 
data_b 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C32 H40 N0 O8' 
_chemical_formula_weight          552.64 
 
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' 
 'N'  'N'   0.0061   0.0033 
 '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+1/2, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
 
_cell_length_a                    8.2474(16) 
_cell_length_b                    12.543(3) 
_cell_length_c                    29.019(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      3001.9(10) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.25 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.223 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1184 
_exptl_absorpt_coefficient_mu     0.087 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.9786 
_exptl_absorpt_correction_T_max   0.9871 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(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             24238 
_diffrn_reflns_av_R_equivalents   0.1286 
_diffrn_reflns_av_sigmaI/netI     0.1226 
_diffrn_reflns_limit_h_min        -8 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -34 
_diffrn_reflns_limit_l_max        35 
_diffrn_reflns_theta_min          3.04 
_diffrn_reflns_theta_max          25.50 
_reflns_number_total              5565 
_reflns_number_gt                 3342 
_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)+(0.0300P)²+0.0000P] 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      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -0.9(13) 
_refine_ls_number_reflns          5565 
_refine_ls_number_parameters      361 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1205 
_refine_ls_R_factor_gt            0.0668 
_refine_ls_wR_factor_ref          0.1260 
_refine_ls_wR_factor_gt           0.1111 
_refine_ls_goodness_of_fit_ref    1.019 
_refine_ls_restrained_S_all       1.019 
_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 
O1 O 0.6387(3) 0.76450(17) 0.16316(7) 0.0441(6) Uani 1 1 d . . . 
O3 O 0.7603(3) 0.62927(17) 0.08489(7) 0.0454(6) Uani 1 1 d . . . 
O6 O 0.6586(3) 0.57481(18) 0.21313(6) 0.0460(6) Uani 1 1 d . . . 
O8 O 0.9523(3) 0.4697(2) 0.23371(7) 0.0628(7) Uani 1 1 d . . . 
O2 O 0.5685(3) 0.8486(2) 0.22833(8) 0.0623(7) Uani 1 1 d . . . 
O7 O 0.4433(3) 0.5177(2) 0.17294(9) 0.0773(9) Uani 1 1 d . . . 
C32 C 1.0603(5) 0.6062(3) 0.09429(10) 0.0495(9) Uani 1 1 d . . . 
C22 C 0.7590(5) 0.3468(3) 0.19469(11) 0.0559(10) Uani 1 1 d . . . 
H22A H 0.6650 0.3601 0.2140 0.067 Uiso 1 1 calc R . . 
H22B H 0.8237 0.2925 0.2098 0.067 Uiso 1 1 calc R . . 
O5 O 1.1841(3) 0.6587(2) 0.09699(9) 0.0721(8) Uani 1 1 d . . . 
O4 O 0.8855(4) 0.6702(2) 0.01838(8) 0.0745(9) Uani 1 1 d . . . 
C29 C 0.9426(5) 0.4254(3) 0.08793(10) 0.0454(9) Uani 1 1 d . . . 
H29A H 0.8405 0.4559 0.0911 0.054 Uiso 1 1 calc R . . 
C8 C 0.5339(4) 0.8149(3) 0.19110(12) 0.0447(9) Uani 1 1 d . . . 
C18 C 0.4974(5) 0.5581(3) 0.20670(13) 0.0547(11) Uani 1 1 d . . . 
C6 C 0.3571(4) 0.9268(3) 0.14249(11) 0.0511(10) Uani 1 1 d . . . 
C17 C 0.7667(4) 0.5463(3) 0.17489(10) 0.0395(8) Uani 1 1 d . . . 
H17A H 0.7012 0.5260 0.1481 0.047 Uiso 1 1 calc R . . 
C9 C 0.8042(4) 0.7517(3) 0.17990(10) 0.0409(8) Uani 1 1 d . . . 
H9A H 0.8113 0.7582 0.2135 0.049 Uiso 1 1 calc R . . 
C13 C 0.9029(4) 0.6645(3) 0.10981(9) 0.0427(9) Uani 1 1 d . . . 
C26 C 0.8207(5) 0.2376(3) 0.06842(11) 0.0515(10) Uani 1 1 d . . . 
C25 C 0.9506(4) 0.3098(3) 0.08911(10) 0.0493(9) Uani 1 1 d . . . 
H25A H 1.0606 0.2803 0.0885 0.059 Uiso 1 1 calc R . . 
C16 C 0.8678(4) 0.6449(3) 0.16276(9) 0.0372(8) Uani 1 1 d . . . 
H16A H 0.9736 0.6347 0.1775 0.045 Uiso 1 1 calc R . . 
C24 C 0.8307(5) 0.2488(3) 0.11983(10) 0.0512(10) Uani 1 1 d . . . 
H24A H 0.8792 0.1867 0.1349 0.061 Uiso 1 1 calc R . . 
C21 C 1.0372(5) 0.4403(3) 0.19214(10) 0.0583(11) Uani 1 1 d . . . 
H21A H 1.0839 0.3694 0.1906 0.070 Uiso 1 1 calc R . . 
H21B H 1.0987 0.4952 0.1764 0.070 Uiso 1 1 calc R . . 
C10 C 0.9127(4) 0.8321(3) 0.15510(10) 0.0475(9) Uani 1 1 d . . . 
H10A H 1.0216 0.8264 0.1684 0.057 Uiso 1 1 calc R . . 
C12 C 0.9198(5) 0.7865(3) 0.10604(10) 0.0558(10) Uani 1 1 d . . . 
H12A H 0.8324 0.8155 0.0875 0.067 Uiso 1 1 calc R . . 
H12B H 1.0221 0.8048 0.0916 0.067 Uiso 1 1 calc R . . 
C30 C 1.0678(5) 0.4924(3) 0.08271(10) 0.0478(9) Uani 1 1 d . . . 
C14 C 0.7664(5) 0.6417(3) 0.03861(12) 0.0570(11) Uani 1 1 d . . . 
C11 C 0.8619(5) 0.9477(3) 0.15764(11) 0.0601(11) Uani 1 1 d . . . 
H11A H 0.8634 0.9709 0.1892 0.090 Uiso 1 1 calc R . . 
H11B H 0.7544 0.9553 0.1454 0.090 Uiso 1 1 calc R . . 
H11C H 0.9358 0.9904 0.1399 0.090 Uiso 1 1 calc R . . 
C15 C 0.6080(5) 0.6145(4) 0.01680(12) 0.0819(14) Uani 1 1 d . . . 
H15A H 0.6160 0.6236 -0.0160 0.123 Uiso 1 1 calc R . . 
H15B H 0.5251 0.6607 0.0287 0.123 Uiso 1 1 calc R . . 
H15C H 0.5808 0.5418 0.0236 0.123 Uiso 1 1 calc R . . 
C19 C 0.4027(5) 0.5962(3) 0.24687(11) 0.0672(12) Uani 1 1 d . . . 
H19A H 0.2893 0.5841 0.2414 0.101 Uiso 1 1 calc R . . 
H19B H 0.4215 0.6710 0.2512 0.101 Uiso 1 1 calc R . . 
H19C H 0.4359 0.5580 0.2740 0.101 Uiso 1 1 calc R . . 
C7 C 0.3707(4) 0.8240(3) 0.16920(12) 0.0602(11) Uani 1 1 d . . . 
H7A H 0.2875 0.8218 0.1928 0.072 Uiso 1 1 calc R . . 
H7B H 0.3535 0.7641 0.1486 0.072 Uiso 1 1 calc R . . 
C23 C 0.7009(4) 0.3029(3) 0.14893(11) 0.0527(10) Uani 1 1 d . . . 
H23A H 0.6150 0.2519 0.1548 0.063 Uiso 1 1 calc R . . 
H23B H 0.6545 0.3610 0.1312 0.063 Uiso 1 1 calc R . . 
C20 C 0.8589(4) 0.4493(3) 0.19211(10) 0.0433(9) Uani 1 1 d . . . 
C31 C 1.2384(5) 0.4541(3) 0.07173(15) 0.0821(14) Uani 1 1 d . . . 
H31A H 1.2357 0.3794 0.0645 0.123 Uiso 1 1 calc R . . 
H31B H 1.3072 0.4655 0.0979 0.123 Uiso 1 1 calc R . . 
H31C H 1.2800 0.4930 0.0458 0.123 Uiso 1 1 calc R . . 
C1 C 0.3041(5) 1.0183(3) 0.16358(14) 0.0643(11) Uani 1 1 d . . . 
H1A H 0.2718 1.0161 0.1943 0.077 Uiso 1 1 calc R . . 
C4 C 0.3935(6) 1.0263(5) 0.07254(15) 0.0922(16) Uani 1 1 d . . . 
H4A H 0.4222 1.0289 0.0416 0.111 Uiso 1 1 calc R . . 
C28 C 0.6845(5) 0.2870(3) 0.04143(12) 0.0684(12) Uani 1 1 d . . . 
H28A H 0.6121 0.2321 0.0310 0.103 Uiso 1 1 calc R . . 
H28B H 0.7279 0.3243 0.0153 0.103 Uiso 1 1 calc R . . 
H28C H 0.6264 0.3361 0.0607 0.103 Uiso 1 1 calc R . . 
C27 C 0.8820(5) 0.1333(3) 0.04891(11) 0.0698(12) Uani 1 1 d . . . 
H27A H 0.7927 0.0935 0.0365 0.105 Uiso 1 1 calc R . . 
H27B H 0.9331 0.0927 0.0729 0.105 Uiso 1 1 calc R . . 
H27C H 0.9592 0.1474 0.0249 0.105 Uiso 1 1 calc R . . 
C2 C 0.2979(6) 1.1149(4) 0.13956(17) 0.0834(14) Uani 1 1 d . . . 
H2A H 0.2627 1.1767 0.1541 0.100 Uiso 1 1 calc R . . 
C3 C 0.3439(6) 1.1171(4) 0.09485(19) 0.0906(15) Uani 1 1 d . . . 
H3A H 0.3419 1.1814 0.0789 0.109 Uiso 1 1 calc R . . 
C5 C 0.4006(5) 0.9302(4) 0.09657(14) 0.0746(12) Uani 1 1 d . . . 
H5A H 0.4345 0.8684 0.0817 0.090 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 
O1 C8 1.343(4) . ? 
O1 C9 1.458(4) . ? 
O3 C14 1.353(4) . ? 
O3 C13 1.450(4) . ? 
O6 C18 1.359(4) . ? 
O6 C17 1.468(3) . ? 
O8 C20 1.455(4) . ? 
O8 C21 1.443(4) . ? 
O2 C8 1.195(4) . ? 
O7 C18 1.190(4) . ? 
C32 O5 1.217(4) . ? 
C32 C30 1.467(5) . ? 
C32 C13 1.557(5) . ? 
C22 C20 1.529(5) . ? 
C22 C23 1.515(4) . ? 
C22 H22A 0.9700 . ? 
C22 H22B 0.9700 . ? 
O4 C14 1.199(4) . ? 
C29 C30 1.340(5) . ? 
C29 C25 1.451(5) . ? 
C29 H29A 0.9300 . ? 
C8 C7 1.493(5) . ? 
C18 C19 1.482(5) . ? 
C6 C1 1.373(5) . ? 
C6 C5 1.381(5) . ? 
C6 C7 1.509(5) . ? 
C17 C20 1.520(5) . ? 
C17 C16 1.531(4) . ? 
C17 H17A 0.9800 . ? 
C9 C10 1.528(4) . ? 
C9 C16 1.522(4) . ? 
C9 H9A 0.9800 . ? 
C13 C12 1.540(5) . ? 
C13 C16 1.583(4) . ? 
C26 C27 1.513(5) . ? 
C26 C24 1.500(4) . ? 
C26 C28 1.503(5) . ? 
C26 C25 1.526(5) . ? 
C25 C24 1.536(5) . ? 
C25 H25A 0.9800 . ? 
C16 H16A 0.9800 . ? 
C24 C23 1.523(4) . ? 
C24 H24A 0.9800 . ? 
C21 C20 1.475(5) . ? 
C21 H21A 0.9700 . ? 
C21 H21B 0.9700 . ? 
C10 C11 1.512(5) . ? 
C10 C12 1.535(4) . ? 
C10 H10A 0.9800 . ? 
C12 H12A 0.9700 . ? 
C12 H12B 0.9700 . ? 
C30 C31 1.521(5) . ? 
C14 C15 1.491(5) . ? 
C11 H11A 0.9600 . ? 
C11 H11B 0.9600 . ? 
C11 H11C 0.9600 . ? 
C15 H15A 0.9600 . ? 
C15 H15B 0.9600 . ? 
C15 H15C 0.9600 . ? 
C19 H19A 0.9600 . ? 
C19 H19B 0.9600 . ? 
C19 H19C 0.9600 . ? 
C7 H7A 0.9700 . ? 
C7 H7B 0.9700 . ? 
C23 H23A 0.9700 . ? 
C23 H23B 0.9700 . ? 
C31 H31A 0.9600 . ? 
C31 H31B 0.9600 . ? 
C31 H31C 0.9600 . ? 
C1 C2 1.398(5) . ? 
C1 H1A 0.9300 . ? 
C4 C3 1.372(6) . ? 
C4 C5 1.394(6) . ? 
C4 H4A 0.9300 . ? 
C28 H28A 0.9600 . ? 
C28 H28B 0.9600 . ? 
C28 H28C 0.9600 . ? 
C27 H27A 0.9600 . ? 
C27 H27B 0.9600 . ? 
C27 H27C 0.9600 . ? 
C2 C3 1.352(6) . ? 
C2 H2A 0.9300 . ? 
C3 H3A 0.9300 . ? 
C5 H5A 0.9300 . ? 
 
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 
C8 O1 C9 117.0(2) . . ? 
C14 O3 C13 115.5(3) . . ? 
C18 O6 C17 117.0(3) . . ? 
C20 O8 C21 61.20(19) . . ? 
O5 C32 C30 120.4(4) . . ? 
O5 C32 C13 115.2(3) . . ? 
C30 C32 C13 123.9(3) . . ? 
C20 C22 C23 115.7(3) . . ? 
C20 C22 H22A 108.4 . . ? 
C23 C22 H22A 108.4 . . ? 
C20 C22 H22B 108.4 . . ? 
C23 C22 H22B 108.4 . . ? 
H22A C22 H22B 107.4 . . ? 
C30 C29 C25 126.5(4) . . ? 
C30 C29 H29A 116.8 . . ? 
C25 C29 H29A 116.8 . . ? 
O2 C8 O1 123.9(3) . . ? 
O2 C8 C7 125.0(3) . . ? 
O1 C8 C7 111.1(3) . . ? 
O7 C18 O6 123.0(3) . . ? 
O7 C18 C19 125.9(4) . . ? 
O6 C18 C19 111.0(3) . . ? 
C1 C6 C5 119.2(4) . . ? 
C1 C6 C7 120.6(3) . . ? 
C5 C6 C7 120.2(4) . . ? 
O6 C17 C20 104.5(2) . . ? 
O6 C17 C16 107.9(2) . . ? 
C20 C17 C16 116.7(3) . . ? 
O6 C17 H17A 109.1 . . ? 
C20 C17 H17A 109.1 . . ? 
C16 C17 H17A 109.1 . . ? 
O1 C9 C10 108.6(3) . . ? 
O1 C9 C16 108.1(2) . . ? 
C10 C9 C16 103.0(3) . . ? 
O1 C9 H9A 112.2 . . ? 
C10 C9 H9A 112.2 . . ? 
C16 C9 H9A 112.2 . . ? 
O3 C13 C12 109.9(3) . . ? 
O3 C13 C32 112.9(3) . . ? 
C12 C13 C32 111.8(3) . . ? 
O3 C13 C16 106.8(2) . . ? 
C12 C13 C16 103.9(2) . . ? 
C32 C13 C16 111.1(3) . . ? 
C27 C26 C24 115.8(3) . . ? 
C27 C26 C28 114.3(3) . . ? 
C24 C26 C28 121.4(3) . . ? 
C27 C26 C25 115.2(3) . . ? 
C24 C26 C25 61.0(2) . . ? 
C28 C26 C25 119.0(3) . . ? 
C29 C25 C24 118.8(3) . . ? 
C29 C25 C26 123.5(3) . . ? 
C24 C25 C26 58.7(2) . . ? 
C29 C25 H25A 114.8 . . ? 
C24 C25 H25A 114.8 . . ? 
C26 C25 H25A 114.8 . . ? 
C9 C16 C17 116.6(2) . . ? 
C9 C16 C13 104.1(3) . . ? 
C17 C16 C13 116.6(2) . . ? 
C9 C16 H16A 106.2 . . ? 
C17 C16 H16A 106.2 . . ? 
C13 C16 H16A 106.2 . . ? 
C23 C24 C26 123.7(3) . . ? 
C23 C24 C25 123.6(3) . . ? 
C26 C24 C25 60.3(2) . . ? 
C23 C24 H24A 113.1 . . ? 
C26 C24 H24A 113.1 . . ? 
C25 C24 H24A 113.1 . . ? 
O8 C21 C20 59.8(2) . . ? 
O8 C21 H21A 117.8 . . ? 
C20 C21 H21A 117.8 . . ? 
O8 C21 H21B 117.8 . . ? 
C20 C21 H21B 117.8 . . ? 
H21A C21 H21B 114.9 . . ? 
C9 C10 C11 116.6(3) . . ? 
C9 C10 C12 102.3(3) . . ? 
C11 C10 C12 114.4(3) . . ? 
C9 C10 H10A 107.7 . . ? 
C11 C10 H10A 107.7 . . ? 
C12 C10 H10A 107.7 . . ? 
C13 C12 C10 107.5(2) . . ? 
C13 C12 H12A 110.2 . . ? 
C10 C12 H12A 110.2 . . ? 
C13 C12 H12B 110.2 . . ? 
C10 C12 H12B 110.2 . . ? 
H12A C12 H12B 108.5 . . ? 
C29 C30 C32 123.5(3) . . ? 
C29 C30 C31 122.5(3) . . ? 
C32 C30 C31 113.3(3) . . ? 
O4 C14 O3 123.4(4) . . ? 
O4 C14 C15 125.3(3) . . ? 
O3 C14 C15 111.3(3) . . ? 
C10 C11 H11A 109.5 . . ? 
C10 C11 H11B 109.5 . . ? 
H11A C11 H11B 109.5 . . ? 
C10 C11 H11C 109.5 . . ? 
H11A C11 H11C 109.5 . . ? 
H11B C11 H11C 109.5 . . ? 
C14 C15 H15A 109.5 . . ? 
C14 C15 H15B 109.5 . . ? 
H15A C15 H15B 109.5 . . ? 
C14 C15 H15C 109.5 . . ? 
H15A C15 H15C 109.5 . . ? 
H15B C15 H15C 109.5 . . ? 
C18 C19 H19A 109.5 . . ? 
C18 C19 H19B 109.5 . . ? 
H19A C19 H19B 109.5 . . ? 
C18 C19 H19C 109.5 . . ? 
H19A C19 H19C 109.5 . . ? 
H19B C19 H19C 109.5 . . ? 
C8 C7 C6 110.5(3) . . ? 
C8 C7 H7A 109.5 . . ? 
C6 C7 H7A 109.5 . . ? 
C8 C7 H7B 109.5 . . ? 
C6 C7 H7B 109.5 . . ? 
H7A C7 H7B 108.1 . . ? 
C24 C23 C22 115.2(3) . . ? 
C24 C23 H23A 108.5 . . ? 
C22 C23 H23A 108.5 . . ? 
C24 C23 H23B 108.5 . . ? 
C22 C23 H23B 108.5 . . ? 
H23A C23 H23B 107.5 . . ? 
O8 C20 C21 59.0(2) . . ? 
O8 C20 C17 113.4(3) . . ? 
C21 C20 C17 124.1(3) . . ? 
O8 C20 C22 113.1(3) . . ? 
C21 C20 C22 118.2(3) . . ? 
C17 C20 C22 114.8(3) . . ? 
C30 C31 H31A 109.5 . . ? 
C30 C31 H31B 109.5 . . ? 
H31A C31 H31B 109.5 . . ? 
C30 C31 H31C 109.5 . . ? 
H31A C31 H31C 109.5 . . ? 
H31B C31 H31C 109.5 . . ? 
C6 C1 C2 120.9(4) . . ? 
C6 C1 H1A 119.5 . . ? 
C2 C1 H1A 119.5 . . ? 
C3 C4 C5 119.6(4) . . ? 
C3 C4 H4A 120.2 . . ? 
C5 C4 H4A 120.2 . . ? 
C26 C28 H28A 109.5 . . ? 
C26 C28 H28B 109.5 . . ? 
H28A C28 H28B 109.5 . . ? 
C26 C28 H28C 109.5 . . ? 
H28A C28 H28C 109.5 . . ? 
H28B C28 H28C 109.5 . . ? 
C26 C27 H27A 109.5 . . ? 
C26 C27 H27B 109.5 . . ? 
H27A C27 H27B 109.5 . . ? 
C26 C27 H27C 109.5 . . ? 
H27A C27 H27C 109.5 . . ? 
H27B C27 H27C 109.5 . . ? 
C3 C2 C1 119.1(4) . . ? 
C3 C2 H2A 120.5 . . ? 
C1 C2 H2A 120.5 . . ? 
C2 C3 C4 121.3(5) . . ? 
C2 C3 H3A 119.4 . . ? 
C4 C3 H3A 119.4 . . ? 
C6 C5 C4 119.9(4) . . ? 
C6 C5 H5A 120.1 . . ? 
C4 C5 H5A 120.1 . . ? 
 
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 
C9 O1 C8 O2 -0.3(5) . . . . ? 
C9 O1 C8 C7 178.9(3) . . . . ? 
C17 O6 C18 O7 3.6(5) . . . . ? 
C17 O6 C18 C19 -176.7(3) . . . . ? 
C18 O6 C17 C20 -110.2(3) . . . . ? 
C18 O6 C17 C16 124.9(3) . . . . ? 
C8 O1 C9 C10 -104.2(3) . . . . ? 
C8 O1 C9 C16 144.8(3) . . . . ? 
C14 O3 C13 C12 66.8(3) . . . . ? 
C14 O3 C13 C32 -58.7(4) . . . . ? 
C14 O3 C13 C16 178.9(3) . . . . ? 
O5 C32 C13 O3 148.6(3) . . . . ? 
C30 C32 C13 O3 -39.0(4) . . . . ? 
O5 C32 C13 C12 24.1(4) . . . . ? 
C30 C32 C13 C12 -163.6(3) . . . . ? 
O5 C32 C13 C16 -91.5(4) . . . . ? 
C30 C32 C13 C16 80.9(4) . . . . ? 
C30 C29 C25 C24 146.6(3) . . . . ? 
C30 C29 C25 C26 -143.8(3) . . . . ? 
C27 C26 C25 C29 147.3(3) . . . . ? 
C24 C26 C25 C29 -105.9(4) . . . . ? 
C28 C26 C25 C29 6.0(5) . . . . ? 
C27 C26 C25 C24 -106.8(3) . . . . ? 
C28 C26 C25 C24 111.9(4) . . . . ? 
O1 C9 C16 C17 -55.4(3) . . . . ? 
C10 C9 C16 C17 -170.2(3) . . . . ? 
O1 C9 C16 C13 74.6(3) . . . . ? 
C10 C9 C16 C13 -40.2(3) . . . . ? 
O6 C17 C16 C9 -18.2(4) . . . . ? 
C20 C17 C16 C9 -135.4(3) . . . . ? 
O6 C17 C16 C13 -141.9(3) . . . . ? 
C20 C17 C16 C13 100.9(3) . . . . ? 
O3 C13 C16 C9 -95.1(3) . . . . ? 
C12 C13 C16 C9 21.1(3) . . . . ? 
C32 C13 C16 C9 141.4(3) . . . . ? 
O3 C13 C16 C17 34.9(4) . . . . ? 
C12 C13 C16 C17 151.1(3) . . . . ? 
C32 C13 C16 C17 -88.6(3) . . . . ? 
C27 C26 C24 C23 -141.5(3) . . . . ? 
C28 C26 C24 C23 4.5(5) . . . . ? 
C25 C26 C24 C23 112.6(4) . . . . ? 
C27 C26 C24 C25 105.9(4) . . . . ? 
C28 C26 C24 C25 -108.2(4) . . . . ? 
C29 C25 C24 C23 0.9(5) . . . . ? 
C26 C25 C24 C23 -112.8(4) . . . . ? 
C29 C25 C24 C26 113.7(4) . . . . ? 
O1 C9 C10 C11 54.5(4) . . . . ? 
C16 C9 C10 C11 169.0(3) . . . . ? 
O1 C9 C10 C12 -71.1(3) . . . . ? 
C16 C9 C10 C12 43.4(3) . . . . ? 
O3 C13 C12 C10 119.6(3) . . . . ? 
C32 C13 C12 C10 -114.2(3) . . . . ? 
C16 C13 C12 C10 5.7(4) . . . . ? 
C9 C10 C12 C13 -30.1(4) . . . . ? 
C11 C10 C12 C13 -157.2(3) . . . . ? 
C25 C29 C30 C32 -162.5(3) . . . . ? 
C25 C29 C30 C31 7.1(5) . . . . ? 
O5 C32 C30 C29 166.3(3) . . . . ? 
C13 C32 C30 C29 -5.6(5) . . . . ? 
O5 C32 C30 C31 -4.2(5) . . . . ? 
C13 C32 C30 C31 -176.1(3) . . . . ? 
C13 O3 C14 O4 6.8(5) . . . . ? 
C13 O3 C14 C15 -173.7(3) . . . . ? 
O2 C8 C7 C6 88.4(4) . . . . ? 
O1 C8 C7 C6 -90.9(4) . . . . ? 
C1 C6 C7 C8 -88.8(4) . . . . ? 
C5 C6 C7 C8 90.2(4) . . . . ? 
C26 C24 C23 C22 -155.7(3) . . . . ? 
C25 C24 C23 C22 -81.5(4) . . . . ? 
C20 C22 C23 C24 74.6(4) . . . . ? 
C21 O8 C20 C17 -116.9(3) . . . . ? 
C21 O8 C20 C22 110.1(4) . . . . ? 
O8 C21 C20 C17 98.8(3) . . . . ? 
O8 C21 C20 C22 -101.4(3) . . . . ? 
O6 C17 C20 O8 -59.7(3) . . . . ? 
C16 C17 C20 O8 59.4(3) . . . . ? 
O6 C17 C20 C21 -127.1(3) . . . . ? 
C16 C17 C20 C21 -8.0(4) . . . . ? 
O6 C17 C20 C22 72.4(3) . . . . ? 
C16 C17 C20 C22 -168.5(2) . . . . ? 
C23 C22 C20 O8 -162.0(3) . . . . ? 
C23 C22 C20 C21 -96.0(4) . . . . ? 
C23 C22 C20 C17 65.7(4) . . . . ? 
C5 C6 C1 C2 -1.8(6) . . . . ? 
C7 C6 C1 C2 177.2(4) . . . . ? 
C6 C1 C2 C3 0.5(7) . . . . ? 
C1 C2 C3 C4 1.2(7) . . . . ? 
C5 C4 C3 C2 -1.6(8) . . . . ? 
C1 C6 C5 C4 1.4(6) . . . . ? 
C7 C6 C5 C4 -177.6(4) . . . . ? 
C3 C4 C5 C6 0.3(7) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              25.50 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    0.149 
_refine_diff_density_min   -0.169 
_refine_diff_density_rms    0.040 
