3G C3G C4G 106.9(7) . . ? C2G C3G C4G 108.9(7) . . ? O3G C3G H3G 110.2 . . ? C2G C3G H3G 110.2 . . ? C4G C3G H3G 110.2 . . ? C3G O3G H3O7 109.5 . . ? O4G C4G C5G 106.1(7) . . ? O4G C4G C3G 107.4(7) . . ? C5G C4G C3G 111.7(7) . . ? O4G C4G H4G 110.5 . . ? C5G C4G H4G 110.5 . . ? C3G C4G H4G 110.5 . . ? O5G C5G C4G 109.5(8) . . ? O5G C5G C62G 109.1(16) . . ? C4G C5G C62G 118.9(18) . . ? O5G C5G C61G 100.7(18) . . ? C4G C5G C61G 109.0(12) . . ? C62G C5G C61G 18.4(16) . . ? O5G C5G H5G 112.3 . . ? C4G C5G H5G 112.3 . . ? C62G C5G H5G 94.0 . . ? C61G C5G H5G 112.3 . . ? C1G O5G C5G 111.6(7) . . ? O61G C61G C5G 105.2(17) . . ? O61G C61G H6G1 110.7 . . ? C5G C61G H6G1 110.7 . . ? O61G C61G H6G2 110.7 . . ? C5G C61G H6G2 110.7 . . ? H6G1 C61G H6G2 108.8 . . ? C61G O61G H6O7 109.5 . . ? C7A S3A C3A 102.9(4) . . ? N2A C7A N1A 110.4(7) . . ? N2A C7A S3A 124.5(7) . . ? N1A C7A S3A 124.7(7) . . ? C8A N1A C7A 106.5(8) . . ? C9A C8A N1A 108.6(8) . . ? C9A C8A H8A 125.7 . . ? N1A C8A H8A 125.7 . . ? C8A C9A N2A 107.9(8) . . ? C8A C9A H9A 126.0 . . ? N2A C9A H9A 126.0 . . ? C7A N2A C9A 106.5(7) . . ? C7A N2A H2N 126.8 . . ? C9A N2A H2N 126.8 . . ? O62G C62G C5G 106.2(16) . . ? O62G C62G H6G3 110.5 . . ? C5G C62G H6G3 110.5 . . ? O62G C62G H6G4 110.5 . . ? C5G C62G H6G4 110.5 . . ? H6G3 C62G H6G4 108.7 . . ? C62G O62G H7O7 109.5 . . ? O62D C62D C5D 103.2(14) . . ? O62D C62D H6D3 111.1 . . ? C5D C62D H6D3 111.1 . . ? O62D C62D H6D4 111.1 . . ? C5D C62D H6D4 111.1 . . ? H6D3 C62D H6D4 109.1 . . ? C62D O62D H7O4 109.5 . . ? 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 C4G O4G C1A O5A 85.9(7) . . . . ? C4G O4G C1A C2A -155.0(6) . . . . ? O4G C1A C2A O2A 67.6(8) . . . . y O5A C1A C2A O2A -173.9(6) . . . . y O4G C1A C2A C3A -173.0(6) . . . . y O5A C1A C2A C3A -54.5(9) . . . . y O2A C2A C3A C4A 172.1(6) . . . . y C1A C2A C3A C4A 52.5(8) . . . . y O2A C2A C3A S3A -58.0(7) . . . . y C1A C2A C3A S3A -177.6(5) . . . . y C2A C3A C4A O4A 66.6(8) . . . . y S3A C3A C4A O4A -63.9(7) . . . . y C2A C3A C4A C5A -51.6(8) . . . . y S3A C3A C4A C5A 177.9(5) . . . . y O4A C4A C5A O5A -62.3(8) . . . . y C3A C4A C5A O5A 53.3(8) . . . . y O4A C4A C5A C6A 168.3(6) . . . . y C3A C4A C5A C6A -76.1(8) . . . . y O4G C1A O5A C5A 176.8(6) . . . . y C2A C1A O5A C5A 59.3(8) . . . . y C6A C5A O5A C1A 68.7(8) . . . . y C4A C5A O5A C1A -60.0(8) . . . . y O5A C5A C6A O6A 65.8(8) . . . . ? C4A C5A C6A O6A -165.8(6) . . . . ? C5A C4A O4A C1B -79.7(8) . . . . ? C3A C4A O4A C1B 162.7(6) . . . . ? C4A O4A C1B O5B 89.8(7) . . . . ? C4A O4A C1B C2B -147.0(6) . . . . ? O5B C1B C2B O2B -177.2(6) . . . . ? O4A C1B C2B O2B 59.0(8) . . . . ? O5B C1B C2B C3B 58.9(8) . . . . ? O4A C1B C2B C3B -65.0(8) . . . . ? O2B C2B C3B O3B 61.1(8) . . . . ? C1B C2B C3B O3B -174.1(6) . . . . ? O2B C2B C3B C4B 178.2(6) . . . . ? C1B C2B C3B C4B -56.9(8) . . . . ? O3B C3B C4B O4B -66.6(8) . . . . ? C2B C3B C4B O4B 177.4(6) . . . . ? O3B C3B C4B C5B 173.9(6) . . . . ? C2B C3B C4B C5B 57.9(8) . . . . ? O4B C4B C5B O5B -174.4(6) . . . . ? C3B C4B C5B O5B -57.1(8) . . . . ? O4B C4B C5B C6B 68.9(9) . . . . ? C3B C4B C5B C6B -173.8(7) . . . . ? O4A C1B O5B C5B 61.1(8) . . . . ? C2B C1B O5B C5B -60.6(8) . . . . ? C6B C5B O5B C1B 179.4(7) . . . . ? C4B C5B O5B C1B 57.8(8) . . . . ? O5B C5B C6B O6B -65.6(8) . . . . ? C4B C5B C6B O6B 52.3(10) . . . . ? C3B C4B O4B C1C 129.7(8) . . . . ? C5B C4B O4B C1C -109.1(8) . . . . ? C4B O4B C1C O5C 105.8(8) . . . . ? C4B O4B C1C C2C -127.3(7) . . . . ? O5C C1C C2C O2C 176.4(8) . . . . ? O4B C1C C2C O2C 51.4(10) . . . . ? O5C C1C C2C C3C 52.3(12) . . . . ? O4B C1C C2C C3C -72.7(11) . . . . ? O2C C2C C3C O3C 68.5(10) . . . . ? C1C C2C C3C O3C -166.4(9) . . . . ? O2C C2C C3C C4C -172.9(7) . . . . ? C1C C2C C3C C4C -47.8(11) . . . . ? O3C C3C C4C O4C -71.1(8) . . . . ? C2C C3C C4C O4C 170.4(6) . . . . ? O3C C3C C4C C5C 169.7(7) . . . . ? C2C C3C C4C C5C 51.2(10) . . . . ? O4C C4C C5C O5C -172.8(6) . . . . ? C3C C4C C5C O5C -55.7(10) . . . . ? O4C C4C C5C C6C 68.3(11) . . . . ? C3C C4C C5C C6C -174.6(9) . . . . ? O4B C1C O5C C5C 65.9(9) . . . . ? C2C C1C O5C C5C -57.8(11) . . . . ? C4C C5C O5C C1C 57.5(10) . . . . ? C6C C5C O5C C1C -175.0(8) . . . . ? O5C C5C C6C O6C -63.9(12) . . . . ? C4C C5C C6C O6C 57.7(13) . . . . ? C3C C4C O4C C1D 125.2(8) . . . . ? C5C C4C O4C C1D -112.9(8) . . . . ? C4C O4C C1D O5D 111.4(8) . . . . ? C4C O4C C1D C2D -126.7(8) . . . . ? O5D C1D C2D O2D 176.3(6) . . . . ? O4C C1D C2D O2D 53.0(9) . . . . ? O5D C1D C2D C3D 51.8(10) . . . . ? O4C C1D C2D C3D -71.4(9) . . . . ? O2D C2D C3D O3D 66.5(9) . . . . ? C1D C2D C3D O3D -169.1(7) . . . . ? O2D C2D C3D C4D -173.4(7) . . . . ? C1D C2D C3D C4D -49.0(10) . . . . ? O3D C3D C4D O4D -67.8(8) . . . . ? C2D C3D C4D O4D 170.8(7) . . . . ? O3D C3D C4D C5D 172.8(7) . . . . ? C2D C3D C4D C5D 51.4(9) . . . . ? O4D C4D C5D O5D -179.1(6) . . . . ? C3D C4D C5D O5D -56.8(9) . . . . ? O4D C4D C5D C61D 78.5(12) . . . . ? C3D C4D C5D C61D -159.3(11) . . . . ? O4D C4D C5D C62D 49.0(13) . . . . ? C3D C4D C5D C62D 171.2(12) . . . . ? O4C C1D O5D C5D 62.3(9) . . . . ? C2D C1D O5D C5D -58.3(9) . . . . ? C4D C5D O5D C1D 61.4(9) . . . . ? C61D C5D O5D C1D 170.7(10) . . . . ? C62D C5D O5D C1D -161.1(9) . . . . ? O5D C5D C61D O61D -58(2) . . . . ? C4D C5D C61D O61D 53(2) . . . . ? C62D C5D C61D O61D 180(100) . . . . ? C3D C4D O4D C1E 100.6(8) . . . . ? C5D C4D O4D C1E -137.4(7) . . . . ? C4D O4D C1E O5E 95.3(7) . . . . ? C4D O4D C1E C2E -146.1(6) . . . . ? O4D C1E C2E O2E 66.6(8) . . . . ? O5E C1E C2E O2E -173.7(6) . . . . ? O4D C1E C2E C3E -58.1(9) . . . . ? O5E C1E C2E C3E 61.6(9) . . . . ? O2E C2E C3E O3E 58.7(9) . . . . ? C1E C2E C3E O3E -177.3(7) . . . . ? O2E C2E C3E C4E 178.2(7) . . . . ? C1E C2E C3E C4E -57.9(9) . . . . ? O3E C3E C4E O4E -68.2(8) . . . . ? C2E C3E C4E O4E 173.0(6) . . . . ? O3E C3E C4E C5E 170.2(7) . . . . ? C2E C3E C4E C5E 51.5(10) . . . . ? O4E C4E C5E O5E -164.6(6) . . . . ? C3E C4E C5E O5E -48.5(9) . . . . ? O4E C4E C5E C6E 77.9(10) . . . . ? C3E C4E C5E C6E -166.0(8) . . . . ? C4E C5E O5E C1E 54.1(9) . . . . ? C6E C5E O5E C1E -179.2(7) . . . . ? O4D C1E O5E C5E 58.7(8) . . . . ? C2E C1E O5E C5E -61.7(8) . . . . ? O5E C5E C6E O6E -68.3(8) . . . . ? C4E C5E C6E O6E 53.0(11) . . . . ? C3E C4E O4E C1F 174.6(7) . . . . ? C5E C4E O4E C1F -62.8(10) . . . . ? C4E O4E C1F O5F 89.4(8) . . . . ? C4E O4E C1F C2F -151.0(7) . . . . ? O4E C1F C2F O2F 58.5(9) . . . . ? O5F C1F C2F O2F 179.3(7) . . . . ? O4E C1F C2F C3F -63.7(10) . . . . ? O5F C1F C2F C3F 57.2(10) . . . . ? O2F C2F C3F O3F 64.5(9) . . . . ? C1F C2F C3F O3F -175.1(7) . . . . ? O2F C2F C3F C4F -174.4(7) . . . . ? C1F C2F C3F C4F -53.9(10) . . . . ? O3F C3F C4F O4F -67.1(9) . . . . ? C2F C3F C4F O4F 173.3(7) . . . . ? O3F C3F C4F C5F 175.0(7) . . . . ? C2F C3F C4F C5F 55.4(10) . . . . ? O4F C4F C5F O5F -175.2(7) . . . . ? C3F C4F C5F O5F -57.8(10) . . . . ? O4F C4F C5F C6F 62.3(12) . . . . ? C3F C4F C5F C6F 179.7(10) . . . . ? O4E C1F O5F C5F 54.6(9) . . . . ? C2F C1F O5F C5F -65.6(9) . . . . ? C4F C5F O5F C1F 63.9(9) . . . . ? C6F C5F O5F C1F -163.1(9) . . . . ? O5F C5F C6F O6F -70.4(14) . . . . ? C4F C5F C6F O6F 51.3(16) . . . . ? C3F C4F O4F C1G 135.8(8) . . . . ? C5F C4F O4F C1G -103.9(9) . . . . ? C4F O4F C1G O5G 110.2(8) . . . . ? C4F O4F C1G C2G -128.4(8) . . . . ? O4F C1G C2G O2G 55.2(9) . . . . ? O5G C1G C2G O2G 177.5(6) . . . . ? O4F C1G C2G C3G -65.0(9) . . . . ? O5G C1G C2G C3G 57.4(9) . . . . ? O2G C2G C3G O3G 71.3(8) . . . . ? C1G C2G C3G O3G -167.7(7) . . . . ? O2G C2G C3G C4G -171.6(7) . . . . ? C1G C2G C3G C4G -50.6(9) . . . . ? C1A O4G C4G C5G -141.9(7) . . . . ? C1A O4G C4G C3G 98.5(8) . . . . ? O3G C3G C4G O4G -74.4(8) . . . . ? C2G C3G C4G O4G 166.3(7) . . . . ? O3G C3G C4G C5G 169.6(7) . . . . ? C2G C3G C4G C5G 50.3(10) . . . . ? O4G C4G C5G O5G -172.6(7) . . . . ? C3G C4G C5G O5G -55.9(10) . . . . ? O4G C4G C5G C62G 61.1(15) . . . . ? C3G C4G C5G C62G 177.8(13) . . . . ? O4G C4G C5G C61G 78(2) . . . . ? C3G C4G C5G C61G -165.2(19) . . . . ? O4F C1G O5G C5G 58.6(10) . . . . ? C2G C1G O5G C5G -62.6(10) . . . . ? C4G C5G O5G C1G 62.7(10) . . . . ? C62G C5G O5G C1G -165.6(15) . . . . ? C61G C5G O5G C1G 177.5(12) . . . . ? O5G C5G C61G O61G 77(3) . . . . ? C4G C5G C61G O61G -168(2) . . . . ? C62G C5G C61G O61G -42(7) . . . . ? C2A C3A S3A C7A -40.8(7) . . . . ? C4A C3A S3A C7A 88.7(6) . . . . ? C3A S3A C7A N2A -105.7(7) . . . . ? C3A S3A C7A N1A 82.1(7) . . . . ? N2A C7A N1A C8A 1.4(9) . . . . ? S3A C7A N1A C8A 174.6(6) . . . . ? C7A N1A C8A C9A -0.7(10) . . . . ? N1A C8A C9A N2A -0.2(11) . . . . ? N1A C7A N2A C9A -1.5(9) . . . . ? S3A C7A N2A C9A -174.7(6) . . . . ? C8A C9A N2A C7A 1.1(10) . . . . ? O5G C5G C62G O62G -41(3) . . . . ? C4G C5G C62G O62G 85(3) . . . . ? C61G C5G C62G O62G 24(7) . . . . ? O5D C5D C62D O62D -75.9(14) . . . . ? C4D C5D C62D O62D 54.8(18) . . . . ? C61D C5D C62D O62D -11(2) . . . . ? 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 O2A H2O1 N1A 0.84 2.50 3.120(9) 131.2 . O2A H2O1 O4G 0.84 2.63 3.386(7) 150.4 8_665 O6A H6O1 O2E 0.84 1.91 2.733(7) 165.9 6_554 O2B H2O2 O2E 0.84 2.12 2.692(7) 124.6 8_665 O3B H302 O2C 0.84 1.99 2.809(9) 164.0 . O6B H6O2 O61D 0.84 2.19 2.829(15) 132.7 6_554 O6B H6O2 O5E 0.84 2.59 3.125(8) 123.0 6_554 O6B H6O2 O62D 0.84 2.59 3.273(15) 139.8 6_554 O2C H2O3 O9W 0.84 2.24 2.769(19) 121.1 . O3C H3O3 O9W 0.84 2.40 2.902(14) 118.9 . O6C H6O3 O3G 0.84 2.05 2.862(11) 161.3 8_565 O2D H2O4 O3E 0.84 1.83 2.670(8) 173.3 2_455 O3D H3O4 O1W 0.84 2.07 2.852(9) 154.8 7_545 O2E H2O5 O3E 0.84 2.44 2.843(7) 110.7 . O3E H3O5 O8W 0.84 1.94 2.730(8) 156.0 . O6E H6O5 O4W 0.84 2.02 2.780(12) 150.9 . O2F H2O6 O6F 0.84 2.53 3.109(14) 126.9 2_545 O3F H3O6 O2G 0.84 2.22 3.010(8) 157.2 . O6F H6O6 O11W 0.84 2.58 3.17(2) 127.4 . O2G H2O7 O7W 0.84 2.62 3.100(13) 117.5 2_545 O3G H3O7 O7W 0.84 2.08 2.694(11) 129.3 2_545 O61G H6O7 O13W 0.84 2.24 2.65(3) 109.9 2_445 N2A H2N O2B 0.88 1.92 2.719(8) 150.7 . O62G H7O7 O13W 0.84 2.09 2.76(3) 136.1 2_445 O62D H7O4 O5E 0.84 2.51 3.308(18) 159.2 . #============================================================================= # END of CIF #=============================================================================