 
data_sucrose 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C12 H22 O11' 
_chemical_formula_weight          342.30 
 
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' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
 
_cell_length_a                    7.7110(2) 
_cell_length_b                    8.6597(2) 
_cell_length_c                    10.8032(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  102.9843(13) 
_cell_angle_gamma                 90.00 
_cell_volume                      702.94(3) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     90(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.15 
_exptl_crystal_size_min           0.12 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.617 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              364 
_exptl_absorpt_coefficient_mu     0.145 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.9716 
_exptl_absorpt_correction_T_max   0.9828 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       90(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   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             2720 
_diffrn_reflns_av_R_equivalents   0.0188 
_diffrn_reflns_av_sigmaI/netI     0.0330 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -9 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          1.93 
_diffrn_reflns_theta_max          27.45 
_reflns_number_total              1698 
_reflns_number_gt                 1557 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0270P)²+0.3217P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.024(4) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.1(10) 
_refine_ls_number_reflns          1698 
_refine_ls_number_parameters      217 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0371 
_refine_ls_R_factor_gt            0.0311 
_refine_ls_wR_factor_ref          0.0715 
_refine_ls_wR_factor_gt           0.0678 
_refine_ls_goodness_of_fit_ref    1.066 
_refine_ls_restrained_S_all       1.066 
_refine_ls_shift/su_max           0.000 
_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 
C1 C 0.7048(3) 0.3388(3) 0.1398(2) 0.0122(5) Uani 1 1 d . . . 
H1 H 0.7833 0.3301 0.2268 0.015 Uiso 1 1 calc R . . 
C2 C 0.8163(3) 0.3196(3) 0.0410(2) 0.0141(5) Uani 1 1 d . . . 
H2A H 0.9168 0.3935 0.0590 0.017 Uiso 1 1 calc R . . 
H2B H 0.8663 0.2139 0.0466 0.017 Uiso 1 1 calc R . . 
C3 C 0.5562(3) 0.2198(3) 0.1244(2) 0.0125(5) Uani 1 1 d . . . 
H3 H 0.4855 0.2207 0.0347 0.015 Uiso 1 1 calc R . . 
C4 C 0.4340(3) 0.2539(3) 0.2140(2) 0.0110(5) Uani 1 1 d . . . 
H4 H 0.5026 0.2467 0.3041 0.013 Uiso 1 1 calc R . . 
C5 C 0.3621(3) 0.4164(3) 0.1865(2) 0.0107(5) Uani 1 1 d . . . 
H5 H 0.2897 0.4198 0.0972 0.013 Uiso 1 1 calc R . . 
C6 C 0.5129(3) 0.5339(3) 0.1994(2) 0.0107(5) Uani 1 1 d . . . 
H6 H 0.4603 0.6374 0.1723 0.013 Uiso 1 1 calc R . . 
C7 C 0.6290(3) 0.6996(3) 0.3763(2) 0.0106(5) Uani 1 1 d . . . 
C8 C 0.8703(3) 0.8323(3) 0.3233(2) 0.0112(5) Uani 1 1 d . . . 
H8 H 0.8865 0.9421 0.3522 0.013 Uiso 1 1 calc R . . 
C9 C 0.9452(3) 0.7269(3) 0.4349(2) 0.0116(5) Uani 1 1 d . . . 
H9 H 0.9838 0.6265 0.4039 0.014 Uiso 1 1 calc R . . 
C10 C 0.7859(3) 0.7018(3) 0.4938(2) 0.0112(5) Uani 1 1 d . . . 
H10 H 0.7727 0.7963 0.5441 0.013 Uiso 1 1 calc R . . 
C11 C 0.9509(3) 0.8111(3) 0.2087(2) 0.0139(5) Uani 1 1 d . . . 
H11A H 0.8793 0.8697 0.1363 0.017 Uiso 1 1 calc R . . 
H11B H 1.0727 0.8547 0.2280 0.017 Uiso 1 1 calc R . . 
C12 C 0.4531(3) 0.7590(3) 0.3983(2) 0.0118(5) Uani 1 1 d . . . 
H12A H 0.4724 0.8595 0.4429 0.014 Uiso 1 1 calc R . . 
H12B H 0.3693 0.7754 0.3155 0.014 Uiso 1 1 calc R . . 
O1 O 0.6312(2) 0.4936(2) 0.12163(15) 0.0113(4) Uani 1 1 d . . . 
O2 O 0.7126(2) 0.3456(2) -0.08387(15) 0.0157(4) Uani 1 1 d . . . 
H2 H 0.7191 0.4391 -0.1030 0.024 Uiso 1 1 calc R . . 
O3 O 0.6446(2) 0.0758(2) 0.15071(18) 0.0177(4) Uani 1 1 d . . . 
H3A H 0.5690 0.0052 0.1472 0.027 Uiso 1 1 calc R . . 
O4 O 0.2945(2) 0.1414(2) 0.19118(16) 0.0165(4) Uani 1 1 d . . . 
H4A H 0.2582 0.1272 0.2580 0.025 Uiso 1 1 calc R . . 
O5 O 0.2492(2) 0.4560(2) 0.27066(15) 0.0130(4) Uani 1 1 d . . . 
H5A H 0.1638 0.5100 0.2316 0.020 Uiso 1 1 calc R . . 
O6 O 0.6083(2) 0.54347(19) 0.32926(14) 0.0101(4) Uani 1 1 d . . . 
O7 O 0.68087(19) 0.7979(2) 0.28760(14) 0.0116(4) Uani 1 1 d . . . 
O8 O 1.0908(2) 0.7980(2) 0.52152(15) 0.0142(4) Uani 1 1 d . . . 
H8A H 1.1864 0.7558 0.5151 0.021 Uiso 1 1 calc R . . 
O9 O 0.7977(2) 0.5736(2) 0.57596(15) 0.0127(4) Uani 1 1 d . . . 
H9A H 0.8178 0.4935 0.5377 0.019 Uiso 1 1 calc R . . 
O10 O 0.9590(2) 0.6527(2) 0.17231(16) 0.0151(4) Uani 1 1 d . . . 
H10A H 0.8559 0.6153 0.1548 0.023 Uiso 1 1 calc R . . 
O11 O 0.3774(2) 0.6522(2) 0.47225(15) 0.0133(4) Uani 1 1 d . . . 
H11 H 0.3447 0.5723 0.4292 0.020 Uiso 1 1 calc R . . 
 
 
_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 
C1 O1 1.451(3) . ? 
C1 C2 1.522(3) . ? 
C1 C3 1.522(3) . ? 
C1 H1 1.0000 . ? 
C2 O2 1.423(3) . ? 
C2 H2A 0.9900 . ? 
C2 H2B 0.9900 . ? 
C3 O3 1.419(3) . ? 
C3 C4 1.524(3) . ? 
C3 H3 1.0000 . ? 
C4 O4 1.431(3) . ? 
C4 C5 1.517(3) . ? 
C4 H4 1.0000 . ? 
C5 O5 1.435(3) . ? 
C5 C6 1.528(3) . ? 
C5 H5 1.0000 . ? 
C6 O1 1.416(3) . ? 
C6 O6 1.433(3) . ? 
C6 H6 1.0000 . ? 
C7 O7 1.406(3) . ? 
C7 O6 1.440(3) . ? 
C7 C12 1.518(3) . ? 
C7 C10 1.544(3) . ? 
C8 O7 1.455(3) . ? 
C8 C11 1.516(3) . ? 
C8 C9 1.519(3) . ? 
C8 H8 1.0000 . ? 
C9 O8 1.429(3) . ? 
C9 C10 1.521(3) . ? 
C9 H9 1.0000 . ? 
C10 O9 1.411(3) . ? 
C10 H10 1.0000 . ? 
C11 O10 1.432(3) . ? 
C11 H11A 0.9900 . ? 
C11 H11B 0.9900 . ? 
C12 O11 1.430(3) . ? 
C12 H12A 0.9900 . ? 
C12 H12B 0.9900 . ? 
O2 H2 0.8400 . ? 
O3 H3A 0.8400 . ? 
O4 H4A 0.8400 . ? 
O5 H5A 0.8400 . ? 
O8 H8A 0.8400 . ? 
O9 H9A 0.8400 . ? 
O10 H10A 0.8400 . ? 
O11 H11 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 
O1 C1 C2 105.76(19) . . ? 
O1 C1 C3 110.40(18) . . ? 
C2 C1 C3 112.3(2) . . ? 
O1 C1 H1 109.4 . . ? 
C2 C1 H1 109.4 . . ? 
C3 C1 H1 109.4 . . ? 
O2 C2 C1 111.21(18) . . ? 
O2 C2 H2A 109.4 . . ? 
C1 C2 H2A 109.4 . . ? 
O2 C2 H2B 109.4 . . ? 
C1 C2 H2B 109.4 . . ? 
H2A C2 H2B 108.0 . . ? 
O3 C3 C4 112.4(2) . . ? 
O3 C3 C1 104.91(18) . . ? 
C4 C3 C1 111.0(2) . . ? 
O3 C3 H3 109.5 . . ? 
C4 C3 H3 109.5 . . ? 
C1 C3 H3 109.5 . . ? 
O4 C4 C5 111.76(18) . . ? 
O4 C4 C3 107.87(19) . . ? 
C5 C4 C3 107.78(19) . . ? 
O4 C4 H4 109.8 . . ? 
C5 C4 H4 109.8 . . ? 
C3 C4 H4 109.8 . . ? 
O5 C5 C4 110.13(19) . . ? 
O5 C5 C6 109.90(19) . . ? 
C4 C5 C6 111.30(18) . . ? 
O5 C5 H5 108.5 . . ? 
C4 C5 H5 108.5 . . ? 
C6 C5 H5 108.5 . . ? 
O1 C6 O6 109.75(17) . . ? 
O1 C6 C5 111.09(19) . . ? 
O6 C6 C5 109.92(18) . . ? 
O1 C6 H6 108.7 . . ? 
O6 C6 H6 108.7 . . ? 
C5 C6 H6 108.7 . . ? 
O7 C7 O6 110.73(17) . . ? 
O7 C7 C12 107.59(18) . . ? 
O6 C7 C12 109.93(18) . . ? 
O7 C7 C10 105.22(18) . . ? 
O6 C7 C10 107.85(19) . . ? 
C12 C7 C10 115.43(19) . . ? 
O7 C8 C11 109.27(18) . . ? 
O7 C8 C9 105.53(18) . . ? 
C11 C8 C9 115.0(2) . . ? 
O7 C8 H8 109.0 . . ? 
C11 C8 H8 109.0 . . ? 
C9 C8 H8 109.0 . . ? 
O8 C9 C8 111.3(2) . . ? 
O8 C9 C10 112.13(19) . . ? 
C8 C9 C10 102.63(18) . . ? 
O8 C9 H9 110.2 . . ? 
C8 C9 H9 110.2 . . ? 
C10 C9 H9 110.2 . . ? 
O9 C10 C9 115.53(19) . . ? 
O9 C10 C7 115.79(19) . . ? 
C9 C10 C7 102.43(18) . . ? 
O9 C10 H10 107.5 . . ? 
C9 C10 H10 107.5 . . ? 
C7 C10 H10 107.5 . . ? 
O10 C11 C8 113.0(2) . . ? 
O10 C11 H11A 109.0 . . ? 
C8 C11 H11A 109.0 . . ? 
O10 C11 H11B 109.0 . . ? 
C8 C11 H11B 109.0 . . ? 
H11A C11 H11B 107.8 . . ? 
O11 C12 C7 111.1(2) . . ? 
O11 C12 H12A 109.4 . . ? 
C7 C12 H12A 109.4 . . ? 
O11 C12 H12B 109.4 . . ? 
C7 C12 H12B 109.4 . . ? 
H12A C12 H12B 108.0 . . ? 
C6 O1 C1 115.61(18) . . ? 
C2 O2 H2 109.5 . . ? 
C3 O3 H3A 109.5 . . ? 
C4 O4 H4A 109.5 . . ? 
C5 O5 H5A 109.5 . . ? 
C6 O6 C7 113.07(17) . . ? 
C7 O7 C8 111.43(16) . . ? 
C9 O8 H8A 109.5 . . ? 
C10 O9 H9A 109.5 . . ? 
C11 O10 H10A 109.5 . . ? 
C12 O11 H11 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 
O1 C1 C2 O2 -56.8(2) . . . . ? 
C3 C1 C2 O2 63.7(3) . . . . ? 
O1 C1 C3 O3 -177.06(18) . . . . ? 
C2 C1 C3 O3 65.2(2) . . . . ? 
O1 C1 C3 C4 -55.4(2) . . . . ? 
C2 C1 C3 C4 -173.2(2) . . . . ? 
O3 C3 C4 O4 -65.0(2) . . . . ? 
C1 C3 C4 O4 177.90(19) . . . . ? 
O3 C3 C4 C5 174.20(18) . . . . ? 
C1 C3 C4 C5 57.1(2) . . . . ? 
O4 C4 C5 O5 63.1(2) . . . . ? 
C3 C4 C5 O5 -178.57(18) . . . . ? 
O4 C4 C5 C6 -174.78(18) . . . . ? 
C3 C4 C5 C6 -56.4(2) . . . . ? 
O5 C5 C6 O1 177.27(17) . . . . ? 
C4 C5 C6 O1 55.0(2) . . . . ? 
O5 C5 C6 O6 55.6(2) . . . . ? 
C4 C5 C6 O6 -66.7(2) . . . . ? 
O7 C8 C9 O8 -147.62(18) . . . . ? 
C11 C8 C9 O8 91.9(2) . . . . ? 
O7 C8 C9 C10 -27.5(2) . . . . ? 
C11 C8 C9 C10 -148.0(2) . . . . ? 
O8 C9 C10 O9 -78.5(3) . . . . ? 
C8 C9 C10 O9 161.89(19) . . . . ? 
O8 C9 C10 C7 154.6(2) . . . . ? 
C8 C9 C10 C7 35.1(2) . . . . ? 
O7 C7 C10 O9 -157.56(18) . . . . ? 
O6 C7 C10 O9 -39.3(3) . . . . ? 
C12 C7 C10 O9 84.0(3) . . . . ? 
O7 C7 C10 C9 -30.9(2) . . . . ? 
O6 C7 C10 C9 87.3(2) . . . . ? 
C12 C7 C10 C9 -149.4(2) . . . . ? 
O7 C8 C11 O10 -70.2(2) . . . . ? 
C9 C8 C11 O10 48.2(3) . . . . ? 
O7 C7 C12 O11 171.04(17) . . . . ? 
O6 C7 C12 O11 50.4(2) . . . . ? 
C10 C7 C12 O11 -71.9(3) . . . . ? 
O6 C6 O1 C1 67.5(2) . . . . ? 
C5 C6 O1 C1 -54.2(2) . . . . ? 
C2 C1 O1 C6 176.40(17) . . . . ? 
C3 C1 O1 C6 54.7(2) . . . . ? 
O1 C6 O6 C7 108.4(2) . . . . ? 
C5 C6 O6 C7 -129.1(2) . . . . ? 
O7 C7 O6 C6 -44.9(2) . . . . ? 
C12 C7 O6 C6 73.8(2) . . . . ? 
C10 C7 O6 C6 -159.54(17) . . . . ? 
O6 C7 O7 C8 -102.0(2) . . . . ? 
C12 C7 O7 C8 137.82(19) . . . . ? 
C10 C7 O7 C8 14.2(2) . . . . ? 
C11 C8 O7 C7 132.6(2) . . . . ? 
C9 C8 O7 C7 8.4(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 
O2 H2 O4  0.84 1.99 2.807(3) 165.6 2_655 
O3 H3A O7  0.84 2.38 2.805(2) 111.8 1_545 
O3 H3A O2  0.84 2.53 3.345(3) 162.4 2_645 
O4 H4A O9  0.84 1.99 2.825(2) 171.7 2_646 
O5 H5A O10  0.84 1.99 2.823(2) 168.9 1_455 
O8 H8A O11  0.84 1.87 2.700(2) 170.0 1_655 
O9 H9A O8  0.84 1.99 2.820(3) 167.8 2_746 
O10 H10A O1  0.84 1.99 2.823(2) 170.5 . 
O11 H11 O5  0.84 1.98 2.764(2) 154.7 . 
 
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              27.45 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    0.250 
_refine_diff_density_min   -0.232 
_refine_diff_density_rms    0.050 
