data_1
_audit_creation_date              2017-02-02
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             1-H form (I)
_chemical_name_systematic         ?
_chemical_formula_moiety          'C6 H7 N3 S2'
_chemical_formula_sum             'C6 H7 N3 S2'
_chemical_formula_weight          185.27
_chemical_melting_point           ?
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'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'monoclinic'
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 1 21/n 1'
_space_group_name_Hall            '-P 2yn'
loop_
  _space_group_symop_operation_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                    13.571(2)
_cell_length_b                    5.8222(10)
_cell_length_c                    21.393(4)
_cell_angle_alpha                 90
_cell_angle_beta                  96.499(2)
_cell_angle_gamma                 90
_cell_volume                      1679.5(5)
_cell_formula_units_Z             8
_cell_measurement_reflns_used     10394
_cell_measurement_temperature     296(2)
_cell_measurement_theta_max       27.465
_cell_measurement_theta_min       3.021
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     0.570
_exptl_absorpt_correction_T_max   27.465
_exptl_absorpt_correction_T_min   3.021
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             'clear yellowish'
_exptl_crystal_colour_lustre      clear
_exptl_crystal_colour_modifier    yellowish
_exptl_crystal_density_diffrn     1.465
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        block
_exptl_crystal_F_000              768
_exptl_crystal_preparation        ?
_exptl_crystal_size_max           0.179
_exptl_crystal_size_mid           0.114
_exptl_crystal_size_min           0.1
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0563
_diffrn_reflns_av_unetI/netI      0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_k_max        6
_diffrn_reflns_limit_k_min        -7
_diffrn_reflns_limit_l_max        27
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_number             9894
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_theta_max          27.465
_diffrn_reflns_theta_min          3.021
_diffrn_ambient_temperature       296.15
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type   'CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_radiation_monochromator   'graphite'
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    ?
_diffrn_special_details           ?
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 2240
_reflns_number_total              3823
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement        ?
_computing_data_collection        ?
_computing_data_reduction         ?
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2015)'
_computing_structure_solution     'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max          0.239
_refine_diff_density_min          -0.324
_refine_diff_density_rms          0.062
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.007
_refine_ls_hydrogen_treatment     refall
_refine_ls_matrix_type            full
_refine_ls_number_parameters      255
_refine_ls_number_reflns          3823
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0960
_refine_ls_R_factor_gt            0.0471
_refine_ls_restrained_S_all       1.007
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0393P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0909
_refine_ls_wR_factor_ref          0.1092
_refine_special_details           ?
_olex2_refinement_description
;
;
_atom_sites_solution_hydrogens    difmap
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
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_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 S1A S 0.34992(6) 0.40290(13) 0.01397(4) 0.0426(2) Uani 1 1 d . . . . .
 S2A S 0.68245(6) -0.35569(14) 0.16578(4) 0.0498(2) Uani 1 1 d . . . . .
 N1A N 0.3732(2) -0.0138(5) 0.06266(14) 0.0462(7) Uani 1 1 d . . . . .
 H1AA H 0.304(3) -0.038(5) 0.0470(15) 0.070(11) Uiso 1 1 d . . . . .
 H1AB H 0.408(2) -0.111(5) 0.0740(13) 0.036(9) Uiso 1 1 d . . . . .
 N2A N 0.51340(18) 0.2049(4) 0.06416(11) 0.0381(6) Uani 1 1 d . . . . .
 H2A H 0.545(2) 0.324(5) 0.0504(13) 0.044(9) Uiso 1 1 d . . . . .
 N3A N 0.56729(18) 0.0299(4) 0.09548(10) 0.0366(6) Uani 1 1 d . . . . .
 C1A C 0.4153(2) 0.1829(5) 0.04842(12) 0.0340(7) Uani 1 1 d . . . . .
 C2A C 0.6608(2) 0.0643(5) 0.10588(13) 0.0376(7) Uani 1 1 d . . . . .
 H2AA H 0.692(2) 0.193(5) 0.0912(13) 0.046(9) Uiso 1 1 d . . . . .
 C3A C 0.7256(2) -0.1002(5) 0.13977(12) 0.0349(7) Uani 1 1 d . . . . .
 C4A C 0.8238(2) -0.0755(6) 0.15750(14) 0.0439(8) Uani 1 1 d . . . . .
 H4A H 0.8565(18) 0.052(4) 0.1457(11) 0.028(7) Uiso 1 1 d . . . . .
 C5A C 0.8648(3) -0.2651(7) 0.19194(16) 0.0552(10) Uani 1 1 d . . . . .
 H5A H 0.928(2) -0.280(5) 0.2057(15) 0.063(11) Uiso 1 1 d . . . . .
 C6A C 0.7979(3) -0.4277(7) 0.19968(16) 0.0544(9) Uani 1 1 d . . . . .
 H6A H 0.798(2) -0.561(6) 0.2223(15) 0.073(11) Uiso 1 1 d . . . . .
 S1B S 0.85931(6) 0.17371(15) 0.00929(4) 0.0524(3) Uani 1 1 d . . . . .
 S2B S 0.94975(7) 0.77817(16) -0.24941(4) 0.0613(3) Uani 1 1 d . . . . .
 N1B N 0.9969(2) 0.2659(6) -0.06528(16) 0.0547(8) Uani 1 1 d . . . . .
 H1BA H 1.016(2) 0.339(5) -0.0937(14) 0.046(10) Uiso 1 1 d . . . . .
 H1BB H 1.024(3) 0.147(6) -0.0498(17) 0.085(14) Uiso 1 1 d . . . . .
 N2B N 0.8656(2) 0.5083(4) -0.07202(12) 0.0466(7) Uani 1 1 d . . . . .
 H2B H 0.810(2) 0.554(5) -0.0573(14) 0.061(10) Uiso 1 1 d . . . . .
 N3B N 0.89994(18) 0.6100(4) -0.12334(11) 0.0427(6) Uani 1 1 d . . . . .
 C1B C 0.9122(2) 0.3215(5) -0.04599(13) 0.0404(7) Uani 1 1 d . . . . .
 C2B C 0.8564(3) 0.7978(6) -0.14156(15) 0.0452(8) Uani 1 1 d . . . . .
 H2BA H 0.809(2) 0.862(5) -0.1214(13) 0.046(9) Uiso 1 1 d . . . . .
 C3B C 0.8777(2) 0.9078(5) -0.19856(14) 0.0417(7) Uani 1 1 d . . . . .
 C4B C 0.8413(3) 1.1149(6) -0.22229(17) 0.0493(9) Uani 1 1 d . . . . .
 H4B H 0.8013(19) 1.201(4) -0.2029(12) 0.028(8) Uiso 1 1 d . . . . .
 C5B C 0.8741(3) 1.1615(7) -0.28121(19) 0.0622(11) Uani 1 1 d . . . . .
 H5B H 0.857(2) 1.285(6) -0.3023(15) 0.062(11) Uiso 1 1 d . . . . .
 C6B C 0.9307(3) 0.9992(7) -0.30150(19) 0.0651(11) Uani 1 1 d . . . . .
 H6B H 0.959(3) 0.993(6) -0.3391(16) 0.077(12) Uiso 1 1 d . . . . .


_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
 S1A C1A 1.680(3) . ?
 S2A C3A 1.714(3) . ?
 S2A C6A 1.702(4) . ?
 N1A H1AA 0.97(3) . ?
 N1A H1AB 0.76(3) . ?
 N1A C1A 1.331(4) . ?
 N2A H2A 0.88(3) . ?
 N2A N3A 1.382(3) . ?
 N2A C1A 1.342(3) . ?
 N3A C2A 1.280(3) . ?
 C2A H2AA 0.93(3) . ?
 C2A C3A 1.440(4) . ?
 C3A C4A 1.352(4) . ?
 C4A H4A 0.91(2) . ?
 C4A C5A 1.406(4) . ?
 C5A H5A 0.88(3) . ?
 C5A C6A 1.335(5) . ?
 C6A H6A 0.91(3) . ?
 S1B C1B 1.687(3) . ?
 S2B C3B 1.718(3) . ?
 S2B C6B 1.703(4) . ?
 N1B H1BA 0.81(3) . ?
 N1B H1BB 0.84(3) . ?
 N1B C1B 1.306(4) . ?
 N2B H2B 0.89(3) . ?
 N2B N3B 1.374(3) . ?
 N2B C1B 1.347(3) . ?
 N3B C2B 1.282(4) . ?
 C2B H2BA 0.90(3) . ?
 C2B C3B 1.435(4) . ?
 C3B C4B 1.378(4) . ?
 C4B H4B 0.88(2) . ?
 C4B C5B 1.410(5) . ?
 C5B H5B 0.87(3) . ?
 C5B C6B 1.322(5) . ?
 C6B H6B 0.93(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
 C6A S2A C3A 91.15(17) . . ?
 H1AA N1A H1AB 123(3) . . ?
 C1A N1A H1AA 118.1(19) . . ?
 C1A N1A H1AB 117(2) . . ?
 N3A N2A H2A 119.5(18) . . ?
 C1A N2A H2A 119.6(18) . . ?
 C1A N2A N3A 120.5(2) . . ?
 C2A N3A N2A 115.4(2) . . ?
 N1A C1A S1A 122.5(2) . . ?
 N1A C1A N2A 117.7(3) . . ?
 N2A C1A S1A 119.8(2) . . ?
 N3A C2A H2AA 123.1(17) . . ?
 N3A C2A C3A 121.4(3) . . ?
 C3A C2A H2AA 115.5(17) . . ?
 C2A C3A S2A 121.9(2) . . ?
 C4A C3A S2A 111.3(2) . . ?
 C4A C3A C2A 126.7(3) . . ?
 C3A C4A H4A 120.1(16) . . ?
 C3A C4A C5A 112.5(3) . . ?
 C5A C4A H4A 127.4(16) . . ?
 C4A C5A H5A 124(2) . . ?
 C6A C5A C4A 112.8(3) . . ?
 C6A C5A H5A 123(2) . . ?
 S2A C6A H6A 112(2) . . ?
 C5A C6A S2A 112.3(3) . . ?
 C5A C6A H6A 135(2) . . ?
 C6B S2B C3B 91.56(19) . . ?
 H1BA N1B H1BB 125(3) . . ?
 C1B N1B H1BA 118(2) . . ?
 C1B N1B H1BB 116(3) . . ?
 N3B N2B H2B 122(2) . . ?
 C1B N2B H2B 118(2) . . ?
 C1B N2B N3B 119.5(3) . . ?
 C2B N3B N2B 115.1(3) . . ?
 N1B C1B S1B 123.7(2) . . ?
 N1B C1B N2B 117.3(3) . . ?
 N2B C1B S1B 119.0(2) . . ?
 N3B C2B H2BA 122.6(18) . . ?
 N3B C2B C3B 120.6(3) . . ?
 C3B C2B H2BA 116.6(18) . . ?
 C2B C3B S2B 121.7(2) . . ?
 C4B C3B S2B 110.9(3) . . ?
 C4B C3B C2B 127.3(3) . . ?
 C3B C4B H4B 122.7(17) . . ?
 C3B C4B C5B 111.2(4) . . ?
 C5B C4B H4B 126.1(17) . . ?
 C4B C5B H5B 122(2) . . ?
 C6B C5B C4B 114.2(4) . . ?
 C6B C5B H5B 124(2) . . ?
 S2B C6B H6B 119(2) . . ?
 C5B C6B S2B 112.1(3) . . ?
 C5B C6B H6B 129(2) . . ?

loop_
  _geom_hbond_atom_site_label_D
  _geom_hbond_atom_site_label_H
  _geom_hbond_atom_site_label_A
  _geom_hbond_distance_DH
  _geom_hbond_distance_HA
  _geom_hbond_distance_DA
  _geom_hbond_angle_DHA
  _geom_hbond_site_symmetry_A
 N1A H1AA S1B 0.97(3) 2.53(3) 3.477(3) 166(3) 3_655
 N1A H1AB N3A 0.76(3) 2.31(3) 2.661(4) 109(3) .
 N2A H2A S1A 0.88(3) 2.63(3) 3.486(3) 164(2) 3_665
 N1B H1BA N3B 0.81(3) 2.27(3) 2.630(4) 108(3) .
 N1B H1BB S1B 0.84(3) 2.54(4) 3.356(3) 167(3) 3_755
 N2B H2B S1A 0.89(3) 2.47(3) 3.344(3) 169(3) 3_665

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
 S2A C3A C4A C5A 0.5(4) . . . . ?
 N2A N3A C2A C3A 178.1(2) . . . . ?
 N3A N2A C1A S1A 176.60(19) . . . . ?
 N3A N2A C1A N1A -1.6(4) . . . . ?
 N3A C2A C3A S2A 2.3(4) . . . . ?
 N3A C2A C3A C4A -174.8(3) . . . . ?
 C1A N2A N3A C2A 177.2(3) . . . . ?
 C2A C3A C4A C5A 177.9(3) . . . . ?
 C3A S2A C6A C5A 0.5(3) . . . . ?
 C3A C4A C5A C6A -0.1(4) . . . . ?
 C4A C5A C6A S2A -0.3(4) . . . . ?
 C6A S2A C3A C2A -178.1(2) . . . . ?
 C6A S2A C3A C4A -0.6(2) . . . . ?
 S2B C3B C4B C5B -0.3(4) . . . . ?
 N2B N3B C2B C3B -173.1(3) . . . . ?
 N3B N2B C1B S1B -170.4(2) . . . . ?
 N3B N2B C1B N1B 9.9(4) . . . . ?
 N3B C2B C3B S2B 8.0(4) . . . . ?
 N3B C2B C3B C4B -176.2(3) . . . . ?
 C1B N2B N3B C2B -174.2(3) . . . . ?
 C2B C3B C4B C5B -176.6(3) . . . . ?
 C3B S2B C6B C5B 0.6(3) . . . . ?
 C3B C4B C5B C6B 0.8(5) . . . . ?
 C4B C5B C6B S2B -0.9(5) . . . . ?
 C6B S2B C3B C2B 176.4(3) . . . . ?
 C6B S2B C3B C4B -0.1(3) . . . . ?

_shelx_SHELXL_version_number      '2014/7'

_olex2_submission_special_instructions 'No special instructions were received'
END
data_2
_audit_creation_date              2017-02-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number      '2014/7'
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             1-H form (II)
_chemical_name_systematic         ?
_chemical_formula_moiety          'C6 H7 N3 S2'
_chemical_formula_sum             'C6 H7 N3 S2'
_chemical_formula_weight          185.27
_chemical_melting_point           ?
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'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'monoclinic'
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 1 21/n 1'
_space_group_name_Hall            '-P 2yn'
loop_
  _space_group_symop_operation_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                    13.676(5)
_cell_length_b                    5.846(2)
_cell_length_c                    21.421(8)
_cell_angle_alpha                 90
_cell_angle_beta                  95.877(5)
_cell_angle_gamma                 90
_cell_volume                      1703.5(12)
_cell_formula_units_Z             8
_cell_measurement_reflns_used     10562
_cell_measurement_temperature     296.15
_cell_measurement_theta_max       27.465
_cell_measurement_theta_min       2.995
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     0.562
_exptl_absorpt_correction_T_max   27.465
_exptl_absorpt_correction_T_min   2.995
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             'clear yellow'
_exptl_crystal_colour_lustre      clear
_exptl_crystal_colour_primary     yellow
_exptl_crystal_density_diffrn     1.445
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        block
_exptl_crystal_F_000              768
_exptl_crystal_size_max           0.23
_exptl_crystal_size_mid           0.123
_exptl_crystal_size_min           0.11
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0537
_diffrn_reflns_av_unetI/netI      0.0785
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_k_max        7
_diffrn_reflns_limit_k_min        -6
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_limit_l_min        -27
_diffrn_reflns_number             9961
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_theta_max          27.466
_diffrn_reflns_theta_min          2.995
_diffrn_ambient_temperature       296.15
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type   'CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_radiation_monochromator   'graphite'
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    ?
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 1858
_reflns_number_total              3894
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement        ?
_computing_data_collection        ?
_computing_data_reduction         ?
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2015)'
_computing_structure_solution     'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max          0.563
_refine_diff_density_min          -0.606
_refine_diff_density_rms          0.079
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.040
_refine_ls_hydrogen_treatment     mixed
_refine_ls_matrix_type            full
_refine_ls_number_parameters      227
_refine_ls_number_reflns          3894
_refine_ls_number_restraints      4
_refine_ls_R_factor_all           0.1528
_refine_ls_R_factor_gt            0.0760
_refine_ls_restrained_S_all       1.040
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1282P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.2121
_refine_ls_wR_factor_ref          0.2576
_refine_special_details           ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2. Restrained distances
 H2A-N2A
 1.01 with sigma of 0.01
 H5A-C5A
 1.09 with sigma of 0.01
 H5B-C5B
 1.09 with sigma of 0.01
3. Rigid bond restraints
 S1B, C1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Aromatic/amide H refined with riding coordinates:
 N2B(H2B), C2B(H2BA), C6B(H6B)
4.b X=CH2 refined with riding coordinates:
 N1B(H1BA,H1BB), N1A(H1AA,H1AB)
;
_atom_sites_solution_hydrogens    mixed
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
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_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 S1B S 1.35820(12) 0.3267(3) 0.00732(9) 0.0866(6) Uani 1 1 d . U . . .
 S2B S 1.45281(15) -0.2738(4) -0.24898(9) 0.0968(7) Uani 1 1 d . . . . .
 N1B N 1.4977(4) 0.2339(9) -0.0639(3) 0.0896(17) Uani 1 1 d . . . . .
 H1BA H 1.5229 0.1505 -0.0912 0.108 Uiso 1 1 calc R . . . .
 H1BB H 1.5291 0.3515 -0.0483 0.108 Uiso 1 1 calc R . . . .
 N2B N 1.3665(4) -0.0073(10) -0.0730(2) 0.0853(16) Uani 1 1 d . . . . .
 H2B H 1.3163 -0.0643 -0.0576 0.102 Uiso 1 1 calc R . . . .
 N3B N 1.4001(4) -0.1030(9) -0.1232(2) 0.0797(15) Uani 1 1 d . . . . .
 C1B C 1.4125(4) 0.1823(10) -0.0463(3) 0.0705(15) Uani 1 1 d . U . . .
 C2B C 1.3548(5) -0.2943(12) -0.1428(3) 0.0823(18) Uani 1 1 d . . . . .
 H2BA H 1.3076 -0.3592 -0.1199 0.099 Uiso 1 1 calc R . . . .
 C3B C 1.3786(4) -0.3974(10) -0.1981(3) 0.0699(16) Uani 1 1 d . . . . .
 C4B C 1.3402(6) -0.6071(12) -0.2225(4) 0.0833(19) Uani 1 1 d . . . . .
 H4B H 1.296(4) -0.669(9) -0.190(2) 0.060(16) Uiso 1 1 d . . . . .
 C5B C 1.3723(6) -0.6544(15) -0.2808(4) 0.099(2) Uani 1 1 d D . . . .
 H5B H 1.351(5) -0.806(7) -0.309(3) 0.11(2) Uiso 1 1 d D . . . .
 C6B C 1.4320(6) -0.4890(15) -0.2992(3) 0.100(2) Uani 1 1 d . . . . .
 H6B H 1.4595 -0.4952 -0.3372 0.120 Uiso 1 1 calc R . . . .
 S1A S 0.85068(10) 0.0975(2) 0.01502(7) 0.0620(5) Uani 1 1 d . . . . .
 S2A S 1.18136(11) 0.8447(3) 0.16567(7) 0.0664(5) Uani 1 1 d . . . . .
 N1A N 0.8753(3) 0.5135(7) 0.0635(2) 0.0642(12) Uani 1 1 d . . . . .
 H1AA H 0.9114 0.6202 0.0814 0.077 Uiso 1 1 calc R . . . .
 H1AB H 0.8132 0.5349 0.0548 0.077 Uiso 1 1 calc R . . . .
 N2A N 1.0130(3) 0.2906(7) 0.0639(2) 0.0530(10) Uani 1 1 d D . . . .
 H2A H 1.050(4) 0.175(8) 0.041(2) 0.09(2) Uiso 1 1 d D . . . .
 N3A N 1.0663(3) 0.4634(7) 0.09506(18) 0.0521(10) Uani 1 1 d . . . . .
 C1A C 0.9156(4) 0.3154(8) 0.0494(2) 0.0509(12) Uani 1 1 d . . . . .
 C2A C 1.1596(4) 0.4277(9) 0.1052(2) 0.0502(12) Uani 1 1 d . . . . .
 H2AA H 1.193(3) 0.285(8) 0.0862(19) 0.040(11) Uiso 1 1 d . . . . .
 C3A C 1.2224(4) 0.5904(8) 0.1396(2) 0.0498(12) Uani 1 1 d . . . . .
 C4A C 1.3213(4) 0.5666(12) 0.1569(3) 0.0670(16) Uani 1 1 d . . . . .
 H4A H 1.354(3) 0.468(8) 0.146(2) 0.036(14) Uiso 1 1 d . . . . .
 C5A C 1.3625(5) 0.7543(13) 0.1911(3) 0.0751(17) Uani 1 1 d D . . . .
 H5A H 1.4393(15) 0.743(11) 0.209(3) 0.10(2) Uiso 1 1 d D . . . .
 C6A C 1.2964(5) 0.9156(12) 0.1993(3) 0.0758(18) Uani 1 1 d . . . . .
 H6A H 1.300(5) 1.073(12) 0.223(3) 0.10(2) Uiso 1 1 d . . . . .


_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
 S1B C1B 1.661(6) . ?
 S2B C3B 1.723(7) . ?
 S2B C6B 1.661(8) . ?
 N1B H1BA 0.8600 . ?
 N1B H1BB 0.8600 . ?
 N1B C1B 1.297(7) . ?
 N2B H2B 0.8600 . ?
 N2B N3B 1.334(6) . ?
 N2B C1B 1.370(7) . ?
 N3B C2B 1.325(8) . ?
 C2B H2BA 0.9300 . ?
 C2B C3B 1.397(8) . ?
 C3B C4B 1.413(8) . ?
 C4B H4B 1.03(5) . ?
 C4B C5B 1.392(11) . ?
 C5B H5B 1.094(10) . ?
 C5B C6B 1.351(11) . ?
 C6B H6B 0.9300 . ?
 S1A C1A 1.679(5) . ?
 S2A C3A 1.704(5) . ?
 S2A C6A 1.713(7) . ?
 N1A H1AA 0.8600 . ?
 N1A H1AB 0.8600 . ?
 N1A C1A 1.331(6) . ?
 N2A H2A 1.004(10) . ?
 N2A N3A 1.378(5) . ?
 N2A C1A 1.344(6) . ?
 N3A C2A 1.289(6) . ?
 C2A H2AA 1.05(4) . ?
 C2A C3A 1.433(7) . ?
 C3A C4A 1.374(8) . ?
 C4A H4A 0.78(4) . ?
 C4A C5A 1.404(9) . ?
 C5A H5A 1.085(10) . ?
 C5A C6A 1.331(9) . ?
 C6A H6A 1.05(7) . ?

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
 C6B S2B C3B 91.1(4) . . ?
 H1BA N1B H1BB 120.0 . . ?
 C1B N1B H1BA 120.0 . . ?
 C1B N1B H1BB 120.0 . . ?
 N3B N2B H2B 120.2 . . ?
 N3B N2B C1B 119.7(5) . . ?
 C1B N2B H2B 120.2 . . ?
 C2B N3B N2B 114.8(5) . . ?
 N1B C1B S1B 124.2(5) . . ?
 N1B C1B N2B 117.0(5) . . ?
 N2B C1B S1B 118.8(5) . . ?
 N3B C2B H2BA 120.3 . . ?
 N3B C2B C3B 119.3(6) . . ?
 C3B C2B H2BA 120.3 . . ?
 C2B C3B S2B 124.0(5) . . ?
 C2B C3B C4B 125.4(7) . . ?
 C4B C3B S2B 110.5(5) . . ?
 C3B C4B H4B 106(3) . . ?
 C5B C4B C3B 111.4(8) . . ?
 C5B C4B H4B 143(3) . . ?
 C4B C5B H5B 124(4) . . ?
 C6B C5B C4B 112.1(7) . . ?
 C6B C5B H5B 124(4) . . ?
 S2B C6B H6B 122.5 . . ?
 C5B C6B S2B 114.9(6) . . ?
 C5B C6B H6B 122.5 . . ?
 C3A S2A C6A 91.7(3) . . ?
 H1AA N1A H1AB 120.0 . . ?
 C1A N1A H1AA 120.0 . . ?
 C1A N1A H1AB 120.0 . . ?
 N3A N2A H2A 117(3) . . ?
 C1A N2A H2A 120(3) . . ?
 C1A N2A N3A 119.7(4) . . ?
 C2A N3A N2A 115.4(4) . . ?
 N1A C1A S1A 123.2(4) . . ?
 N1A C1A N2A 117.7(5) . . ?
 N2A C1A S1A 119.1(4) . . ?
 N3A C2A H2AA 122(2) . . ?
 N3A C2A C3A 120.7(5) . . ?
 C3A C2A H2AA 118(2) . . ?
 C2A C3A S2A 123.2(4) . . ?
 C4A C3A S2A 110.4(4) . . ?
 C4A C3A C2A 126.5(5) . . ?
 C3A C4A H4A 125(4) . . ?
 C3A C4A C5A 113.2(6) . . ?
 C5A C4A H4A 122(4) . . ?
 C4A C5A H5A 117(3) . . ?
 C6A C5A C4A 112.4(6) . . ?
 C6A C5A H5A 130(3) . . ?
 S2A C6A H6A 114(4) . . ?
 C5A C6A S2A 112.3(5) . . ?
 C5A C6A H6A 133(4) . . ?

loop_
  _geom_hbond_atom_site_label_D
  _geom_hbond_atom_site_label_H
  _geom_hbond_atom_site_label_A
  _geom_hbond_distance_DH
  _geom_hbond_distance_HA
  _geom_hbond_distance_DA
  _geom_hbond_angle_DHA
  _geom_hbond_site_symmetry_A
 N1B H1BB S1B 0.86 2.53 3.385(6) 172.3 3_865
 N2B H2B S1A 0.86 2.55 3.377(5) 161.2 3_755
 N1A H1AB S1B 0.86 2.70 3.519(5) 159.9 3_765
 N2A H2A S1A 1.004(10) 2.480(12) 3.483(5) 177(5) 3_755
 C2A H2AA S1B 1.05(4) 2.97(4) 3.646(5) 123(3) .
 C6A H6A S2A 1.05(7) 2.86(7) 3.817(7) 152(5) 2_755

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
 S2B C3B C4B C5B -0.4(7) . . . . ?
 N2B N3B C2B C3B 174.6(5) . . . . ?
 N3B N2B C1B S1B 168.8(5) . . . . ?
 N3B N2B C1B N1B -12.7(9) . . . . ?
 N3B C2B C3B S2B -8.6(9) . . . . ?
 N3B C2B C3B C4B 176.4(6) . . . . ?
 C1B N2B N3B C2B 175.5(6) . . . . ?
 C2B C3B C4B C5B 175.2(6) . . . . ?
 C3B S2B C6B C5B -0.3(7) . . . . ?
 C3B C4B C5B C6B 0.1(9) . . . . ?
 C4B C5B C6B S2B 0.2(9) . . . . ?
 C6B S2B C3B C2B -175.2(6) . . . . ?
 C6B S2B C3B C4B 0.4(5) . . . . ?
 S2A C3A C4A C5A 0.0(7) . . . . ?
 N2A N3A C2A C3A -177.3(4) . . . . ?
 N3A N2A C1A S1A -176.6(3) . . . . ?
 N3A N2A C1A N1A 2.9(7) . . . . ?
 N3A C2A C3A S2A -3.4(7) . . . . ?
 N3A C2A C3A C4A 175.6(5) . . . . ?
 C1A N2A N3A C2A -177.8(4) . . . . ?
 C2A C3A C4A C5A -179.1(5) . . . . ?
 C3A S2A C6A C5A 0.0(5) . . . . ?
 C3A C4A C5A C6A -0.1(8) . . . . ?
 C4A C5A C6A S2A 0.1(8) . . . . ?
 C6A S2A C3A C2A 179.1(4) . . . . ?
 C6A S2A C3A C4A 0.0(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
END
data_3
_audit_creation_date              2017-03-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number      '2014/7'
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             1-H form (III)
_chemical_name_systematic         ?
_chemical_formula_moiety          'C6 H7 N3 S2'
_chemical_formula_sum             'C6 H7 N3 S2'
_chemical_formula_weight          185.27
_chemical_melting_point           ?
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'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'monoclinic'
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 1 21/n 1'
_space_group_name_Hall            '-P 2yn'
loop_
  _space_group_symop_operation_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                    13.5702(19)
_cell_length_b                    5.8215(8)
_cell_length_c                    21.396(3)
_cell_angle_alpha                 90
_cell_angle_beta                  96.440(2)
_cell_angle_gamma                 90
_cell_volume                      1679.6(4)
_cell_formula_units_Z             8
_cell_measurement_reflns_used     2201
_cell_measurement_temperature     296.15
_cell_measurement_theta_max       25.574
_cell_measurement_theta_min       3.391
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     0.570
_exptl_absorpt_correction_T_max   27.442
_exptl_absorpt_correction_T_min   3.021
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             'clear brown'
_exptl_crystal_colour_lustre      clear
_exptl_crystal_colour_primary     brown
_exptl_crystal_density_diffrn     1.465
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        block
_exptl_crystal_F_000              768
_exptl_crystal_size_max           0.405
_exptl_crystal_size_mid           0.206
_exptl_crystal_size_min           0.162
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0333
_diffrn_reflns_av_unetI/netI      0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_k_max        7
_diffrn_reflns_limit_k_min        -7
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_limit_l_min        -27
_diffrn_reflns_number             9792
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_theta_max          27.442
_diffrn_reflns_theta_min          3.021
_diffrn_ambient_temperature       296.15
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type   'CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_radiation_monochromator   'graphite'
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    ?
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 2664
_reflns_number_total              3831
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement        ?
_computing_data_collection        ?
_computing_data_reduction         ?
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2015)'
_computing_structure_solution     'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max          0.323
_refine_diff_density_min          -0.254
_refine_diff_density_rms          0.052
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.049
_refine_ls_hydrogen_treatment     refall
_refine_ls_matrix_type            full
_refine_ls_number_parameters      255
_refine_ls_number_reflns          3831
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0655
_refine_ls_R_factor_gt            0.0395
_refine_ls_restrained_S_all       1.049
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0391P)²+0.1920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0860
_refine_ls_wR_factor_ref          0.0976
_refine_special_details           ?
_olex2_refinement_description
;
;
_atom_sites_solution_hydrogens    difmap
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
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_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 S1A S 0.84982(4) 0.40221(10) 0.01387(3) 0.04298(17) Uani 1 1 d . . . . .
 S2A S 1.18282(5) -0.35306(11) 0.16584(3) 0.05023(19) Uani 1 1 d . . . . .
 N1A N 0.87355(19) -0.0136(4) 0.06246(11) 0.0466(5) Uani 1 1 d . . . . .
 H1AA H 0.9049(18) -0.108(4) 0.0773(12) 0.044(8) Uiso 1 1 d . . . . .
 H1AB H 0.810(2) -0.047(4) 0.0473(13) 0.062(8) Uiso 1 1 d . . . . .
 N2A N 1.01345(14) 0.2061(3) 0.06412(9) 0.0388(4) Uani 1 1 d . . . . .
 H2A H 1.0414(17) 0.318(4) 0.0490(11) 0.048(7) Uiso 1 1 d . . . . .
 N3A N 1.06691(14) 0.0315(3) 0.09551(8) 0.0383(4) Uani 1 1 d . . . . .
 C1A C 0.91540(16) 0.1829(4) 0.04843(10) 0.0361(5) Uani 1 1 d . . . . .
 C2A C 1.16054(18) 0.0658(4) 0.10568(11) 0.0381(5) Uani 1 1 d . . . . .
 H2AA H 1.1909(16) 0.184(4) 0.0925(10) 0.039(6) Uiso 1 1 d . . . . .
 C3A C 1.22534(16) -0.0960(4) 0.13977(10) 0.0363(5) Uani 1 1 d . . . . .
 C4A C 1.32439(18) -0.0715(5) 0.15772(12) 0.0465(6) Uani 1 1 d . . . . .
 H4A H 1.3578(17) 0.054(4) 0.1505(11) 0.049(7) Uiso 1 1 d . . . . .
 C5A C 1.3650(2) -0.2618(5) 0.19185(13) 0.0548(7) Uani 1 1 d . . . . .
 H5A H 1.429(2) -0.267(5) 0.2070(13) 0.065(8) Uiso 1 1 d . . . . .
 C6A C 1.2980(2) -0.4237(5) 0.19980(13) 0.0550(7) Uani 1 1 d . . . . .
 H6A H 1.3023(19) -0.559(5) 0.2197(12) 0.067(9) Uiso 1 1 d . . . . .
 S1B S 1.35947(5) 0.17386(12) 0.00925(3) 0.0546(2) Uani 1 1 d . . . . .
 S2B S 1.44958(5) 0.77521(13) -0.24968(3) 0.0613(2) Uani 1 1 d . . . . .
 N1B N 1.49661(17) 0.2645(4) -0.06541(12) 0.0561(6) Uani 1 1 d . . . . .
 H1BA H 1.5210(19) 0.350(4) -0.0887(12) 0.054(8) Uiso 1 1 d . . . . .
 H1BB H 1.5277(19) 0.147(5) -0.0486(13) 0.064(9) Uiso 1 1 d . . . . .
 N2B N 1.36590(16) 0.5073(4) -0.07208(10) 0.0505(6) Uani 1 1 d . . . . .
 H2B H 1.314(2) 0.555(5) -0.0592(13) 0.066(9) Uiso 1 1 d . . . . .
 N3B N 1.39931(14) 0.6092(3) -0.12362(9) 0.0442(5) Uani 1 1 d . . . . .
 C1B C 1.41225(16) 0.3219(4) -0.04599(11) 0.0413(5) Uani 1 1 d . . . . .
 C2B C 1.35679(19) 0.7959(4) -0.14180(12) 0.0456(6) Uani 1 1 d . . . . .
 H2BA H 1.3114(18) 0.866(4) -0.1225(12) 0.053(7) Uiso 1 1 d . . . . .
 C3B C 1.37760(16) 0.9053(4) -0.19882(11) 0.0432(6) Uani 1 1 d . . . . .
 C4B C 1.3417(2) 1.1120(5) -0.22276(14) 0.0522(7) Uani 1 1 d . . . . .
 H4B H 1.3091(16) 1.192(4) -0.2020(10) 0.032(7) Uiso 1 1 d . . . . .
 C5B C 1.3733(2) 1.1600(6) -0.28160(15) 0.0634(8) Uani 1 1 d . . . . .
 H5B H 1.356(2) 1.282(5) -0.3050(15) 0.079(10) Uiso 1 1 d . . . . .
 C6B C 1.4304(2) 0.9957(6) -0.30197(15) 0.0675(8) Uani 1 1 d . . . . .
 H6B H 1.461(2) 0.985(5) -0.3380(14) 0.082(10) Uiso 1 1 d . . . . .


_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
 S1A C1A 1.679(2) . ?
 S2A C3A 1.719(2) . ?
 S2A C6A 1.698(3) . ?
 N1A H1AA 0.75(2) . ?
 N1A H1AB 0.90(3) . ?
 N1A C1A 1.327(3) . ?
 N2A H2A 0.83(2) . ?
 N2A N3A 1.379(2) . ?
 N2A C1A 1.342(3) . ?
 N3A C2A 1.280(3) . ?
 C2A H2AA 0.87(2) . ?
 C2A C3A 1.431(3) . ?
 C3A C4A 1.363(3) . ?
 C4A H4A 0.88(2) . ?
 C4A C5A 1.405(4) . ?
 C5A H5A 0.89(3) . ?
 C5A C6A 1.334(4) . ?
 C6A H6A 0.90(3) . ?
 S1B C1B 1.686(2) . ?
 S2B C3B 1.717(2) . ?
 S2B C6B 1.704(3) . ?
 N1B H1BA 0.80(2) . ?
 N1B H1BB 0.86(3) . ?
 N1B C1B 1.304(3) . ?
 N2B H2B 0.83(3) . ?
 N2B N3B 1.373(3) . ?
 N2B C1B 1.339(3) . ?
 N3B C2B 1.271(3) . ?
 C2B H2BA 0.88(2) . ?
 C2B C3B 1.432(3) . ?
 C3B C4B 1.375(3) . ?
 C4B H4B 0.81(2) . ?
 C4B C5B 1.403(4) . ?
 C5B H5B 0.89(3) . ?
 C5B C6B 1.334(4) . ?
 C6B H6B 0.92(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
 C6A S2A C3A 91.35(13) . . ?
 H1AA N1A H1AB 118(3) . . ?
 C1A N1A H1AA 119.7(19) . . ?
 C1A N1A H1AB 121.0(17) . . ?
 N3A N2A H2A 121.7(17) . . ?
 C1A N2A H2A 117.5(17) . . ?
 C1A N2A N3A 120.04(19) . . ?
 C2A N3A N2A 115.21(18) . . ?
 N1A C1A S1A 122.4(2) . . ?
 N1A C1A N2A 117.9(2) . . ?
 N2A C1A S1A 119.69(16) . . ?
 N3A C2A H2AA 124.6(15) . . ?
 N3A C2A C3A 121.7(2) . . ?
 C3A C2A H2AA 113.6(15) . . ?
 C2A C3A S2A 121.92(18) . . ?
 C4A C3A S2A 110.85(18) . . ?
 C4A C3A C2A 127.2(2) . . ?
 C3A C4A H4A 123.1(16) . . ?
 C3A C4A C5A 112.4(2) . . ?
 C5A C4A H4A 124.4(16) . . ?
 C4A C5A H5A 121.8(18) . . ?
 C6A C5A C4A 112.9(3) . . ?
 C6A C5A H5A 125.3(18) . . ?
 S2A C6A H6A 115.2(18) . . ?
 C5A C6A S2A 112.5(2) . . ?
 C5A C6A H6A 132.3(18) . . ?
 C6B S2B C3B 91.61(15) . . ?
 H1BA N1B H1BB 122(3) . . ?
 C1B N1B H1BA 118.6(19) . . ?
 C1B N1B H1BB 118.6(17) . . ?
 N3B N2B H2B 119.3(19) . . ?
 C1B N2B H2B 120.5(19) . . ?
 C1B N2B N3B 120.06(19) . . ?
 C2B N3B N2B 115.83(19) . . ?
 N1B C1B S1B 123.32(19) . . ?
 N1B C1B N2B 117.5(2) . . ?
 N2B C1B S1B 119.19(17) . . ?
 N3B C2B H2BA 124.8(16) . . ?
 N3B C2B C3B 121.0(2) . . ?
 C3B C2B H2BA 114.1(16) . . ?
 C2B C3B S2B 121.61(17) . . ?
 C4B C3B S2B 110.65(19) . . ?
 C4B C3B C2B 127.6(2) . . ?
 C3B C4B H4B 119.3(16) . . ?
 C3B C4B C5B 112.2(3) . . ?
 C5B C4B H4B 128.4(16) . . ?
 C4B C5B H5B 125.2(19) . . ?
 C6B C5B C4B 113.4(3) . . ?
 C6B C5B H5B 121.3(19) . . ?
 S2B C6B H6B 116.6(19) . . ?
 C5B C6B S2B 112.1(2) . . ?
 C5B C6B H6B 131.2(19) . . ?

loop_
  _geom_hbond_atom_site_label_D
  _geom_hbond_atom_site_label_H
  _geom_hbond_atom_site_label_A
  _geom_hbond_distance_DH
  _geom_hbond_distance_HA
  _geom_hbond_distance_DA
  _geom_hbond_angle_DHA
  _geom_hbond_site_symmetry_A
 N1A H1AB S1B 0.90(3) 2.59(3) 3.484(3) 171(2) 3_755
 N2A H2A S1A 0.83(2) 2.66(2) 3.481(2) 167(2) 3_765
 C6A H6A S2A 0.90(3) 2.97(3) 3.796(3) 153(2) 2_745
 N1B H1BB S1B 0.86(3) 2.50(3) 3.353(3) 171(2) 3_855
 N2B H2B S1A 0.83(3) 2.54(3) 3.349(2) 166(2) 3_765

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
 S2A C3A C4A C5A 0.6(3) . . . . ?
 N2A N3A C2A C3A 177.65(18) . . . . ?
 N3A N2A C1A S1A 176.55(15) . . . . ?
 N3A N2A C1A N1A -1.9(3) . . . . ?
 N3A C2A C3A S2A 3.3(3) . . . . ?
 N3A C2A C3A C4A -174.6(2) . . . . ?
 C1A N2A N3A C2A 176.82(19) . . . . ?
 C2A C3A C4A C5A 178.7(2) . . . . ?
 C3A S2A C6A C5A 0.0(2) . . . . ?
 C3A C4A C5A C6A -0.6(3) . . . . ?
 C4A C5A C6A S2A 0.4(3) . . . . ?
 C6A S2A C3A C2A -178.53(19) . . . . ?
 C6A S2A C3A C4A -0.30(18) . . . . ?
 S2B C3B C4B C5B 0.0(3) . . . . ?
 N2B N3B C2B C3B -173.3(2) . . . . ?
 N3B N2B C1B S1B -169.93(18) . . . . ?
 N3B N2B C1B N1B 9.6(4) . . . . ?
 N3B C2B C3B S2B 7.4(3) . . . . ?
 N3B C2B C3B C4B -176.3(3) . . . . ?
 C1B N2B N3B C2B -173.8(2) . . . . ?
 C2B C3B C4B C5B -176.6(2) . . . . ?
 C3B S2B C6B C5B 0.6(3) . . . . ?
 C3B C4B C5B C6B 0.5(4) . . . . ?
 C4B C5B C6B S2B -0.7(4) . . . . ?
 C6B S2B C3B C2B 176.5(2) . . . . ?
 C6B S2B C3B C4B -0.3(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
