 
data_sk06 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C29 H29 Br N4 O7' 
_chemical_formula_weight          625.47 
 
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' 
 'Br'  'Br'  -0.6763   1.2805 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    P2(1)/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                    10.5290(10) 
_cell_length_b                    22.192(2) 
_cell_length_c                    12.113(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  92.739(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      2827.1(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     213(2) 
_cell_measurement_reflns_used     11109 
_cell_measurement_theta_min       6.75 
_cell_measurement_theta_max       72.05 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.5 
_exptl_crystal_size_mid           0.5 
_exptl_crystal_size_min           0.5 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.470 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1288 
_exptl_absorpt_coefficient_mu     2.440 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       213(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'rotating anode' 
_diffrn_radiation_monochromator   ?
_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             11109 
_diffrn_reflns_av_R_equivalents   0.0534 
_diffrn_reflns_av_sigmaI/netI     0.0742 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min        -25 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          6.75 
_diffrn_reflns_theta_max          72.05 
_reflns_number_total              5055 
_reflns_number_gt                 3233 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'CrystalClear suite' 
_computing_cell_refinement        'CrystalClear suite' 
_computing_data_reduction         'xprep' 
_computing_structure_solution     'SHELXD'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SXGRAPH' 
_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)+(0.0555P)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     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5055 
_refine_ls_number_parameters      375 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0645 
_refine_ls_R_factor_gt            0.0467 
_refine_ls_wR_factor_ref          0.1134 
_refine_ls_wR_factor_gt           0.1067 
_refine_ls_goodness_of_fit_ref    0.899 
_refine_ls_restrained_S_all       0.899 
_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 
Br1 Br 0.05894(3) 0.038944(14) 0.15007(3) 0.05707(16) Uani 1 1 d . . . 
O5 O -0.09185(19) -0.06852(9) 0.17106(17) 0.0502(6) Uani 1 1 d . . . 
O1 O 0.5711(2) -0.11083(9) -0.0467(2) 0.0726(8) Uani 1 1 d . . . 
N8 N 0.1785(2) -0.19518(10) 0.08714(19) 0.0398(6) Uani 1 1 d . . . 
N9 N 0.4028(2) -0.16562(10) 0.0094(2) 0.0457(7) Uani 1 1 d . . . 
H9 H 0.3754 -0.2017 0.0179 0.055 Uiso 1 1 calc R . . 
O4 O 0.8887(2) -0.26160(9) -0.17344(19) 0.0607(6) Uani 1 1 d . . . 
N1 N 0.5293(2) -0.26821(10) -0.04248(19) 0.0415(6) Uani 1 1 d . . . 
O7 O 0.1327(2) -0.31286(9) 0.1270(2) 0.0636(7) Uani 1 1 d . . . 
O9 O 0.4056(2) -0.42001(9) 0.06747(19) 0.0640(7) Uani 1 1 d . . . 
O8 O 0.3302(2) -0.35165(9) -0.04525(19) 0.0584(6) Uani 1 1 d . . . 
N12 N 0.4172(3) -0.38255(11) -0.0061(2) 0.0496(7) Uani 1 1 d . . . 
C2 C 0.2019(3) -0.13519(12) 0.0796(2) 0.0394(7) Uani 1 1 d . . . 
C3 C 0.5946(3) -0.31900(13) -0.0695(2) 0.0413(8) Uani 1 1 d . . . 
C39 C -0.0062(3) -0.11047(13) 0.1445(2) 0.0428(8) Uani 1 1 d . . . 
C4 C 0.7076(3) -0.20973(13) -0.1023(3) 0.0501(9) Uani 1 1 d . . . 
H4 H 0.7424 -0.1716 -0.1111 0.060 Uiso 1 1 calc R . . 
C5 C -0.0296(3) -0.17151(13) 0.1470(3) 0.0487(8) Uani 1 1 d . . . 
H5 H -0.1084 -0.1859 0.1668 0.058 Uiso 1 1 calc R . . 
C40 C 0.7806(3) -0.37209(13) -0.1380(3) 0.0523(9) Uani 1 1 d . . . 
H40 H 0.8609 -0.3709 -0.1668 0.063 Uiso 1 1 calc R . . 
O6 O -0.0732(3) -0.29482(10) 0.1331(3) 0.1026(11) Uani 1 1 d . . . 
C7 C 0.5440(3) -0.37707(13) -0.0516(2) 0.0432(8) Uani 1 1 d . . . 
C8 C 0.3223(3) -0.11850(12) 0.0390(2) 0.0416(8) Uani 1 1 d . . . 
C9 C 0.7178(3) -0.31791(13) -0.1137(3) 0.0457(8) Uani 1 1 d . . . 
C10 C 1.0745(3) -0.21694(14) -0.2458(3) 0.0598(10) Uani 1 1 d . . . 
H10 H 1.0534 -0.2319 -0.3206 0.072 Uiso 1 1 calc R . . 
C11 C -0.2159(3) -0.08737(14) 0.2018(3) 0.0509(9) Uani 1 1 d . . . 
H11A H -0.2081 -0.1153 0.2633 0.061 Uiso 1 1 calc R . . 
H11B H -0.2598 -0.1076 0.1402 0.061 Uiso 1 1 calc R . . 
C12 C 0.7242(3) -0.42625(14) -0.1194(3) 0.0568(9) Uani 1 1 d . . . 
H12 H 0.7660 -0.4617 -0.1367 0.068 Uiso 1 1 calc R . . 
C13 C 0.0336(3) -0.27739(15) 0.1275(3) 0.0563(10) Uani 1 1 d . . . 
C14 C 0.0656(3) -0.21136(13) 0.1198(2) 0.0433(8) Uani 1 1 d . . . 
C15 C 0.9515(3) -0.20443(13) -0.1896(3) 0.0542(9) Uani 1 1 d . . . 
H15A H 0.9694 -0.1848 -0.1190 0.065 Uiso 1 1 calc R . . 
H15B H 0.8975 -0.1781 -0.2353 0.065 Uiso 1 1 calc R . . 
C16 C 0.7727(3) -0.26052(14) -0.1300(3) 0.0493(8) Uani 1 1 d . . . 
C17 C 0.5197(3) -0.15949(13) -0.0315(3) 0.0478(8) Uani 1 1 d . . . 
C18 C 0.3522(3) -0.05884(13) 0.0314(3) 0.0497(9) Uani 1 1 d . . . 
H18 H 0.4295 -0.0477 0.0035 0.060 Uiso 1 1 calc R . . 
C19 C 0.2696(3) -0.01485(14) 0.0647(3) 0.0506(9) Uani 1 1 d . . . 
H19 H 0.2935 0.0254 0.0600 0.061 Uiso 1 1 calc R . . 
C20 C 0.5871(3) -0.21696(13) -0.0604(3) 0.0458(8) Uani 1 1 d . . . 
C21 C 0.1537(3) -0.02860(12) 0.1043(3) 0.0428(8) Uani 1 1 d . . . 
C22 C 1.1457(3) -0.15700(13) -0.2551(3) 0.0626(10) Uani 1 1 d . . . 
H22A H 1.1660 -0.1414 -0.1825 0.094 Uiso 1 1 calc R . . 
H22B H 1.0929 -0.1287 -0.2959 0.094 Uiso 1 1 calc R . . 
H22C H 1.2227 -0.1634 -0.2929 0.094 Uiso 1 1 calc R . . 
C23 C 0.6053(3) -0.42907(14) -0.0749(3) 0.0519(9) Uani 1 1 d . . . 
H23 H 0.5679 -0.4661 -0.0612 0.062 Uiso 1 1 calc R . . 
C24 C 1.1545(3) -0.26207(16) -0.1873(3) 0.0803(13) Uani 1 1 d . . . 
H24A H 1.2328 -0.2666 -0.2240 0.121 Uiso 1 1 calc R . . 
H24B H 1.1107 -0.3000 -0.1873 0.121 Uiso 1 1 calc R . . 
H24C H 1.1724 -0.2491 -0.1126 0.121 Uiso 1 1 calc R . . 
C25 C 0.1145(3) -0.08956(12) 0.1105(2) 0.0386(7) Uani 1 1 d . . . 
C27 C 0.1051(4) -0.37691(13) 0.1369(3) 0.0855(14) Uani 1 1 d . . . 
H27A H 0.0622 -0.3840 0.2039 0.128 Uiso 1 1 calc R . . 
H27B H 0.1831 -0.3993 0.1387 0.128 Uiso 1 1 calc R . . 
H27C H 0.0517 -0.3896 0.0748 0.128 Uiso 1 1 calc R . . 
C28 C -0.2902(3) -0.03276(14) 0.2343(3) 0.0562(9) Uani 1 1 d . . . 
H28 H -0.2972 -0.0053 0.1710 0.067 Uiso 1 1 calc R . . 
C29 C -0.4249(3) -0.05311(17) 0.2618(3) 0.0815(12) Uani 1 1 d . . . 
H29A H -0.4605 -0.0774 0.2025 0.122 Uiso 1 1 calc R . . 
H29B H -0.4776 -0.0184 0.2713 0.122 Uiso 1 1 calc R . . 
H29C H -0.4206 -0.0763 0.3288 0.122 Uiso 1 1 calc R . . 
C1 C -0.2285(3) 0.00080(14) 0.3318(3) 0.0602(10) Uani 1 1 d . . . 
H1A H -0.2293 -0.0241 0.3965 0.090 Uiso 1 1 calc R . . 
H1B H -0.2748 0.0372 0.3441 0.090 Uiso 1 1 calc R . . 
H1C H -0.1423 0.0105 0.3164 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 
Br1 C21 1.898(3) . ? 
O5 C39 1.346(3) . ? 
O5 C11 1.438(3) . ? 
O1 C17 1.226(3) . ? 
N8 C14 1.320(3) . ? 
N8 C2 1.358(3) . ? 
N9 C17 1.355(3) . ? 
N9 C8 1.404(3) . ? 
O4 C16 1.353(3) . ? 
O4 C15 1.449(3) . ? 
N1 C20 1.313(3) . ? 
N1 C3 1.368(3) . ? 
O7 C13 1.307(4) . ? 
O7 C27 1.457(3) . ? 
O9 N12 1.229(3) . ? 
O8 N12 1.221(3) . ? 
N12 C7 1.474(4) . ? 
C2 C25 1.430(4) . ? 
C2 C8 1.430(4) . ? 
C3 C7 1.415(4) . ? 
C3 C9 1.427(4) . ? 
C39 C5 1.377(4) . ? 
C39 C25 1.432(4) . ? 
C4 C16 1.369(4) . ? 
C4 C20 1.398(4) . ? 
C5 C14 1.389(4) . ? 
C40 C12 1.364(4) . ? 
C40 C9 1.410(4) . ? 
O6 C13 1.194(4) . ? 
C7 C23 1.358(4) . ? 
C8 C18 1.365(4) . ? 
C9 C16 1.416(4) . ? 
C10 C24 1.469(4) . ? 
C10 C15 1.517(4) . ? 
C10 C22 1.533(4) . ? 
C11 C28 1.505(4) . ? 
C12 C23 1.388(4) . ? 
C13 C14 1.507(4) . ? 
C17 C20 1.509(4) . ? 
C18 C19 1.380(4) . ? 
C19 C21 1.367(4) . ? 
C21 C25 1.417(3) . ? 
C28 C1 1.515(4) . ? 
C28 C29 1.540(4) . ? 
 
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 
C39 O5 C11 119.2(2) . . ? 
C14 N8 C2 117.1(2) . . ? 
C17 N9 C8 126.1(2) . . ? 
C16 O4 C15 117.6(2) . . ? 
C20 N1 C3 115.6(3) . . ? 
C13 O7 C27 115.1(3) . . ? 
O8 N12 O9 124.3(3) . . ? 
O8 N12 C7 118.9(3) . . ? 
O9 N12 C7 116.7(3) . . ? 
N8 C2 C25 123.7(3) . . ? 
N8 C2 C8 116.4(3) . . ? 
C25 C2 C8 119.9(3) . . ? 
N1 C3 C7 121.1(3) . . ? 
N1 C3 C9 123.5(3) . . ? 
C7 C3 C9 115.4(3) . . ? 
O5 C39 C5 123.5(3) . . ? 
O5 C39 C25 117.3(2) . . ? 
C5 C39 C25 119.2(3) . . ? 
C16 C4 C20 117.9(3) . . ? 
C39 C5 C14 119.3(3) . . ? 
C12 C40 C9 120.3(3) . . ? 
C23 C7 C3 123.8(3) . . ? 
C23 C7 N12 117.1(3) . . ? 
C3 C7 N12 119.1(3) . . ? 
C18 C8 N9 124.1(3) . . ? 
C18 C8 C2 119.1(3) . . ? 
N9 C8 C2 116.8(2) . . ? 
C40 C9 C16 122.6(3) . . ? 
C40 C9 C3 120.5(3) . . ? 
C16 C9 C3 116.9(3) . . ? 
C24 C10 C15 113.0(3) . . ? 
C24 C10 C22 110.9(3) . . ? 
C15 C10 C22 107.8(3) . . ? 
O5 C11 C28 108.9(2) . . ? 
C40 C12 C23 120.8(3) . . ? 
O6 C13 O7 124.0(3) . . ? 
O6 C13 C14 122.2(3) . . ? 
O7 C13 C14 113.8(3) . . ? 
N8 C14 C5 124.7(3) . . ? 
N8 C14 C13 119.4(3) . . ? 
C5 C14 C13 116.0(3) . . ? 
O4 C15 C10 107.8(2) . . ? 
O4 C16 C4 125.6(3) . . ? 
O4 C16 C9 114.9(3) . . ? 
C4 C16 C9 119.6(3) . . ? 
O1 C17 N9 124.0(3) . . ? 
O1 C17 C20 119.6(3) . . ? 
N9 C17 C20 116.4(3) . . ? 
C8 C18 C19 121.0(3) . . ? 
C21 C19 C18 122.0(3) . . ? 
N1 C20 C4 126.5(3) . . ? 
N1 C20 C17 117.9(3) . . ? 
C4 C20 C17 115.6(3) . . ? 
C19 C21 C25 119.9(3) . . ? 
C19 C21 Br1 114.6(2) . . ? 
C25 C21 Br1 125.5(2) . . ? 
C7 C23 C12 119.2(3) . . ? 
C21 C25 C2 118.0(3) . . ? 
C21 C25 C39 126.1(3) . . ? 
C2 C25 C39 115.9(3) . . ? 
C11 C28 C1 113.0(3) . . ? 
C11 C28 C29 108.4(3) . . ? 
C1 C28 C29 109.9(3) . . ? 
 
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 N8 C2 C25 3.5(4) . . . . ? 
C14 N8 C2 C8 -177.1(3) . . . . ? 
C20 N1 C3 C7 178.4(3) . . . . ? 
C20 N1 C3 C9 0.4(4) . . . . ? 
C11 O5 C39 C5 -1.3(5) . . . . ? 
C11 O5 C39 C25 177.8(3) . . . . ? 
O5 C39 C5 C14 -179.0(3) . . . . ? 
C25 C39 C5 C14 1.9(5) . . . . ? 
N1 C3 C7 C23 -178.8(3) . . . . ? 
C9 C3 C7 C23 -0.7(5) . . . . ? 
N1 C3 C7 N12 1.8(5) . . . . ? 
C9 C3 C7 N12 180.0(3) . . . . ? 
O8 N12 C7 C23 -132.9(3) . . . . ? 
O9 N12 C7 C23 44.8(4) . . . . ? 
O8 N12 C7 C3 46.5(4) . . . . ? 
O9 N12 C7 C3 -135.8(3) . . . . ? 
C17 N9 C8 C18 -0.7(5) . . . . ? 
C17 N9 C8 C2 179.4(3) . . . . ? 
N8 C2 C8 C18 -178.8(3) . . . . ? 
C25 C2 C8 C18 0.6(5) . . . . ? 
N8 C2 C8 N9 1.1(4) . . . . ? 
C25 C2 C8 N9 -179.5(3) . . . . ? 
C12 C40 C9 C16 179.1(3) . . . . ? 
C12 C40 C9 C3 -0.1(5) . . . . ? 
N1 C3 C9 C40 178.9(3) . . . . ? 
C7 C3 C9 C40 0.8(4) . . . . ? 
N1 C3 C9 C16 -0.3(5) . . . . ? 
C7 C3 C9 C16 -178.4(3) . . . . ? 
C39 O5 C11 C28 176.4(3) . . . . ? 
C9 C40 C12 C23 -0.9(5) . . . . ? 
C27 O7 C13 O6 -1.6(5) . . . . ? 
C27 O7 C13 C14 178.6(3) . . . . ? 
C2 N8 C14 C5 -0.3(5) . . . . ? 
C2 N8 C14 C13 178.8(3) . . . . ? 
C39 C5 C14 N8 -2.5(5) . . . . ? 
C39 C5 C14 C13 178.4(3) . . . . ? 
O6 C13 C14 N8 -163.6(4) . . . . ? 
O7 C13 C14 N8 16.1(5) . . . . ? 
O6 C13 C14 C5 15.6(5) . . . . ? 
O7 C13 C14 C5 -164.7(3) . . . . ? 
C16 O4 C15 C10 -176.3(3) . . . . ? 
C24 C10 C15 O4 -53.1(4) . . . . ? 
C22 C10 C15 O4 -175.9(3) . . . . ? 
C15 O4 C16 C4 1.8(5) . . . . ? 
C15 O4 C16 C9 -178.5(3) . . . . ? 
C20 C4 C16 O4 178.6(3) . . . . ? 
C20 C4 C16 C9 -1.1(5) . . . . ? 
C40 C9 C16 O4 1.7(5) . . . . ? 
C3 C9 C16 O4 -179.1(3) . . . . ? 
C40 C9 C16 C4 -178.6(3) . . . . ? 
C3 C9 C16 C4 0.6(5) . . . . ? 
C8 N9 C17 O1 0.9(5) . . . . ? 
C8 N9 C17 C20 -178.3(3) . . . . ? 
N9 C8 C18 C19 -178.4(3) . . . . ? 
C2 C8 C18 C19 1.5(5) . . . . ? 
C8 C18 C19 C21 -1.3(5) . . . . ? 
C3 N1 C20 C4 -1.0(5) . . . . ? 
C3 N1 C20 C17 -179.7(3) . . . . ? 
C16 C4 C20 N1 1.3(5) . . . . ? 
C16 C4 C20 C17 -179.9(3) . . . . ? 
O1 C17 C20 N1 179.6(3) . . . . ? 
N9 C17 C20 N1 -1.1(4) . . . . ? 
O1 C17 C20 C4 0.8(5) . . . . ? 
N9 C17 C20 C4 -179.9(3) . . . . ? 
C18 C19 C21 C25 -1.0(5) . . . . ? 
C18 C19 C21 Br1 177.8(3) . . . . ? 
C3 C7 C23 C12 -0.3(5) . . . . ? 
N12 C7 C23 C12 179.1(3) . . . . ? 
C40 C12 C23 C7 1.1(5) . . . . ? 
C19 C21 C25 C2 3.1(4) . . . . ? 
Br1 C21 C25 C2 -175.6(2) . . . . ? 
C19 C21 C25 C39 -176.5(3) . . . . ? 
Br1 C21 C25 C39 4.8(5) . . . . ? 
N8 C2 C25 C21 176.5(3) . . . . ? 
C8 C2 C25 C21 -2.9(4) . . . . ? 
N8 C2 C25 C39 -3.9(4) . . . . ? 
C8 C2 C25 C39 176.8(3) . . . . ? 
O5 C39 C25 C21 1.5(5) . . . . ? 
C5 C39 C25 C21 -179.4(3) . . . . ? 
O5 C39 C25 C2 -178.1(3) . . . . ? 
C5 C39 C25 C2 1.0(4) . . . . ? 
O5 C11 C28 C1 -60.5(3) . . . . ? 
O5 C11 C28 C29 177.4(3) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.910 
_diffrn_reflns_theta_full              72.05 
_diffrn_measured_fraction_theta_full   0.910 
_refine_diff_density_max    0.770 
_refine_diff_density_min   -0.518 
_refine_diff_density_rms    0.069 
