 
data_cu_xci1_0m 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C21 H32 O6'  
_chemical_formula_sum 
 'C21 H32 O6' 
_chemical_formula_weight          380.47 
_chemical_absolute_configuration  ad 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 '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'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting           'Orthorhombic'
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 'x+1/2, -y+1/2, -z' 
 '-x, y+1/2, -z+1/2' 
 '-x+1/2, -y, z+1/2' 
 
_cell_length_a                    7.8764(7) 
_cell_length_b                    8.2662(7) 
_cell_length_c                    31.176(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      2029.8(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     9871
_cell_measurement_theta_min       2.83
_cell_measurement_theta_max       69.03

_exptl_crystal_description       'block'
_exptl_crystal_colour            'colourless'
_exptl_crystal_size_max           0.77 
_exptl_crystal_size_mid           0.68 
_exptl_crystal_size_min           0.19 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.245 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              824 
_exptl_absorpt_coefficient_mu     0.736 
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.6012 
_exptl_absorpt_correction_T_max   0.8729 
_exptl_absorpt_process_details    'sadabs'  
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             17758 
_diffrn_reflns_av_R_equivalents   0.0543 
_diffrn_reflns_av_sigmaI/netI     0.0359 
_diffrn_reflns_limit_h_min        -8 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -9 
_diffrn_reflns_limit_k_max        9 
_diffrn_reflns_limit_l_min        -36 
_diffrn_reflns_limit_l_max        34 
_diffrn_reflns_theta_min          2.83 
_diffrn_reflns_theta_max          69.24 
_reflns_number_total              3711 
_reflns_number_gt                 3700 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection      'Bruker APEX2'
_computing_cell_refinement      'Bruker SAINT'
_computing_data_reduction       'Bruker SAINT' 
_computing_structure_solution   'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics   'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
 
_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)+(0.0507P)²+0.6017P] where P=(Fo²+2Fc²)/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    0.11(17) 
_refine_ls_number_reflns          3711 
_refine_ls_number_parameters      250 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0398 
_refine_ls_R_factor_gt            0.0397 
_refine_ls_wR_factor_ref          0.1012 
_refine_ls_wR_factor_gt           0.1010 
_refine_ls_goodness_of_fit_ref    1.120 
_refine_ls_restrained_S_all       1.120 
_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 
O21 O 1.45989(16) 0.52996(15) 0.04054(4) 0.0269(3) Uani 1 1 d . . . 
O3 O 0.47585(15) 0.87763(15) 0.18542(4) 0.0251(3) Uani 1 1 d . . . 
H3 H 0.4309 0.9288 0.2057 0.038 Uiso 1 1 calc R . . 
O15 O 1.5274(2) 1.04208(16) 0.01827(5) 0.0399(4) Uani 1 1 d . . . 
O16 O 1.45246(18) 0.78355(15) 0.00799(4) 0.0290(3) Uani 1 1 d . . . 
O4 O 0.61091(18) 0.60995(17) 0.25503(4) 0.0349(3) Uani 1 1 d . . . 
O12 O 1.18385(16) 0.76584(16) 0.14284(4) 0.0283(3) Uani 1 1 d . . . 
H12 H 1.2758 0.7983 0.1535 0.042 Uiso 1 1 calc R . . 
C21 C 1.4888(3) 0.4304(3) 0.00355(7) 0.0370(5) Uani 1 1 d . . . 
H21A H 1.3798 0.4038 -0.0099 0.056 Uiso 1 1 calc R . . 
H21B H 1.5461 0.3305 0.0123 0.056 Uiso 1 1 calc R . . 
H21C H 1.5600 0.4890 -0.0170 0.056 Uiso 1 1 calc R . . 
C16 C 1.3587(2) 0.6618(2) 0.03183(5) 0.0233(4) Uani 1 1 d . . . 
H16 H 1.2560 0.6274 0.0153 0.028 Uiso 1 1 calc R . . 
C13 C 1.3066(2) 0.7460(2) 0.07258(5) 0.0212(3) Uani 1 1 d . . . 
C12 C 1.2182(2) 0.6590(2) 0.10840(5) 0.0220(3) Uani 1 1 d . . . 
H12A H 1.2947 0.5712 0.1191 0.026 Uiso 1 1 calc R . . 
C11 C 1.0541(2) 0.5811(2) 0.09167(5) 0.0212(3) Uani 1 1 d . . . 
H11A H 1.0847 0.5123 0.0669 0.025 Uiso 1 1 calc R . . 
H11B H 0.9807 0.6690 0.0807 0.025 Uiso 1 1 calc R . . 
C9 C 0.9454(2) 0.4765(2) 0.12285(5) 0.0202(3) Uani 1 1 d . . . 
C10 C 0.83834(19) 0.5952(2) 0.15169(5) 0.0190(3) Uani 1 1 d . . . 
H10 H 0.9231 0.6727 0.1639 0.023 Uiso 1 1 calc R . . 
C1 C 0.7135(2) 0.7014(2) 0.12581(5) 0.0199(3) Uani 1 1 d . . . 
H1A H 0.7410 0.6923 0.0949 0.024 Uiso 1 1 calc R . . 
H1B H 0.5968 0.6600 0.1300 0.024 Uiso 1 1 calc R . . 
C2 C 0.7192(2) 0.8798(2) 0.13885(5) 0.0231(3) Uani 1 1 d . . . 
H2A H 0.8380 0.9181 0.1368 0.028 Uiso 1 1 calc R . . 
H2B H 0.6511 0.9429 0.1181 0.028 Uiso 1 1 calc R . . 
C3 C 0.6539(2) 0.9148(2) 0.18361(5) 0.0220(3) Uani 1 1 d . . . 
H3A H 0.6672 1.0334 0.1889 0.026 Uiso 1 1 calc R . . 
C15 C 1.4531(2) 0.9243(2) 0.03088(6) 0.0285(4) Uani 1 1 d . . . 
C14 C 1.3567(2) 0.8989(2) 0.07060(6) 0.0248(4) Uani 1 1 d . . . 
H14 H 1.3338 0.9794 0.0916 0.030 Uiso 1 1 calc R . . 
C18 C 0.7467(2) 0.8245(2) 0.21971(5) 0.0234(4) Uani 1 1 d . . . 
H18A H 0.8705 0.8298 0.2143 0.028 Uiso 1 1 calc R . . 
H18B H 0.7240 0.8801 0.2472 0.028 Uiso 1 1 calc R . . 
C4 C 0.6946(2) 0.6484(2) 0.22383(5) 0.0239(4) Uani 1 1 d . . . 
C5 C 0.7498(2) 0.5184(2) 0.19146(5) 0.0219(3) Uani 1 1 d . . . 
C6 C 0.8806(2) 0.4162(2) 0.21663(6) 0.0245(4) Uani 1 1 d . . . 
H6A H 0.9674 0.4888 0.2292 0.029 Uiso 1 1 calc R . . 
H6B H 0.8224 0.3600 0.2405 0.029 Uiso 1 1 calc R . . 
C7 C 0.9677(2) 0.2916(2) 0.18817(5) 0.0247(4) Uani 1 1 d . . . 
H7A H 0.8815 0.2174 0.1760 0.030 Uiso 1 1 calc R . . 
H7B H 1.0475 0.2265 0.2056 0.030 Uiso 1 1 calc R . . 
C8 C 1.0644(2) 0.3739(2) 0.15178(5) 0.0227(4) Uani 1 1 d . . . 
H8 H 1.1471 0.4502 0.1653 0.027 Uiso 1 1 calc R . . 
C17 C 1.1685(2) 0.2473(2) 0.12715(6) 0.0292(4) Uani 1 1 d . . . 
H17A H 1.2517 0.1978 0.1465 0.044 Uiso 1 1 calc R . . 
H17B H 1.2279 0.2998 0.1033 0.044 Uiso 1 1 calc R . . 
H17C H 1.0925 0.1636 0.1159 0.044 Uiso 1 1 calc R . . 
C19 C 0.5908(2) 0.4154(2) 0.18165(6) 0.0273(4) Uani 1 1 d . . . 
H19A H 0.5592 0.3533 0.2072 0.041 Uiso 1 1 calc R . . 
H19B H 0.6156 0.3409 0.1580 0.041 Uiso 1 1 calc R . . 
H19C H 0.4967 0.4866 0.1735 0.041 Uiso 1 1 calc R . . 
C20 C 0.8335(2) 0.3675(2) 0.09418(5) 0.0257(4) Uani 1 1 d . . . 
H20A H 0.9033 0.3197 0.0714 0.038 Uiso 1 1 calc R . . 
H20B H 0.7428 0.4324 0.0813 0.038 Uiso 1 1 calc R . . 
H20C H 0.7835 0.2811 0.1116 0.038 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 
O21 C16 1.377(2) . ? 
O21 C21 1.435(2) . ? 
O3 C3 1.4371(19) . ? 
O3 H3 0.8400 . ? 
O15 C15 1.202(2) . ? 
O16 C15 1.365(2) . ? 
O16 C16 1.453(2) . ? 
O4 C4 1.217(2) . ? 
O12 C12 1.416(2) . ? 
O12 H12 0.8400 . ? 
C21 H21A 0.9800 . ? 
C21 H21B 0.9800 . ? 
C21 H21C 0.9800 . ? 
C16 C13 1.505(2) . ? 
C16 H16 1.0000 . ? 
C13 C14 1.326(3) . ? 
C13 C12 1.500(2) . ? 
C12 C11 1.535(2) . ? 
C12 H12A 1.0000 . ? 
C11 C9 1.557(2) . ? 
C11 H11A 0.9900 . ? 
C11 H11B 0.9900 . ? 
C9 C20 1.546(2) . ? 
C9 C8 1.553(2) . ? 
C9 C10 1.575(2) . ? 
C10 C1 1.545(2) . ? 
C10 C5 1.558(2) . ? 
C10 H10 1.0000 . ? 
C1 C2 1.530(2) . ? 
C1 H1A 0.9900 . ? 
C1 H1B 0.9900 . ? 
C2 C3 1.515(2) . ? 
C2 H2A 0.9900 . ? 
C2 H2B 0.9900 . ? 
C3 C18 1.535(2) . ? 
C3 H3A 1.0000 . ? 
C15 C14 1.468(2) . ? 
C14 H14 0.9500 . ? 
C18 C4 1.518(3) . ? 
C18 H18A 0.9900 . ? 
C18 H18B 0.9900 . ? 
C4 C5 1.537(2) . ? 
C5 C19 1.545(2) . ? 
C5 C6 1.546(2) . ? 
C6 C7 1.523(2) . ? 
C6 H6A 0.9900 . ? 
C6 H6B 0.9900 . ? 
C7 C8 1.527(2) . ? 
C7 H7A 0.9900 . ? 
C7 H7B 0.9900 . ? 
C8 C17 1.535(2) . ? 
C8 H8 1.0000 . ? 
C17 H17A 0.9800 . ? 
C17 H17B 0.9800 . ? 
C17 H17C 0.9800 . ? 
C19 H19A 0.9800 . ? 
C19 H19B 0.9800 . ? 
C19 H19C 0.9800 . ? 
C20 H20A 0.9800 . ? 
C20 H20B 0.9800 . ? 
C20 H20C 0.9800 . ? 
 
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 
C16 O21 C21 112.77(14) . . ? 
C3 O3 H3 109.5 . . ? 
C15 O16 C16 108.96(13) . . ? 
C12 O12 H12 109.5 . . ? 
O21 C21 H21A 109.5 . . ? 
O21 C21 H21B 109.5 . . ? 
H21A C21 H21B 109.5 . . ? 
O21 C21 H21C 109.5 . . ? 
H21A C21 H21C 109.5 . . ? 
H21B C21 H21C 109.5 . . ? 
O21 C16 O16 110.79(14) . . ? 
O21 C16 C13 110.93(14) . . ? 
O16 C16 C13 104.49(13) . . ? 
O21 C16 H16 110.2 . . ? 
O16 C16 H16 110.2 . . ? 
C13 C16 H16 110.2 . . ? 
C14 C13 C12 129.04(16) . . ? 
C14 C13 C16 108.67(15) . . ? 
C12 C13 C16 122.25(15) . . ? 
O12 C12 C13 110.75(14) . . ? 
O12 C12 C11 110.99(13) . . ? 
C13 C12 C11 109.79(13) . . ? 
O12 C12 H12A 108.4 . . ? 
C13 C12 H12A 108.4 . . ? 
C11 C12 H12A 108.4 . . ? 
C12 C11 C9 118.91(13) . . ? 
C12 C11 H11A 107.6 . . ? 
C9 C11 H11A 107.6 . . ? 
C12 C11 H11B 107.6 . . ? 
C9 C11 H11B 107.6 . . ? 
H11A C11 H11B 107.0 . . ? 
C20 C9 C8 111.18(14) . . ? 
C20 C9 C11 106.05(13) . . ? 
C8 C9 C11 109.50(13) . . ? 
C20 C9 C10 112.84(13) . . ? 
C8 C9 C10 109.38(13) . . ? 
C11 C9 C10 107.76(13) . . ? 
C1 C10 C5 111.25(13) . . ? 
C1 C10 C9 113.34(13) . . ? 
C5 C10 C9 116.11(13) . . ? 
C1 C10 H10 105.0 . . ? 
C5 C10 H10 105.0 . . ? 
C9 C10 H10 105.0 . . ? 
C2 C1 C10 112.98(13) . . ? 
C2 C1 H1A 109.0 . . ? 
C10 C1 H1A 109.0 . . ? 
C2 C1 H1B 109.0 . . ? 
C10 C1 H1B 109.0 . . ? 
H1A C1 H1B 107.8 . . ? 
C3 C2 C1 114.77(13) . . ? 
C3 C2 H2A 108.6 . . ? 
C1 C2 H2A 108.6 . . ? 
C3 C2 H2B 108.6 . . ? 
C1 C2 H2B 108.6 . . ? 
H2A C2 H2B 107.6 . . ? 
O3 C3 C2 109.04(13) . . ? 
O3 C3 C18 109.38(13) . . ? 
C2 C3 C18 114.88(14) . . ? 
O3 C3 H3A 107.8 . . ? 
C2 C3 H3A 107.8 . . ? 
C18 C3 H3A 107.8 . . ? 
O15 C15 O16 121.39(16) . . ? 
O15 C15 C14 130.09(18) . . ? 
O16 C15 C14 108.49(15) . . ? 
C13 C14 C15 109.25(16) . . ? 
C13 C14 H14 125.4 . . ? 
C15 C14 H14 125.4 . . ? 
C4 C18 C3 113.56(14) . . ? 
C4 C18 H18A 108.9 . . ? 
C3 C18 H18A 108.9 . . ? 
C4 C18 H18B 108.9 . . ? 
C3 C18 H18B 108.9 . . ? 
H18A C18 H18B 107.7 . . ? 
O4 C4 C18 117.69(16) . . ? 
O4 C4 C5 119.67(16) . . ? 
C18 C4 C5 122.58(14) . . ? 
C4 C5 C19 106.61(13) . . ? 
C4 C5 C6 103.72(13) . . ? 
C19 C5 C6 109.84(14) . . ? 
C4 C5 C10 111.35(14) . . ? 
C19 C5 C10 115.47(14) . . ? 
C6 C5 C10 109.18(13) . . ? 
C7 C6 C5 111.96(14) . . ? 
C7 C6 H6A 109.2 . . ? 
C5 C6 H6A 109.2 . . ? 
C7 C6 H6B 109.2 . . ? 
C5 C6 H6B 109.2 . . ? 
H6A C6 H6B 107.9 . . ? 
C6 C7 C8 110.87(14) . . ? 
C6 C7 H7A 109.5 . . ? 
C8 C7 H7A 109.5 . . ? 
C6 C7 H7B 109.5 . . ? 
C8 C7 H7B 109.5 . . ? 
H7A C7 H7B 108.1 . . ? 
C7 C8 C17 109.56(15) . . ? 
C7 C8 C9 111.94(13) . . ? 
C17 C8 C9 113.84(14) . . ? 
C7 C8 H8 107.0 . . ? 
C17 C8 H8 107.0 . . ? 
C9 C8 H8 107.0 . . ? 
C8 C17 H17A 109.5 . . ? 
C8 C17 H17B 109.5 . . ? 
H17A C17 H17B 109.5 . . ? 
C8 C17 H17C 109.5 . . ? 
H17A C17 H17C 109.5 . . ? 
H17B C17 H17C 109.5 . . ? 
C5 C19 H19A 109.5 . . ? 
C5 C19 H19B 109.5 . . ? 
H19A C19 H19B 109.5 . . ? 
C5 C19 H19C 109.5 . . ? 
H19A C19 H19C 109.5 . . ? 
H19B C19 H19C 109.5 . . ? 
C9 C20 H20A 109.5 . . ? 
C9 C20 H20B 109.5 . . ? 
H20A C20 H20B 109.5 . . ? 
C9 C20 H20C 109.5 . . ? 
H20A C20 H20C 109.5 . . ? 
H20B C20 H20C 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 
C21 O21 C16 O16 -74.39(18) . . . . ? 
C21 O21 C16 C13 170.03(15) . . . . ? 
C15 O16 C16 O21 -120.92(16) . . . . ? 
C15 O16 C16 C13 -1.40(18) . . . . ? 
O21 C16 C13 C14 122.65(16) . . . . ? 
O16 C16 C13 C14 3.22(19) . . . . ? 
O21 C16 C13 C12 -55.4(2) . . . . ? 
O16 C16 C13 C12 -174.86(14) . . . . ? 
C14 C13 C12 O12 2.3(2) . . . . ? 
C16 C13 C12 O12 179.93(15) . . . . ? 
C14 C13 C12 C11 125.19(19) . . . . ? 
C16 C13 C12 C11 -57.2(2) . . . . ? 
O12 C12 C11 C9 -60.28(19) . . . . ? 
C13 C12 C11 C9 176.95(14) . . . . ? 
C12 C11 C9 C20 -159.42(14) . . . . ? 
C12 C11 C9 C8 -39.38(19) . . . . ? 
C12 C11 C9 C10 79.50(17) . . . . ? 
C20 C9 C10 C1 -54.86(18) . . . . ? 
C8 C9 C10 C1 -179.17(13) . . . . ? 
C11 C9 C10 C1 61.87(16) . . . . ? 
C20 C9 C10 C5 75.76(17) . . . . ? 
C8 C9 C10 C5 -48.55(17) . . . . ? 
C11 C9 C10 C5 -167.51(13) . . . . ? 
C5 C10 C1 C2 93.54(16) . . . . ? 
C9 C10 C1 C2 -133.45(14) . . . . ? 
C10 C1 C2 C3 -67.49(18) . . . . ? 
C1 C2 C3 O3 -65.15(18) . . . . ? 
C1 C2 C3 C18 58.02(19) . . . . ? 
C16 O16 C15 O15 177.76(18) . . . . ? 
C16 O16 C15 C14 -0.7(2) . . . . ? 
C12 C13 C14 C15 174.19(16) . . . . ? 
C16 C13 C14 C15 -3.7(2) . . . . ? 
O15 C15 C14 C13 -175.4(2) . . . . ? 
O16 C15 C14 C13 2.9(2) . . . . ? 
O3 C3 C18 C4 45.61(18) . . . . ? 
C2 C3 C18 C4 -77.38(17) . . . . ? 
C3 C18 C4 O4 -109.35(18) . . . . ? 
C3 C18 C4 C5 73.31(19) . . . . ? 
O4 C4 C5 C19 47.1(2) . . . . ? 
C18 C4 C5 C19 -135.60(16) . . . . ? 
O4 C4 C5 C6 -68.83(19) . . . . ? 
C18 C4 C5 C6 108.45(17) . . . . ? 
O4 C4 C5 C10 173.87(15) . . . . ? 
C18 C4 C5 C10 -8.8(2) . . . . ? 
C1 C10 C5 C4 -65.03(17) . . . . ? 
C9 C10 C5 C4 163.36(13) . . . . ? 
C1 C10 C5 C19 56.72(18) . . . . ? 
C9 C10 C5 C19 -74.89(18) . . . . ? 
C1 C10 C5 C6 -178.96(13) . . . . ? 
C9 C10 C5 C6 49.43(18) . . . . ? 
C4 C5 C6 C7 -173.01(14) . . . . ? 
C19 C5 C6 C7 73.35(18) . . . . ? 
C10 C5 C6 C7 -54.21(18) . . . . ? 
C5 C6 C7 C8 60.91(18) . . . . ? 
C6 C7 C8 C17 172.96(14) . . . . ? 
C6 C7 C8 C9 -59.77(18) . . . . ? 
C20 C9 C8 C7 -73.21(17) . . . . ? 
C11 C9 C8 C7 169.94(14) . . . . ? 
C10 C9 C8 C7 52.06(17) . . . . ? 
C20 C9 C8 C17 51.73(18) . . . . ? 
C11 C9 C8 C17 -65.12(17) . . . . ? 
C10 C9 C8 C17 177.00(13) . . . . ? 
 
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 
O3 H3 O4  0.84 1.96 2.7572(17) 157.7 3_655 
O12 H12 O3  0.84 1.98 2.8117(17) 172.7 1_655 
 
_diffrn_measured_fraction_theta_max    0.987 
_diffrn_reflns_theta_full              69.24 
_diffrn_measured_fraction_theta_full   0.987 
_refine_diff_density_max    0.226 
_refine_diff_density_min   -0.255 
_refine_diff_density_rms    0.052 
