  
data_080709a 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C25 H20 N4 S2' 
_chemical_formula_weight          440.57 
  
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' 
 'S'  'S'   0.1246   0.1234 
 '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                    11.0619(12) 
_cell_length_b                    11.2598(13) 
_cell_length_c                    17.5329(19) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  93.6620(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      2179.3(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     298(2) 
_cell_measurement_reflns_used     459 
_cell_measurement_theta_min       2.243 
_cell_measurement_theta_max       28.145 
  
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.13 
_exptl_crystal_size_mid           0.12 
_exptl_crystal_size_min           0.03 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.343 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              920 
_exptl_absorpt_coefficient_mu     0.265 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.9664 
_exptl_absorpt_correction_T_max   0.9921 
_exptl_absorpt_process_details    sadabs 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       298(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   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             11238 
_diffrn_reflns_av_R_equivalents   0.2742 
_diffrn_reflns_av_sigmaI/netI     0.3796 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -8 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          2.12 
_diffrn_reflns_theta_max          25.01 
_reflns_number_total              3841 
_reflns_number_gt                 905 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_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)+(0.0000P)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_number_reflns          3841 
_refine_ls_number_parameters      294 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.3127 
_refine_ls_R_factor_gt            0.0665 
_refine_ls_wR_factor_ref          0.1204 
_refine_ls_wR_factor_gt           0.0863 
_refine_ls_goodness_of_fit_ref    0.808 
_refine_ls_restrained_S_all       0.808 
_refine_ls_shift/su_max           0.001 
_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 0.7365(5) 0.5675(5) 0.3371(3) 0.0507(17) Uani 1 1 d . . . 
N2 N 0.3881(5) 0.5159(4) 0.3938(3) 0.0491(17) Uani 1 1 d . . . 
N3 N 0.2510(5) 0.5199(4) 0.4877(3) 0.0641(19) Uani 1 1 d . . . 
H3A H 0.2128 0.4615 0.4656 0.077 Uiso 1 1 calc R . . 
H3B H 0.2255 0.5499 0.5288 0.077 Uiso 1 1 calc R . . 
N4 N 0.3230(6) 0.7642(6) 0.6087(4) 0.087(2) Uani 1 1 d . . . 
S1 S 0.6281(5) 0.9289(5) 0.4567(3) 0.0608(16) Uani 0.671(8) 1 d P A 1 
S2 S 0.3683(5) 0.2698(6) 0.1436(4) 0.0645(14) Uani 0.726(8) 1 d P B 1 
C18' C 0.651(4) 0.904(5) 0.482(3) 0.0608(16) Uani 0.329(8) 1 d P A 2 
H18' H 0.6480 0.9223 0.4303 0.073 Uiso 0.329(8) 1 calc PR A 2 
C23' C 0.400(5) 0.293(6) 0.133(4) 0.0645(14) Uani 0.274(8) 1 d P B 2 
H23' H 0.3372 0.2540 0.1554 0.077 Uiso 0.274(8) 1 calc PR B 2 
C1 C 0.6576(6) 0.5264(5) 0.2716(4) 0.055(2) Uani 1 1 d . . . 
H1A H 0.6917 0.4549 0.2508 0.066 Uiso 1 1 calc R . . 
H1B H 0.6548 0.5867 0.2320 0.066 Uiso 1 1 calc R . . 
C2 C 0.5289(7) 0.5006(6) 0.2939(4) 0.048(2) Uani 1 1 d . . . 
C3 C 0.4934(7) 0.5560(6) 0.3658(4) 0.048(2) Uani 1 1 d . . . 
C4 C 0.3525(7) 0.5652(7) 0.4573(4) 0.050(2) Uani 1 1 d . . . 
C5 C 0.4170(7) 0.6611(6) 0.4941(4) 0.049(2) Uani 1 1 d . . . 
C6 C 0.5238(7) 0.7031(6) 0.4646(4) 0.050(2) Uani 1 1 d . A . 
C7 C 0.5644(7) 0.6485(6) 0.3993(4) 0.047(2) Uani 1 1 d . . . 
C8 C 0.6853(6) 0.6763(6) 0.3669(4) 0.054(2) Uani 1 1 d . . . 
H8A H 0.6741 0.7345 0.3263 0.065 Uiso 1 1 calc R . . 
H8B H 0.7405 0.7093 0.4067 0.065 Uiso 1 1 calc R . . 
C9 C 0.8575(6) 0.5935(6) 0.3121(3) 0.058(2) Uani 1 1 d . . . 
H9A H 0.9009 0.6406 0.3512 0.069 Uiso 1 1 calc R . . 
H9B H 0.8489 0.6416 0.2661 0.069 Uiso 1 1 calc R . . 
C10 C 0.9316(7) 0.4877(7) 0.2961(5) 0.053(2) Uani 1 1 d . . . 
C11 C 0.9439(7) 0.3925(8) 0.3448(4) 0.077(3) Uani 1 1 d . . . 
H11 H 0.9001 0.3928 0.3884 0.092 Uiso 1 1 calc R . . 
C12 C 1.0183(8) 0.2955(8) 0.3327(5) 0.086(3) Uani 1 1 d . . . 
H12 H 1.0220 0.2324 0.3671 0.103 Uiso 1 1 calc R . . 
C13 C 1.0862(7) 0.2934(8) 0.2696(5) 0.071(3) Uani 1 1 d . . . 
H13 H 1.1376 0.2300 0.2612 0.085 Uiso 1 1 calc R . . 
C14 C 1.0767(7) 0.3857(8) 0.2197(5) 0.073(3) Uani 1 1 d . . . 
H14 H 1.1208 0.3855 0.1763 0.087 Uiso 1 1 calc R . . 
C15 C 1.0007(7) 0.4804(7) 0.2337(4) 0.070(3) Uani 1 1 d . . . 
H15 H 0.9963 0.5428 0.1989 0.084 Uiso 1 1 calc R . . 
C16 C 0.3672(7) 0.7183(7) 0.5591(5) 0.057(2) Uani 1 1 d . . . 
C17 C 0.5961(6) 0.8007(7) 0.5036(5) 0.051(2) Uani 1 1 d . . . 
C18 C 0.652(4) 0.810(3) 0.576(2) 0.070(4) Uani 0.671(8) 1 d P A 1 
H18 H 0.6460 0.7496 0.6114 0.084 Uiso 0.671(8) 1 calc PR A 1 
S1' S 0.652(2) 0.7784(18) 0.5943(12) 0.070(4) Uani 0.329(8) 1 d P A 2 
C19 C 0.7168(7) 0.9112(9) 0.5947(5) 0.077(3) Uani 1 1 d . . . 
H19 H 0.7581 0.9279 0.6413 0.093 Uiso 1 1 calc R A 1 
C20 C 0.7090(7) 0.9815(7) 0.5322(5) 0.067(3) Uani 1 1 d . A . 
H20 H 0.7469 1.0552 0.5315 0.080 Uiso 1 1 calc R C 1 
C21 C 0.4488(6) 0.4354(6) 0.2493(4) 0.052(2) Uani 1 1 d . B . 
H21 H 0.3736 0.4236 0.2689 0.063 Uiso 1 1 calc R . . 
C22 C 0.4642(7) 0.3814(6) 0.1748(4) 0.049(2) Uani 1 1 d . . . 
C23 C 0.537(3) 0.409(3) 0.114(2) 0.059(4) Uani 0.726(8) 1 d P B 1 
H23 H 0.5932 0.4705 0.1180 0.071 Uiso 0.726(8) 1 calc PR B 1 
S2' S 0.571(2) 0.430(2) 0.1182(17) 0.059(4) Uani 0.274(8) 1 d P B 2 
C24 C 0.5201(7) 0.3397(7) 0.0489(4) 0.066(2) Uani 1 1 d . . . 
H24 H 0.5637 0.3458 0.0054 0.079 Uiso 1 1 calc R B 1 
C25 C 0.4289(7) 0.2616(7) 0.0595(5) 0.065(2) Uani 1 1 d . B . 
H25 H 0.4023 0.2073 0.0221 0.078 Uiso 1 1 calc R D 1 
  
  
_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 C8 1.460(7) . ? 
N1 C9 1.465(6) . ? 
N1 C1 1.473(7) . ? 
N2 C4 1.326(7) . ? 
N2 C3 1.369(7) . ? 
N3 C4 1.372(7) . ? 
N3 H3A 0.8600 . ? 
N3 H3B 0.8600 . ? 
N4 C16 1.147(7) . ? 
S1 C20 1.659(11) . ? 
S1 C17 1.709(10) . ? 
S2 C25 1.662(11) . ? 
S2 C22 1.711(11) . ? 
C18' C20 1.37(5) . ? 
C18' C17 1.37(5) . ? 
C18' H18' 0.9300 . ? 
C23' C25 1.40(7) . ? 
C23' C22 1.40(7) . ? 
C23' H23' 0.9300 . ? 
C1 C2 1.528(8) . ? 
C1 H1A 0.9700 . ? 
C1 H1B 0.9700 . ? 
C2 C21 1.359(8) . ? 
C2 C3 1.483(8) . ? 
C3 C7 1.410(8) . ? 
C4 C5 1.425(8) . ? 
C5 C6 1.402(8) . ? 
C5 C16 1.449(9) . ? 
C6 C7 1.399(8) . ? 
C6 C17 1.498(9) . ? 
C7 C8 1.519(8) . ? 
C8 H8A 0.9700 . ? 
C8 H8B 0.9700 . ? 
C9 C10 1.483(8) . ? 
C9 H9A 0.9700 . ? 
C9 H9B 0.9700 . ? 
C10 C11 1.373(8) . ? 
C10 C15 1.375(8) . ? 
C11 C12 1.391(9) . ? 
C11 H11 0.9300 . ? 
C12 C13 1.378(8) . ? 
C12 H12 0.9300 . ? 
C13 C14 1.358(8) . ? 
C13 H13 0.9300 . ? 
C14 C15 1.390(8) . ? 
C14 H14 0.9300 . ? 
C15 H15 0.9300 . ? 
C17 C18 1.38(4) . ? 
C17 S1' 1.69(2) . ? 
C18 C19 1.37(4) . ? 
C18 H18 0.9300 . ? 
S1' C19 1.66(2) . ? 
C19 C20 1.350(9) . ? 
C19 H19 0.9300 . ? 
C20 H20 0.9300 . ? 
C21 C22 1.460(7) . ? 
C21 H21 0.9300 . ? 
C22 C23 1.41(3) . ? 
C22 S2' 1.69(3) . ? 
C23 C24 1.39(3) . ? 
C23 H23 0.9300 . ? 
S2' C24 1.66(3) . ? 
C24 C25 1.360(8) . ? 
C24 H24 0.9300 . ? 
C25 H25 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 N1 C9 108.8(5) . . ? 
C8 N1 C1 108.6(5) . . ? 
C9 N1 C1 109.6(5) . . ? 
C4 N2 C3 117.9(6) . . ? 
C4 N3 H3A 120.0 . . ? 
C4 N3 H3B 120.0 . . ? 
H3A N3 H3B 120.0 . . ? 
C20 S1 C17 92.1(4) . . ? 
C25 S2 C22 92.7(4) . . ? 
C20 C18' C17 124(3) . . ? 
C20 C18' H18' 117.9 . . ? 
C17 C18' H18' 117.9 . . ? 
C25 C23' C22 122(4) . . ? 
C25 C23' H23' 119.1 . . ? 
C22 C23' H23' 119.1 . . ? 
N1 C1 C2 112.0(6) . . ? 
N1 C1 H1A 109.2 . . ? 
C2 C1 H1A 109.2 . . ? 
N1 C1 H1B 109.2 . . ? 
C2 C1 H1B 109.2 . . ? 
H1A C1 H1B 107.9 . . ? 
C21 C2 C3 121.2(7) . . ? 
C21 C2 C1 122.6(7) . . ? 
C3 C2 C1 116.1(6) . . ? 
N2 C3 C7 124.0(7) . . ? 
N2 C3 C2 116.3(7) . . ? 
C7 C3 C2 119.6(7) . . ? 
N2 C4 N3 117.6(7) . . ? 
N2 C4 C5 122.0(7) . . ? 
N3 C4 C5 120.3(7) . . ? 
C6 C5 C4 119.9(7) . . ? 
C6 C5 C16 120.7(7) . . ? 
C4 C5 C16 119.3(7) . . ? 
C7 C6 C5 118.4(7) . . ? 
C7 C6 C17 120.4(7) . . ? 
C5 C6 C17 121.2(7) . . ? 
C6 C7 C3 117.8(7) . . ? 
C6 C7 C8 123.5(7) . . ? 
C3 C7 C8 118.5(7) . . ? 
N1 C8 C7 109.4(5) . . ? 
N1 C8 H8A 109.8 . . ? 
C7 C8 H8A 109.8 . . ? 
N1 C8 H8B 109.8 . . ? 
C7 C8 H8B 109.8 . . ? 
H8A C8 H8B 108.2 . . ? 
N1 C9 C10 115.0(6) . . ? 
N1 C9 H9A 108.5 . . ? 
C10 C9 H9A 108.5 . . ? 
N1 C9 H9B 108.5 . . ? 
C10 C9 H9B 108.5 . . ? 
H9A C9 H9B 107.5 . . ? 
C11 C10 C15 114.2(7) . . ? 
C11 C10 C9 122.9(7) . . ? 
C15 C10 C9 122.7(8) . . ? 
C10 C11 C12 123.7(8) . . ? 
C10 C11 H11 118.2 . . ? 
C12 C11 H11 118.2 . . ? 
C13 C12 C11 119.6(8) . . ? 
C13 C12 H12 120.2 . . ? 
C11 C12 H12 120.2 . . ? 
C14 C13 C12 118.8(8) . . ? 
C14 C13 H13 120.6 . . ? 
C12 C13 H13 120.6 . . ? 
C13 C14 C15 119.7(8) . . ? 
C13 C14 H14 120.1 . . ? 
C15 C14 H14 120.1 . . ? 
C10 C15 C14 124.1(8) . . ? 
C10 C15 H15 118.0 . . ? 
C14 C15 H15 118.0 . . ? 
N4 C16 C5 177.0(9) . . ? 
C18' C17 C18 90(2) . . ? 
C18' C17 C6 137(2) . . ? 
C18 C17 C6 132.2(15) . . ? 
C18' C17 S1' 104(2) . . ? 
C18 C17 S1' 14.0(19) . . ? 
C6 C17 S1' 118.2(8) . . ? 
C18' C17 S1 17(2) . . ? 
C18 C17 S1 106.3(15) . . ? 
C6 C17 S1 121.4(6) . . ? 
S1' C17 S1 120.3(8) . . ? 
C19 C18 C17 118.8(19) . . ? 
C19 C18 H18 120.6 . . ? 
C17 C18 H18 120.6 . . ? 
C19 S1' C17 90.1(7) . . ? 
C20 C19 C18 106.6(16) . . ? 
C20 C19 S1' 121.3(10) . . ? 
C18 C19 S1' 15(2) . . ? 
C20 C19 H19 126.7 . . ? 
C18 C19 H19 126.7 . . ? 
S1' C19 H19 112.0 . . ? 
C19 C20 C18' 99(2) . . ? 
C19 C20 S1 116.2(7) . . ? 
C18' C20 S1 18.8(18) . . ? 
C19 C20 H20 121.9 . . ? 
C18' C20 H20 139.0 . . ? 
S1 C20 H20 121.9 . . ? 
C2 C21 C22 129.1(7) . . ? 
C2 C21 H21 115.5 . . ? 
C22 C21 H21 115.5 . . ? 
C23' C22 C23 93(3) . . ? 
C23' C22 C21 133(3) . . ? 
C23 C22 C21 133.4(15) . . ? 
C23' C22 S2' 106(3) . . ? 
C23 C22 S2' 13.2(19) . . ? 
C21 C22 S2' 121.1(9) . . ? 
C23' C22 S2 14(3) . . ? 
C23 C22 S2 107.1(14) . . ? 
C21 C22 S2 119.1(6) . . ? 
S2' C22 S2 119.8(9) . . ? 
C24 C23 C22 116.4(18) . . ? 
C24 C23 H23 121.8 . . ? 
C22 C23 H23 121.8 . . ? 
C24 S2' C22 90.5(9) . . ? 
C25 C24 C23 108.2(14) . . ? 
C25 C24 S2' 121.3(11) . . ? 
C23 C24 S2' 13.8(19) . . ? 
C25 C24 H24 125.9 . . ? 
C23 C24 H24 125.9 . . ? 
S2' C24 H24 112.6 . . ? 
C24 C25 C23' 100(2) . . ? 
C24 C25 S2 115.5(7) . . ? 
C23' C25 S2 15(3) . . ? 
C24 C25 H25 122.3 . . ? 
C23' C25 H25 137.5 . . ? 
S2 C25 H25 122.3 . . ? 
  
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 
C8 N1 C1 C2 -59.9(7) . . . . ? 
C9 N1 C1 C2 -178.7(5) . . . . ? 
N1 C1 C2 C21 -163.5(7) . . . . ? 
N1 C1 C2 C3 19.5(8) . . . . ? 
C4 N2 C3 C7 -1.7(10) . . . . ? 
C4 N2 C3 C2 -178.7(6) . . . . ? 
C21 C2 C3 N2 15.0(10) . . . . ? 
C1 C2 C3 N2 -168.0(6) . . . . ? 
C21 C2 C3 C7 -162.2(7) . . . . ? 
C1 C2 C3 C7 14.9(9) . . . . ? 
C3 N2 C4 N3 -176.1(6) . . . . ? 
C3 N2 C4 C5 3.1(10) . . . . ? 
N2 C4 C5 C6 -2.2(11) . . . . ? 
N3 C4 C5 C6 177.0(6) . . . . ? 
N2 C4 C5 C16 174.2(6) . . . . ? 
N3 C4 C5 C16 -6.5(10) . . . . ? 
C4 C5 C6 C7 -0.3(10) . . . . ? 
C16 C5 C6 C7 -176.7(7) . . . . ? 
C4 C5 C6 C17 -177.7(6) . . . . ? 
C16 C5 C6 C17 5.9(11) . . . . ? 
C5 C6 C7 C3 1.6(10) . . . . ? 
C17 C6 C7 C3 179.1(6) . . . . ? 
C5 C6 C7 C8 -173.0(6) . . . . ? 
C17 C6 C7 C8 4.5(10) . . . . ? 
N2 C3 C7 C6 -0.7(11) . . . . ? 
C2 C3 C7 C6 176.2(6) . . . . ? 
N2 C3 C7 C8 174.2(6) . . . . ? 
C2 C3 C7 C8 -8.9(10) . . . . ? 
C9 N1 C8 C7 -175.3(5) . . . . ? 
C1 N1 C8 C7 65.5(6) . . . . ? 
C6 C7 C8 N1 143.3(6) . . . . ? 
C3 C7 C8 N1 -31.2(8) . . . . ? 
C8 N1 C9 C10 167.3(6) . . . . ? 
C1 N1 C9 C10 -74.1(7) . . . . ? 
N1 C9 C10 C11 -47.2(10) . . . . ? 
N1 C9 C10 C15 137.6(7) . . . . ? 
C15 C10 C11 C12 -0.7(13) . . . . ? 
C9 C10 C11 C12 -176.4(7) . . . . ? 
C10 C11 C12 C13 1.3(14) . . . . ? 
C11 C12 C13 C14 -1.4(13) . . . . ? 
C12 C13 C14 C15 1.0(13) . . . . ? 
C11 C10 C15 C14 0.3(12) . . . . ? 
C9 C10 C15 C14 176.0(7) . . . . ? 
C13 C14 C15 C10 -0.4(13) . . . . ? 
C6 C5 C16 N4 125(17) . . . . ? 
C4 C5 C16 N4 -51(17) . . . . ? 
C20 C18' C17 C18 -13(4) . . . . ? 
C20 C18' C17 C6 177.3(17) . . . . ? 
C20 C18' C17 S1' -15(4) . . . . ? 
C20 C18' C17 S1 145(10) . . . . ? 
C7 C6 C17 C18' 49(3) . . . . ? 
C5 C6 C17 C18' -134(3) . . . . ? 
C7 C6 C17 C18 -118(2) . . . . ? 
C5 C6 C17 C18 60(3) . . . . ? 
C7 C6 C17 S1' -117.4(12) . . . . ? 
C5 C6 C17 S1' 60.0(13) . . . . ? 
C7 C6 C17 S1 59.5(9) . . . . ? 
C5 C6 C17 S1 -123.1(7) . . . . ? 
C20 S1 C17 C18' -23(7) . . . . ? 
C20 S1 C17 C18 0.3(19) . . . . ? 
C20 S1 C17 C6 -177.7(6) . . . . ? 
C20 S1 C17 S1' -0.8(11) . . . . ? 
C18' C17 C18 C19 7(4) . . . . ? 
C6 C17 C18 C19 177.5(16) . . . . ? 
S1' C17 C18 C19 176(13) . . . . ? 
S1 C17 C18 C19 0(4) . . . . ? 
C18' C17 S1' C19 8(2) . . . . ? 
C18 C17 S1' C19 -3(10) . . . . ? 
C6 C17 S1' C19 178.4(7) . . . . ? 
S1 C17 S1' C19 1.4(14) . . . . ? 
C17 C18 C19 C20 0(4) . . . . ? 
C17 C18 C19 S1' -176(13) . . . . ? 
C17 S1' C19 C20 -1.7(15) . . . . ? 
C17 S1' C19 C18 3(9) . . . . ? 
C18 C19 C20 C18' -7(3) . . . . ? 
S1' C19 C20 C18' -5(2) . . . . ? 
C18 C19 C20 S1 0(2) . . . . ? 
S1' C19 C20 S1 1.6(14) . . . . ? 
C17 C18' C20 C19 14(4) . . . . ? 
C17 C18' C20 S1 -147(10) . . . . ? 
C17 S1 C20 C19 -0.4(7) . . . . ? 
C17 S1 C20 C18' 21(7) . . . . ? 
C3 C2 C21 C22 175.4(6) . . . . ? 
C1 C2 C21 C22 -1.4(12) . . . . ? 
C25 C23' C22 C23 3(6) . . . . ? 
C25 C23' C22 C21 176(3) . . . . ? 
C25 C23' C22 S2' -1(6) . . . . ? 
C25 C23' C22 S2 -177(17) . . . . ? 
C2 C21 C22 C23' 163(4) . . . . ? 
C2 C21 C22 C23 -27(2) . . . . ? 
C2 C21 C22 S2' -21.0(16) . . . . ? 
C2 C21 C22 S2 161.1(7) . . . . ? 
C25 S2 C22 C23' 2(12) . . . . ? 
C25 S2 C22 C23 2.2(17) . . . . ? 
C25 S2 C22 C21 176.0(5) . . . . ? 
C25 S2 C22 S2' -1.9(13) . . . . ? 
C23' C22 C23 C24 -3(4) . . . . ? 
C21 C22 C23 C24 -175.7(13) . . . . ? 
S2' C22 C23 C24 161(14) . . . . ? 
S2 C22 C23 C24 -3(3) . . . . ? 
C23' C22 S2' C24 2(3) . . . . ? 
C23 C22 S2' C24 -14(10) . . . . ? 
C21 C22 S2' C24 -174.5(7) . . . . ? 
S2 C22 S2' C24 3.3(17) . . . . ? 
C22 C23 C24 C25 3(3) . . . . ? 
C22 C23 C24 S2' -161(13) . . . . ? 
C22 S2' C24 C25 -4.1(18) . . . . ? 
C22 S2' C24 C23 14(10) . . . . ? 
C23 C24 C25 C23' 0(3) . . . . ? 
S2' C24 C25 C23' 4(3) . . . . ? 
C23 C24 C25 S2 -0.8(19) . . . . ? 
S2' C24 C25 S2 3.6(15) . . . . ? 
C22 C23' C25 C24 -2(6) . . . . ? 
C22 C23' C25 S2 177(16) . . . . ? 
C22 S2 C25 C24 -0.9(7) . . . . ? 
C22 S2 C25 C23' -2(11) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              25.01 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    0.179 
_refine_diff_density_min   -0.195 
_refine_diff_density_rms    0.050 
