data_1 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C22 H21 Cl N4 O4 S' 
_chemical_formula_weight          472.94 
  
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' 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 '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)/c 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
  
_cell_length_a                    18.2038(19) 
_cell_length_b                    8.0092(8) 
_cell_length_c                    15.4024(16) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  107.112(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      2146.2(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     298(2) 
_cell_measurement_reflns_used     9183 
_cell_measurement_theta_min       2.34 
_cell_measurement_theta_max       28.11 
  
_exptl_crystal_description        BLOCK 
_exptl_crystal_colour             YELLOW 
_exptl_crystal_size_max           0.30 
_exptl_crystal_size_mid           0.26 
_exptl_crystal_size_min           0.24 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.464 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              984 
_exptl_absorpt_coefficient_mu     0.314 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.9117 
_exptl_absorpt_correction_T_max   0.9285 
_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             22006 
_diffrn_reflns_av_R_equivalents   0.0714 
_diffrn_reflns_av_sigmaI/netI     0.0652 
_diffrn_reflns_limit_h_min        -23 
_diffrn_reflns_limit_h_max        24 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          2.34 
_diffrn_reflns_theta_max          28.30 
_reflns_number_total              5257 
_reflns_number_gt                 3364 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_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 F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0918P)^2^+0.5960P] where P=(Fo^2^+2Fc^2^)/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          5257 
_refine_ls_number_parameters      289 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1114 
_refine_ls_R_factor_gt            0.0634 
_refine_ls_wR_factor_ref          0.1739 
_refine_ls_wR_factor_gt           0.1475 
_refine_ls_goodness_of_fit_ref    1.037 
_refine_ls_restrained_S_all       1.037 
_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 
C1 C -0.01545(16) -0.9068(4) 0.3788(2) 0.0462(7) Uani 1 1 d . . . 
H1A H -0.0434 -1.0028 0.3910 0.055 Uiso 1 1 calc R . . 
H1B H 0.0097 -0.9394 0.3339 0.055 Uiso 1 1 calc R . . 
C2 C -0.06994(15) -0.7695(4) 0.3421(2) 0.0437(7) Uani 1 1 d . . . 
H2A H -0.1085 -0.8070 0.2876 0.052 Uiso 1 1 calc R . . 
H2B H -0.0959 -0.7382 0.3864 0.052 Uiso 1 1 calc R . . 
C3 C 0.06874(15) -0.6984(3) 0.45878(18) 0.0360(6) Uani 1 1 d . . . 
C4 C 0.13290(16) -0.6507(3) 0.52786(19) 0.0411(7) Uani 1 1 d . . . 
H4 H 0.1546 -0.7238 0.5754 0.049 Uiso 1 1 calc R . . 
C5 C 0.16474(15) -0.4947(3) 0.52635(18) 0.0383(6) Uani 1 1 d . . . 
H5 H 0.2077 -0.4624 0.5731 0.046 Uiso 1 1 calc R . . 
C6 C 0.13264(14) -0.3857(3) 0.45492(17) 0.0314(5) Uani 1 1 d . . . 
C7 C 0.06631(15) -0.4325(3) 0.38771(18) 0.0368(6) Uani 1 1 d . . . 
H7 H 0.0435 -0.3586 0.3410 0.044 Uiso 1 1 calc R . . 
C8 C 0.03425(14) -0.5867(3) 0.38991(17) 0.0339(6) Uani 1 1 d . . . 
C9 C 0.16825(14) -0.2252(3) 0.44948(17) 0.0325(6) Uani 1 1 d . . . 
C10 C 0.18677(14) 0.0006(3) 0.38664(18) 0.0331(6) Uani 1 1 d . . . 
C11 C 0.23697(15) 0.2989(3) 0.35645(18) 0.0359(6) Uani 1 1 d . . . 
H11A H 0.2238 0.3413 0.4090 0.043 Uiso 1 1 calc R . . 
H11B H 0.2883 0.2518 0.3765 0.043 Uiso 1 1 calc R . . 
C12 C 0.23286(13) 0.4367(3) 0.28809(18) 0.0320(6) Uani 1 1 d . . . 
C13 C 0.33975(15) 0.5807(4) 0.40132(19) 0.0416(7) Uani 1 1 d . . . 
H13A H 0.3320 0.4961 0.4428 0.050 Uiso 1 1 calc R . . 
H13B H 0.3390 0.6892 0.4291 0.050 Uiso 1 1 calc R . . 
C14 C 0.41663(14) 0.5540(3) 0.38414(18) 0.0384(6) Uani 1 1 d . . . 
H14A H 0.4576 0.5650 0.4408 0.046 Uiso 1 1 calc R . . 
H14B H 0.4188 0.4420 0.3610 0.046 Uiso 1 1 calc R . . 
C15 C 0.36561(14) 0.6646(3) 0.23226(18) 0.0358(6) Uani 1 1 d . . . 
H15A H 0.3665 0.5552 0.2056 0.043 Uiso 1 1 calc R . . 
H15B H 0.3732 0.7477 0.1899 0.043 Uiso 1 1 calc R . . 
C16 C 0.28865(15) 0.6924(3) 0.2490(2) 0.0414(7) Uani 1 1 d . . . 
H16A H 0.2863 0.8049 0.2713 0.050 Uiso 1 1 calc R . . 
H16B H 0.2477 0.6799 0.1925 0.050 Uiso 1 1 calc R . . 
C17 C 0.50355(14) 0.6715(3) 0.31065(18) 0.0314(6) Uani 1 1 d . . . 
C18 C 0.56497(14) 0.7345(3) 0.38015(18) 0.0341(6) Uani 1 1 d . . . 
C19 C 0.64019(15) 0.7281(4) 0.3762(2) 0.0415(7) Uani 1 1 d . . . 
H19 H 0.6801 0.7695 0.4239 0.050 Uiso 1 1 calc R . . 
C20 C 0.65515(16) 0.6600(3) 0.3010(2) 0.0439(7) Uani 1 1 d . . . 
H20 H 0.7054 0.6537 0.2982 0.053 Uiso 1 1 calc R . . 
C21 C 0.59573(17) 0.6013(4) 0.2303(2) 0.0443(7) Uani 1 1 d . . . 
H21 H 0.6058 0.5569 0.1791 0.053 Uiso 1 1 calc R . . 
C22 C 0.52086(16) 0.6078(3) 0.23475(19) 0.0392(6) Uani 1 1 d . . . 
H22 H 0.4812 0.5688 0.1859 0.047 Uiso 1 1 calc R . . 
Cl1 Cl 0.54869(4) 0.83097(10) 0.47383(5) 0.0494(2) Uani 1 1 d . . . 
N1 N 0.22439(15) -0.1518(3) 0.50671(17) 0.0479(6) Uani 1 1 d . . . 
N2 N 0.23693(13) -0.0007(3) 0.46537(17) 0.0481(6) Uani 1 1 d . . . 
N3 N 0.27816(12) 0.5714(3) 0.31570(15) 0.0381(5) Uani 1 1 d . . . 
N4 N 0.42775(11) 0.6765(3) 0.31820(14) 0.0316(5) Uani 1 1 d . . . 
O1 O 0.04156(12) -0.8568(2) 0.46111(14) 0.0511(6) Uani 1 1 d . . . 
O2 O -0.03039(11) -0.6278(2) 0.32113(13) 0.0460(5) Uani 1 1 d . . . 
O3 O 0.14101(10) -0.1361(2) 0.37110(12) 0.0357(4) Uani 1 1 d . . . 
O4 O 0.18869(10) 0.4244(2) 0.21092(13) 0.0449(5) Uani 1 1 d . . . 
S1 S 0.16831(4) 0.14334(8) 0.29820(5) 0.0390(2) Uani 1 1 d . . . 
  
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
C1 0.0442(17) 0.0451(16) 0.0479(17) 0.0065(14) 0.0113(14) -0.0122(13) 
C2 0.0341(15) 0.0488(16) 0.0513(17) -0.0008(14) 0.0174(13) -0.0113(13) 
C3 0.0376(14) 0.0367(14) 0.0362(14) 0.0049(12) 0.0146(12) -0.0043(12) 
C4 0.0461(17) 0.0423(15) 0.0343(15) 0.0087(12) 0.0112(13) 0.0004(12) 
C5 0.0362(14) 0.0443(15) 0.0320(14) -0.0027(12) 0.0062(11) -0.0012(12) 
C6 0.0319(13) 0.0330(13) 0.0314(13) -0.0028(11) 0.0126(11) 0.0000(10) 
C7 0.0380(15) 0.0337(13) 0.0395(15) 0.0067(12) 0.0127(12) 0.0014(11) 
C8 0.0285(13) 0.0396(14) 0.0332(14) 0.0021(12) 0.0088(11) -0.0009(11) 
C9 0.0314(13) 0.0352(13) 0.0302(13) -0.0025(11) 0.0080(11) -0.0002(11) 
C10 0.0294(13) 0.0328(13) 0.0398(15) -0.0041(11) 0.0142(11) -0.0049(11) 
C11 0.0327(14) 0.0366(14) 0.0425(15) -0.0016(12) 0.0175(12) -0.0058(11) 
C12 0.0223(12) 0.0341(13) 0.0420(15) -0.0022(12) 0.0133(11) -0.0001(10) 
C13 0.0395(15) 0.0452(15) 0.0414(15) -0.0001(13) 0.0141(12) -0.0126(13) 
C14 0.0332(14) 0.0391(14) 0.0394(15) 0.0068(12) 0.0053(12) -0.0045(12) 
C15 0.0294(13) 0.0381(14) 0.0376(14) 0.0047(11) 0.0064(11) -0.0031(11) 
C16 0.0297(14) 0.0397(14) 0.0534(17) 0.0114(13) 0.0101(12) -0.0020(11) 
C17 0.0277(13) 0.0268(12) 0.0400(14) 0.0064(11) 0.0103(11) 0.0006(10) 
C18 0.0339(14) 0.0313(13) 0.0377(14) 0.0016(11) 0.0113(11) -0.0024(11) 
C19 0.0285(14) 0.0452(16) 0.0478(16) 0.0080(13) 0.0064(12) -0.0043(12) 
C20 0.0305(14) 0.0474(16) 0.0585(19) 0.0110(14) 0.0202(14) 0.0029(12) 
C21 0.0488(17) 0.0425(15) 0.0499(17) 0.0003(14) 0.0272(15) 0.0043(13) 
C22 0.0373(15) 0.0375(14) 0.0438(16) -0.0029(12) 0.0133(12) -0.0015(11) 
Cl1 0.0476(4) 0.0587(5) 0.0416(4) -0.0114(3) 0.0129(3) -0.0056(3) 
N1 0.0477(15) 0.0439(14) 0.0460(14) 0.0021(11) 0.0041(12) -0.0100(11) 
N2 0.0454(14) 0.0433(14) 0.0499(15) 0.0009(12) 0.0053(12) -0.0138(11) 
N3 0.0296(11) 0.0420(12) 0.0412(13) 0.0022(10) 0.0080(10) -0.0088(10) 
N4 0.0236(10) 0.0353(11) 0.0355(12) 0.0036(9) 0.0081(9) -0.0022(8) 
O1 0.0548(13) 0.0456(12) 0.0461(12) 0.0134(9) 0.0043(10) -0.0167(9) 
O2 0.0351(10) 0.0468(11) 0.0481(12) 0.0101(9) 0.0000(9) -0.0098(8) 
O3 0.0347(10) 0.0341(10) 0.0370(10) -0.0005(8) 0.0088(8) -0.0077(8) 
O4 0.0359(11) 0.0447(11) 0.0493(12) 0.0045(10) 0.0050(9) -0.0045(9) 
S1 0.0358(4) 0.0385(4) 0.0433(4) 0.0015(3) 0.0125(3) -0.0091(3) 
  
_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 
C1 O1 1.439(3) . ? 
C1 C2 1.477(4) . ? 
C1 H1A 0.9700 . ? 
C1 H1B 0.9700 . ? 
C2 O2 1.431(3) . ? 
C2 H2A 0.9700 . ? 
C2 H2B 0.9700 . ? 
C3 O1 1.367(3) . ? 
C3 C4 1.382(4) . ? 
C3 C8 1.388(4) . ? 
C4 C5 1.381(4) . ? 
C4 H4 0.9300 . ? 
C5 C6 1.391(4) . ? 
C5 H5 0.9300 . ? 
C6 C7 1.391(4) . ? 
C6 C9 1.453(3) . ? 
C7 C8 1.371(3) . ? 
C7 H7 0.9300 . ? 
C8 O2 1.372(3) . ? 
C9 N1 1.280(3) . ? 
C9 O3 1.364(3) . ? 
C10 N2 1.286(3) . ? 
C10 O3 1.353(3) . ? 
C10 S1 1.734(3) . ? 
C11 C12 1.512(4) . ? 
C11 S1 1.805(3) . ? 
C11 H11A 0.9700 . ? 
C11 H11B 0.9700 . ? 
C12 O4 1.227(3) . ? 
C12 N3 1.348(3) . ? 
C13 N3 1.460(3) . ? 
C13 C14 1.514(4) . ? 
C13 H13A 0.9700 . ? 
C13 H13B 0.9700 . ? 
C14 N4 1.468(3) . ? 
C14 H14A 0.9700 . ? 
C14 H14B 0.9700 . ? 
C15 N4 1.470(3) . ? 
C15 C16 1.514(4) . ? 
C15 H15A 0.9700 . ? 
C15 H15B 0.9700 . ? 
C16 N3 1.465(3) . ? 
C16 H16A 0.9700 . ? 
C16 H16B 0.9700 . ? 
C17 C22 1.394(4) . ? 
C17 C18 1.395(4) . ? 
C17 N4 1.419(3) . ? 
C18 C19 1.389(4) . ? 
C18 Cl1 1.737(3) . ? 
C19 C20 1.378(4) . ? 
C19 H19 0.9300 . ? 
C20 C21 1.373(4) . ? 
C20 H20 0.9300 . ? 
C21 C22 1.386(4) . ? 
C21 H21 0.9300 . ? 
C22 H22 0.9300 . ? 
N1 N2 1.417(3) . ? 
  
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 
O1 C1 C2 111.0(2) . . ? 
O1 C1 H1A 109.4 . . ? 
C2 C1 H1A 109.4 . . ? 
O1 C1 H1B 109.4 . . ? 
C2 C1 H1B 109.4 . . ? 
H1A C1 H1B 108.0 . . ? 
O2 C2 C1 110.6(2) . . ? 
O2 C2 H2A 109.5 . . ? 
C1 C2 H2A 109.5 . . ? 
O2 C2 H2B 109.5 . . ? 
C1 C2 H2B 109.5 . . ? 
H2A C2 H2B 108.1 . . ? 
O1 C3 C4 117.8(2) . . ? 
O1 C3 C8 122.2(2) . . ? 
C4 C3 C8 120.0(2) . . ? 
C5 C4 C3 120.1(2) . . ? 
C5 C4 H4 120.0 . . ? 
C3 C4 H4 120.0 . . ? 
C4 C5 C6 120.0(2) . . ? 
C4 C5 H5 120.0 . . ? 
C6 C5 H5 120.0 . . ? 
C7 C6 C5 119.4(2) . . ? 
C7 C6 C9 120.0(2) . . ? 
C5 C6 C9 120.7(2) . . ? 
C8 C7 C6 120.5(2) . . ? 
C8 C7 H7 119.8 . . ? 
C6 C7 H7 119.8 . . ? 
C7 C8 O2 118.1(2) . . ? 
C7 C8 C3 120.0(2) . . ? 
O2 C8 C3 121.9(2) . . ? 
N1 C9 O3 112.2(2) . . ? 
N1 C9 C6 130.3(2) . . ? 
O3 C9 C6 117.5(2) . . ? 
N2 C10 O3 112.9(2) . . ? 
N2 C10 S1 131.8(2) . . ? 
O3 C10 S1 115.31(19) . . ? 
C12 C11 S1 105.81(18) . . ? 
C12 C11 H11A 110.6 . . ? 
S1 C11 H11A 110.6 . . ? 
C12 C11 H11B 110.6 . . ? 
S1 C11 H11B 110.6 . . ? 
H11A C11 H11B 108.7 . . ? 
O4 C12 N3 122.3(2) . . ? 
O4 C12 C11 120.0(2) . . ? 
N3 C12 C11 117.6(2) . . ? 
N3 C13 C14 109.8(2) . . ? 
N3 C13 H13A 109.7 . . ? 
C14 C13 H13A 109.7 . . ? 
N3 C13 H13B 109.7 . . ? 
C14 C13 H13B 109.7 . . ? 
H13A C13 H13B 108.2 . . ? 
N4 C14 C13 110.4(2) . . ? 
N4 C14 H14A 109.6 . . ? 
C13 C14 H14A 109.6 . . ? 
N4 C14 H14B 109.6 . . ? 
C13 C14 H14B 109.6 . . ? 
H14A C14 H14B 108.1 . . ? 
N4 C15 C16 110.1(2) . . ? 
N4 C15 H15A 109.7 . . ? 
C16 C15 H15A 109.7 . . ? 
N4 C15 H15B 109.7 . . ? 
C16 C15 H15B 109.7 . . ? 
H15A C15 H15B 108.2 . . ? 
N3 C16 C15 109.9(2) . . ? 
N3 C16 H16A 109.7 . . ? 
C15 C16 H16A 109.7 . . ? 
N3 C16 H16B 109.7 . . ? 
C15 C16 H16B 109.7 . . ? 
H16A C16 H16B 108.2 . . ? 
C22 C17 C18 116.6(2) . . ? 
C22 C17 N4 123.0(2) . . ? 
C18 C17 N4 120.4(2) . . ? 
C19 C18 C17 122.1(2) . . ? 
C19 C18 Cl1 117.6(2) . . ? 
C17 C18 Cl1 120.26(19) . . ? 
C20 C19 C18 119.5(3) . . ? 
C20 C19 H19 120.3 . . ? 
C18 C19 H19 120.3 . . ? 
C21 C20 C19 119.9(3) . . ? 
C21 C20 H20 120.1 . . ? 
C19 C20 H20 120.1 . . ? 
C20 C21 C22 120.3(3) . . ? 
C20 C21 H21 119.9 . . ? 
C22 C21 H21 119.9 . . ? 
C21 C22 C17 121.6(3) . . ? 
C21 C22 H22 119.2 . . ? 
C17 C22 H22 119.2 . . ? 
C9 N1 N2 106.5(2) . . ? 
C10 N2 N1 105.5(2) . . ? 
C12 N3 C13 124.2(2) . . ? 
C12 N3 C16 120.1(2) . . ? 
C13 N3 C16 112.1(2) . . ? 
C17 N4 C14 111.91(19) . . ? 
C17 N4 C15 115.7(2) . . ? 
C14 N4 C15 110.69(19) . . ? 
C3 O1 C1 114.1(2) . . ? 
C8 O2 C2 113.0(2) . . ? 
C10 O3 C9 102.84(19) . . ? 
C10 S1 C11 96.82(12) . . ? 
  
_diffrn_measured_fraction_theta_max    0.982 
_diffrn_reflns_theta_full              28.30 
_diffrn_measured_fraction_theta_full   0.982 
_refine_diff_density_max    0.514 
_refine_diff_density_min   -0.482 
_refine_diff_density_rms    0.087