##############################################################################
### ###
### Electronic paper (Acta Crystallographica Section E) ###
### ###
##############################################################################
# #
# This CIF contains the data in a paper accepted for publication in Acta #
# Crystallographica Section E. It conforms to the requirements of Notes #
# for Authors for Section E, and has been peer reviewed under the auspices #
# of the IUCr Commission on Journals. #
# #
# Full details of the Crystallographic Information File format #
# are given in the paper "The Crystallographic Information File (CIF): #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H. #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. #
# #
# The current version of the core CIF dictionary is obtainable from #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1. #
# #
# Software is freely available for graphical display of the structure(s) in #
# this CIF. For information consult the CIF home page http://www.iucr.org/ #
# cif/home.html #
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# Copyright International Union of Crystallography #
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data_I
_audit_creation_method SHELXL97
_chemical_name_systematic
;
3-[5,6-Dimethyl-1,3-benzothiazol-2-yl)diazenyl]-1-methyl-2-phenyl-
1H-indole
;
_chemical_name_common ?
_chemical_formula_moiety 'C24 H20 N4 S'
_chemical_formula_sum 'C24 H20 N4 S'
_chemical_formula_iupac 'C24 H20 N4 S'
_chemical_formula_weight 396.50
_chemical_melting_point ?
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_space_group_name_Hall '-P 2yn'
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 13.171(5)
_cell_length_b 9.815(2)
_cell_length_c 17.257(4)
_cell_angle_alpha 90
_cell_angle_beta 112.31(2)
_cell_angle_gamma 90
_cell_volume 2063.9(10)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 9003
_cell_measurement_theta_min 2.4358
_cell_measurement_theta_max 30.6719
_cell_measurement_temperature 294(2)
_exptl_crystal_description rod
_exptl_crystal_colour red
_exptl_crystal_size_max 0.35
_exptl_crystal_size_mid 0.20
_exptl_crystal_size_min 0.15
_exptl_crystal_density_diffrn 1.276
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 832
_exptl_absorpt_coefficient_mu 0.174
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(Blessing, 1995)'
_exptl_absorpt_correction_T_min 0.959
_exptl_absorpt_correction_T_max 0.974
_exptl_special_details
;
;
_diffrn_ambient_temperature 294(2)
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Rigaku R-AXIS RAPID-S'
_diffrn_measurement_method \w
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number 59779
_diffrn_reflns_av_R_equivalents 0.0724
_diffrn_reflns_av_sigmaI/netI 0.0374
_diffrn_reflns_theta_min 2.44
_diffrn_reflns_theta_max 30.71
_diffrn_reflns_theta_full 30.71
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min -18
_diffrn_reflns_limit_h_max 18
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_limit_l_max 24
_diffrn_standards_number 0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_decay_% ?
_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.
;
_reflns_number_total 6324
_reflns_number_gt 3982
_reflns_threshold_expression I>2\s(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_R_factor_all 0.0973
_refine_ls_R_factor_gt 0.0599
_refine_ls_wR_factor_gt 0.1373
_refine_ls_wR_factor_ref 0.1585
_refine_ls_goodness_of_fit_ref 1.031
_refine_ls_restrained_S_all 1.031
_refine_ls_number_reflns 6324
_refine_ls_number_parameters 342
_refine_ls_number_restraints 0
_refine_ls_hydrogen_treatment refall
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0629P)^2^+0.3279P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 0.151
_refine_diff_density_min -0.310
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
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'
_computing_data_collection 'CrystalClear (Rigaku/MSC, 2005)'
_computing_cell_refinement 'CrystalClear'
_computing_data_reduction 'CrystalClear'
_computing_structure_solution 'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material 'WinGX (Farrugia, 1999)'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.81333(4) -0.07830(5) 0.48177(3) 0.06181(16) Uani d . 1 . .
N N1 0.91361(12) 0.02065(16) 0.63292(9) 0.0586(4) Uani d . 1 . .
N N2 0.73876(13) 0.11429(16) 0.56438(10) 0.0601(4) Uani d . 1 . .
N N3 0.65949(13) 0.10981(16) 0.49199(9) 0.0570(4) Uani d . 1 . .
N N4 0.39938(12) 0.26821(16) 0.41814(9) 0.0573(4) Uani d . 1 . .
C C1 0.82355(15) 0.02774(18) 0.56648(11) 0.0549(4) Uani d . 1 . .
C C2 0.98359(14) -0.07440(17) 0.61996(11) 0.0531(4) Uani d . 1 . .
C C3 0.94328(15) -0.13949(19) 0.54207(11) 0.0556(4) Uani d . 1 . .
C C4 0.57045(14) 0.18717(19) 0.48424(11) 0.0543(4) Uani d . 1 . .
C C5 0.54789(14) 0.27815(18) 0.54149(11) 0.0538(4) Uani d . 1 . .
C C6 0.60663(18) 0.3234(2) 0.62308(12) 0.0623(5) Uani d . 1 . .
C C7 0.5564(2) 0.4142(2) 0.65846(13) 0.0682(5) Uani d . 1 . .
C C8 0.4500(2) 0.4592(2) 0.61468(14) 0.0717(6) Uani d . 1 . .
C C9 0.38999(19) 0.4161(2) 0.53410(14) 0.0667(5) Uani d . 1 . .
C C10 0.44060(15) 0.32548(19) 0.49855(11) 0.0564(4) Uani d . 1 . .
C C11 0.47722(14) 0.18636(18) 0.40882(11) 0.0544(4) Uani d . 1 . .
C C12 0.46606(14) 0.11818(19) 0.33031(11) 0.0548(4) Uani d . 1 . .
C C13 0.4977(2) -0.0171(2) 0.33090(15) 0.0699(5) Uani d . 1 . .
C C14 0.4947(2) -0.0781(2) 0.25804(16) 0.0793(6) Uani d . 1 . .
C C15 0.4605(2) -0.0063(3) 0.18446(15) 0.0772(6) Uani d . 1 . .
C C16 0.42920(19) 0.1273(3) 0.18264(14) 0.0721(6) Uani d . 1 . .
C C17 0.43107(16) 0.1896(2) 0.25516(12) 0.0616(5) Uani d . 1 . .
C C18 1.00534(18) -0.2391(2) 0.52295(13) 0.0644(5) Uani d . 1 . .
C C19 1.10791(17) -0.2730(2) 0.58150(13) 0.0653(5) Uani d . 1 . .
C C20 1.15065(16) -0.2050(2) 0.65919(14) 0.0672(5) Uani d . 1 . .
C C21 1.08800(16) -0.1070(2) 0.67762(13) 0.0634(5) Uani d . 1 . .
C C22 1.2636(3) -0.2388(5) 0.7231(2) 0.1067(10) Uani d . 1 . .
C C23 1.1731(3) -0.3838(3) 0.5606(2) 0.0917(8) Uani d . 1 . .
C C24 0.28592(18) 0.2857(3) 0.35983(16) 0.0735(6) Uani d . 1 . .
H H6 0.6801(17) 0.295(2) 0.6518(12) 0.069(6) Uiso d . 1 . .
H H7 0.5988(17) 0.447(2) 0.7159(14) 0.072(6) Uiso d . 1 . .
H H8 0.4213(18) 0.522(2) 0.6415(14) 0.082(7) Uiso d . 1 . .
H H9 0.3158(18) 0.446(2) 0.5029(13) 0.075(6) Uiso d . 1 . .
H H13 0.5245(19) -0.065(2) 0.3812(14) 0.081(7) Uiso d . 1 . .
H H14 0.519(2) -0.171(3) 0.2621(14) 0.095(8) Uiso d . 1 . .
H H15 0.457(2) -0.049(3) 0.1348(16) 0.097(8) Uiso d . 1 . .
H H16 0.408(2) 0.181(3) 0.1325(16) 0.097(8) Uiso d . 1 . .
H H17 0.4136(17) 0.288(2) 0.2556(12) 0.074(6) Uiso d . 1 . .
H H18 0.9754(18) -0.286(2) 0.4685(14) 0.081(7) Uiso d . 1 . .
H H21 1.1188(16) -0.058(2) 0.7329(13) 0.068(6) Uiso d . 1 . .
H H221 1.286(3) -0.174(4) 0.773(2) 0.145(13) Uiso d . 1 . .
H H222 1.268(4) -0.331(5) 0.741(3) 0.188(19) Uiso d . 1 . .
H H223 1.314(3) -0.231(4) 0.697(2) 0.154(15) Uiso d . 1 . .
H H231 1.193(2) -0.453(3) 0.6034(18) 0.105(9) Uiso d . 1 . .
H H232 1.242(3) -0.349(3) 0.564(2) 0.141(13) Uiso d . 1 . .
H H233 1.122(3) -0.435(4) 0.502(2) 0.155(14) Uiso d . 1 . .
H H241 0.239(2) 0.277(3) 0.3919(16) 0.102(8) Uiso d . 1 . .
H H242 0.275(2) 0.374(3) 0.3315(19) 0.126(11) Uiso d . 1 . .
H H243 0.267(2) 0.222(3) 0.317(2) 0.122(10) Uiso d . 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 0.0630(3) 0.0667(3) 0.0526(3) 0.0138(2) 0.0185(2) 0.0013(2)
N1 0.0596(9) 0.0595(9) 0.0546(8) 0.0122(7) 0.0193(7) 0.0013(7)
N2 0.0593(9) 0.0613(9) 0.0582(9) 0.0152(7) 0.0209(7) 0.0037(7)
N3 0.0565(8) 0.0579(8) 0.0567(9) 0.0096(7) 0.0214(7) 0.0051(7)
N4 0.0514(8) 0.0649(9) 0.0548(8) 0.0105(7) 0.0191(7) 0.0036(7)
C1 0.0578(10) 0.0549(9) 0.0525(9) 0.0088(8) 0.0214(8) 0.0038(8)
C2 0.0532(9) 0.0516(9) 0.0559(10) 0.0067(7) 0.0224(8) 0.0068(7)
C3 0.0585(10) 0.0586(10) 0.0532(10) 0.0088(8) 0.0252(8) 0.0076(8)
C4 0.0535(9) 0.0558(10) 0.0535(9) 0.0113(8) 0.0203(8) 0.0044(8)
C5 0.0557(10) 0.0554(10) 0.0520(9) 0.0073(8) 0.0223(8) 0.0043(7)
C6 0.0679(12) 0.0643(11) 0.0533(10) 0.0094(10) 0.0215(9) 0.0042(9)
C7 0.0826(14) 0.0691(13) 0.0540(11) 0.0079(10) 0.0272(10) -0.0011(9)
C8 0.0853(15) 0.0720(13) 0.0686(13) 0.0187(11) 0.0414(12) 0.0003(10)
C9 0.0668(12) 0.0728(13) 0.0669(12) 0.0177(10) 0.0327(10) 0.0032(10)
C10 0.0572(10) 0.0603(10) 0.0541(10) 0.0092(8) 0.0239(8) 0.0043(8)
C11 0.0560(10) 0.0536(9) 0.0547(10) 0.0074(8) 0.0222(8) 0.0043(8)
C12 0.0534(9) 0.0548(10) 0.0565(10) -0.0001(8) 0.0212(8) -0.0021(8)
C13 0.0875(15) 0.0538(11) 0.0694(13) 0.0013(10) 0.0311(11) 0.0029(10)
C14 0.0962(17) 0.0578(12) 0.0843(16) 0.0036(12) 0.0347(13) -0.0121(11)
C15 0.0819(15) 0.0839(16) 0.0678(13) -0.0034(12) 0.0308(11) -0.0202(12)
C16 0.0769(14) 0.0805(15) 0.0573(12) 0.0068(11) 0.0239(10) -0.0017(11)
C17 0.0628(11) 0.0621(11) 0.0572(10) 0.0080(9) 0.0197(9) 0.0009(9)
C18 0.0725(13) 0.0646(12) 0.0634(12) 0.0129(10) 0.0340(10) 0.0047(9)
C19 0.0661(11) 0.0647(11) 0.0752(13) 0.0172(9) 0.0381(10) 0.0139(10)
C20 0.0553(10) 0.0709(12) 0.0760(13) 0.0122(9) 0.0254(10) 0.0138(10)
C21 0.0578(11) 0.0665(12) 0.0626(11) 0.0075(9) 0.0190(9) 0.0026(9)
C22 0.0652(16) 0.126(3) 0.110(2) 0.0323(17) 0.0120(16) 0.001(2)
C23 0.094(2) 0.0920(18) 0.101(2) 0.0403(16) 0.0512(17) 0.0148(17)
C24 0.0511(11) 0.0968(18) 0.0682(14) 0.0103(11) 0.0177(10) 0.0015(13)
_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C1 . 1.7575(19) ?
S1 C3 . 1.7382(19) ?
N1 C1 . 1.301(2) ?
N1 C2 . 1.388(2) ?
N2 C1 . 1.393(2) ?
N3 N2 . 1.289(2) ?
N3 C4 . 1.360(2) ?
N4 C10 . 1.401(2) ?
N4 C11 . 1.359(2) ?
N4 C24 . 1.461(3) ?
C2 C3 . 1.398(3) ?
C2 C21 . 1.395(3) ?
C3 C18 . 1.392(3) ?
C5 C4 . 1.444(2) ?
C5 C6 . 1.397(3) ?
C6 H6 . 0.95(2) ?
C6 C7 . 1.382(3) ?
C7 H7 . 0.99(2) ?
C8 C7 . 1.388(3) ?
C8 H8 . 0.93(2) ?
C8 C9 . 1.380(3) ?
C9 H9 . 0.97(2) ?
C10 C5 . 1.402(2) ?
C10 C9 . 1.386(3) ?
C11 C4 . 1.410(2) ?
C11 C12 . 1.468(2) ?
C12 C13 . 1.390(3) ?
C12 C17 . 1.390(3) ?
C13 H13 . 0.93(2) ?
C13 C14 . 1.380(3) ?
C14 H14 . 0.96(3) ?
C14 C15 . 1.371(3) ?
C15 H15 . 0.94(3) ?
C16 C15 . 1.371(3) ?
C16 H16 . 0.96(2) ?
C17 C16 . 1.385(3) ?
C17 H17 . 1.00(2) ?
C18 C19 . 1.386(3) ?
C18 H18 . 0.99(2) ?
C19 C23 . 1.512(3) ?
C20 C21 . 1.381(3) ?
C20 C19 . 1.410(3) ?
C20 C22 . 1.514(3) ?
C21 H21 . 1.01(2) ?
C22 H221 . 1.02(4) ?
C22 H222 . 0.95(5) ?
C22 H223 . 0.94(4) ?
C23 H231 . 0.96(3) ?
C23 H232 . 0.95(4) ?
C23 H233 . 1.10(4) ?
C24 H241 . 0.98(3) ?
C24 H242 . 0.98(3) ?
C24 H243 . 0.94(3) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 S1 C1 . . 87.68(9) ?
C1 N1 C2 . . 109.45(15) ?
N3 N2 C1 . . 110.54(15) ?
N2 N3 C4 . . 115.28(15) ?
C11 N4 C10 . . 109.16(14) ?
C11 N4 C24 . . 127.48(18) ?
C10 N4 C24 . . 123.04(17) ?
N1 C1 N2 . . 120.62(16) ?
N1 C1 S1 . . 117.23(13) ?
N2 C1 S1 . . 122.14(14) ?
N1 C2 C21 . . 125.07(17) ?
N1 C2 C3 . . 115.41(15) ?
C21 C2 C3 . . 119.52(17) ?
C18 C3 C2 . . 120.40(17) ?
C18 C3 S1 . . 129.36(16) ?
C2 C3 S1 . . 110.24(13) ?
N3 C4 C11 . . 120.25(16) ?
N3 C4 C5 . . 132.18(17) ?
C11 C4 C5 . . 107.57(15) ?
C6 C5 C10 . . 119.25(17) ?
C6 C5 C4 . . 135.02(17) ?
C10 C5 C4 . . 105.73(15) ?
C7 C6 C5 . . 118.40(19) ?
C7 C6 H6 . . 121.7(12) ?
C5 C6 H6 . . 119.8(12) ?
C6 C7 C8 . . 121.2(2) ?
C6 C7 H7 . . 118.1(12) ?
C8 C7 H7 . . 120.7(12) ?
C9 C8 C7 . . 121.7(2) ?
C9 C8 H8 . . 121.2(14) ?
C7 C8 H8 . . 117.1(14) ?
C8 C9 C10 . . 117.1(2) ?
C8 C9 H9 . . 122.6(13) ?
C10 C9 H9 . . 120.4(13) ?
C9 C10 N4 . . 128.67(17) ?
C9 C10 C5 . . 122.41(18) ?
N4 C10 C5 . . 108.92(15) ?
N4 C11 C4 . . 108.61(15) ?
N4 C11 C12 . . 124.26(16) ?
C4 C11 C12 . . 126.99(16) ?
C13 C12 C17 . . 118.75(18) ?
C13 C12 C11 . . 120.26(17) ?
C17 C12 C11 . . 120.84(17) ?
C14 C13 C12 . . 120.2(2) ?
C14 C13 H13 . . 119.7(14) ?
C12 C13 H13 . . 120.0(14) ?
C15 C14 C13 . . 120.4(2) ?
C15 C14 H14 . . 122.7(15) ?
C13 C14 H14 . . 116.9(15) ?
C14 C15 C16 . . 120.2(2) ?
C14 C15 H15 . . 120.3(15) ?
C16 C15 H15 . . 119.5(15) ?
C15 C16 C17 . . 120.0(2) ?
C15 C16 H16 . . 121.8(15) ?
C17 C16 H16 . . 118.1(15) ?
C16 C17 C12 . . 120.4(2) ?
C16 C17 H17 . . 120.8(12) ?
C12 C17 H17 . . 118.7(12) ?
C19 C18 C3 . . 119.56(19) ?
C19 C18 H18 . . 120.6(13) ?
C3 C18 H18 . . 119.8(13) ?
C18 C19 C20 . . 120.44(18) ?
C18 C19 C23 . . 118.9(2) ?
C20 C19 C23 . . 120.7(2) ?
C21 C20 C19 . . 119.42(18) ?
C21 C20 C22 . . 119.5(2) ?
C19 C20 C22 . . 121.1(2) ?
C20 C21 C2 . . 120.61(19) ?
C20 C21 H21 . . 119.4(11) ?
C2 C21 H21 . . 119.9(11) ?
C20 C22 H221 . . 111.4(19) ?
C20 C22 H222 . . 111(3) ?
H221 C22 H222 . . 111(3) ?
C20 C22 H223 . . 108(2) ?
H221 C22 H223 . . 109(3) ?
H222 C22 H223 . . 106(4) ?
C19 C23 H231 . . 109.8(17) ?
C19 C23 H233 . . 109.8(19) ?
H231 C23 H233 . . 106(2) ?
C19 C23 H232 . . 110(2) ?
H231 C23 H232 . . 103(3) ?
H233 C23 H232 . . 117(3) ?
N4 C24 H241 . . 107.6(15) ?
N4 C24 H243 . . 111.2(18) ?
H241 C24 H243 . . 111(2) ?
N4 C24 H242 . . 111.6(18) ?
H241 C24 H242 . . 111(2) ?
H243 C24 H242 . . 105(2) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 S1 C1 N1 . . . . 0.40(16) ?
C3 S1 C1 N2 . . . . -178.29(17) ?
C1 S1 C3 C18 . . . . 178.5(2) ?
C1 S1 C3 C2 . . . . -0.63(14) ?
C2 N1 C1 N2 . . . . 178.68(16) ?
C2 N1 C1 S1 . . . . 0.0(2) ?
N3 N2 C1 N1 . . . . 177.38(17) ?
N3 N2 C1 S1 . . . . -4.0(2) ?
C1 N1 C2 C21 . . . . 179.13(18) ?
C1 N1 C2 C3 . . . . -0.5(2) ?
C4 N3 N2 C1 . . . . 177.68(16) ?
N2 N3 C4 C11 . . . . -177.71(17) ?
N2 N3 C4 C5 . . . . 2.0(3) ?
C10 N4 C11 C4 . . . . 1.1(2) ?
C24 N4 C11 C4 . . . . -172.5(2) ?
C10 N4 C11 C12 . . . . -174.88(17) ?
C24 N4 C11 C12 . . . . 11.5(3) ?
C11 N4 C10 C9 . . . . 178.9(2) ?
C24 N4 C10 C9 . . . . -7.1(3) ?
C11 N4 C10 C5 . . . . -0.1(2) ?
C24 N4 C10 C5 . . . . 173.8(2) ?
N1 C2 C3 C18 . . . . -178.45(17) ?
C21 C2 C3 C18 . . . . 1.9(3) ?
N1 C2 C3 S1 . . . . 0.8(2) ?
C21 C2 C3 S1 . . . . -178.86(15) ?
N1 C2 C21 C20 . . . . 178.91(18) ?
C3 C2 C21 C20 . . . . -1.5(3) ?
C2 C3 C18 C19 . . . . -0.4(3) ?
S1 C3 C18 C19 . . . . -179.45(16) ?
C6 C5 C4 N3 . . . . 1.8(4) ?
C10 C5 C4 N3 . . . . -178.29(19) ?
C6 C5 C4 C11 . . . . -178.4(2) ?
C10 C5 C4 C11 . . . . 1.5(2) ?
C10 C5 C6 C7 . . . . -0.2(3) ?
C4 C5 C6 C7 . . . . 179.7(2) ?
C5 C6 C7 C8 . . . . 0.4(3) ?
C9 C8 C7 C6 . . . . -0.3(4) ?
C7 C8 C9 C10 . . . . 0.0(3) ?
N4 C10 C9 C8 . . . . -178.78(19) ?
C9 C10 C5 C6 . . . . -0.1(3) ?
N4 C10 C5 C6 . . . . 179.06(17) ?
C9 C10 C5 C4 . . . . -179.99(18) ?
N4 C10 C5 C4 . . . . -0.9(2) ?
C5 C10 C9 C8 . . . . 0.1(3) ?
N4 C11 C4 N3 . . . . 178.22(16) ?
C12 C11 C4 N3 . . . . -6.0(3) ?
N4 C11 C4 C5 . . . . -1.6(2) ?
C12 C11 C4 C5 . . . . 174.21(17) ?
N4 C11 C12 C13 . . . . -136.4(2) ?
C4 C11 C12 C13 . . . . 48.4(3) ?
N4 C11 C12 C17 . . . . 48.1(3) ?
C4 C11 C12 C17 . . . . -127.1(2) ?
C17 C12 C13 C14 . . . . 0.4(3) ?
C11 C12 C13 C14 . . . . -175.2(2) ?
C13 C12 C17 C16 . . . . -0.8(3) ?
C11 C12 C17 C16 . . . . 174.81(18) ?
C12 C13 C14 C15 . . . . -0.1(4) ?
C13 C14 C15 C16 . . . . 0.2(4) ?
C17 C16 C15 C14 . . . . -0.6(4) ?
C12 C17 C16 C15 . . . . 0.9(3) ?
C3 C18 C19 C20 . . . . -1.6(3) ?
C3 C18 C19 C23 . . . . 178.6(2) ?
C21 C20 C19 C18 . . . . 2.0(3) ?
C22 C20 C19 C18 . . . . -178.7(3) ?
C21 C20 C19 C23 . . . . -178.1(2) ?
C22 C20 C19 C23 . . . . 1.1(4) ?
C19 C20 C21 C2 . . . . -0.4(3) ?
C22 C20 C21 C2 . . . . -179.7(3) ?
data_global
_journal_date_recd_electronic 2007-06-08
_journal_date_accepted 2007-06-08
_journal_name_full 'Acta Crystallographica, Section E'
_journal_year 2007
_journal_volume 63
_journal_issue 7
_journal_page_first o3170
_journal_page_last o3170
_journal_paper_category QO
_journal_coeditor_code CI2395
_publ_contact_author_name 'Dr Tuncer Hokelek'
_publ_contact_author_address
;
Department of Physics
Hacettepe University
06800 Beytepe
Ankara
Turkey
;
_publ_contact_author_email merzifon@hacettepe.edu.tr
_publ_contact_author_fax '90(312)2352550'
_publ_contact_author_phone '90(312)2977242'
_publ_section_title
;\
3-[5,6-Dimethyl-1,3-benzothiazol-2-yl)diazenyl]-1-methyl-2-phenyl-1H-\
indole
;
loop_
_publ_author_name
_publ_author_address
'H\"okelek, Tuncer'
;
Department of Physics
Hacettepe University
06800 Beytepe
Ankara
Turkey
;
'Sefero\(glu, Zeynel'
;
Department of Chemistry
Gazi University
06500 Be\,sevler
Ankara
Turkey
;
'\,Sahin, Ertan'
;
Department of Chemistry
Atat\"urk University
22240 Erzurum
Turkey
;