# CIF Copied by cif2cif, version 0.0.8 - beta ( 2 Apr 98)
data_global
_audit_creation_method            'maXus'
loop_
  _publ_author_name
  _publ_author_address
 'Mahmoud A. M. Sayed'
;
Faculty of Science, Cairo University, Beni Seuf Branch
;

_publ_contact_author_address
;

;
_publ_contact_author_email        ' '
_publ_contact_author_fax          ' '
_publ_contact_author_name         ' '
_publ_contact_author_phone        ' '
# Submission details
_publ_requested_journal           'European Journal of Chemistry'
_publ_section_abstract
;
?
;
_publ_section_acknowledgements
;

;
_publ_section_comment
;
The study of the titled structure was undertaken to establish its three
dimensional structure.  Geometries are tabulated below.  All diagrams and
calculations were performed using maXus (Bruker Nonius, Delft & MacScience,
Japan).
;
_publ_section_exptl_prep
;

;
_publ_section_exptl_refinement
;

;
_publ_section_figure_captions
;

;
_publ_section_references
;
Mackay, S., Gilmore, C. J.,Edwards, C., Stewart, N. & Shankland, K.
(1999). maXus  Computer Program for the Solution and Refinement of
Crystal Structures. Bruker Nonius, The Netherlands, MacScience, Japan
& The University of Glasgow.

Johnson, C. K. (1976). ORTEP-II. A Fortran Thermal-Ellipsoid Plot
Program. Report ORNL-5138. Oak Ridge National Laboratory, Oak Ridge,
Tennessee, USA.

Otwinowski, Z. and Minor, W, (1997). In Methods in Enzymology, 276,
edited by C.W. Carter, Jr. & R.M. Sweet pp. 307-326,
New York:Academic Press.

Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A.,
Burla, M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Waasmaier, D. & Kirfel, A. (1995). Acta Cryst. A51, 416-431.
;
_publ_section_synopsis
;

;
_publ_section_title
;
Crystal and molecular structure of C11 H6 N3 S
;
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety          'C11 H6 N3 S '
_chemical_formula_sum             'C11 H6 N3 S '
_chemical_formula_weight          212.254
_chemical_compound_source         'Local laboratory'
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 'Waasmaier & Kirfel, 1995'
 'H ' 'H ' 0.0000 0.0000 'Waasmaier & Kirfel, 1995'
 'N ' 'N ' 0.0061 0.0033 'Waasmaier & Kirfel, 1995'
 'S ' 'S ' 0.1246 0.1234 'Waasmaier & Kirfel, 1995'

loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 '+X,+Y,+Z'
 2 '-X,-Y,-Z'
 3 '-X+ 1/2,-Y+ 1/2,-Z'
 4 '+X+ 1/2,+Y+ 1/2,+Z'
 5 '-X,+Y,-Z+ 1/2'
 6 '+X,-Y,+Z+ 1/2'
 7 '+X+ 1/2,-Y+ 1/2,+Z+ 1/2'
 8 '-X+ 1/2,+Y+ 1/2,-Z+ 1/2'

_symmetry_cell_setting            'Monoclinic'
_symmetry_space_group_name_H-M    'C 2/c '
_cell_length_a                    17.3014(6)
_cell_length_b                    5.8143(2)
_cell_length_c                    19.6078(7)
_cell_angle_alpha                 90.00
_cell_angle_beta                  100.525(2)
_cell_angle_gamma                 90.00
_cell_volume                      1939.27(12)
_cell_formula_units_Z             8
_cell_measurement_reflns_used     1614
_cell_measurement_temperature     298
_cell_measurement_theta_max       25.350
_cell_measurement_theta_min       2.910
_exptl_absorpt_coefficient_mu     0.30
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_type    none
_exptl_crystal_colour             'Gray'
_exptl_crystal_density_diffrn     1.454
_exptl_crystal_density_method     'not measured'
_exptl_crystal_description        'Platelets'
_exptl_crystal_F_000              880
_exptl_special_details
;
?
;
_diffrn_reflns_av_R_equivalents   0.027
_diffrn_reflns_limit_h_max        20
_diffrn_reflns_limit_h_min        -19
_diffrn_reflns_limit_k_max        6
_diffrn_reflns_limit_k_min        -6
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_number             3134
_diffrn_reflns_theta_full         25.36
_diffrn_reflns_theta_max          25.36
_diffrn_reflns_theta_min          3.17
_diffrn_measurement_device        'KappaCCD'
_diffrn_measurement_method        'CCD'
_diffrn_orient_matrix_type        'X=UH'
_diffrn_orient_matrix_UB_11       0.03145
_diffrn_orient_matrix_UB_12       0.03130
_diffrn_orient_matrix_UB_13       -0.03856
_diffrn_orient_matrix_UB_21       0.05172
_diffrn_orient_matrix_UB_22       0.10416
_diffrn_orient_matrix_UB_23       0.12672
_diffrn_orient_matrix_UB_31       0.04534
_diffrn_orient_matrix_UB_32       -0.02512
_diffrn_orient_matrix_UB_33       0.00214
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_type            ' MoK\a'
loop_
  _diffrn_radiation_wavelength
 0.71073

_diffrn_radiation_wavelength_id   all
_reflns_d_resolution_high         0.64
_reflns_d_resolution_low          1.71
_reflns_limit_h_max               20
_reflns_limit_h_min               0
_reflns_limit_k_max               6
_reflns_limit_k_min               0
_reflns_limit_l_max               22
_reflns_limit_l_min               -23
_reflns_number_gt                 1309
_reflns_number_total              1879
_reflns_threshold_expression      'I> 3.00 sigma(I)'
_computing_cell_refinement        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection        'KappaCCD'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics     'Ortep (Johnson, 1976)'
_computing_publication_material   'maXus(Mackay et al., 1999)'
_computing_structure_refinement   'maXus(Mackay et al., 1999)'
_computing_structure_solution     'SIR92 (Altomare et al., 1994)'
_refine_diff_density_max          0.28
_refine_diff_density_min          -0.25
_refine_diff_density_rms          0.07
_refine_ls_extinction_coef        ?
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_all    1.677
_refine_ls_goodness_of_fit_gt     1.554
_refine_ls_goodness_of_fit_ref    1.541
_refine_ls_hydrogen_treatment     'refxyz'
_refine_ls_matrix_type            full
_refine_ls_number_constraints     6
_refine_ls_number_parameters      136
_refine_ls_number_reflns          1304
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.058
_refine_ls_R_factor_gt            0.037
_refine_ls_shift/su_max           0.024
_refine_ls_shift/su_mean          0.007
_refine_ls_structure_factor_coef  F^2^
_refine_ls_weighting_details
;
 w = 1 / ( s²(Fo²) + 0.10000 * Fo²)
;
_refine_ls_weighting_scheme       sigma
_refine_ls_wR_factor_all          0.072
_refine_ls_wR_factor_gt           0.068
_refine_ls_wR_factor_ref          0.067
_refine_special_details
;
 Refinement on F².
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
#==================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS
loop_
  _atom_site_label
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_occupancy
  _atom_site_adp_type
 S1 -0.05294(4) -0.41952(10) 0.21839(3) 0.0457(3) 1.00 Uij
 N2 0.01473(10) -0.0586(3) 0.16578(9) 0.0369(10) 1.00 Uij
 C3 0.01781(13) 0.1076(4) 0.11848(11) 0.0372(11) 1.00 Uij
 C4 0.08839(13) 0.2556(4) 0.13098(11) 0.0380(11) 1.00 Uij
 N5 0.09015(14) 0.4322(4) 0.08729(13) 0.0587(13) 1.00 Uij
 C6 0.14965(15) 0.2112(4) 0.18445(13) 0.0491(14) 1.00 Uij
 C7 -0.04516(13) -0.2036(4) 0.15511(11) 0.0363(11) 1.00 Uij
 C8 -0.16576(16) -0.3653(5) 0.08351(13) 0.0471(14) 1.00 Uij
 C9 -0.10466(13) -0.1952(4) 0.09624(11) 0.0422(12) 1.00 Uij
 N10 -0.21466(15) -0.5011(5) 0.07256(13) 0.0667(15) 1.00 Uij
 C11 -0.04127(15) 0.1369(4) 0.06042(13) 0.0465(13) 1.00 Uij
 C12 -0.10277(15) -0.0178(5) 0.04927(13) 0.0475(13) 1.00 Uij
 C13 0.15490(18) 0.5637(5) 0.09764(15) 0.0624(16) 1.00 Uij
 C14 0.21803(15) 0.5296(5) 0.14897(14) 0.0506(14) 1.00 Uij
 C15 0.21581(15) 0.3478(5) 0.19351(14) 0.0560(15) 1.00 Uij
 H11 -0.038644 0.263731 0.029568 0.051737 1.00 Uiso
 H12 -0.143983 -0.004693 0.009400 0.050529 1.00 Uiso
 H13 0.153(2) 0.688(8) 0.056(2) 0.067694 1.00 Uiso
 H14 0.262(2) 0.632(8) 0.153(2) 0.054763 1.00 Uiso
 H15 0.260(3) 0.304(7) 0.225(2) 0.057240 1.00 Uiso
 H6 0.146(3) 0.085(7) 0.215(2) 0.054996 1.00 Uiso


_geom_special_details
;
All standard uncertainties (except dihedral angles between
l.s. planes) are estimated using the full covariance matrix.
The standard uncertainties in cell dimensions are are used in
calculating the standard uncertainties of bond distances,
angles and torsion angles. Angles between l.s. planes have
standard uncertainties calculated from atomic positional
standard uncertainties; the errors in cell dimensions are
not used in this case.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_1
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 S1 S1 2.0156(9) . 5_555 ?
 S1 C7 1.7872(15) . . ?
 N2 C3 1.347(2) . . ?
 N2 C7 1.322(2) . . ?
 C3 C4 1.477(2) . . ?
 C3 C11 1.394(2) . . ?
 C3 H11 2.048(2) . . ?
 C4 N5 1.342(2) . . ?
 C4 C6 1.372(2) . . ?
 C4 H6 2.026(2) . . ?
 N5 C13 1.341(2) . . ?
 N5 H13 2.0033(14) . . ?
 C6 C15 1.378(2) . . ?
 C6 H15 1.997(2) . . ?
 C6 H6 0.960(2) . . ?
 C7 C9 1.400(2) . . ?
 C8 C9 1.436(2) . . ?
 C8 N10 1.148(2) . . ?
 C9 C12 1.387(2) . . ?
 C9 H12 2.041(2) . . ?
 C11 C12 1.380(2) . . ?
 C11 H11 0.960(2) . . ?
 C11 H12 2.046(2) . . ?
 C12 H11 2.053(2) . . ?
 C12 H12 0.960(2) . . ?
 C13 C14 1.358(3) . . ?
 C13 H13 1.086(2) . . ?
 C13 H14 2.009(2) . . ?
 C14 C15 1.376(3) . . ?
 C14 H13 2.164(2) . . ?
 C14 H14 0.960(2) . . ?
 C14 H15 2.017(2) . . ?
 C15 H14 2.060(2) . . ?
 C15 H15 0.921(2) . . ?
 C15 H6 2.041(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_2
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 S1 S1 C7 104.58(5) 5_555 . . ?
 C3 N2 C7 118.47(13) . . . ?
 N2 C3 C4 116.04(13) . . . ?
 N2 C3 C11 122.31(14) . . . ?
 N2 C3 H11 146.23(12) . . . ?
 C4 C3 C11 121.63(13) . . . ?
 C4 C3 H11 97.71(9) . . . ?
 C11 C3 H11 24.01(7) . . . ?
 C3 C4 N5 117.04(13) . . . ?
 C3 C4 C6 121.12(14) . . . ?
 C3 C4 H6 96.81(9) . . . ?
 N5 C4 C6 121.83(14) . . . ?
 N5 C4 H6 146.15(12) . . . ?
 C6 C4 H6 24.33(7) . . . ?
 C4 N5 C13 117.11(14) . . . ?
 C4 N5 H13 147.20(12) . . . ?
 C13 N5 H13 30.42(8) . . . ?
 C4 C6 C15 119.8(2) . . . ?
 C4 C6 H15 143.10(13) . . . ?
 C4 C6 H6 119.6(2) . . . ?
 C15 C6 H15 23.71(8) . . . ?
 C15 C6 H6 120.6(2) . . . ?
 H15 C6 H6 97.11(12) . . . ?
 S1 C7 N2 119.61(11) . . . ?
 S1 C7 C9 117.36(11) . . . ?
 N2 C7 C9 123.03(13) . . . ?
 C9 C8 N10 179.2(2) . . . ?
 C7 C9 C8 121.76(14) . . . ?
 C7 C9 C12 118.05(14) . . . ?
 C7 C9 H12 142.13(12) . . . ?
 C8 C9 C12 120.19(14) . . . ?
 C8 C9 H12 96.10(10) . . . ?
 C12 C9 H12 24.12(8) . . . ?
 C3 C11 C12 118.59(14) . . . ?
 C3 C11 H11 119.8(2) . . . ?
 C3 C11 H12 142.32(12) . . . ?
 C12 C11 H11 121.6(2) . . . ?
 C12 C11 H12 23.73(7) . . . ?
 H11 C11 H12 97.91(11) . . . ?
 C9 C12 C11 119.38(14) . . . ?
 C9 C12 H11 142.83(12) . . . ?
 C9 C12 H12 119.7(2) . . . ?
 C11 C12 H11 23.46(7) . . . ?
 C11 C12 H12 120.9(2) . . . ?
 H11 C12 H12 97.48(12) . . . ?
 N5 C13 C14 124.46(15) . . . ?
 N5 C13 H13 110.9(2) . . . ?
 N5 C13 H14 149.10(13) . . . ?
 C14 C13 H13 124.3(2) . . . ?
 C14 C13 H14 24.64(8) . . . ?
 H13 C13 H14 99.84(12) . . . ?
 C13 C14 C15 118.07(15) . . . ?
 C13 C14 H13 24.49(8) . . . ?
 C13 C14 H14 119.2(2) . . . ?
 C13 C14 H15 140.60(12) . . . ?
 C15 C14 H13 142.24(12) . . . ?
 C15 C14 H14 122.7(2) . . . ?
 C15 C14 H15 22.92(8) . . . ?
 H13 C14 H14 94.93(12) . . . ?
 H13 C14 H15 163.58(9) . . . ?
 H14 C14 H15 100.05(13) . . . ?
 C6 C15 C14 118.7(2) . . . ?
 C6 C15 H14 141.76(14) . . . ?
 C6 C15 H15 119.3(2) . . . ?
 C6 C15 H6 23.89(8) . . . ?
 C14 C15 H14 23.09(8) . . . ?
 C14 C15 H15 121.5(2) . . . ?
 C14 C15 H6 142.57(13) . . . ?
 H14 C15 H15 98.67(13) . . . ?
 H14 C15 H6 165.63(10) . . . ?
 H15 C15 H6 95.67(13) . . . ?
 C3 H11 C11 36.22(11) . . . ?
 C3 H11 C12 71.13(6) . . . ?
 C11 H11 C12 34.90(11) . . . ?
 C9 H12 C11 71.53(6) . . . ?
 C9 H12 C12 36.19(11) . . . ?
 C11 H12 C12 35.34(11) . . . ?
 N5 H13 C13 38.70(11) . . . ?
 N5 H13 C14 69.79(6) . . . ?
 C13 H13 C14 31.22(11) . . . ?
 C13 H14 C14 36.14(12) . . . ?
 C13 H14 C15 70.34(7) . . . ?
 C14 H14 C15 34.20(12) . . . ?
 C6 H15 C14 72.35(7) . . . ?
 C6 H15 C15 36.99(12) . . . ?
 C14 H15 C15 35.59(12) . . . ?
 C4 H6 C6 36.07(11) . . . ?
 C4 H6 C15 71.62(6) . . . ?
 C6 H6 C15 35.54(12) . . . ?

loop_
  _geom_contact_atom_site_label_1
  _geom_contact_atom_site_label_2
  _geom_contact_distance
  _geom_contact_site_symmetry_1
  _geom_contact_site_symmetry_2
  _geom_contact_publ_flag
 S1 N2 3.0739(13) 1_555 5_555 ?
 S1 N2 3.0739(13) 1_555 5_555 ?
 S1 C6 3.494(2) 1_555 5_545 ?
 S1 C6 3.494(2) 1_555 5_545 ?
 S1 C7 3.012(2) 1_555 5_555 ?
 S1 C7 3.012(2) 1_555 5_555 ?
 S1 H15 3.5198(4) 1_555 4_445 ?
 S1 H15 3.5198(4) 1_555 4_445 ?
 N2 N2 3.433(2) 1_555 5_555 ?
 N2 N2 3.433(2) 1_555 5_555 ?
 N2 C7 3.556(2) 1_555 5_555 ?
 N2 C7 3.556(2) 1_555 5_555 ?
 C4 H12 3.4053(14) 1_555 2_555 ?
 C4 H12 3.4053(14) 1_555 2_555 ?
 N5 C7 3.587(2) 1_555 1_565 ?
 N5 C7 3.587(2) 1_555 1_565 ?
 N5 H11 2.9022(14) 1_555 2_565 ?
 N5 H11 2.9022(14) 1_555 2_565 ?
 N5 H12 3.359(2) 1_555 2_555 ?
 N5 H12 3.359(2) 1_555 2_555 ?
 C6 H14 3.306(2) 1_555 8_545 ?
 C6 H14 3.306(2) 1_555 8_545 ?
 C6 H15 3.193(2) 1_555 8_545 ?
 C6 H15 3.193(2) 1_555 8_545 ?
 C8 C14 3.451(3) 1_555 4_445 ?
 C8 C14 3.451(3) 1_555 4_445 ?
 C8 C15 3.464(3) 1_555 4_445 ?
 C8 C15 3.464(3) 1_555 4_445 ?
 C8 H11 3.385(2) 1_555 1_545 ?
 C8 H11 3.385(2) 1_555 1_545 ?
 C8 H12 3.540(2) 1_555 3_445 ?
 C8 H12 3.540(2) 1_555 3_445 ?
 C8 H13 3.357(2) 1_555 2_555 ?
 C8 H13 3.357(2) 1_555 2_555 ?
 C8 H14 3.544(2) 1_555 4_435 ?
 C8 H14 3.544(2) 1_555 4_435 ?
 C8 H14 3.523(2) 1_555 4_445 ?
 C8 H14 3.523(2) 1_555 4_445 ?
 C8 H15 3.414(2) 1_555 4_445 ?
 C8 H15 3.414(2) 1_555 4_445 ?
 C9 H14 3.335(2) 1_555 4_445 ?
 C9 H14 3.335(2) 1_555 4_445 ?
 N10 C12 3.597(2) 1_555 3_445 ?
 N10 C12 3.597(2) 1_555 3_445 ?
 N10 C13 3.484(2) 1_555 4_435 ?
 N10 C13 3.484(2) 1_555 4_435 ?
 N10 C14 3.418(2) 1_555 4_435 ?
 N10 C14 3.418(2) 1_555 4_435 ?
 N10 C15 3.497(3) 1_555 4_445 ?
 N10 C15 3.497(3) 1_555 4_445 ?
 N10 H11 3.577(2) 1_555 1_545 ?
 N10 H11 3.577(2) 1_555 1_545 ?
 N10 H12 3.486(2) 1_555 1_545 ?
 N10 H12 2.670(2) 1_555 3_445 ?
 N10 H12 2.670(2) 1_555 3_445 ?
 N10 H12 3.486(2) 1_555 1_545 ?
 N10 H13 3.106(2) 1_555 2_555 ?
 N10 H13 2.888(2) 1_555 4_435 ?
 N10 H13 2.888(2) 1_555 4_435 ?
 N10 H13 3.106(2) 1_555 2_555 ?
 N10 H14 2.724(2) 1_555 4_435 ?
 N10 H14 2.724(2) 1_555 4_435 ?
 N10 H15 3.575(2) 1_555 4_445 ?
 N10 H15 3.575(2) 1_555 4_445 ?
 C11 C11 3.380(4) 1_555 2_555 ?
 C11 C11 3.380(4) 1_555 2_555 ?
 C11 H11 3.368(2) 1_555 2_555 ?
 C11 H11 3.368(2) 1_555 2_555 ?
 C11 H13 2.895(2) 1_555 2_565 ?
 C11 H13 2.895(2) 1_555 2_565 ?
 C12 H11 3.436(2) 1_555 2_555 ?
 C12 H11 3.436(2) 1_555 2_555 ?
 C12 H13 2.836(2) 1_555 2_565 ?
 C12 H13 2.836(2) 1_555 2_565 ?
 C12 H14 3.479(2) 1_555 4_445 ?
 C12 H14 3.479(2) 1_555 4_445 ?
 C13 H11 3.073(2) 1_555 2_565 ?
 C13 H11 3.073(2) 1_555 2_565 ?
 C13 H12 3.297(2) 1_555 2_565 ?
 C13 H12 3.297(2) 1_555 2_565 ?
 C14 H15 2.907(2) 1_555 8_555 ?
 C14 H15 2.907(2) 1_555 8_555 ?
 C14 H6 3.231(2) 1_555 8_555 ?
 C14 H6 3.231(2) 1_555 8_555 ?
 C15 H14 3.218(2) 1_555 8_545 ?
 C15 H14 3.218(2) 1_555 8_545 ?
 C15 H15 3.531(2) 1_555 8_545 ?
 C15 H15 3.086(2) 1_555 8_555 ?
 C15 H15 3.531(2) 1_555 8_545 ?
 C15 H15 3.086(2) 1_555 8_555 ?
 C15 H6 3.042(2) 1_555 8_555 ?
 C15 H6 3.042(2) 1_555 8_555 ?
 H11 H11 3.3536 1_555 2_565 ?
 H11 H11 3.3536 1_555 2_565 ?
 H11 H13 2.3666 1_555 2_565 ?
 H11 H13 2.3666 1_555 2_565 ?
 H12 H14 3.5882 1_555 4_445 ?
 H12 H14 3.5882 1_555 4_445 ?
 H14 H15 2.6806 1_555 8_555 ?
 H14 H15 2.6806 1_555 8_555 ?
 H14 H6 2.7911 1_555 8_555 ?
 H14 H6 2.7911 1_555 8_555 ?
 H15 H15 3.1041 1_555 8_545 ?
 H15 H15 3.1041 1_555 8_545 ?
 H15 H15 3.1041 1_555 8_555 ?
 H15 H15 3.1041 1_555 8_555 ?
 H15 H6 2.4494 1_555 8_555 ?
 H15 H6 2.4494 1_555 8_555 ?

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
 S1 S1 C7 N2 -13.1(2) . . . . ?
 S1 S1 C7 C9 167.8(2) . . . . ?
 S1 C7 N2 C3 -177.7(3) . . . . ?
 S1 C7 C9 C8 -5.7(2) . . . . ?
 S1 C7 C9 C12 175.1(3) . . . . ?
 S1 C7 C9 H12 173.5(4) . . . . ?
 N2 C3 C4 N5 -175.4(3) . . . . ?
 N2 C3 C4 C6 5.5(2) . . . . ?
 N2 C3 C4 H6 4.7(13) . . . . ?
 N2 C3 C11 C12 -3.6(2) . . . . ?
 N2 C3 C11 H11 175.8(4) . . . . ?
 N2 C3 C11 H12 -4.4(2) . . . . ?
 N2 C3 H11 C11 -6.3(3) . . . . ?
 N2 C3 H11 C12 -6.0(3) . . . . ?
 N2 C7 S1 S1 166.9(2) . . . . ?
 N2 C7 C9 C8 175.2(4) . . . . ?
 N2 C7 C9 C12 -4.0(2) . . . . ?
 N2 C7 C9 H12 -5.6(2) . . . . ?
 C3 N2 C7 S1 -177.7(3) . . . . ?
 C3 N2 C7 C9 1.3(2) . . . . ?
 C3 C4 N5 C13 -178.6(3) . . . . ?
 C3 C4 N5 H13 -172.(2) . . . . ?
 C3 C4 C6 C15 177.9(4) . . . . ?
 C3 C4 C6 H15 172.(2) . . . . ?
 C3 C4 C6 H6 -2.(3) . . . . ?
 C3 C4 H6 C6 178.(3) . . . . ?
 C3 C4 H6 C15 178.3(11) . . . . ?
 C3 C11 C12 C9 0.8(2) . . . . ?
 C3 C11 C12 H11 179.4(4) . . . . ?
 C3 C11 C12 H12 -178.8(4) . . . . ?
 C3 C11 H11 C3 0.00(15) . . . . ?
 C3 C11 H11 C12 -179.4(4) . . . . ?
 C3 C11 H12 C9 1.5(3) . . . . ?
 C3 C11 H12 C12 1.7(3) . . . . ?
 C3 H11 C11 C3 0.00(15) . . . . ?
 C3 H11 C11 C12 179.4(4) . . . . ?
 C3 H11 C12 C9 1.6(3) . . . . ?
 C3 H11 C12 C11 -0.4(3) . . . . ?
 C4 C3 N2 C7 -176.5(3) . . . . ?
 C4 C3 C11 C12 175.3(4) . . . . ?
 C4 C3 C11 H11 -5.2(2) . . . . ?
 C4 C3 C11 H12 174.6(4) . . . . ?
 C4 C3 H11 C11 175.5(3) . . . . ?
 C4 C3 H11 C12 175.9(2) . . . . ?
 C4 N5 C13 C14 0.0(3) . . . . ?
 C4 N5 C13 H13 173.(2) . . . . ?
 C4 N5 C13 H14 0.(2) . . . . ?
 C4 N5 H13 C13 -11.3(6) . . . . ?
 C4 N5 H13 C14 -7.5(12) . . . . ?
 C4 C6 C15 C14 1.2(2) . . . . ?
 C4 C6 C15 H14 2.(2) . . . . ?
 C4 C6 C15 H15 -171.(3) . . . . ?
 C4 C6 C15 H6 -180.(3) . . . . ?
 C4 C6 H15 C14 8.5(9) . . . . ?
 C4 C6 H15 C15 13.6(14) . . . . ?
 C4 C6 H6 C4 0.(3) . . . . ?
 C4 C6 H6 C15 179.8(5) . . . . ?
 C4 H6 C6 C4 0.(3) . . . . ?
 C4 H6 C6 C15 -179.8(5) . . . . ?
 C4 H6 C15 C6 0.(2) . . . . ?
 C4 H6 C15 C14 1.6(8) . . . . ?
 N5 C4 C3 N2 -175.4(3) . . . . ?
 N5 C4 C3 C11 5.6(2) . . . . ?
 N5 C4 C3 H11 3.4(2) . . . . ?
 N5 C4 C6 C15 -1.1(2) . . . . ?
 N5 C4 C6 H15 -7.(2) . . . . ?
 N5 C4 C6 H6 179.(3) . . . . ?
 N5 C4 H6 C6 -1.5(10) . . . . ?
 N5 C4 H6 C15 -1.6(10) . . . . ?
 N5 C13 C14 C15 0.1(3) . . . . ?
 N5 C13 C14 H13 172.(3) . . . . ?
 N5 C13 C14 H14 -180.(3) . . . . ?
 N5 C13 C14 H15 6.(2) . . . . ?
 N5 C13 H13 N5 0.(2) . . . . ?
 N5 C13 H13 C14 -173.2(8) . . . . ?
 N5 C13 H14 C14 0.6(8) . . . . ?
 N5 C13 H14 C15 0.4(13) . . . . ?
 N5 H13 C13 N5 0.(2) . . . . ?
 N5 H13 C13 C14 173.2(8) . . . . ?
 N5 H13 C14 C13 -5.(2) . . . . ?
 N5 H13 C14 C15 6.8(7) . . . . ?
 C6 C4 C3 N2 5.5(2) . . . . ?
 C6 C4 C3 C11 -173.5(3) . . . . ?
 C6 C4 C3 H11 -175.7(2) . . . . ?
 C6 C4 N5 C13 0.5(2) . . . . ?
 C6 C4 N5 H13 7.(2) . . . . ?
 C6 C4 H6 C6 0.0(4) . . . . ?
 C6 C4 H6 C15 0.(2) . . . . ?
 C6 C15 C14 C13 -0.7(3) . . . . ?
 C6 C15 C14 H13 -6.(2) . . . . ?
 C6 C15 C14 H14 179.(3) . . . . ?
 C6 C15 C14 H15 -172.(3) . . . . ?
 C6 C15 H14 C13 -1.2(7) . . . . ?
 C6 C15 H14 C14 -1.3(13) . . . . ?
 C6 C15 H15 C6 0.(3) . . . . ?
 C6 C15 H15 C14 171.6(6) . . . . ?
 C6 C15 H6 C4 0.(2) . . . . ?
 C6 C15 H6 C6 0.0(4) . . . . ?
 C6 H15 C14 C13 -7.3(7) . . . . ?
 C6 H15 C14 C15 5.(2) . . . . ?
 C6 H15 C15 C6 0.(3) . . . . ?
 C6 H15 C15 C14 -171.6(6) . . . . ?
 C6 H6 C4 C3 178.(3) . . . . ?
 C6 H6 C4 N5 -1.5(10) . . . . ?
 C6 H6 C4 C6 0.0(4) . . . . ?
 C6 H6 C15 C6 0.0(4) . . . . ?
 C6 H6 C15 C14 1.5(13) . . . . ?
 C7 S1 S1 C7 0.00(11) . . . . ?
 C7 N2 C3 C4 -176.5(3) . . . . ?
 C7 N2 C3 C11 2.5(2) . . . . ?
 C7 N2 C3 H11 5.6(2) . . . . ?
 C7 C9 C8 N10 -15.E1(2) . . . . ?
 C7 C9 C12 C11 2.7(2) . . . . ?
 C7 C9 C12 H11 1.8(2) . . . . ?
 C7 C9 C12 H12 -177.6(4) . . . . ?
 C7 C9 H12 C11 3.6(3) . . . . ?
 C7 C9 H12 C12 3.4(3) . . . . ?
 C8 C9 C7 S1 -5.7(2) . . . . ?
 C8 C9 C7 N2 175.2(4) . . . . ?
 C8 C9 C12 C11 -176.5(4) . . . . ?
 C8 C9 C12 H11 -177.4(4) . . . . ?
 C8 C9 C12 H12 3.1(2) . . . . ?
 C8 C9 H12 C11 -177.0(2) . . . . ?
 C8 C9 H12 C12 -177.3(3) . . . . ?
 C9 C7 S1 S1 -12.2(2) . . . . ?
 C9 C7 N2 C3 1.3(2) . . . . ?
 C9 C12 C11 C3 0.8(2) . . . . ?
 C9 C12 C11 H11 -178.6(4) . . . . ?
 C9 C12 C11 H12 179.6(4) . . . . ?
 C9 C12 H11 C3 1.6(3) . . . . ?
 C9 C12 H11 C11 2.0(3) . . . . ?
 C9 C12 H12 C9 0.0(2) . . . . ?
 C9 C12 H12 C11 -179.6(5) . . . . ?
 C9 H12 C11 C3 1.5(3) . . . . ?
 C9 H12 C11 C12 -0.2(3) . . . . ?
 C9 H12 C12 C9 0.0(2) . . . . ?
 C9 H12 C12 C11 179.6(5) . . . . ?
 N10 C8 C9 C7 -15.E1(2) . . . . ?
 N10 C8 C9 C12 3.E1(2) . . . . ?
 N10 C8 C9 H12 3.E1(2) . . . . ?
 C11 C3 N2 C7 2.5(2) . . . . ?
 C11 C3 C4 N5 5.6(2) . . . . ?
 C11 C3 C4 C6 -173.5(3) . . . . ?
 C11 C3 C4 H6 -174.3(13) . . . . ?
 C11 C3 H11 C11 0.0(4) . . . . ?
 C11 C3 H11 C12 0.4(3) . . . . ?
 C11 C12 C9 C7 2.7(2) . . . . ?
 C11 C12 C9 C8 -176.5(4) . . . . ?
 C11 C12 C9 H12 -179.6(4) . . . . ?
 C11 C12 H11 C3 -0.4(3) . . . . ?
 C11 C12 H11 C11 0.0(4) . . . . ?
 C11 C12 H12 C9 179.6(5) . . . . ?
 C11 C12 H12 C11 0.0(2) . . . . ?
 C11 H11 C3 N2 -6.3(3) . . . . ?
 C11 H11 C3 C4 175.5(3) . . . . ?
 C11 H11 C3 C11 0.0(4) . . . . ?
 C11 H11 C12 C9 2.0(3) . . . . ?
 C11 H11 C12 C11 0.0(4) . . . . ?
 C11 H12 C9 C7 3.6(3) . . . . ?
 C11 H12 C9 C8 -177.0(2) . . . . ?
 C11 H12 C9 C12 0.2(3) . . . . ?
 C11 H12 C12 C9 -179.6(5) . . . . ?
 C11 H12 C12 C11 0.0(2) . . . . ?
 C12 C9 C7 S1 175.1(3) . . . . ?
 C12 C9 C7 N2 -4.0(2) . . . . ?
 C12 C9 C8 N10 3.E1(2) . . . . ?
 C12 C9 H12 C11 0.2(3) . . . . ?
 C12 C9 H12 C12 0.0(4) . . . . ?
 C12 C11 C3 N2 -3.6(2) . . . . ?
 C12 C11 C3 C4 175.3(4) . . . . ?
 C12 C11 C3 H11 -179.4(4) . . . . ?
 C12 C11 H11 C3 179.4(4) . . . . ?
 C12 C11 H11 C12 0.0(2) . . . . ?
 C12 C11 H12 C9 -0.2(3) . . . . ?
 C12 C11 H12 C12 0.0(4) . . . . ?
 C12 H11 C3 N2 -6.0(3) . . . . ?
 C12 H11 C3 C4 175.9(2) . . . . ?
 C12 H11 C3 C11 0.4(3) . . . . ?
 C12 H11 C11 C3 -179.4(4) . . . . ?
 C12 H11 C11 C12 0.0(2) . . . . ?
 C12 H12 C9 C7 3.4(3) . . . . ?
 C12 H12 C9 C8 -177.3(3) . . . . ?
 C12 H12 C9 C12 0.0(4) . . . . ?
 C12 H12 C11 C3 1.7(3) . . . . ?
 C12 H12 C11 C12 0.0(4) . . . . ?
 C13 N5 C4 C3 -178.6(3) . . . . ?
 C13 N5 C4 C6 0.5(2) . . . . ?
 C13 N5 C4 H6 1.(2) . . . . ?
 C13 N5 H13 C13 0.0(4) . . . . ?
 C13 N5 H13 C14 3.8(14) . . . . ?
 C13 C14 C15 C6 -0.7(3) . . . . ?
 C13 C14 C15 H14 -180.(3) . . . . ?
 C13 C14 C15 H15 171.(3) . . . . ?
 C13 C14 C15 H6 -1.(2) . . . . ?
 C13 C14 H13 N5 -5.(2) . . . . ?
 C13 C14 H13 C13 0.0(4) . . . . ?
 C13 C14 H14 C13 0.(3) . . . . ?
 C13 C14 H14 C15 179.7(5) . . . . ?
 C13 C14 H15 C6 -7.3(7) . . . . ?
 C13 C14 H15 C15 -13.(2) . . . . ?
 C13 H13 N5 C4 -11.3(6) . . . . ?
 C13 H13 N5 C13 0.0(4) . . . . ?
 C13 H13 C14 C13 0.0(4) . . . . ?
 C13 H13 C14 C15 11.3(12) . . . . ?
 C13 H14 C14 C13 0.(3) . . . . ?
 C13 H14 C14 C15 -179.7(5) . . . . ?
 C13 H14 C15 C6 -1.2(7) . . . . ?
 C13 H14 C15 C14 0.(2) . . . . ?
 C14 C13 N5 C4 0.0(3) . . . . ?
 C14 C13 N5 H13 -173.(2) . . . . ?
 C14 C13 H13 N5 173.2(8) . . . . ?
 C14 C13 H13 C14 0.(3) . . . . ?
 C14 C13 H14 C14 0.0(4) . . . . ?
 C14 C13 H14 C15 0.(2) . . . . ?
 C14 C15 C6 C4 1.2(2) . . . . ?
 C14 C15 C6 H15 172.(3) . . . . ?
 C14 C15 C6 H6 -179.(3) . . . . ?
 C14 C15 H14 C13 0.(2) . . . . ?
 C14 C15 H14 C14 0.0(4) . . . . ?
 C14 C15 H15 C6 -171.6(6) . . . . ?
 C14 C15 H15 C14 0.(3) . . . . ?
 C14 C15 H6 C4 1.6(8) . . . . ?
 C14 C15 H6 C6 1.5(13) . . . . ?
 C14 H13 N5 C4 -7.5(12) . . . . ?
 C14 H13 N5 C13 3.8(14) . . . . ?
 C14 H13 C13 N5 -173.2(8) . . . . ?
 C14 H13 C13 C14 0.(3) . . . . ?
 C14 H14 C13 N5 0.6(8) . . . . ?
 C14 H14 C13 C14 0.0(4) . . . . ?
 C14 H14 C15 C6 -1.3(13) . . . . ?
 C14 H14 C15 C14 0.0(4) . . . . ?
 C14 H15 C6 C4 8.5(9) . . . . ?
 C14 H15 C6 C15 -5.(2) . . . . ?
 C14 H15 C15 C6 171.6(6) . . . . ?
 C14 H15 C15 C14 0.(3) . . . . ?
 C15 C6 C4 C3 177.9(4) . . . . ?
 C15 C6 C4 N5 -1.1(2) . . . . ?
 C15 C6 C4 H6 180.(3) . . . . ?
 C15 C6 H15 C14 -5.(2) . . . . ?
 C15 C6 H15 C15 0.0(4) . . . . ?
 C15 C6 H6 C4 -179.8(5) . . . . ?
 C15 C6 H6 C15 0.(3) . . . . ?
 C15 C14 C13 N5 0.1(3) . . . . ?
 C15 C14 C13 H13 -172.(3) . . . . ?
 C15 C14 C13 H14 180.(3) . . . . ?
 C15 C14 H13 N5 6.8(7) . . . . ?
 C15 C14 H13 C13 11.3(12) . . . . ?
 C15 C14 H14 C13 -179.7(5) . . . . ?
 C15 C14 H14 C15 0.(3) . . . . ?
 C15 C14 H15 C6 5.(2) . . . . ?
 C15 C14 H15 C15 0.0(4) . . . . ?
 C15 H14 C13 N5 0.4(13) . . . . ?
 C15 H14 C13 C14 0.(2) . . . . ?
 C15 H14 C14 C13 179.7(5) . . . . ?
 C15 H14 C14 C15 0.(3) . . . . ?
 C15 H15 C6 C4 13.6(14) . . . . ?
 C15 H15 C6 C15 0.0(4) . . . . ?
 C15 H15 C14 C13 -13.(2) . . . . ?
 C15 H15 C14 C15 0.0(4) . . . . ?
 C15 H6 C4 C3 178.3(11) . . . . ?
 C15 H6 C4 N5 -1.6(10) . . . . ?
 C15 H6 C4 C6 0.(2) . . . . ?
 C15 H6 C6 C4 179.8(5) . . . . ?
 C15 H6 C6 C15 0.(3) . . . . ?
 H11 C3 N2 C7 5.6(2) . . . . ?
 H11 C3 C4 N5 3.4(2) . . . . ?
 H11 C3 C4 C6 -175.7(2) . . . . ?
 H11 C3 C4 H6 -176.5(13) . . . . ?
 H11 C3 C11 C12 -179.4(4) . . . . ?
 H11 C3 C11 H11 0.00(10) . . . . ?
 H11 C3 C11 H12 179.8(5) . . . . ?
 H11 C11 C3 N2 175.8(4) . . . . ?
 H11 C11 C3 C4 -5.2(2) . . . . ?
 H11 C11 C3 H11 0.00(10) . . . . ?
 H11 C11 C12 C9 -178.6(4) . . . . ?
 H11 C11 C12 H11 0.00(13) . . . . ?
 H11 C11 C12 H12 1.8(3) . . . . ?
 H11 C12 C9 C7 1.8(2) . . . . ?
 H11 C12 C9 C8 -177.4(4) . . . . ?
 H11 C12 C9 H12 179.5(5) . . . . ?
 H11 C12 C11 C3 179.4(4) . . . . ?
 H11 C12 C11 H11 0.00(13) . . . . ?
 H11 C12 C11 H12 -1.8(4) . . . . ?
 H12 C9 C7 S1 173.5(4) . . . . ?
 H12 C9 C7 N2 -5.6(2) . . . . ?
 H12 C9 C8 N10 3.E1(2) . . . . ?
 H12 C9 C12 C11 -179.6(4) . . . . ?
 H12 C9 C12 H11 179.5(5) . . . . ?
 H12 C9 C12 H12 0.00(11) . . . . ?
 H12 C11 C3 N2 -4.4(2) . . . . ?
 H12 C11 C3 C4 174.6(4) . . . . ?
 H12 C11 C3 H11 179.8(5) . . . . ?
 H12 C11 C12 C9 179.6(4) . . . . ?
 H12 C11 C12 H11 -1.8(4) . . . . ?
 H12 C11 C12 H12 -0.03(12) . . . . ?
 H12 C12 C9 C7 -177.6(4) . . . . ?
 H12 C12 C9 C8 3.1(2) . . . . ?
 H12 C12 C9 H12 0.00(11) . . . . ?
 H12 C12 C11 C3 -178.8(4) . . . . ?
 H12 C12 C11 H11 1.8(3) . . . . ?
 H12 C12 C11 H12 0.00(12) . . . . ?
 H13 N5 C4 C3 -172.(2) . . . . ?
 H13 N5 C4 C6 7.(2) . . . . ?
 H13 N5 C4 H6 8.(3) . . . . ?
 H13 N5 C13 C14 -173.(2) . . . . ?
 H13 N5 C13 H13 0.(3) . . . . ?
 H13 N5 C13 H14 -173.(3) . . . . ?
 H13 C13 N5 C4 173.(2) . . . . ?
 H13 C13 N5 H13 0.(3) . . . . ?
 H13 C13 C14 C15 -172.(3) . . . . ?
 H13 C13 C14 H13 0.(4) . . . . ?
 H13 C13 C14 H14 8.(4) . . . . ?
 H13 C13 C14 H15 -167.(3) . . . . ?
 H13 C14 C13 N5 172.(3) . . . . ?
 H13 C14 C13 H13 0.(4) . . . . ?
 H13 C14 C13 H14 -8.(4) . . . . ?
 H13 C14 C15 C6 -6.(2) . . . . ?
 H13 C14 C15 H14 175.(4) . . . . ?
 H13 C14 C15 H15 166.(4) . . . . ?
 H13 C14 C15 H6 -7.(3) . . . . ?
 H14 C13 N5 C4 0.(2) . . . . ?
 H14 C13 N5 H13 -173.(3) . . . . ?
 H14 C13 C14 C15 180.(3) . . . . ?
 H14 C13 C14 H13 -8.(4) . . . . ?
 H14 C13 C14 H14 0.(4) . . . . ?
 H14 C13 C14 H15 -175.(4) . . . . ?
 H14 C14 C13 N5 -180.(3) . . . . ?
 H14 C14 C13 H13 8.(4) . . . . ?
 H14 C14 C13 H14 0.(4) . . . . ?
 H14 C14 C15 C6 179.(3) . . . . ?
 H14 C14 C15 H14 0.(4) . . . . ?
 H14 C14 C15 H15 -9.(4) . . . . ?
 H14 C14 C15 H6 178.(4) . . . . ?
 H14 C15 C6 C4 2.(2) . . . . ?
 H14 C15 C6 H15 172.(4) . . . . ?
 H14 C15 C6 H6 -178.(4) . . . . ?
 H14 C15 C14 C13 -180.(3) . . . . ?
 H14 C15 C14 H13 175.(4) . . . . ?
 H14 C15 C14 H14 0.(4) . . . . ?
 H14 C15 C14 H15 9.(5) . . . . ?
 H15 C6 C4 C3 172.(2) . . . . ?
 H15 C6 C4 N5 -7.(2) . . . . ?
 H15 C6 C4 H6 174.(4) . . . . ?
 H15 C6 C15 C14 172.(3) . . . . ?
 H15 C6 C15 H14 172.(4) . . . . ?
 H15 C6 C15 H15 0.(5) . . . . ?
 H15 C6 C15 H6 -9.(4) . . . . ?
 H15 C14 C13 N5 6.(2) . . . . ?
 H15 C14 C13 H13 -167.(3) . . . . ?
 H15 C14 C13 H14 -175.(4) . . . . ?
 H15 C14 C15 C6 -172.(3) . . . . ?
 H15 C14 C15 H14 9.(5) . . . . ?
 H15 C14 C15 H15 0.(5) . . . . ?
 H15 C14 C15 H6 -172.(4) . . . . ?
 H15 C15 C6 C4 -171.(3) . . . . ?
 H15 C15 C6 H15 0.(5) . . . . ?
 H15 C15 C6 H6 9.(4) . . . . ?
 H15 C15 C14 C13 171.(3) . . . . ?
 H15 C15 C14 H13 166.(4) . . . . ?
 H15 C15 C14 H14 -9.(4) . . . . ?
 H15 C15 C14 H15 0.(5) . . . . ?
 H6 C4 C3 N2 4.7(13) . . . . ?
 H6 C4 C3 C11 -174.3(13) . . . . ?
 H6 C4 C3 H11 -176.5(13) . . . . ?
 H6 C4 N5 C13 1.(2) . . . . ?
 H6 C4 N5 H13 8.(3) . . . . ?
 H6 C4 C6 C15 180.(3) . . . . ?
 H6 C4 C6 H15 174.(4) . . . . ?
 H6 C4 C6 H6 0.(4) . . . . ?
 H6 C6 C4 C3 -2.(3) . . . . ?
 H6 C6 C4 N5 179.(3) . . . . ?
 H6 C6 C4 H6 0.(4) . . . . ?
 H6 C6 C15 C14 -179.(3) . . . . ?
 H6 C6 C15 H14 -178.(4) . . . . ?
 H6 C6 C15 H15 9.(4) . . . . ?
 H6 C6 C15 H6 0.(4) . . . . ?
 H6 C15 C6 C4 -180.(3) . . . . ?
 H6 C15 C6 H15 -9.(4) . . . . ?
 H6 C15 C6 H6 0.(4) . . . . ?
 H6 C15 C14 C13 -1.(2) . . . . ?
 H6 C15 C14 H13 -7.(3) . . . . ?
 H6 C15 C14 H14 178.(4) . . . . ?
 H6 C15 C14 H15 -172.(4) . . . . ?

# Intensity data

