 
data_ms_a-ch2ono2 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C25 H29 N3 O9' 
_chemical_formula_weight          515.51 
 
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' 
 'N'  'N'   0.0311   0.0180 
 '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            monoclinic 
_symmetry_space_group_name_H-M    P21/n 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    7.790(1) 
_cell_length_b                    14.768(1) 
_cell_length_c                    21.795(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  91.934(6) 
_cell_angle_gamma                 90.00 
_cell_volume                      2505.9(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     113(2) 
_cell_measurement_reflns_used     3282 
_cell_measurement_theta_min       6.68 
_cell_measurement_theta_max       71.92 
 
_exptl_crystal_description        plate 
_exptl_crystal_colour             red 
_exptl_crystal_size_max           0.16 
_exptl_crystal_size_mid           0.13 
_exptl_crystal_size_min           0.06 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.366 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1088 
_exptl_absorpt_coefficient_mu     0.881 
_exptl_absorpt_correction_type    multi-scan   
_exptl_absorpt_correction_T_min   0.8718 
_exptl_absorpt_correction_T_max   0.9490 
_exptl_absorpt_process_details    'CrystalClear (Rigaku/MSC Inc., 2005)' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       113(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'micro-focus rotating anode' 
_diffrn_radiation_monochromator   'confocal' 
_diffrn_measurement_device_type   'Rigaku RAXIS Rapid' 
_diffrn_measurement_method        ω-scans 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             34654 
_diffrn_reflns_av_R_equivalents   0.1520 
_diffrn_reflns_av_sigmaI/netI     0.2741 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        6 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -26 
_diffrn_reflns_limit_l_max        25 
_diffrn_reflns_theta_min          6.68 
_diffrn_reflns_theta_max          71.92 
_reflns_number_total              4481 
_reflns_number_gt                 3282 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'CrystalClear (Rigaku/MSC Inc., 2005)'  
_computing_cell_refinement        'CrystalClear (Rigaku/MSC Inc., 2005)'  
_computing_data_reduction         'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution     'SHELXS (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL (Sheldrick, 2008)' 
_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)+(0.0796P)²+0.2562P] 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_number_reflns          4481 
_refine_ls_number_parameters      370 
_refine_ls_number_restraints      12 
_refine_ls_R_factor_all           0.0787 
_refine_ls_R_factor_gt            0.0593 
_refine_ls_wR_factor_ref          0.1379 
_refine_ls_wR_factor_gt           0.1330 
_refine_ls_goodness_of_fit_ref    1.014 
_refine_ls_restrained_S_all       1.036 
_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 
N1 N 0.3327(2) 0.70847(10) 0.05876(7) 0.0316(4) Uani 1 1 d . . . 
C2 C 0.3037(2) 0.61940(12) 0.04305(8) 0.0293(4) Uani 1 1 d . . . 
C3 C 0.3734(2) 0.55118(12) 0.08146(8) 0.0292(4) Uani 1 1 d . . . 
C4 C 0.3575(2) 0.45995(12) 0.06421(8) 0.0287(4) Uani 1 1 d . . . 
N5 N 0.4328(2) 0.39573(10) 0.10203(6) 0.0308(4) Uani 1 1 d . . . 
C6 C 0.4197(2) 0.31137(12) 0.08436(8) 0.0298(4) Uani 1 1 d . . . 
C7 C 0.3350(2) 0.28021(12) 0.02976(8) 0.0323(4) Uani 1 1 d . . . 
H7 H 0.3305 0.2175 0.0200 0.039 Uiso 1 1 calc R . . 
C8 C 0.2599(2) 0.34322(12) -0.00844(8) 0.0340(5) Uani 1 1 d . . . 
C9 C 0.2678(2) 0.43661(12) 0.00811(8) 0.0310(4) Uani 1 1 d . . . 
C10 C 0.1936(2) 0.50427(12) -0.02836(8) 0.0322(4) Uani 1 1 d . . . 
H10 H 0.1311 0.4884 -0.0650 0.039 Uiso 1 1 calc R . . 
C11 C 0.2100(2) 0.59433(11) -0.01190(8) 0.0296(4) Uani 1 1 d . . . 
C12 C 0.1383(2) 0.66556(12) -0.04938(8) 0.0315(4) Uani 1 1 d . . . 
C13 C 0.1666(2) 0.75351(12) -0.03269(8) 0.0324(5) Uani 1 1 d . . . 
H13 H 0.1208 0.8020 -0.0567 0.039 Uiso 1 1 calc R . . 
C14 C 0.2664(2) 0.77008(12) 0.02156(8) 0.0311(4) Uani 1 1 d . . . 
C15 C 0.5080(2) 0.24441(12) 0.12696(8) 0.0325(4) Uani 1 1 d . . . 
O16 O 0.58167(19) 0.26446(9) 0.17400(6) 0.0453(4) Uani 1 1 d . . . 
O17 O 0.49601(17) 0.15983(8) 0.10542(6) 0.0396(4) Uani 1 1 d . . . 
C18 C 0.5792(3) 0.09145(13) 0.14381(9) 0.0477(6) Uani 1 1 d . . . 
H18A H 0.7029 0.1035 0.1470 0.071 Uiso 1 1 calc R . . 
H18B H 0.5595 0.0316 0.1255 0.071 Uiso 1 1 calc R . . 
H18C H 0.5315 0.0931 0.1848 0.071 Uiso 1 1 calc R . . 
O19 O 0.1789(2) 0.32585(8) -0.06225(6) 0.0501(4) Uani 1 1 d . B . 
C20 C 0.1730(3) 0.23358(12) -0.08379(9) 0.0416(5) Uani 1 1 d D . . 
H20A H 0.0823 0.1995 -0.0630 0.050 Uiso 1 1 calc R A 1 
H20B H 0.2846 0.2033 -0.0750 0.050 Uiso 1 1 calc R A 1 
C21' C 0.1332(11) 0.2368(4) -0.1548(3) 0.0350(17) Uani 0.425(8) 1 d PD B 1 
H21' H 0.2393 0.2516 -0.1773 0.042 Uiso 0.425(8) 1 calc PR B 1 
C23' C -0.0081(11) 0.3031(3) -0.1710(3) 0.042(2) Uani 0.425(8) 1 d PD B 1 
H23A H -0.1116 0.2869 -0.1491 0.063 Uiso 0.425(8) 1 calc PR B 1 
H23B H -0.0332 0.3014 -0.2153 0.063 Uiso 0.425(8) 1 calc PR B 1 
H23C H 0.0286 0.3643 -0.1590 0.063 Uiso 0.425(8) 1 calc PR B 1 
C22' C 0.071(2) 0.1406(8) -0.1707(8) 0.055(4) Uani 0.425(8) 1 d PD B 1 
H22A H -0.0276 0.1255 -0.1459 0.083 Uiso 0.425(8) 1 calc PR B 1 
H22B H 0.1642 0.0974 -0.1619 0.083 Uiso 0.425(8) 1 calc PR B 1 
H22C H 0.0372 0.1376 -0.2143 0.083 Uiso 0.425(8) 1 calc PR B 1 
C21 C 0.0537(9) 0.2274(3) -0.1401(2) 0.0365(13) Uani 0.575(8) 1 d PD B 2 
H21 H -0.0668 0.2431 -0.1298 0.044 Uiso 0.575(8) 1 calc PR B 2 
C22 C 0.0645(18) 0.1302(6) -0.1651(5) 0.058(3) Uani 0.575(8) 1 d PD B 2 
H22D H -0.0019 0.1259 -0.2040 0.087 Uiso 0.575(8) 1 calc PR B 2 
H22E H 0.0174 0.0880 -0.1354 0.087 Uiso 0.575(8) 1 calc PR B 2 
H22F H 0.1847 0.1148 -0.1719 0.087 Uiso 0.575(8) 1 calc PR B 2 
C23 C 0.1229(9) 0.2935(3) -0.18685(18) 0.0522(18) Uani 0.575(8) 1 d PD B 2 
H23D H 0.2398 0.2759 -0.1970 0.078 Uiso 0.575(8) 1 calc PR B 2 
H23E H 0.1243 0.3548 -0.1695 0.078 Uiso 0.575(8) 1 calc PR B 2 
H23F H 0.0489 0.2925 -0.2241 0.078 Uiso 0.575(8) 1 calc PR B 2 
O24 O 0.04890(17) 0.63658(8) -0.09919(5) 0.0375(4) Uani 1 1 d . . . 
C25 C -0.0024(3) 0.69996(12) -0.14678(8) 0.0343(5) Uani 1 1 d . . . 
H25A H 0.0973 0.7365 -0.1591 0.041 Uiso 1 1 calc R . . 
H25B H -0.0919 0.7414 -0.1320 0.041 Uiso 1 1 calc R . . 
C26 C -0.0719(3) 0.64465(13) -0.20039(8) 0.0390(5) Uani 1 1 d . . . 
H26 H -0.1746 0.6100 -0.1872 0.047 Uiso 1 1 calc R . . 
C27 C 0.0621(3) 0.57814(15) -0.22192(10) 0.0583(7) Uani 1 1 d . . . 
H27A H 0.1666 0.6111 -0.2320 0.087 Uiso 1 1 calc R . . 
H27B H 0.0173 0.5461 -0.2584 0.087 Uiso 1 1 calc R . . 
H27C H 0.0889 0.5344 -0.1892 0.087 Uiso 1 1 calc R . . 
C28 C -0.1274(3) 0.70934(16) -0.25190(10) 0.0580(7) Uani 1 1 d . . . 
H28A H -0.0276 0.7437 -0.2652 0.087 Uiso 1 1 calc R . . 
H28B H -0.2141 0.7513 -0.2370 0.087 Uiso 1 1 calc R . . 
H28C H -0.1762 0.6746 -0.2866 0.087 Uiso 1 1 calc R . . 
C29 C 0.3103(3) 0.86603(12) 0.03984(8) 0.0344(5) Uani 1 1 d . . . 
O30 O 0.43509(18) 0.88794(9) 0.06973(7) 0.0494(4) Uani 1 1 d . . . 
O31 O 0.19193(17) 0.92447(8) 0.01769(6) 0.0436(4) Uani 1 1 d . . . 
C32 C 0.2250(3) 1.01830(13) 0.03317(11) 0.0537(6) Uani 1 1 d . . . 
H32A H 0.2339 1.0249 0.0779 0.081 Uiso 1 1 calc R . . 
H32B H 0.1306 1.0560 0.0168 0.081 Uiso 1 1 calc R . . 
H32C H 0.3328 1.0375 0.0153 0.081 Uiso 1 1 calc R . . 
C33 C 0.4696(2) 0.57422(12) 0.14022(8) 0.0331(4) Uani 1 1 d . . . 
H33A H 0.5704 0.5341 0.1466 0.040 Uiso 1 1 calc R . . 
H33B H 0.5093 0.6379 0.1398 0.040 Uiso 1 1 calc R . . 
O34 O 0.34491(17) 0.56010(9) 0.18829(5) 0.0387(4) Uani 1 1 d . . . 
N35 N 0.4175(3) 0.56288(11) 0.24730(8) 0.0451(5) Uani 1 1 d . . . 
O36 O 0.5703(2) 0.57517(10) 0.25344(7) 0.0555(5) Uani 1 1 d . . . 
O37 O 0.3131(2) 0.55267(11) 0.28652(7) 0.0618(5) Uani 1 1 d . . . 
 
 
_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 
N1 C14 1.313(2) . ? 
N1 C2 1.376(2) . ? 
C2 C3 1.407(2) . ? 
C2 C11 1.430(2) . ? 
C3 C4 1.403(2) . ? 
C3 C33 1.501(2) . ? 
C4 N5 1.375(2) . ? 
C4 C9 1.430(2) . ? 
N5 C6 1.307(2) . ? 
C6 C7 1.418(2) . ? 
C6 C15 1.507(2) . ? 
C7 C8 1.367(2) . ? 
C8 O19 1.338(2) . ? 
C8 C9 1.426(2) . ? 
C9 C10 1.390(2) . ? 
C10 C11 1.382(2) . ? 
C11 C12 1.434(2) . ? 
C12 O24 1.3402(19) . ? 
C12 C13 1.365(2) . ? 
C13 C14 1.414(2) . ? 
C14 C29 1.508(2) . ? 
C15 O16 1.195(2) . ? 
C15 O17 1.337(2) . ? 
O17 C18 1.450(2) . ? 
O19 C20 1.441(2) . ? 
C20 C21 1.517(5) . ? 
C20 C21' 1.569(7) . ? 
C21' C23' 1.507(10) . ? 
C21' C22' 1.535(12) . ? 
C21 C23 1.522(8) . ? 
C21 C22 1.539(8) . ? 
O24 C25 1.4434(19) . ? 
C25 C26 1.511(2) . ? 
C26 C27 1.519(3) . ? 
C26 C28 1.526(3) . ? 
C29 O30 1.196(2) . ? 
C29 O31 1.341(2) . ? 
O31 C32 1.447(2) . ? 
C33 O34 1.468(2) . ? 
O34 N35 1.3880(19) . ? 
N35 O36 1.207(2) . ? 
N35 O37 1.209(2) . ? 
 
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 
C14 N1 C2 116.80(15) . . ? 
N1 C2 C3 118.66(15) . . ? 
N1 C2 C11 122.05(16) . . ? 
C3 C2 C11 119.25(16) . . ? 
C4 C3 C2 119.96(15) . . ? 
C4 C3 C33 118.90(15) . . ? 
C2 C3 C33 121.12(15) . . ? 
N5 C4 C3 118.02(15) . . ? 
N5 C4 C9 122.19(15) . . ? 
C3 C4 C9 119.78(15) . . ? 
C6 N5 C4 116.97(14) . . ? 
N5 C6 C7 125.88(16) . . ? 
N5 C6 C15 114.50(15) . . ? 
C7 C6 C15 119.61(15) . . ? 
C8 C7 C6 117.89(16) . . ? 
O19 C8 C7 125.66(17) . . ? 
O19 C8 C9 114.96(15) . . ? 
C7 C8 C9 119.37(16) . . ? 
C10 C9 C8 122.47(16) . . ? 
C10 C9 C4 119.82(16) . . ? 
C8 C9 C4 117.70(16) . . ? 
C11 C10 C9 120.67(16) . . ? 
C10 C11 C2 120.43(16) . . ? 
C10 C11 C12 121.83(16) . . ? 
C2 C11 C12 117.73(15) . . ? 
O24 C12 C13 126.51(16) . . ? 
O24 C12 C11 114.15(15) . . ? 
C13 C12 C11 119.34(16) . . ? 
C12 C13 C14 117.83(16) . . ? 
N1 C14 C13 126.17(16) . . ? 
N1 C14 C29 114.01(15) . . ? 
C13 C14 C29 119.79(16) . . ? 
O16 C15 O17 123.97(16) . . ? 
O16 C15 C6 124.19(16) . . ? 
O17 C15 C6 111.83(14) . . ? 
C15 O17 C18 115.05(14) . . ? 
C8 O19 C20 118.39(14) . . ? 
O19 C20 C21 109.4(2) . . ? 
O19 C20 C21' 107.2(3) . . ? 
C21 C20 C21' 26.9(2) . . ? 
C23' C21' C22' 109.1(8) . . ? 
C23' C21' C20 111.7(6) . . ? 
C22' C21' C20 104.2(8) . . ? 
C20 C21 C23 106.4(5) . . ? 
C20 C21 C22 107.7(5) . . ? 
C23 C21 C22 109.7(7) . . ? 
C12 O24 C25 119.91(13) . . ? 
O24 C25 C26 106.76(14) . . ? 
C25 C26 C27 110.86(17) . . ? 
C25 C26 C28 108.41(16) . . ? 
C27 C26 C28 110.99(18) . . ? 
O30 C29 O31 123.93(17) . . ? 
O30 C29 C14 124.81(17) . . ? 
O31 C29 C14 111.26(15) . . ? 
C29 O31 C32 114.69(14) . . ? 
O34 C33 C3 104.67(14) . . ? 
N35 O34 C33 113.49(15) . . ? 
O36 N35 O37 128.66(19) . . ? 
O36 N35 O34 118.45(19) . . ? 
O37 N35 O34 112.89(19) . . ? 
 
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 
C14 N1 C2 C3 179.63(17) . . . . ? 
C14 N1 C2 C11 1.7(3) . . . . ? 
N1 C2 C3 C4 -175.01(17) . . . . ? 
C11 C2 C3 C4 3.0(3) . . . . ? 
N1 C2 C3 C33 3.2(3) . . . . ? 
C11 C2 C3 C33 -178.76(17) . . . . ? 
C2 C3 C4 N5 177.73(16) . . . . ? 
C33 C3 C4 N5 -0.5(3) . . . . ? 
C2 C3 C4 C9 -1.1(3) . . . . ? 
C33 C3 C4 C9 -179.40(17) . . . . ? 
C3 C4 N5 C6 -178.50(17) . . . . ? 
C9 C4 N5 C6 0.3(3) . . . . ? 
C4 N5 C6 C7 0.0(3) . . . . ? 
C4 N5 C6 C15 178.71(15) . . . . ? 
N5 C6 C7 C8 0.2(3) . . . . ? 
C15 C6 C7 C8 -178.45(17) . . . . ? 
C6 C7 C8 O19 178.24(19) . . . . ? 
C6 C7 C8 C9 -0.7(3) . . . . ? 
O19 C8 C9 C10 1.3(3) . . . . ? 
C7 C8 C9 C10 -179.68(18) . . . . ? 
O19 C8 C9 C4 -178.06(17) . . . . ? 
C7 C8 C9 C4 1.0(3) . . . . ? 
N5 C4 C9 C10 179.83(17) . . . . ? 
C3 C4 C9 C10 -1.4(3) . . . . ? 
N5 C4 C9 C8 -0.8(3) . . . . ? 
C3 C4 C9 C8 177.99(17) . . . . ? 
C8 C9 C10 C11 -177.39(18) . . . . ? 
C4 C9 C10 C11 1.9(3) . . . . ? 
C9 C10 C11 C2 0.0(3) . . . . ? 
C9 C10 C11 C12 178.53(18) . . . . ? 
N1 C2 C11 C10 175.47(17) . . . . ? 
C3 C2 C11 C10 -2.5(3) . . . . ? 
N1 C2 C11 C12 -3.1(3) . . . . ? 
C3 C2 C11 C12 178.93(17) . . . . ? 
C10 C11 C12 O24 3.0(3) . . . . ? 
C2 C11 C12 O24 -178.42(16) . . . . ? 
C10 C11 C12 C13 -176.32(18) . . . . ? 
C2 C11 C12 C13 2.3(3) . . . . ? 
O24 C12 C13 C14 -179.37(17) . . . . ? 
C11 C12 C13 C14 -0.1(3) . . . . ? 
C2 N1 C14 C13 0.7(3) . . . . ? 
C2 N1 C14 C29 -177.18(16) . . . . ? 
C12 C13 C14 N1 -1.5(3) . . . . ? 
C12 C13 C14 C29 176.28(17) . . . . ? 
N5 C6 C15 O16 1.6(3) . . . . ? 
C7 C6 C15 O16 -179.62(19) . . . . ? 
N5 C6 C15 O17 -177.59(16) . . . . ? 
C7 C6 C15 O17 1.2(2) . . . . ? 
O16 C15 O17 C18 0.4(3) . . . . ? 
C6 C15 O17 C18 179.58(16) . . . . ? 
C7 C8 O19 C20 -2.1(3) . . . . ? 
C9 C8 O19 C20 176.88(17) . . . . ? 
C8 O19 C20 C21 171.6(3) . . . . ? 
C8 O19 C20 C21' -160.1(4) . . . . ? 
O19 C20 C21' C23' -44.5(7) . . . . ? 
C21 C20 C21' C23' 54.5(9) . . . . ? 
O19 C20 C21' C22' -162.1(8) . . . . ? 
C21 C20 C21' C22' -63.0(11) . . . . ? 
O19 C20 C21 C23 57.2(6) . . . . ? 
C21' C20 C21 C23 -32.8(7) . . . . ? 
O19 C20 C21 C22 174.7(7) . . . . ? 
C21' C20 C21 C22 84.7(11) . . . . ? 
C13 C12 O24 C25 11.0(3) . . . . ? 
C11 C12 O24 C25 -168.24(16) . . . . ? 
C12 O24 C25 C26 170.36(16) . . . . ? 
O24 C25 C26 C27 -57.8(2) . . . . ? 
O24 C25 C26 C28 -179.89(17) . . . . ? 
N1 C14 C29 O30 25.5(3) . . . . ? 
C13 C14 C29 O30 -152.5(2) . . . . ? 
N1 C14 C29 O31 -155.12(16) . . . . ? 
C13 C14 C29 O31 26.9(3) . . . . ? 
O30 C29 O31 C32 -0.5(3) . . . . ? 
C14 C29 O31 C32 -179.88(16) . . . . ? 
C4 C3 C33 O34 -81.7(2) . . . . ? 
C2 C3 C33 O34 100.03(19) . . . . ? 
C3 C33 O34 N35 169.53(14) . . . . ? 
C33 O34 N35 O36 -0.7(2) . . . . ? 
C33 O34 N35 O37 178.84(15) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.907 
_diffrn_reflns_theta_full              71.92 
_diffrn_measured_fraction_theta_full   0.907 
_refine_diff_density_max    0.603 
_refine_diff_density_min   -0.586 
_refine_diff_density_rms    0.190 
