# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2009 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Tomas Kraus' _publ_contact_author_email KRAUS@UOCHB.CAS.CZ _publ_section_title ; Tubular duplex alpha-cyclodextrin triply bridged with disulfide bonds: synthesis, crystal structure and inclusion complexes. ; loop_ _publ_author_name 'Tomas Kraus' 'Milos Budesinsky' 'Ivana Cisarova' 'Lucie Krejci' # Attachment 'duplex8_revision2.cif' data_8 _database_code_depnum_ccdc_archive 'CCDC 723533' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C72 H114 O54 S6, C3 H6 O, 11(H2 O)' _chemical_formula_sum 'C75 H142 O66 S6' _chemical_formula_weight 2292.25 _chemical_compound_source 'synthesized by the authors' _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 0.0016 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_space_group_name_Hall 'P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 13.7086(2) _cell_length_b 13.7560(2) _cell_length_c 16.0247(2) _cell_angle_alpha 81.3890(10) _cell_angle_beta 81.6130(10) _cell_angle_gamma 61.0206(7) _cell_volume 2604.30(6) _cell_formula_units_Z 1 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 10225 _cell_measurement_theta_min 1 _cell_measurement_theta_max 26 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.462 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1216 _exptl_absorpt_coefficient_mu 0.241 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD area detector' _diffrn_measurement_method '\f and \w scans to fill the Ewald sphere' _diffrn_detector_area_resol_mean 9.091 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 73040 _diffrn_reflns_av_R_equivalents 0.0440 _diffrn_reflns_av_sigmaI/netI 0.0300 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 26.06 _reflns_number_total 20107 _reflns_number_gt 18230 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)' _computing_cell_refinement 'COLLECT and DENZO' _computing_data_reduction 'COLLECT and DENZO' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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. ; _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^)+(0.0980P)^2^+1.4821P] 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 none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.06(6) _refine_ls_number_reflns 20107 _refine_ls_number_parameters 1185 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.0623 _refine_ls_R_factor_gt 0.0564 _refine_ls_wR_factor_ref 0.1573 _refine_ls_wR_factor_gt 0.1523 _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_restrained_S_all 1.057 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 S1A S 0.99347(11) 0.17646(12) 0.59982(7) 0.0612(3) Uani 1 1 d . . . S2A S 1.08658(12) 0.21951(11) 0.50687(7) 0.0597(3) Uani 1 1 d . . . S1C S 0.60281(16) 0.46825(11) 0.54666(7) 0.0762(4) Uani 1 1 d . . . S2C S 0.67416(14) 0.34393(11) 0.46900(7) 0.0746(4) Uani 1 1 d . . . S1E S 0.93332(9) 0.56999(8) 0.52140(6) 0.0480(2) Uani 1 1 d . A . S2E S 0.83584(10) 0.61704(10) 0.42443(6) 0.0492(2) Uani 1 1 d . . . C4A C 1.1021(3) 0.0520(3) 0.8355(2) 0.0316(7) Uani 1 1 d . . . H4A H 1.1759 -0.0131 0.8279 0.038 Uiso 1 1 calc R . . C3A C 1.0383(3) 0.0358(3) 0.9167(2) 0.0324(7) Uani 1 1 d . . . H3A H 0.9711 0.1067 0.9271 0.039 Uiso 1 1 calc R . . C2A C 1.0034(3) -0.0518(3) 0.9110(2) 0.0345(7) Uani 1 1 d . . . H2A H 1.0704 -0.1246 0.9069 0.041 Uiso 1 1 calc R . . C1A C 0.9399(3) -0.0234(3) 0.8331(2) 0.0320(7) Uani 1 1 d . . . H1A H 0.9226 -0.0834 0.8282 0.038 Uiso 1 1 calc R . . C5A C 1.0335(3) 0.0769(3) 0.7603(2) 0.0347(7) Uani 1 1 d . . . H5A H 0.9635 0.1467 0.7668 0.042 Uiso 1 1 calc R . . C6A C 1.0952(3) 0.0859(4) 0.6756(2) 0.0428(8) Uani 1 1 d . . . H6A1 H 1.1408 0.0125 0.6556 0.051 Uiso 1 1 calc R . . H6A2 H 1.1440 0.1166 0.6815 0.051 Uiso 1 1 calc R . . O5A O 1.0079(2) -0.0130(2) 0.75906(16) 0.0360(5) Uani 1 1 d . . . O3A O 1.1058(2) 0.0017(2) 0.98658(16) 0.0416(6) Uani 1 1 d . . . H3A1 H 1.1065 0.0562 1.0009 0.062 Uiso 1 1 d R . . O2A O 0.9372(3) -0.0556(2) 0.98634(17) 0.0470(7) Uani 1 1 d . . . H2A1 H 0.9402 -0.1173 0.9953 0.070 Uiso 1 1 d R . . O4A O 0.8399(2) 0.07603(19) 0.84293(17) 0.0368(5) Uani 1 1 d . . . C4B C 0.7376(3) 0.0817(3) 0.8238(2) 0.0306(7) Uani 1 1 d . . . H4B H 0.7484 0.0067 0.8199 0.037 Uiso 1 1 calc R . . C3B C 0.6531(3) 0.1346(3) 0.8984(2) 0.0304(7) Uani 1 1 d . . . H3B H 0.6570 0.2005 0.9100 0.036 Uiso 1 1 calc R . . C2B C 0.5354(3) 0.1696(3) 0.8782(2) 0.0314(7) Uani 1 1 d . . . H2B H 0.5287 0.1028 0.8737 0.038 Uiso 1 1 calc R . . C1B C 0.5085(3) 0.2431(3) 0.7953(2) 0.0301(7) Uani 1 1 d . . . H1B H 0.4329 0.2630 0.7827 0.036 Uiso 1 1 calc R . . C5B C 0.7005(3) 0.1538(3) 0.7409(2) 0.0334(7) Uani 1 1 d . . . H5B H 0.7041 0.2227 0.7432 0.040 Uiso 1 1 calc R . . C6B C 0.7694(3) 0.1014(3) 0.6623(2) 0.0343(7) Uani 1 1 d . . . H6B1 H 0.7428 0.1546 0.6132 0.041 Uiso 1 1 calc R . . H6B2 H 0.8469 0.0818 0.6659 0.041 Uiso 1 1 calc R . . O5B O 0.5871(2) 0.18340(19) 0.72982(14) 0.0320(5) Uani 1 1 d . . . O3B O 0.6763(2) 0.0579(2) 0.97263(15) 0.0394(6) Uani 1 1 d . . . H3B1 H 0.6988 0.0787 1.0075 0.059 Uiso 1 1 d R . . O2B O 0.4531(2) 0.2332(2) 0.94276(16) 0.0411(6) Uani 1 1 d . . . H2B1 H 0.4846 0.2427 0.9781 0.062 Uiso 1 1 d R . . O4B O 0.51392(19) 0.34066(18) 0.80459(14) 0.0308(5) Uani 1 1 d . . . O6B O 0.7622(3) 0.0039(2) 0.65235(17) 0.0478(7) Uani 1 1 d . . . H6B H 0.7477 0.0066 0.6039 0.072 Uiso 1 1 d R . . C4C C 0.4286(3) 0.4452(3) 0.7725(2) 0.0312(7) Uani 1 1 d . . . H4C H 0.3691 0.4354 0.7541 0.037 Uiso 1 1 calc R . . C3C C 0.3829(3) 0.5193(3) 0.8448(2) 0.0333(7) Uani 1 1 d . A . H3C H 0.4460 0.5165 0.8691 0.040 Uiso 1 1 calc R . . C2C C 0.3074(3) 0.6378(3) 0.8149(3) 0.0507(10) Uani 1 1 d D . . H2C H 0.2658 0.6181 0.7817 0.061 Uiso 1 1 d R A . C1C C 0.3610(3) 0.6790(3) 0.7385(2) 0.0329(7) Uani 1 1 d . A . H1C H 0.3068 0.7545 0.7179 0.039 Uiso 1 1 calc R . . C5C C 0.4784(4) 0.4958(3) 0.6982(2) 0.0409(8) Uani 1 1 d . A . H5C H 0.5450 0.4953 0.7144 0.049 Uiso 1 1 calc R . . C6C C 0.5087(5) 0.4319(3) 0.6208(3) 0.0592(13) Uani 1 1 d . . . H6C4 H 0.4416 0.4513 0.5943 0.071 Uiso 1 1 calc R . . H6C3 H 0.5451 0.3523 0.6374 0.071 Uiso 1 1 calc R . . O5C O 0.3959(3) 0.6092(2) 0.67422(16) 0.0443(6) Uani 1 1 d . . . O3C O 0.3248(2) 0.4788(2) 0.9087(2) 0.0563(8) Uani 1 1 d . . . H3C1 H 0.3694 0.4184 0.9308 0.084 Uiso 1 1 d R A . O2C O 0.2100(3) 0.7135(4) 0.8580(3) 0.0416(8) Uiso 0.50 1 d PD A 1 H2C1 H 0.2125 0.6946 0.9089 0.062 Uiso 0.50 1 d PR A 1 O2C2 O 0.2755(4) 0.7118(4) 0.8801(3) 0.0416(8) Uiso 0.50 1 d PD A 2 H2C2 H 0.3285 0.6913 0.9083 0.062 Uiso 0.50 1 d PR A 2 O4C O 0.4503(2) 0.6829(2) 0.76861(15) 0.0347(5) Uani 1 1 d . . . C4D C 0.4635(3) 0.7809(3) 0.7494(2) 0.0300(6) Uani 1 1 d . A . H4D H 0.3914 0.8459 0.7376 0.036 Uiso 1 1 calc R . . C3D C 0.5043(3) 0.7939(3) 0.8284(2) 0.0401(8) Uani 1 1 d D . . H3D H 0.5680 0.7235 0.8456 0.048 Uiso 1 1 d R A . C2D C 0.5420(3) 0.8844(3) 0.8086(2) 0.0335(7) Uani 1 1 d . A . H2D H 0.4771 0.9558 0.7936 0.040 Uiso 1 1 calc R . . C1D C 0.6290(3) 0.8552(3) 0.7333(2) 0.0272(6) Uani 1 1 d . . . H1D H 0.6544 0.9116 0.7209 0.033 Uiso 1 1 calc R A . C5D C 0.5484(3) 0.7650(3) 0.6719(2) 0.0287(6) Uani 1 1 d . . . H5D H 0.6146 0.6921 0.6805 0.034 Uiso 1 1 calc R A . C6D C 0.5032(3) 0.7709(3) 0.5895(2) 0.0393(8) Uani 1 1 d . A . H6D1 H 0.5560 0.7720 0.5423 0.047 Uiso 1 1 calc R . . H6D2 H 0.4943 0.7054 0.5884 0.047 Uiso 1 1 calc R . . O5D O 0.58201(18) 0.85080(19) 0.66138(14) 0.0295(5) Uani 1 1 d . A . O3D O 0.4276(4) 0.7985(5) 0.8997(3) 0.0413(9) Uiso 0.50 1 d PD A 1 H3D1 H 0.3701 0.8583 0.8958 0.062 Uiso 0.50 1 d PR A 1 O3D2 O 0.4127(4) 0.8334(5) 0.8914(3) 0.0413(9) Uiso 0.50 1 d PD A 2 H3D2 H 0.4470 0.8123 0.9361 0.062 Uiso 0.50 1 d PR A 2 O2D O 0.5844(2) 0.8951(2) 0.88059(16) 0.0376(5) Uani 1 1 d . . . H2D1 H 0.6530 0.8637 0.8744 0.056 Uiso 1 1 d R A . O4D O 0.72033(18) 0.74978(17) 0.75573(13) 0.0258(4) Uani 1 1 d . A . O6D O 0.3977(3) 0.8692(3) 0.5808(2) 0.0571(8) Uani 1 1 d . . . H6D H 0.4063 0.9246 0.5779 0.086 Uiso 1 1 d R A . C4E C 0.8312(3) 0.7358(3) 0.73791(19) 0.0264(6) Uani 1 1 d . . . H4E H 0.8289 0.8062 0.7127 0.032 Uiso 1 1 calc R A . C3E C 0.8850(3) 0.7001(3) 0.82074(19) 0.0280(6) Uani 1 1 d . A . H3E H 0.8753 0.6370 0.8498 0.034 Uiso 1 1 calc R . . C2E C 1.0102(3) 0.6644(3) 0.8049(2) 0.0296(7) Uani 1 1 d . . . H2E H 1.0190 0.7284 0.7768 0.036 Uiso 1 1 calc R A . C1E C 1.0638(3) 0.5721(3) 0.7459(2) 0.0290(6) Uani 1 1 d . A . H1E H 1.1440 0.5488 0.7355 0.035 Uiso 1 1 calc R . . C5E C 0.8956(3) 0.6455(3) 0.6762(2) 0.0283(6) Uani 1 1 d . A . H5E H 0.8844 0.5805 0.6967 0.034 Uiso 1 1 calc R . . C6E C 0.8587(3) 0.6866(3) 0.5868(2) 0.0383(8) Uani 1 1 d . . . H6E1 H 0.8755 0.7466 0.5639 0.046 Uiso 1 1 calc R A . H6E2 H 0.7786 0.7146 0.5876 0.046 Uiso 1 1 calc R . . O5E O 1.01427(18) 0.61142(19) 0.66810(14) 0.0298(5) Uani 1 1 d . . . O3E O 0.82666(19) 0.79281(19) 0.87079(14) 0.0301(5) Uani 1 1 d . . . H3E1 H 0.8382 0.7711 0.9207 0.045 Uiso 1 1 d R A . O2E O 1.0628(2) 0.6296(2) 0.88145(16) 0.0369(5) Uani 1 1 d . A . H2E1 H 1.0598 0.6835 0.9000 0.055 Uiso 1 1 d R . . O4E O 1.04908(18) 0.48114(18) 0.78548(14) 0.0283(5) Uani 1 1 d . . . C4F C 1.1469(3) 0.3762(3) 0.8008(2) 0.0266(6) Uani 1 1 d . A . H4F H 1.2123 0.3880 0.7980 0.032 Uiso 1 1 calc R . . C3F C 1.1262(3) 0.3283(3) 0.8902(2) 0.0334(7) Uani 1 1 d . . . H3F H 1.0528 0.3310 0.8961 0.040 Uiso 1 1 calc R A . C2F C 1.2159(3) 0.2083(3) 0.9046(2) 0.0334(7) Uani 1 1 d . A . H2F H 1.2884 0.2070 0.9020 0.040 Uiso 1 1 calc R . . C1F C 1.2198(3) 0.1419(3) 0.8351(2) 0.0343(7) Uani 1 1 d . . . H1F H 1.2760 0.0636 0.8453 0.041 Uiso 1 1 calc R A . C5F C 1.1640(3) 0.3009(3) 0.7332(2) 0.0324(7) Uani 1 1 d . . . H5F H 1.0926 0.3029 0.7283 0.039 Uiso 1 1 calc R A . C6F C 1.2050(3) 0.3378(3) 0.6469(2) 0.0369(7) Uani 1 1 d . A . H6F1 H 1.2188 0.2854 0.6068 0.044 Uiso 1 1 calc R . . H6F2 H 1.1473 0.4105 0.6267 0.044 Uiso 1 1 calc R . . O5F O 1.2458(2) 0.1872(2) 0.75475(16) 0.0354(5) Uani 1 1 d . A . O3F O 1.1272(2) 0.3957(2) 0.94981(15) 0.0380(5) Uani 1 1 d . A . H3F1 H 1.0874 0.4618 0.9350 0.057 Uiso 1 1 d R . . O2F O 1.1964(2) 0.1588(2) 0.98510(17) 0.0436(6) Uani 1 1 d . . . H2F1 H 1.2565 0.1134 1.0035 0.065 Uiso 1 1 d R A . O4F O 1.11167(19) 0.15052(19) 0.84045(15) 0.0318(5) Uani 1 1 d . A . O6F O 1.3048(3) 0.3439(3) 0.65095(18) 0.0513(7) Uani 1 1 d . . . H6F H 1.3517 0.3092 0.6138 0.077 Uiso 1 1 d R A . C4G C 1.2306(3) 0.0364(3) 0.3001(3) 0.0450(9) Uani 1 1 d . . . H4G H 1.2847 -0.0348 0.3272 0.054 Uiso 1 1 calc R . . C3G C 1.2812(3) 0.0628(3) 0.2154(3) 0.0454(9) Uani 1 1 d . . . H3G H 1.2231 0.1279 0.1853 0.054 Uiso 1 1 calc R . . C2G C 1.3729(3) 0.0893(3) 0.2304(3) 0.0490(10) Uani 1 1 d . . . H2G H 1.4316 0.0229 0.2589 0.059 Uiso 1 1 calc R . . C1G C 1.3232(3) 0.1835(3) 0.2884(3) 0.0441(9) Uani 1 1 d . . . H1G H 1.3813 0.2018 0.2978 0.053 Uiso 1 1 calc R . . C5G C 1.1913(3) 0.1280(3) 0.3581(2) 0.0372(7) Uani 1 1 d . . . H5G H 1.1293 0.1957 0.3340 0.045 Uiso 1 1 calc R . . C6G C 1.1536(4) 0.0982(4) 0.4472(3) 0.0497(10) Uani 1 1 d . . . H6G1 H 1.2177 0.0399 0.4752 0.060 Uiso 1 1 calc R . . H6G2 H 1.1016 0.0699 0.4451 0.060 Uiso 1 1 calc R . . O5G O 1.2806(2) 0.1511(2) 0.36671(18) 0.0448(6) Uani 1 1 d . . . O3G O 1.3266(3) -0.0304(3) 0.1659(2) 0.0586(8) Uani 1 1 d . . . H3G1 H 1.3081 -0.0768 0.1895 0.088 Uiso 1 1 d R . . O2G O 1.4218(3) 0.1205(3) 0.1536(2) 0.0648(9) Uani 1 1 d . . . H2G1 H 1.3957 0.1137 0.1132 0.097 Uiso 1 1 d R . . O4G O 1.2365(2) 0.2778(2) 0.24723(17) 0.0385(6) Uani 1 1 d . . . C4H C 1.2472(3) 0.3773(3) 0.2261(2) 0.0363(8) Uani 1 1 d . . . H4H H 1.3251 0.3606 0.2272 0.044 Uiso 1 1 calc R . . C3H C 1.2096(4) 0.4188(3) 0.1358(2) 0.0424(9) Uani 1 1 d . . . H3H H 1.1351 0.4260 0.1349 0.051 Uiso 1 1 calc R . . C2H C 1.2029(3) 0.5339(3) 0.1131(2) 0.0380(8) Uani 1 1 d . . . H2H H 1.2771 0.5280 0.1126 0.046 Uiso 1 1 calc R . . C1H C 1.1222(3) 0.6104(3) 0.1798(2) 0.0304(7) Uani 1 1 d . . . H1H H 1.1134 0.6859 0.1648 0.036 Uiso 1 1 calc R . . C5H C 1.1708(3) 0.4624(3) 0.2892(2) 0.0328(7) Uani 1 1 d . . . H5H H 1.0957 0.4695 0.2924 0.039 Uiso 1 1 calc R . . C6H C 1.2099(3) 0.4305(4) 0.3773(2) 0.0440(9) Uani 1 1 d . . . H6H1 H 1.1620 0.4901 0.4131 0.053 Uiso 1 1 calc R . . H6H2 H 1.2053 0.3637 0.4017 0.053 Uiso 1 1 calc R . . O5H O 1.1637(2) 0.5698(2) 0.26045(15) 0.0340(5) Uani 1 1 d . . . O3H O 1.2858(4) 0.3406(3) 0.0777(2) 0.0701(10) Uani 1 1 d . . . H3H1 H 1.3484 0.3344 0.0778 0.105 Uiso 1 1 d R . . O2H O 1.1591(2) 0.5832(2) 0.03461(16) 0.0469(7) Uani 1 1 d . . . H2H1 H 1.2104 0.5658 -0.0031 0.070 Uiso 1 1 d R . . O4H O 1.01869(18) 0.61264(17) 0.17874(14) 0.0273(4) Uani 1 1 d . . . O6H O 1.3230(3) 0.4105(4) 0.3737(2) 0.0767(12) Uani 1 1 d . . . H6H H 1.3596 0.3521 0.4023 0.115 Uiso 1 1 d R . . C4I C 0.9178(3) 0.7168(2) 0.1840(2) 0.0266(6) Uani 1 1 d . . . H4I H 0.9344 0.7777 0.1876 0.032 Uiso 1 1 calc R . . C3I C 0.8603(3) 0.7359(3) 0.10457(18) 0.0266(6) Uani 1 1 d . . . H3I H 0.8509 0.6707 0.1003 0.032 Uiso 1 1 calc R . . C2I C 0.7451(3) 0.8384(3) 0.1099(2) 0.0330(7) Uani 1 1 d . . . H2I H 0.7533 0.9046 0.1132 0.040 Uiso 1 1 calc R . . C1I C 0.6793(3) 0.8197(3) 0.1890(2) 0.0325(7) Uani 1 1 d . . . H1I H 0.6049 0.8848 0.1938 0.039 Uiso 1 1 calc R . . C5I C 0.8434(3) 0.7051(3) 0.26203(19) 0.0309(7) Uani 1 1 d . . . H5I H 0.8337 0.6398 0.2588 0.037 Uiso 1 1 calc R . . C6I C 0.8909(3) 0.6924(3) 0.3459(2) 0.0329(7) Uani 1 1 d . . . H6I1 H 0.8688 0.7653 0.3635 0.040 Uiso 1 1 calc R . . H6I2 H 0.9720 0.6514 0.3395 0.040 Uiso 1 1 calc R . . O5I O 0.7356(2) 0.8028(2) 0.26261(14) 0.0363(5) Uani 1 1 d . . . O3I O 0.92432(19) 0.75196(19) 0.02964(14) 0.0303(5) Uani 1 1 d . . . H3I1 H 0.9887 0.7009 0.0293 0.045 Uiso 1 1 d R . . O2I O 0.6868(2) 0.8547(2) 0.03906(14) 0.0356(5) Uani 1 1 d . . . H2I1 H 0.6601 0.9203 0.0200 0.053 Uiso 1 1 d R . . O4I O 0.66814(19) 0.7256(2) 0.18070(14) 0.0328(5) Uani 1 1 d . . . C4J C 0.5620(3) 0.7281(3) 0.1973(2) 0.0339(7) Uani 1 1 d . . . H4J H 0.5024 0.8049 0.2026 0.041 Uiso 1 1 calc R . . C3J C 0.5479(3) 0.6823(3) 0.1204(2) 0.0392(8) Uani 1 1 d . . . H3J H 0.6158 0.6122 0.1096 0.047 Uiso 1 1 calc R . . C2J C 0.4505(3) 0.6595(3) 0.1382(3) 0.0439(9) Uani 1 1 d . . . H2J H 0.3816 0.7303 0.1443 0.053 Uiso 1 1 calc R . . C1J C 0.4610(3) 0.5837(4) 0.2191(3) 0.0457(9) Uani 1 1 d . . . H1J H 0.3961 0.5703 0.2297 0.055 Uiso 1 1 calc R . . C5J C 0.5612(3) 0.6544(3) 0.2790(2) 0.0393(8) Uani 1 1 d . . . H5J H 0.6290 0.5821 0.2767 0.047 Uiso 1 1 calc R . . C6J C 0.5560(3) 0.7055(4) 0.3582(2) 0.0461(9) Uani 1 1 d . . . H6J1 H 0.5611 0.6528 0.4071 0.055 Uiso 1 1 calc R . . H6J2 H 0.6200 0.7185 0.3548 0.055 Uiso 1 1 calc R . . O5J O 0.4649(2) 0.6367(2) 0.28791(18) 0.0443(6) Uani 1 1 d . . . O3J O 0.5324(2) 0.7585(2) 0.04686(16) 0.0414(6) Uani 1 1 d . . . H3J1 H 0.5716 0.7885 0.0465 0.062 Uiso 1 1 d R . . O2J O 0.4428(2) 0.6060(3) 0.0698(2) 0.0530(7) Uani 1 1 d . . . H2J1 H 0.3891 0.6503 0.0433 0.080 Uiso 1 1 d R . . O4J O 0.5590(2) 0.4818(2) 0.20882(18) 0.0435(6) Uani 1 1 d . . . O6J O 0.4581(2) 0.8059(3) 0.36968(18) 0.0511(7) Uani 1 1 d . . . H6J H 0.4716 0.8582 0.3553 0.077 Uiso 1 1 d R . . C4K C 0.5586(3) 0.3804(4) 0.2369(3) 0.0459(9) Uani 1 1 d . . . H4K H 0.4816 0.3932 0.2512 0.055 Uiso 1 1 calc R . . C3K C 0.6131(4) 0.3062(4) 0.1639(3) 0.0496(10) Uani 1 1 d . . . H3K H 0.6844 0.3054 0.1432 0.059 Uiso 1 1 calc R . . C2K C 0.6338(4) 0.1889(4) 0.1902(3) 0.0535(10) Uani 1 1 d . . . H2K H 0.5612 0.1895 0.1997 0.064 Uiso 1 1 calc R . . C1K C 0.6916(3) 0.1418(4) 0.2727(3) 0.0448(9) Uani 1 1 d . . . H1K H 0.6930 0.0701 0.2919 0.054 Uiso 1 1 calc R . . C5K C 0.6271(3) 0.3238(3) 0.3145(2) 0.0413(8) Uani 1 1 d . . . H5K H 0.7026 0.3153 0.3002 0.050 Uiso 1 1 calc R . . C6K C 0.5736(4) 0.3905(4) 0.3914(3) 0.0593(12) Uani 1 1 d . . . H6K1 H 0.5096 0.3808 0.4161 0.071 Uiso 1 1 calc R . . H6K2 H 0.5476 0.4692 0.3740 0.071 Uiso 1 1 calc R . . O5K O 0.6345(2) 0.2157(2) 0.33670(18) 0.0476(6) Uani 1 1 d . . . O3K O 0.5392(3) 0.3530(4) 0.0967(2) 0.0767(11) Uani 1 1 d . . . H3K1 H 0.5500 0.4018 0.0676 0.115 Uiso 1 1 d R . . O2K O 0.7007(3) 0.1147(3) 0.1255(2) 0.0673(9) Uani 1 1 d . . . H2K1 H 0.7414 0.0527 0.1480 0.101 Uiso 1 1 d R . . O4K O 0.8038(2) 0.1247(2) 0.25658(15) 0.0350(5) Uani 1 1 d . . . C4L C 0.8948(3) 0.0209(3) 0.2874(2) 0.0366(7) Uani 1 1 d . . . H4L H 0.8690 -0.0351 0.3026 0.044 Uiso 1 1 calc R . . C3L C 0.9822(4) -0.0138(3) 0.2140(2) 0.0414(8) Uani 1 1 d . . . H3L H 0.9912 0.0510 0.1884 0.050 Uiso 1 1 calc R . . C2L C 1.0953(4) -0.1067(3) 0.2415(3) 0.0491(10) Uani 1 1 d . . . H2L H 1.0887 -0.1744 0.2613 0.059 Uiso 1 1 calc R . . C1L C 1.1254(4) -0.0700(3) 0.3136(3) 0.0471(9) Uani 1 1 d . . . H1L H 1.1981 -0.1285 0.3316 0.056 Uiso 1 1 calc R . . C5L C 0.9331(3) 0.0387(3) 0.3648(2) 0.0380(8) Uani 1 1 d . . . H5L H 0.9380 0.1083 0.3528 0.046 Uiso 1 1 calc R . . C6L C 0.8592(4) 0.0472(4) 0.4451(3) 0.0484(9) Uani 1 1 d . . . H6L1 H 0.8886 0.0644 0.4891 0.058 Uiso 1 1 calc R . . H6L2 H 0.7852 0.1090 0.4364 0.058 Uiso 1 1 calc R . . O5L O 1.0442(2) -0.0513(2) 0.38193(17) 0.0429(6) Uani 1 1 d . . . O3L O 0.9414(3) -0.0483(3) 0.15351(18) 0.0536(7) Uani 1 1 d . . . H3L1 H 0.9771 -0.0497 0.1075 0.080 Uiso 1 1 d R . . O2L O 1.1824(3) -0.1312(3) 0.1778(3) 0.0767(11) Uani 1 1 d . . . H2L1 H 1.1696 -0.1544 0.1387 0.115 Uiso 1 1 d R . . O4L O 1.1336(2) 0.0287(2) 0.28317(18) 0.0425(6) Uani 1 1 d . . . O6L O 0.8489(3) -0.0507(3) 0.4740(2) 0.0592(8) Uani 1 1 d . . . H6L H 0.8952 -0.1023 0.4468 0.089 Uiso 1 1 d 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 S1A 0.0693(7) 0.0914(9) 0.0353(5) 0.0094(5) -0.0020(5) -0.0526(7) S2A 0.0940(9) 0.0751(8) 0.0346(5) 0.0028(5) 0.0022(5) -0.0637(7) S1C 0.1340(13) 0.0625(7) 0.0323(6) -0.0139(5) 0.0221(7) -0.0519(8) S2C 0.0968(10) 0.0638(7) 0.0291(5) -0.0136(5) -0.0034(6) -0.0093(7) S1E 0.0525(5) 0.0479(5) 0.0218(4) -0.0097(4) -0.0062(4) -0.0041(4) S2E 0.0673(6) 0.0704(7) 0.0206(4) 0.0008(4) -0.0087(4) -0.0408(6) C4A 0.0295(16) 0.0334(16) 0.0360(18) -0.0032(13) 0.0026(13) -0.0197(14) C3A 0.0416(18) 0.0346(16) 0.0284(16) -0.0028(13) 0.0001(14) -0.0246(15) C2A 0.0418(19) 0.0343(17) 0.0356(18) -0.0076(14) 0.0019(15) -0.0246(15) C1A 0.0361(17) 0.0342(16) 0.0329(17) -0.0064(13) 0.0034(13) -0.0232(15) C5A 0.0429(19) 0.0390(18) 0.0296(17) -0.0071(14) 0.0046(14) -0.0262(16) C6A 0.050(2) 0.057(2) 0.0336(19) -0.0067(16) 0.0069(16) -0.0374(19) O5A 0.0389(13) 0.0439(13) 0.0364(13) -0.0115(10) 0.0052(10) -0.0284(11) O3A 0.0579(16) 0.0397(13) 0.0377(14) 0.0049(11) -0.0137(12) -0.0309(13) O2A 0.0702(18) 0.0489(15) 0.0344(14) -0.0088(11) 0.0161(13) -0.0420(15) O4A 0.0335(12) 0.0305(12) 0.0534(15) -0.0118(11) 0.0013(11) -0.0197(10) C4B 0.0333(17) 0.0298(15) 0.0343(17) -0.0078(13) 0.0019(13) -0.0191(14) C3B 0.0385(17) 0.0288(15) 0.0293(16) -0.0023(12) -0.0030(13) -0.0204(14) C2B 0.0357(17) 0.0324(16) 0.0287(16) -0.0030(13) -0.0002(13) -0.0188(14) C1B 0.0307(16) 0.0293(16) 0.0325(17) -0.0059(13) 0.0012(13) -0.0160(13) C5B 0.0453(19) 0.0296(16) 0.0327(17) -0.0051(13) 0.0062(14) -0.0254(15) C6B 0.0434(19) 0.0343(17) 0.0299(17) -0.0075(13) 0.0059(14) -0.0233(15) O5B 0.0408(13) 0.0296(11) 0.0262(11) -0.0058(9) 0.0028(9) -0.0177(10) O3B 0.0599(16) 0.0378(13) 0.0268(12) -0.0011(10) -0.0102(11) -0.0269(12) O2B 0.0397(13) 0.0548(16) 0.0304(13) -0.0085(11) 0.0043(10) -0.0241(12) O4B 0.0352(12) 0.0266(11) 0.0290(12) -0.0023(9) 0.0007(9) -0.0143(10) O6B 0.080(2) 0.0411(14) 0.0341(14) -0.0119(11) 0.0145(13) -0.0401(15) C4C 0.0350(17) 0.0316(16) 0.0307(17) -0.0038(13) -0.0037(13) -0.0181(14) C3C 0.0369(17) 0.0305(16) 0.0352(18) -0.0030(13) 0.0083(14) -0.0211(14) C2C 0.0336(19) 0.0363(19) 0.071(3) -0.0027(18) 0.0183(18) -0.0145(16) C1C 0.0273(16) 0.0237(15) 0.049(2) -0.0052(14) -0.0065(14) -0.0116(13) C5C 0.062(2) 0.0254(16) 0.0289(18) -0.0023(13) 0.0005(16) -0.0170(16) C6C 0.114(4) 0.036(2) 0.0280(19) -0.0021(15) 0.001(2) -0.038(2) O5C 0.0753(19) 0.0307(12) 0.0333(13) 0.0021(10) -0.0172(13) -0.0282(13) O3C 0.0474(16) 0.0373(14) 0.065(2) -0.0037(13) 0.0326(14) -0.0151(13) O4C 0.0422(13) 0.0400(13) 0.0330(12) 0.0050(10) -0.0103(10) -0.0284(11) C4D 0.0336(16) 0.0329(16) 0.0290(16) -0.0012(13) 0.0004(13) -0.0212(14) C3D 0.050(2) 0.060(2) 0.0246(17) -0.0136(15) 0.0112(15) -0.0386(19) C2D 0.0306(16) 0.0351(17) 0.0358(18) -0.0119(14) 0.0048(14) -0.0159(14) C1D 0.0260(15) 0.0294(15) 0.0282(16) -0.0044(12) -0.0011(12) -0.0144(13) C5D 0.0268(15) 0.0333(16) 0.0270(16) -0.0035(12) -0.0027(12) -0.0147(13) C6D 0.046(2) 0.054(2) 0.0261(17) 0.0041(15) -0.0070(15) -0.0313(18) O5D 0.0287(11) 0.0327(11) 0.0285(11) 0.0053(9) -0.0037(9) -0.0174(9) O2D 0.0338(12) 0.0468(14) 0.0385(13) -0.0229(11) 0.0067(10) -0.0214(11) O4D 0.0263(10) 0.0275(10) 0.0252(11) -0.0048(8) 0.0010(8) -0.0141(9) O6D 0.0555(18) 0.0610(18) 0.0551(18) 0.0115(14) -0.0253(15) -0.0269(15) C4E 0.0254(15) 0.0316(15) 0.0225(15) -0.0037(12) -0.0018(11) -0.0134(13) C3E 0.0343(17) 0.0334(16) 0.0200(14) -0.0056(12) 0.0012(12) -0.0190(14) C2E 0.0327(16) 0.0345(16) 0.0259(16) -0.0043(13) -0.0007(13) -0.0192(14) C1E 0.0262(15) 0.0333(16) 0.0279(16) -0.0037(13) 0.0002(12) -0.0149(13) C5E 0.0303(16) 0.0284(15) 0.0221(15) -0.0050(12) -0.0011(12) -0.0102(13) C6E 0.0338(18) 0.0429(19) 0.0229(16) -0.0111(14) 0.0027(13) -0.0053(15) O5E 0.0285(11) 0.0338(12) 0.0228(11) -0.0027(9) 0.0026(9) -0.0126(9) O3E 0.0341(12) 0.0385(12) 0.0196(10) -0.0106(9) 0.0014(9) -0.0175(10) O2E 0.0386(13) 0.0439(13) 0.0339(13) -0.0124(10) -0.0066(10) -0.0207(11) O4E 0.0272(11) 0.0319(11) 0.0290(11) -0.0022(9) -0.0040(9) -0.0161(9) C4F 0.0255(15) 0.0285(15) 0.0295(16) -0.0011(12) -0.0051(12) -0.0152(12) C3F 0.0350(17) 0.0382(17) 0.0324(17) -0.0011(14) -0.0050(14) -0.0215(15) C2F 0.0355(17) 0.0387(18) 0.0312(17) 0.0059(14) -0.0094(14) -0.0224(15) C1F 0.0297(16) 0.0340(17) 0.043(2) -0.0003(14) -0.0042(14) -0.0190(14) C5F 0.0314(16) 0.0350(17) 0.0378(18) -0.0068(14) -0.0018(14) -0.0205(14) C6F 0.0449(19) 0.0414(19) 0.0315(18) -0.0118(14) -0.0018(15) -0.0240(16) O5F 0.0343(12) 0.0343(12) 0.0408(14) -0.0065(10) 0.0013(10) -0.0190(10) O3F 0.0528(15) 0.0390(13) 0.0304(12) -0.0042(10) -0.0056(11) -0.0273(12) O2F 0.0466(15) 0.0502(15) 0.0386(14) 0.0108(11) -0.0144(11) -0.0276(13) O4F 0.0303(11) 0.0300(11) 0.0385(13) -0.0044(9) -0.0010(9) -0.0171(10) O6F 0.0612(18) 0.077(2) 0.0396(15) -0.0151(14) 0.0081(13) -0.0523(17) C4G 0.040(2) 0.0351(18) 0.048(2) 0.0124(16) -0.0088(16) -0.0116(16) C3G 0.039(2) 0.0254(16) 0.054(2) -0.0013(15) 0.0084(17) -0.0054(15) C2G 0.0303(18) 0.039(2) 0.060(3) -0.0011(18) 0.0062(17) -0.0063(16) C1G 0.0298(18) 0.0337(18) 0.056(2) 0.0022(16) 0.0040(16) -0.0084(15) C5G 0.0342(17) 0.0398(18) 0.0348(18) 0.0081(14) -0.0026(14) -0.0185(15) C6G 0.069(3) 0.057(2) 0.039(2) 0.0114(18) -0.0109(19) -0.044(2) O5G 0.0361(14) 0.0407(14) 0.0510(16) 0.0140(12) -0.0072(12) -0.0170(12) O3G 0.0582(18) 0.0436(15) 0.0502(17) -0.0034(13) 0.0173(14) -0.0115(14) O2G 0.0441(17) 0.0572(19) 0.082(2) -0.0222(17) 0.0345(16) -0.0213(15) O4G 0.0301(12) 0.0304(12) 0.0455(14) 0.0052(10) 0.0051(10) -0.0114(10) C4H 0.0289(17) 0.0343(17) 0.0384(19) -0.0029(14) 0.0144(14) -0.0139(14) C3H 0.058(2) 0.0299(17) 0.0287(18) -0.0073(14) 0.0117(16) -0.0155(16) C2H 0.0389(18) 0.0358(18) 0.0314(18) 0.0007(14) 0.0099(14) -0.0159(15) C1H 0.0369(17) 0.0282(15) 0.0317(17) 0.0005(12) -0.0021(13) -0.0210(14) C5H 0.0264(15) 0.0339(17) 0.0291(17) 0.0003(13) 0.0073(13) -0.0105(14) C6H 0.0301(18) 0.065(2) 0.0277(18) -0.0026(16) -0.0009(14) -0.0160(17) O5H 0.0378(12) 0.0411(13) 0.0276(12) -0.0009(10) -0.0024(10) -0.0229(11) O3H 0.097(3) 0.0481(17) 0.0400(16) -0.0122(13) 0.0310(17) -0.0223(17) O2H 0.0497(16) 0.0451(14) 0.0240(12) 0.0017(10) 0.0086(11) -0.0096(12) O4H 0.0312(11) 0.0266(10) 0.0272(11) -0.0038(8) -0.0007(9) -0.0162(9) O6H 0.0415(17) 0.130(3) 0.053(2) 0.016(2) -0.0087(14) -0.042(2) C4I 0.0302(16) 0.0236(14) 0.0269(15) -0.0061(11) 0.0009(12) -0.0132(13) C3I 0.0363(17) 0.0323(15) 0.0152(13) -0.0027(11) 0.0045(12) -0.0209(14) C2I 0.0424(18) 0.0333(16) 0.0247(16) -0.0025(12) -0.0029(14) -0.0190(15) C1I 0.0333(17) 0.0279(15) 0.0259(16) -0.0008(12) -0.0044(13) -0.0062(13) C5I 0.0345(17) 0.0371(17) 0.0178(14) -0.0085(12) 0.0037(12) -0.0145(14) C6I 0.0356(17) 0.0422(18) 0.0184(15) -0.0078(13) 0.0014(13) -0.0159(15) O5I 0.0391(13) 0.0357(12) 0.0223(11) -0.0096(9) 0.0024(9) -0.0078(11) O3I 0.0349(12) 0.0358(12) 0.0214(11) -0.0010(9) 0.0047(9) -0.0202(10) O2I 0.0432(14) 0.0367(12) 0.0237(11) 0.0011(9) -0.0064(10) -0.0165(11) O4I 0.0271(11) 0.0401(13) 0.0253(11) -0.0040(9) 0.0030(9) -0.0124(10) C4J 0.0226(15) 0.0406(18) 0.0309(17) -0.0019(14) 0.0045(12) -0.0113(14) C3J 0.0337(18) 0.0410(19) 0.0352(18) 0.0004(15) -0.0021(14) -0.0128(15) C2J 0.0233(16) 0.047(2) 0.050(2) -0.0053(17) -0.0031(15) -0.0072(15) C1J 0.0230(16) 0.056(2) 0.051(2) -0.0064(18) 0.0013(15) -0.0136(16) C5J 0.0274(16) 0.053(2) 0.0308(18) 0.0102(15) -0.0015(13) -0.0176(16) C6J 0.043(2) 0.062(2) 0.0302(18) 0.0092(17) -0.0032(15) -0.0263(19) O5J 0.0270(12) 0.0554(16) 0.0453(15) -0.0022(12) 0.0060(11) -0.0184(12) O3J 0.0433(14) 0.0492(15) 0.0312(13) 0.0040(11) -0.0099(11) -0.0218(12) O2J 0.0418(15) 0.0604(18) 0.0549(18) -0.0019(14) -0.0159(13) -0.0205(14) O4J 0.0275(12) 0.0475(15) 0.0471(15) 0.0011(12) 0.0036(11) -0.0144(11) O6J 0.0422(15) 0.0583(17) 0.0396(15) -0.0063(13) -0.0017(12) -0.0133(13) C4K 0.0346(19) 0.057(2) 0.043(2) -0.0002(18) -0.0022(16) -0.0201(18) C3K 0.050(2) 0.067(3) 0.038(2) -0.0031(18) -0.0101(17) -0.031(2) C2K 0.053(2) 0.069(3) 0.052(2) -0.013(2) -0.008(2) -0.037(2) C1K 0.047(2) 0.048(2) 0.048(2) -0.0084(17) 0.0024(17) -0.0302(18) C5K 0.0372(19) 0.048(2) 0.0357(19) -0.0048(16) -0.0004(15) -0.0184(17) C6K 0.066(3) 0.043(2) 0.042(2) -0.0053(18) 0.012(2) -0.008(2) O5K 0.0517(16) 0.0479(15) 0.0394(15) -0.0063(12) 0.0083(12) -0.0232(13) O3K 0.070(2) 0.103(3) 0.054(2) 0.0028(19) -0.0273(18) -0.036(2) O2K 0.085(2) 0.070(2) 0.056(2) -0.0225(16) -0.0165(18) -0.0365(19) O4K 0.0415(13) 0.0335(12) 0.0329(12) -0.0042(10) 0.0004(10) -0.0208(11) C4L 0.051(2) 0.0274(16) 0.0338(18) -0.0056(13) -0.0058(15) -0.0188(15) C3L 0.058(2) 0.0357(18) 0.0306(18) -0.0065(14) 0.0006(16) -0.0230(17) C2L 0.053(2) 0.0295(18) 0.059(3) -0.0140(17) 0.0014(19) -0.0138(17) C1L 0.052(2) 0.0298(18) 0.055(2) 0.0109(16) -0.0129(19) -0.0173(17) C5L 0.052(2) 0.0281(16) 0.0361(19) -0.0015(14) -0.0076(16) -0.0195(16) C6L 0.063(3) 0.060(2) 0.0314(19) -0.0057(17) 0.0018(17) -0.037(2) O5L 0.0539(15) 0.0365(13) 0.0400(14) 0.0121(11) -0.0113(12) -0.0249(12) O3L 0.076(2) 0.0630(18) 0.0358(15) -0.0229(13) 0.0079(13) -0.0419(17) O2L 0.062(2) 0.0510(19) 0.088(3) -0.0186(18) 0.0198(19) -0.0072(16) O4L 0.0424(14) 0.0339(13) 0.0474(15) 0.0103(11) -0.0055(12) -0.0183(11) O6L 0.0635(19) 0.0593(18) 0.0612(19) 0.0151(15) -0.0068(15) -0.0392(16) _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 S1A C6A 1.824(4) . ? S1A S2A 2.0278(15) . ? S2A C6G 1.811(5) . ? S1C C6C 1.824(5) . ? S1C S2C 2.0228(17) . ? S2C C6K 1.806(5) . ? S1E C6E 1.821(4) . ? S1E S2E 2.0214(13) . ? S2E C6I 1.822(4) . ? C4A O4F 1.438(4) . ? C4A C3A 1.510(5) . ? C4A C5A 1.532(5) . ? C4A H4A 0.9800 . ? C3A O3A 1.434(4) . ? C3A C2A 1.515(4) . ? C3A H3A 0.9800 . ? C2A O2A 1.411(4) . ? C2A C1A 1.520(5) . ? C2A H2A 0.9800 . ? C1A O4A 1.400(4) . ? C1A O5A 1.432(4) . ? C1A H1A 0.9800 . ? C5A O5A 1.443(4) . ? C5A C6A 1.513(5) . ? C5A H5A 0.9800 . ? C6A H6A1 0.9700 . ? C6A H6A2 0.9700 . ? O3A H3A1 0.8200 . ? O2A H2A1 0.8200 . ? O4A C4B 1.442(4) . ? C4B C5B 1.523(5) . ? C4B C3B 1.531(5) . ? C4B H4B 0.9800 . ? C3B O3B 1.427(4) . ? C3B C2B 1.514(5) . ? C3B H3B 0.9800 . ? C2B O2B 1.444(4) . ? C2B C1B 1.517(5) . ? C2B H2B 0.9800 . ? C1B O4B 1.410(4) . ? C1B O5B 1.417(4) . ? C1B H1B 0.9800 . ? C5B O5B 1.435(4) . ? C5B C6B 1.504(5) . ? C5B H5B 0.9800 . ? C6B O6B 1.425(4) . ? C6B H6B1 0.9700 . ? C6B H6B2 0.9700 . ? O3B H3B1 0.8200 . ? O2B H2B1 0.8200 . ? O4B C4C 1.423(4) . ? O6B H6B 0.8200 . ? C4C C3C 1.516(5) . ? C4C C5C 1.531(5) . ? C4C H4C 0.9800 . ? C3C O3C 1.419(4) . ? C3C C2C 1.494(5) . ? C3C H3C 0.9800 . ? C2C O2C 1.394(3) . ? C2C O2C2 1.439(3) . ? C2C C1C 1.515(5) . ? C2C H2C 0.9814 . ? C1C O5C 1.385(4) . ? C1C O4C 1.406(4) . ? C1C H1C 0.9800 . ? C5C O5C 1.448(4) . ? C5C C6C 1.519(5) . ? C5C H5C 0.9800 . ? C6C H6C4 0.9700 . ? C6C H6C3 0.9700 . ? O3C H3C1 0.8200 . ? O2C H2C1 0.8200 . ? O2C2 H2C2 0.8200 . ? O4C C4D 1.429(4) . ? C4D C3D 1.523(5) . ? C4D C5D 1.535(5) . ? C4D H4D 0.9800 . ? C3D O3D 1.422(3) . ? C3D O3D2 1.423(3) . ? C3D C2D 1.540(5) . ? C3D H3D 0.9729 . ? C2D O2D 1.422(4) . ? C2D C1D 1.517(5) . ? C2D H2D 0.9800 . ? C1D O4D 1.420(4) . ? C1D O5D 1.421(4) . ? C1D H1D 0.9800 . ? C5D O5D 1.443(4) . ? C5D C6D 1.513(4) . ? C5D H5D 0.9800 . ? C6D O6D 1.431(5) . ? C6D H6D1 0.9700 . ? C6D H6D2 0.9700 . ? O3D H3D1 0.8200 . ? O3D H3D2 0.7573 . ? O3D2 H3D1 0.5140 . ? O3D2 H3D2 0.8495 . ? O2D H2D1 0.8200 . ? O4D C4E 1.426(4) . ? O6D H6D 0.8200 . ? C4E C3E 1.513(4) . ? C4E C5E 1.533(4) . ? C4E H4E 0.9800 . ? C3E O3E 1.428(4) . ? C3E C2E 1.531(4) . ? C3E H3E 0.9800 . ? C2E O2E 1.415(4) . ? C2E C1E 1.516(4) . ? C2E H2E 0.9800 . ? C1E O4E 1.406(4) . ? C1E O5E 1.413(4) . ? C1E H1E 0.9800 . ? C5E O5E 1.449(4) . ? C5E C6E 1.524(4) . ? C5E H5E 0.9800 . ? C6E H6E1 0.9700 . ? C6E H6E2 0.9700 . ? O3E H3E1 0.8200 . ? O2E H2E1 0.8200 . ? O4E C4F 1.434(4) . ? C4F C5F 1.526(4) . ? C4F C3F 1.532(5) . ? C4F H4F 0.9800 . ? C3F O3F 1.433(4) . ? C3F C2F 1.513(5) . ? C3F H3F 0.9800 . ? C2F O2F 1.419(4) . ? C2F C1F 1.523(5) . ? C2F H2F 0.9800 . ? C1F O5F 1.418(4) . ? C1F O4F 1.420(4) . ? C1F H1F 0.9800 . ? C5F O5F 1.440(4) . ? C5F C6F 1.526(5) . ? C5F H5F 0.9800 . ? C6F O6F 1.421(5) . ? C6F H6F1 0.9700 . ? C6F H6F2 0.9700 . ? O3F H3F1 0.8200 . ? O2F H2F1 0.8200 . ? O6F H6F 0.8200 . ? C4G O4L 1.450(5) . ? C4G C3G 1.510(6) . ? C4G C5G 1.513(6) . ? C4G H4G 0.9800 . ? C3G O3G 1.430(5) . ? C3G C2G 1.527(6) . ? C3G H3G 0.9800 . ? C2G O2G 1.425(5) . ? C2G C1G 1.525(6) . ? C2G H2G 0.9800 . ? C1G O5G 1.409(5) . ? C1G O4G 1.417(5) . ? C1G H1G 0.9800 . ? C5G O5G 1.436(5) . ? C5G C6G 1.512(5) . ? C5G H5G 0.9800 . ? C6G H6G1 0.9700 . ? C6G H6G2 0.9700 . ? O3G H3G1 0.8200 . ? O2G H2G1 0.8200 . ? O4G C4H 1.432(4) . ? C4H C5H 1.531(5) . ? C4H C3H 1.541(5) . ? C4H H4H 0.9800 . ? C3H O3H 1.429(5) . ? C3H C2H 1.530(5) . ? C3H H3H 0.9800 . ? C2H O2H 1.404(5) . ? C2H C1H 1.529(5) . ? C2H H2H 0.9800 . ? C1H O4H 1.408(4) . ? C1H O5H 1.413(4) . ? C1H H1H 0.9800 . ? C5H O5H 1.440(4) . ? C5H C6H 1.511(5) . ? C5H H5H 0.9800 . ? C6H O6H 1.432(5) . ? C6H H6H1 0.9700 . ? C6H H6H2 0.9700 . ? O3H H3H1 0.8200 . ? O2H H2H1 0.8200 . ? O4H C4I 1.434(4) . ? O6H H6H 0.8200 . ? C4I C3I 1.517(4) . ? C4I C5I 1.535(4) . ? C4I H4I 0.9800 . ? C3I O3I 1.435(4) . ? C3I C2I 1.526(5) . ? C3I H3I 0.9800 . ? C2I O2I 1.412(4) . ? C2I C1I 1.510(5) . ? C2I H2I 0.9800 . ? C1I O4I 1.402(4) . ? C1I O5I 1.433(4) . ? C1I H1I 0.9800 . ? C5I O5I 1.437(4) . ? C5I C6I 1.528(4) . ? C5I H5I 0.9800 . ? C6I H6I1 0.9700 . ? C6I H6I2 0.9700 . ? O3I H3I1 0.8200 . ? O2I H2I1 0.8200 . ? O4I C4J 1.425(4) . ? C4J C5J 1.533(5) . ? C4J C3J 1.540(5) . ? C4J H4J 0.9800 . ? C3J O3J 1.421(4) . ? C3J C2J 1.495(5) . ? C3J H3J 0.9800 . ? C2J O2J 1.450(5) . ? C2J C1J 1.515(6) . ? C2J H2J 0.9800 . ? C1J O4J 1.405(5) . ? C1J O5J 1.431(5) . ? C1J H1J 0.9800 . ? C5J O5J 1.438(4) . ? C5J C6J 1.517(6) . ? C5J H5J 0.9800 . ? C6J O6J 1.397(5) . ? C6J H6J1 0.9700 . ? C6J H6J2 0.9700 . ? O3J H3J1 0.8200 . ? O2J H2J1 0.8200 . ? O4J C4K 1.402(5) . ? O6J H6J 0.8200 . ? C4K C3K 1.526(6) . ? C4K C5K 1.542(5) . ? C4K H4K 0.9800 . ? C3K O3K 1.442(5) . ? C3K C2K 1.500(7) . ? C3K H3K 0.9800 . ? C2K O2K 1.445(6) . ? C2K C1K 1.531(6) . ? C2K H2K 0.9800 . ? C1K O5K 1.416(5) . ? C1K O4K 1.428(5) . ? C1K H1K 0.9800 . ? C5K O5K 1.433(5) . ? C5K C6K 1.522(6) . ? C5K H5K 0.9800 . ? C6K H6K1 0.9700 . ? C6K H6K2 0.9700 . ? O3K H3K1 0.8200 . ? O2K H2K1 0.8200 . ? O4K C4L 1.442(4) . ? C4L C3L 1.501(5) . ? C4L C5L 1.509(5) . ? C4L H4L 0.9800 . ? C3L O3L 1.424(5) . ? C3L C2L 1.531(6) . ? C3L H3L 0.9800 . ? C2L O2L 1.392(6) . ? C2L C1L 1.509(6) . ? C2L H2L 0.9800 . ? C1L O5L 1.399(5) . ? C1L O4L 1.423(4) . ? C1L H1L 0.9800 . ? C5L O5L 1.456(5) . ? C5L C6L 1.498(6) . ? C5L H5L 0.9800 . ? C6L O6L 1.425(5) . ? C6L H6L1 0.9700 . ? C6L H6L2 0.9700 . ? O3L H3L1 0.8200 . ? O2L H2L1 0.8200 . ? O6L H6L 0.8200 . ? 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 C6A S1A S2A 102.94(13) . . ? C6G S2A S1A 101.79(14) . . ? C6C S1C S2C 103.51(15) . . ? C6K S2C S1C 103.01(16) . . ? C6E S1E S2E 102.95(12) . . ? C6I S2E S1E 104.06(12) . . ? O4F C4A C3A 106.8(3) . . ? O4F C4A C5A 106.5(3) . . ? C3A C4A C5A 109.8(3) . . ? O4F C4A H4A 111.2 . . ? C3A C4A H4A 111.2 . . ? C5A C4A H4A 111.2 . . ? O3A C3A C4A 110.4(3) . . ? O3A C3A C2A 108.8(3) . . ? C4A C3A C2A 111.0(3) . . ? O3A C3A H3A 108.9 . . ? C4A C3A H3A 108.9 . . ? C2A C3A H3A 108.9 . . ? O2A C2A C3A 107.4(3) . . ? O2A C2A C1A 111.8(3) . . ? C3A C2A C1A 110.2(3) . . ? O2A C2A H2A 109.1 . . ? C3A C2A H2A 109.1 . . ? C1A C2A H2A 109.1 . . ? O4A C1A O5A 111.2(3) . . ? O4A C1A C2A 108.6(3) . . ? O5A C1A C2A 109.5(3) . . ? O4A C1A H1A 109.1 . . ? O5A C1A H1A 109.1 . . ? C2A C1A H1A 109.1 . . ? O5A C5A C6A 106.9(3) . . ? O5A C5A C4A 109.1(3) . . ? C6A C5A C4A 113.2(3) . . ? O5A C5A H5A 109.2 . . ? C6A C5A H5A 109.2 . . ? C4A C5A H5A 109.2 . . ? C5A C6A S1A 109.0(3) . . ? C5A C6A H6A1 109.9 . . ? S1A C6A H6A1 109.9 . . ? C5A C6A H6A2 109.9 . . ? S1A C6A H6A2 109.9 . . ? H6A1 C6A H6A2 108.3 . . ? C1A O5A C5A 112.4(2) . . ? C3A O3A H3A1 109.4 . . ? C2A O2A H2A1 109.4 . . ? C1A O4A C4B 118.7(2) . . ? O4A C4B C5B 109.7(3) . . ? O4A C4B C3B 104.8(3) . . ? C5B C4B C3B 111.3(3) . . ? O4A C4B H4B 110.3 . . ? C5B C4B H4B 110.3 . . ? C3B C4B H4B 110.3 . . ? O3B C3B C2B 108.0(3) . . ? O3B C3B C4B 111.1(3) . . ? C2B C3B C4B 110.6(3) . . ? O3B C3B H3B 109.0 . . ? C2B C3B H3B 109.0 . . ? C4B C3B H3B 109.0 . . ? O2B C2B C3B 111.4(3) . . ? O2B C2B C1B 106.9(3) . . ? C3B C2B C1B 111.0(3) . . ? O2B C2B H2B 109.2 . . ? C3B C2B H2B 109.2 . . ? C1B C2B H2B 109.2 . . ? O4B C1B O5B 111.3(3) . . ? O4B C1B C2B 108.0(3) . . ? O5B C1B C2B 108.8(3) . . ? O4B C1B H1B 109.6 . . ? O5B C1B H1B 109.6 . . ? C2B C1B H1B 109.6 . . ? O5B C5B C6B 106.3(3) . . ? O5B C5B C4B 111.2(3) . . ? C6B C5B C4B 115.2(3) . . ? O5B C5B H5B 108.0 . . ? C6B C5B H5B 108.0 . . ? C4B C5B H5B 108.0 . . ? O6B C6B C5B 110.8(3) . . ? O6B C6B H6B1 109.5 . . ? C5B C6B H6B1 109.5 . . ? O6B C6B H6B2 109.5 . . ? C5B C6B H6B2 109.5 . . ? H6B1 C6B H6B2 108.1 . . ? C1B O5B C5B 113.9(2) . . ? C3B O3B H3B1 109.4 . . ? C2B O2B H2B1 109.4 . . ? C1B O4B C4C 118.5(2) . . ? C6B O6B H6B 109.6 . . ? O4B C4C C3C 106.4(3) . . ? O4B C4C C5C 109.8(3) . . ? C3C C4C C5C 110.4(3) . . ? O4B C4C H4C 110.1 . . ? C3C C4C H4C 110.1 . . ? C5C C4C H4C 110.1 . . ? O3C C3C C2C 110.2(3) . . ? O3C C3C C4C 109.7(3) . . ? C2C C3C C4C 111.4(3) . . ? O3C C3C H3C 108.5 . . ? C2C C3C H3C 108.5 . . ? C4C C3C H3C 108.5 . . ? O2C C2C C3C 127.1(4) . . ? O2C2 C2C C3C 112.1(4) . . ? O2C C2C C1C 119.8(4) . . ? O2C2 C2C C1C 108.4(3) . . ? C3C C2C C1C 111.8(3) . . ? O2C C2C H2C 92.7 . . ? O2C2 C2C H2C 134.0 . . ? C3C C2C H2C 93.9 . . ? C1C C2C H2C 94.8 . . ? O5C C1C O4C 112.6(3) . . ? O5C C1C C2C 111.0(3) . . ? O4C C1C C2C 105.2(3) . . ? O5C C1C H1C 109.3 . . ? O4C C1C H1C 109.3 . . ? C2C C1C H1C 109.3 . . ? O5C C5C C6C 106.5(3) . . ? O5C C5C C4C 109.6(3) . . ? C6C C5C C4C 110.9(3) . . ? O5C C5C H5C 109.9 . . ? C6C C5C H5C 109.9 . . ? C4C C5C H5C 109.9 . . ? C5C C6C S1C 108.5(3) . . ? C5C C6C H6C4 110.0 . . ? S1C C6C H6C4 110.0 . . ? C5C C6C H6C3 110.0 . . ? S1C C6C H6C3 110.0 . . ? H6C4 C6C H6C3 108.4 . . ? C1C O5C C5C 113.4(3) . . ? C3C O3C H3C1 109.4 . . ? C2C O2C H2C1 109.2 . . ? C2C O2C2 H2C2 109.5 . . ? C1C O4C C4D 119.9(3) . . ? O4C C4D C3D 105.7(3) . . ? O4C C4D C5D 108.9(3) . . ? C3D C4D C5D 112.2(3) . . ? O4C C4D H4D 110.0 . . ? C3D C4D H4D 110.0 . . ? C5D C4D H4D 110.0 . . ? O3D C3D O3D2 17.3(4) . . ? O3D C3D C4D 109.9(4) . . ? O3D2 C3D C4D 108.6(4) . . ? O3D C3D C2D 120.2(4) . . ? O3D2 C3D C2D 106.4(4) . . ? C4D C3D C2D 109.6(3) . . ? O3D C3D H3D 98.5 . . ? O3D2 C3D H3D 114.4 . . ? C4D C3D H3D 109.0 . . ? C2D C3D H3D 108.7 . . ? O2D C2D C1D 111.3(3) . . ? O2D C2D C3D 110.7(3) . . ? C1D C2D C3D 109.1(3) . . ? O2D C2D H2D 108.5 . . ? C1D C2D H2D 108.5 . . ? C3D C2D H2D 108.5 . . ? O4D C1D O5D 110.8(2) . . ? O4D C1D C2D 107.4(3) . . ? O5D C1D C2D 109.8(3) . . ? O4D C1D H1D 109.6 . . ? O5D C1D H1D 109.6 . . ? C2D C1D H1D 109.6 . . ? O5D C5D C6D 106.3(3) . . ? O5D C5D C4D 110.5(3) . . ? C6D C5D C4D 113.6(3) . . ? O5D C5D H5D 108.8 . . ? C6D C5D H5D 108.8 . . ? C4D C5D H5D 108.8 . . ? O6D C6D C5D 110.3(3) . . ? O6D C6D H6D1 109.6 . . ? C5D C6D H6D1 109.6 . . ? O6D C6D H6D2 109.6 . . ? C5D C6D H6D2 109.6 . . ? H6D1 C6D H6D2 108.1 . . ? C1D O5D C5D 113.6(2) . . ? C3D O3D H3D1 109.3 . . ? C3D O3D H3D2 106.3 . . ? H3D1 O3D H3D2 95.2 . . ? C3D O3D2 H3D1 143.4 . . ? C3D O3D2 H3D2 100.7 . . ? H3D1 O3D2 H3D2 115.2 . . ? C2D O2D H2D1 109.5 . . ? C1D O4D C4E 118.8(2) . . ? C6D O6D H6D 109.4 . . ? O4D C4E C3E 107.6(2) . . ? O4D C4E C5E 108.5(2) . . ? C3E C4E C5E 110.6(3) . . ? O4D C4E H4E 110.0 . . ? C3E C4E H4E 110.0 . . ? C5E C4E H4E 110.0 . . ? O3E C3E C4E 106.7(3) . . ? O3E C3E C2E 112.3(2) . . ? C4E C3E C2E 110.6(3) . . ? O3E C3E H3E 109.1 . . ? C4E C3E H3E 109.1 . . ? C2E C3E H3E 109.1 . . ? O2E C2E C1E 111.0(3) . . ? O2E C2E C3E 111.7(3) . . ? C1E C2E C3E 108.8(2) . . ? O2E C2E H2E 108.4 . . ? C1E C2E H2E 108.4 . . ? C3E C2E H2E 108.4 . . ? O4E C1E O5E 111.1(2) . . ? O4E C1E C2E 108.4(3) . . ? O5E C1E C2E 109.8(3) . . ? O4E C1E H1E 109.2 . . ? O5E C1E H1E 109.2 . . ? C2E C1E H1E 109.2 . . ? O5E C5E C6E 105.3(3) . . ? O5E C5E C4E 111.4(2) . . ? C6E C5E C4E 112.3(3) . . ? O5E C5E H5E 109.3 . . ? C6E C5E H5E 109.3 . . ? C4E C5E H5E 109.3 . . ? C5E C6E S1E 108.3(2) . . ? C5E C6E H6E1 110.0 . . ? S1E C6E H6E1 110.0 . . ? C5E C6E H6E2 110.0 . . ? S1E C6E H6E2 110.0 . . ? H6E1 C6E H6E2 108.4 . . ? C1E O5E C5E 113.6(2) . . ? C3E O3E H3E1 109.4 . . ? C2E O2E H2E1 109.5 . . ? C1E O4E C4F 118.3(2) . . ? O4E C4F C5F 108.6(2) . . ? O4E C4F C3F 106.7(3) . . ? C5F C4F C3F 112.4(3) . . ? O4E C4F H4F 109.7 . . ? C5F C4F H4F 109.7 . . ? C3F C4F H4F 109.7 . . ? O3F C3F C2F 111.2(3) . . ? O3F C3F C4F 108.3(3) . . ? C2F C3F C4F 109.5(3) . . ? O3F C3F H3F 109.3 . . ? C2F C3F H3F 109.3 . . ? C4F C3F H3F 109.3 . . ? O2F C2F C3F 111.3(3) . . ? O2F C2F C1F 110.0(3) . . ? C3F C2F C1F 109.7(3) . . ? O2F C2F H2F 108.6 . . ? C3F C2F H2F 108.6 . . ? C1F C2F H2F 108.6 . . ? O5F C1F O4F 111.1(3) . . ? O5F C1F C2F 110.3(3) . . ? O4F C1F C2F 105.7(3) . . ? O5F C1F H1F 109.9 . . ? O4F C1F H1F 109.9 . . ? C2F C1F H1F 109.9 . . ? O5F C5F C4F 111.5(3) . . ? O5F C5F C6F 106.9(3) . . ? C4F C5F C6F 112.1(3) . . ? O5F C5F H5F 108.8 . . ? C4F C5F H5F 108.8 . . ? C6F C5F H5F 108.8 . . ? O6F C6F C5F 111.6(3) . . ? O6F C6F H6F1 109.3 . . ? C5F C6F H6F1 109.3 . . ? O6F C6F H6F2 109.3 . . ? C5F C6F H6F2 109.3 . . ? H6F1 C6F H6F2 108.0 . . ? C1F O5F C5F 113.3(3) . . ? C3F O3F H3F1 109.4 . . ? C2F O2F H2F1 109.5 . . ? C1F O4F C4A 119.0(2) . . ? C6F O6F H6F 109.4 . . ? O4L C4G C3G 106.4(3) . . ? O4L C4G C5G 108.0(3) . . ? C3G C4G C5G 112.0(3) . . ? O4L C4G H4G 110.1 . . ? C3G C4G H4G 110.1 . . ? C5G C4G H4G 110.1 . . ? O3G C3G C4G 109.9(3) . . ? O3G C3G C2G 110.3(3) . . ? C4G C3G C2G 108.6(4) . . ? O3G C3G H3G 109.3 . . ? C4G C3G H3G 109.3 . . ? C2G C3G H3G 109.3 . . ? O2G C2G C1G 109.7(3) . . ? O2G C2G C3G 112.4(4) . . ? C1G C2G C3G 108.9(3) . . ? O2G C2G H2G 108.6 . . ? C1G C2G H2G 108.6 . . ? C3G C2G H2G 108.6 . . ? O5G C1G O4G 110.4(3) . . ? O5G C1G C2G 110.3(3) . . ? O4G C1G C2G 107.8(3) . . ? O5G C1G H1G 109.4 . . ? O4G C1G H1G 109.4 . . ? C2G C1G H1G 109.4 . . ? O5G C5G C6G 105.6(3) . . ? O5G C5G C4G 110.5(3) . . ? C6G C5G C4G 113.5(3) . . ? O5G C5G H5G 109.0 . . ? C6G C5G H5G 109.0 . . ? C4G C5G H5G 109.0 . . ? C5G C6G S2A 110.4(3) . . ? C5G C6G H6G1 109.6 . . ? S2A C6G H6G1 109.6 . . ? C5G C6G H6G2 109.6 . . ? S2A C6G H6G2 109.6 . . ? H6G1 C6G H6G2 108.1 . . ? C1G O5G C5G 112.5(3) . . ? C3G O3G H3G1 109.5 . . ? C2G O2G H2G1 109.4 . . ? C1G O4G C4H 118.6(3) . . ? O4G C4H C5H 109.1(3) . . ? O4G C4H C3H 104.8(3) . . ? C5H C4H C3H 111.4(3) . . ? O4G C4H H4H 110.5 . . ? C5H C4H H4H 110.5 . . ? C3H C4H H4H 110.5 . . ? O3H C3H C2H 111.9(3) . . ? O3H C3H C4H 110.1(3) . . ? C2H C3H C4H 108.1(3) . . ? O3H C3H H3H 108.9 . . ? C2H C3H H3H 108.9 . . ? C4H C3H H3H 108.9 . . ? O2H C2H C1H 106.7(3) . . ? O2H C2H C3H 112.1(3) . . ? C1H C2H C3H 108.0(3) . . ? O2H C2H H2H 109.9 . . ? C1H C2H H2H 109.9 . . ? C3H C2H H2H 109.9 . . ? O4H C1H O5H 111.0(2) . . ? O4H C1H C2H 106.9(3) . . ? O5H C1H C2H 110.3(3) . . ? O4H C1H H1H 109.5 . . ? O5H C1H H1H 109.5 . . ? C2H C1H H1H 109.5 . . ? O5H C5H C6H 107.7(3) . . ? O5H C5H C4H 110.2(3) . . ? C6H C5H C4H 113.5(3) . . ? O5H C5H H5H 108.5 . . ? C6H C5H H5H 108.5 . . ? C4H C5H H5H 108.5 . . ? O6H C6H C5H 109.7(3) . . ? O6H C6H H6H1 109.7 . . ? C5H C6H H6H1 109.7 . . ? O6H C6H H6H2 109.7 . . ? C5H C6H H6H2 109.7 . . ? H6H1 C6H H6H2 108.2 . . ? C1H O5H C5H 112.4(2) . . ? C3H O3H H3H1 109.5 . . ? C2H O2H H2H1 109.5 . . ? C1H O4H C4I 119.1(2) . . ? C6H O6H H6H 109.4 . . ? O4H C4I C3I 106.4(2) . . ? O4H C4I C5I 108.2(2) . . ? C3I C4I C5I 109.4(3) . . ? O4H C4I H4I 110.9 . . ? C3I C4I H4I 110.9 . . ? C5I C4I H4I 110.9 . . ? O3I C3I C4I 111.8(3) . . ? O3I C3I C2I 108.9(3) . . ? C4I C3I C2I 109.8(2) . . ? O3I C3I H3I 108.7 . . ? C4I C3I H3I 108.7 . . ? C2I C3I H3I 108.7 . . ? O2I C2I C1I 108.8(3) . . ? O2I C2I C3I 111.2(3) . . ? C1I C2I C3I 108.0(3) . . ? O2I C2I H2I 109.6 . . ? C1I C2I H2I 109.6 . . ? C3I C2I H2I 109.6 . . ? O4I C1I O5I 110.6(3) . . ? O4I C1I C2I 107.5(3) . . ? O5I C1I C2I 110.6(3) . . ? O4I C1I H1I 109.4 . . ? O5I C1I H1I 109.4 . . ? C2I C1I H1I 109.4 . . ? O5I C5I C6I 107.3(2) . . ? O5I C5I C4I 109.4(3) . . ? C6I C5I C4I 113.4(3) . . ? O5I C5I H5I 108.9 . . ? C6I C5I H5I 108.9 . . ? C4I C5I H5I 108.9 . . ? C5I C6I S2E 107.7(2) . . ? C5I C6I H6I1 110.2 . . ? S2E C6I H6I1 110.2 . . ? C5I C6I H6I2 110.2 . . ? S2E C6I H6I2 110.2 . . ? H6I1 C6I H6I2 108.5 . . ? C1I O5I C5I 112.6(2) . . ? C3I O3I H3I1 109.5 . . ? C2I O2I H2I1 109.5 . . ? C1I O4I C4J 120.7(3) . . ? O4I C4J C5J 109.5(3) . . ? O4I C4J C3J 105.7(3) . . ? C5J C4J C3J 111.0(3) . . ? O4I C4J H4J 110.2 . . ? C5J C4J H4J 110.2 . . ? C3J C4J H4J 110.2 . . ? O3J C3J C2J 109.3(3) . . ? O3J C3J C4J 111.2(3) . . ? C2J C3J C4J 110.5(3) . . ? O3J C3J H3J 108.6 . . ? C2J C3J H3J 108.6 . . ? C4J C3J H3J 108.6 . . ? O2J C2J C3J 111.2(3) . . ? O2J C2J C1J 108.0(3) . . ? C3J C2J C1J 110.8(3) . . ? O2J C2J H2J 108.9 . . ? C3J C2J H2J 108.9 . . ? C1J C2J H2J 108.9 . . ? O4J C1J O5J 111.2(3) . . ? O4J C1J C2J 108.4(3) . . ? O5J C1J C2J 108.9(3) . . ? O4J C1J H1J 109.4 . . ? O5J C1J H1J 109.4 . . ? C2J C1J H1J 109.4 . . ? O5J C5J C6J 106.3(3) . . ? O5J C5J C4J 110.6(3) . . ? C6J C5J C4J 113.0(3) . . ? O5J C5J H5J 108.9 . . ? C6J C5J H5J 108.9 . . ? C4J C5J H5J 108.9 . . ? O6J C6J C5J 112.9(3) . . ? O6J C6J H6J1 109.0 . . ? C5J C6J H6J1 109.0 . . ? O6J C6J H6J2 109.0 . . ? C5J C6J H6J2 109.0 . . ? H6J1 C6J H6J2 107.8 . . ? C1J O5J C5J 112.8(3) . . ? C3J O3J H3J1 109.5 . . ? C2J O2J H2J1 109.4 . . ? C4K O4J C1J 120.4(3) . . ? C6J O6J H6J 109.4 . . ? O4J C4K C3K 106.8(3) . . ? O4J C4K C5K 110.5(3) . . ? C3K C4K C5K 109.4(3) . . ? O4J C4K H4K 110.0 . . ? C3K C4K H4K 110.0 . . ? C5K C4K H4K 110.0 . . ? O3K C3K C2K 109.0(4) . . ? O3K C3K C4K 108.2(4) . . ? C2K C3K C4K 112.0(4) . . ? O3K C3K H3K 109.2 . . ? C2K C3K H3K 109.2 . . ? C4K C3K H3K 109.2 . . ? O2K C2K C3K 112.0(4) . . ? O2K C2K C1K 108.6(4) . . ? C3K C2K C1K 112.0(3) . . ? O2K C2K H2K 108.0 . . ? C3K C2K H2K 108.0 . . ? C1K C2K H2K 108.0 . . ? O5K C1K O4K 109.6(3) . . ? O5K C1K C2K 111.1(4) . . ? O4K C1K C2K 108.8(3) . . ? O5K C1K H1K 109.1 . . ? O4K C1K H1K 109.1 . . ? C2K C1K H1K 109.1 . . ? O5K C5K C6K 108.0(3) . . ? O5K C5K C4K 109.3(3) . . ? C6K C5K C4K 112.2(3) . . ? O5K C5K H5K 109.1 . . ? C6K C5K H5K 109.1 . . ? C4K C5K H5K 109.1 . . ? C5K C6K S2C 110.0(3) . . ? C5K C6K H6K1 109.7 . . ? S2C C6K H6K1 109.7 . . ? C5K C6K H6K2 109.7 . . ? S2C C6K H6K2 109.7 . . ? H6K1 C6K H6K2 108.2 . . ? C1K O5K C5K 113.6(3) . . ? C3K O3K H3K1 109.4 . . ? C2K O2K H2K1 109.5 . . ? C1K O4K C4L 119.8(3) . . ? O4K C4L C3L 105.1(3) . . ? O4K C4L C5L 109.3(3) . . ? C3L C4L C5L 114.3(3) . . ? O4K C4L H4L 109.3 . . ? C3L C4L H4L 109.3 . . ? C5L C4L H4L 109.3 . . ? O3L C3L C4L 107.2(3) . . ? O3L C3L C2L 111.5(3) . . ? C4L C3L C2L 111.8(3) . . ? O3L C3L H3L 108.8 . . ? C4L C3L H3L 108.8 . . ? C2L C3L H3L 108.8 . . ? O2L C2L C1L 107.4(4) . . ? O2L C2L C3L 113.7(4) . . ? C1L C2L C3L 108.4(3) . . ? O2L C2L H2L 109.1 . . ? C1L C2L H2L 109.1 . . ? C3L C2L H2L 109.1 . . ? O5L C1L O4L 111.4(3) . . ? O5L C1L C2L 109.9(3) . . ? O4L C1L C2L 107.7(3) . . ? O5L C1L H1L 109.2 . . ? O4L C1L H1L 109.2 . . ? C2L C1L H1L 109.2 . . ? O5L C5L C6L 106.8(3) . . ? O5L C5L C4L 110.8(3) . . ? C6L C5L C4L 115.9(3) . . ? O5L C5L H5L 107.7 . . ? C6L C5L H5L 107.7 . . ? C4L C5L H5L 107.7 . . ? O6L C6L C5L 114.6(4) . . ? O6L C6L H6L1 108.6 . . ? C5L C6L H6L1 108.6 . . ? O6L C6L H6L2 108.6 . . ? C5L C6L H6L2 108.6 . . ? H6L1 C6L H6L2 107.6 . . ? C1L O5L C5L 114.7(3) . . ? C3L O3L H3L1 109.5 . . ? C2L O2L H2L1 109.4 . . ? C1L O4L C4G 118.9(3) . . ? C6L O6L H6L 109.5 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.06 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.248 _refine_diff_density_min -1.103 _refine_diff_density_rms 0.069 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.165 0.396 0.011 296 48 ' ' 2 0.181 0.728 0.518 142 24 ' ' 3 0.173 0.778 0.036 8 6 ' ' 4 0.518 0.065 0.504 125 27 ' ' 5 0.437 0.013 0.011 12 11 ' ' 6 0.848 0.402 0.509 5 1 ' ' _platon_squeeze_details ; ; _vrf_PLAT420_8 ; ALERT_2_B D-H Without Acceptor RESPONSE: The hydrogen atoms on -OH moieties were calculated into position to maximized electron density on difference Fourier map and refined with idealized geometry as rotating along C-O bond. Some of their potentional partners in hydrogen bonds (mostly water molecules) were, however, removed by squeeze procedure, causing several alerts. ; _vrf_PLAT313_8 ; ALERT_2_C Oxygen with three covalent bonds (rare) O2C RESPONSE: Atoms O2C O2C2 represents two positions of disordered oxygen, therefore some of their distances are meaningless. ; _vrf_PLAT043_8 ; ALERT_1_A Check Reported Molecular Weight 2292.25 RESPONSE: The disordered solvents were removed from data using SQUEEZE procedure, but were retained in formula, moiety and other strings causing several alerts ; #===END