# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mizuhara1029
_database_code_depnum_ccdc_archive 'CCDC 1037500'
_audit_update_record             
;
2015-02-12 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;
_publcif_datablock.id            {c638efd3-74f9-4748-92b2-ab74fdc5135d}

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C11 H10 N2 O S'
_chemical_formula_moiety         'C11 H10 N2 O S'
_chemical_formula_weight         218.27
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.7456(6)
_cell_length_b                   10.9466(6)
_cell_length_c                   16.6473(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.4225(14)
_cell_angle_gamma                90.0000
_cell_volume                     1941.78(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17077
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.600
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912.00
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_T_max  0.834

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            18537
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted R-factor
(wR), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             4420
_reflns_number_gt                4163
_reflns_threshold_expression     F>2.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0796
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4420
_refine_ls_number_parameters     291
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[0.0057Fo² + 1.0000σ(Fo²)]'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.389
_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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
S1 S 0.65757(3) 0.03062(3) 0.19970(2) 0.01682(12) Uani 1.0 4 d . . .
S2 S 0.34886(3) 0.06995(3) 0.30575(2) 0.01819(12) Uani 1.0 4 d . . .
O1 O 0.73366(7) 0.11213(7) 0.42580(5) 0.0191(3) Uani 1.0 4 d . . .
O2 O 0.29242(9) 0.01106(8) 0.04567(6) 0.0241(3) Uani 1.0 4 d . . .
N2 N 0.45228(9) -0.08768(8) 0.11966(5) 0.0147(3) Uani 1.0 4 d . . .
N3 N 0.58946(10) -0.18715(9) 0.22435(6) 0.0178(3) Uani 1.0 4 d . . .
N5 N 0.55604(9) 0.20379(9) 0.36744(5) 0.0147(3) Uani 1.0 4 d . . .
N6 N 0.37483(10) 0.30003(9) 0.29571(6) 0.0190(3) Uani 1.0 4 d . . .
C1 C 0.62263(11) 0.10190(10) 0.39951(6) 0.0151(3) Uani 1.0 4 d . . .
C2 C 0.57806(10) 0.15165(10) 0.14723(6) 0.0142(3) Uani 1.0 4 d . . .
C4 C 0.55676(11) -0.01706(10) 0.40362(6) 0.0140(3) Uani 1.0 4 d . . .
C5 C 0.43471(10) 0.20657(10) 0.32567(6) 0.0147(3) Uani 1.0 4 d . . .
C6 C 0.46332(11) -0.31299(10) 0.12205(7) 0.0173(3) Uani 1.0 4 d . . .
C7 C 0.39469(11) 0.01836(10) 0.08721(7) 0.0168(3) Uani 1.0 4 d . . .
C8 C 0.62595(11) 0.32070(10) 0.37239(7) 0.0180(3) Uani 1.0 4 d . . .
C9 C 0.63756(11) 0.26531(10) 0.15340(6) 0.0171(3) Uani 1.0 4 d . . .
C10 C 0.45969(10) 0.13782(10) 0.10188(6) 0.0147(3) Uani 1.0 4 d . . .
C11 C 0.55518(10) -0.09469(10) 0.18048(6) 0.0151(3) Uani 1.0 4 d . . .
C12 C 0.43567(11) -0.04048(10) 0.36526(6) 0.0150(3) Uani 1.0 4 d . . .
C13 C 0.38032(11) -0.15471(11) 0.37184(7) 0.0179(3) Uani 1.0 4 d . . .
C14 C 0.53613(11) 0.42713(10) 0.37706(7) 0.0183(3) Uani 1.0 4 d . . .
C15 C 0.40031(11) 0.24119(10) 0.06521(6) 0.0168(3) Uani 1.0 4 d . . .
C16 C 0.45754(11) 0.35456(10) 0.07255(6) 0.0185(3) Uani 1.0 4 d . . .
C17 C 0.51795(12) -0.30082(10) 0.21037(7) 0.0199(3) Uani 1.0 4 d . . .
C18 C 0.62168(11) -0.11087(10) 0.44851(6) 0.0165(3) Uani 1.0 4 d . . .
C19 C 0.38255(11) -0.20287(10) 0.09667(7) 0.0188(3) Uani 1.0 4 d . . .
C20 C 0.56736(12) -0.22532(11) 0.45489(7) 0.0195(3) Uani 1.0 4 d . . .
C21 C 0.57688(11) 0.36657(10) 0.11589(6) 0.0183(3) Uani 1.0 4 d . . .
C22 C 0.44601(11) -0.24616(11) 0.41657(7) 0.0202(3) Uani 1.0 4 d . . .
C23 C 0.43266(12) 0.42106(11) 0.30618(7) 0.0207(3) Uani 1.0 4 d . . .
H1 H 0.3617 -0.2012 0.0391 0.0218 Uiso 1.0 4 calc R . .
H2 H 0.3057 -0.1992 0.1251 0.0226 Uiso 1.0 4 calc R . .
H3 H 0.4532 -0.2987 0.2439 0.0239 Uiso 1.0 4 calc R . .
H4 H 0.5722 -0.3677 0.2299 0.0242 Uiso 1.0 4 calc R . .
H5 H 0.5307 -0.3176 0.0886 0.0214 Uiso 1.0 4 calc R . .
H6 H 0.2992 -0.1642 0.3484 0.0230 Uiso 1.0 4 calc R . .
H7 H 0.4078 -0.3244 0.4227 0.0254 Uiso 1.0 4 calc R . .
H8 H 0.6122 -0.2857 0.4867 0.0238 Uiso 1.0 4 calc R . .
H9 H 0.7028 -0.0985 0.4756 0.0197 Uiso 1.0 4 calc R . .
H10 H 0.6890 0.3167 0.4163 0.0215 Uiso 1.0 4 calc R . .
H11 H 0.6700 0.3287 0.3273 0.0215 Uiso 1.0 4 calc R . .
H12 H 0.4999 0.4216 0.4274 0.0223 Uiso 1.0 4 calc R . .
H13 H 0.3652 0.4786 0.3087 0.0246 Uiso 1.0 4 calc R . .
H14 H 0.4682 0.4416 0.2557 0.0247 Uiso 1.0 4 calc R . .
H15 H 0.3175 0.2354 0.0364 0.0195 Uiso 1.0 4 calc R . .
H16 H 0.4141 0.4215 0.0446 0.0227 Uiso 1.0 4 calc R . .
H17 H 0.6186 0.4477 0.1175 0.0221 Uiso 1.0 4 calc R . .
H18 H 0.7206 0.2716 0.1843 0.0218 Uiso 1.0 4 calc R . .
H19 H 0.4121 -0.3861 0.1143 0.0211 Uiso 1.0 4 calc R . .
H20 H 0.5815 0.5035 0.3757 0.0220 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C2 1.7480(11) yes . .
S1 C11 1.7617(12) yes . .
S2 C5 1.7659(12) yes . .
S2 C12 1.7533(11) yes . .
O1 C1 1.2217(14) yes . .
O2 C7 1.2231(15) yes . .
N2 C7 1.3913(14) yes . .
N2 C11 1.4016(13) yes . .
N2 C19 1.4912(15) yes . .
N3 C11 1.2743(15) yes . .
N3 C17 1.4652(16) yes . .
N5 C1 1.3937(15) yes . .
N5 C5 1.3964(14) yes . .
N5 C8 1.4809(15) yes . .
N6 C5 1.2754(15) yes . .
N6 C23 1.4642(16) yes . .
C1 C4 1.4879(16) yes . .
C2 C9 1.3966(16) yes . .
C2 C10 1.4009(15) yes . .
C4 C12 1.3971(16) yes . .
C4 C18 1.4018(15) yes . .
C6 C17 1.5169(16) yes . .
C6 C19 1.5133(16) yes . .
C7 C10 1.4878(16) yes . .
C8 C14 1.5213(17) yes . .
C9 C21 1.3923(16) yes . .
C10 C15 1.3998(15) yes . .
C12 C13 1.3950(17) yes . .
C13 C22 1.3853(17) yes . .
C14 C23 1.5146(16) yes . .
C15 C16 1.3834(16) yes . .
C16 C21 1.3940(16) yes . .
C18 C20 1.3920(17) yes . .
C20 C22 1.3944(17) yes . .
C6 H5 0.970 no . .
C6 H19 0.970 no . .
C8 H10 0.931 no . .
C8 H11 0.942 no . .
C9 H18 0.973 no . .
C13 H6 0.914 no . .
C14 H12 0.970 no . .
C14 H20 0.970 no . .
C15 H15 0.957 no . .
C16 H16 0.957 no . .
C17 H3 0.948 no . .
C17 H4 0.966 no . .
C18 H9 0.938 no . .
C19 H1 0.956 no . .
C19 H2 1.005 no . .
C20 H8 0.940 no . .
C21 H17 0.994 no . .
C22 H7 0.961 no . .
C23 H13 0.965 no . .
C23 H14 0.993 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C2 S1 C11 104.24(5) yes . . .
C5 S2 C12 104.53(5) yes . . .
C7 N2 C11 126.58(9) yes . . .
C7 N2 C19 114.98(9) yes . . .
C11 N2 C19 117.55(9) yes . . .
C11 N3 C17 118.47(10) yes . . .
C1 N5 C5 127.47(10) yes . . .
C1 N5 C8 116.02(9) yes . . .
C5 N5 C8 116.31(9) yes . . .
C5 N6 C23 119.63(10) yes . . .
O1 C1 N5 119.55(10) yes . . .
O1 C1 C4 120.80(10) yes . . .
N5 C1 C4 119.62(10) yes . . .
S1 C2 C9 116.67(8) yes . . .
S1 C2 C10 122.58(9) yes . . .
C9 C2 C10 120.74(10) yes . . .
C1 C4 C12 124.06(10) yes . . .
C1 C4 C18 117.30(10) yes . . .
C12 C4 C18 118.63(11) yes . . .
S2 C5 N5 120.43(8) yes . . .
S2 C5 N6 112.39(8) yes . . .
N5 C5 N6 127.13(11) yes . . .
C17 C6 C19 109.68(10) yes . . .
O2 C7 N2 119.15(10) yes . . .
O2 C7 C10 121.25(10) yes . . .
N2 C7 C10 119.59(10) yes . . .
N5 C8 C14 110.12(10) yes . . .
C2 C9 C21 119.53(10) yes . . .
C2 C10 C7 123.90(10) yes . . .
C2 C10 C15 118.60(10) yes . . .
C7 C10 C15 117.45(10) yes . . .
S1 C11 N2 120.30(8) yes . . .
S1 C11 N3 112.76(8) yes . . .
N2 C11 N3 126.88(10) yes . . .
S2 C12 C4 121.86(9) yes . . .
S2 C12 C13 117.47(9) yes . . .
C4 C12 C13 120.66(10) yes . . .
C12 C13 C22 119.81(11) yes . . .
C8 C14 C23 109.47(10) yes . . .
C10 C15 C16 120.95(10) yes . . .
C15 C16 C21 119.94(10) yes . . .
N3 C17 C6 110.97(10) yes . . .
C4 C18 C20 121.02(11) yes . . .
N2 C19 C6 110.54(9) yes . . .
C18 C20 C22 119.27(11) yes . . .
C9 C21 C16 120.21(11) yes . . .
C13 C22 C20 120.61(11) yes . . .
N6 C23 C14 112.95(10) yes . . .
C17 C6 H5 109.710 no . . .
C17 C6 H19 110.072 no . . .
C19 C6 H5 108.926 no . . .
C19 C6 H19 108.940 no . . .
H5 C6 H19 109.486 no . . .
N5 C8 H10 108.383 no . . .
N5 C8 H11 109.843 no . . .
C14 C8 H10 113.458 no . . .
C14 C8 H11 110.922 no . . .
H10 C8 H11 103.907 no . . .
C2 C9 H18 118.827 no . . .
C21 C9 H18 121.644 no . . .
C12 C13 H6 117.450 no . . .
C22 C13 H6 122.636 no . . .
C8 C14 H12 108.947 no . . .
C8 C14 H20 109.555 no . . .
C23 C14 H12 109.465 no . . .
C23 C14 H20 109.882 no . . .
H12 C14 H20 109.503 no . . .
C10 C15 H15 120.451 no . . .
C16 C15 H15 118.548 no . . .
C15 C16 H16 117.460 no . . .
C21 C16 H16 122.520 no . . .
N3 C17 H3 107.226 no . . .
N3 C17 H4 108.029 no . . .
C6 C17 H3 110.586 no . . .
C6 C17 H4 113.644 no . . .
H3 C17 H4 106.069 no . . .
C4 C18 H9 121.209 no . . .
C20 C18 H9 117.770 no . . .
N2 C19 H1 106.659 no . . .
N2 C19 H2 105.201 no . . .
C6 C19 H1 110.288 no . . .
C6 C19 H2 112.142 no . . .
H1 C19 H2 111.760 no . . .
C18 C20 H8 119.132 no . . .
C22 C20 H8 121.553 no . . .
C9 C21 H17 121.077 no . . .
C16 C21 H17 118.662 no . . .
C13 C22 H7 120.394 no . . .
C20 C22 H7 118.984 no . . .
N6 C23 H13 106.589 no . . .
N6 C23 H14 107.901 no . . .
C14 C23 H13 114.698 no . . .
C14 C23 H14 109.028 no . . .
H13 C23 H14 105.202 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 S1 C11 N2 12.95(10) no . . . .
C2 S1 C11 N3 -169.79(7) no . . . .
C11 S1 C2 C9 178.65(7) no . . . .
C11 S1 C2 C10 -0.42(10) no . . . .
C5 S2 C12 C4 -11.12(10) no . . . .
C5 S2 C12 C13 170.17(8) no . . . .
C12 S2 C5 N5 11.53(10) no . . . .
C12 S2 C5 N6 -170.67(7) no . . . .
C7 N2 C11 S1 -21.80(16) no . . . .
C7 N2 C11 N3 161.35(11) no . . . .
C11 N2 C7 O2 -166.51(10) no . . . .
C11 N2 C7 C10 14.99(17) no . . . .
C7 N2 C19 C6 169.67(9) no . . . .
C19 N2 C7 O2 2.33(16) no . . . .
C19 N2 C7 C10 -176.18(9) no . . . .
C11 N2 C19 C6 -20.43(13) no . . . .
C19 N2 C11 S1 169.62(8) no . . . .
C19 N2 C11 N3 -7.23(16) no . . . .
C11 N3 C17 C6 31.04(15) no . . . .
C17 N3 C11 S1 -175.49(9) no . . . .
C17 N3 C11 N2 1.55(18) no . . . .
C1 N5 C5 S2 -1.72(15) no . . . .
C1 N5 C5 N6 -179.18(10) no . . . .
C5 N5 C1 O1 171.08(10) no . . . .
C5 N5 C1 C4 -10.78(16) no . . . .
C1 N5 C8 C14 -151.30(9) no . . . .
C8 N5 C1 O1 -3.43(14) no . . . .
C8 N5 C1 C4 174.71(8) no . . . .
C5 N5 C8 C14 33.56(12) no . . . .
C8 N5 C5 S2 172.77(8) no . . . .
C8 N5 C5 N6 -4.68(16) no . . . .
C5 N6 C23 C14 -21.49(15) no . . . .
C23 N6 C5 S2 -179.67(9) no . . . .
C23 N6 C5 N5 -2.05(18) no . . . .
O1 C1 C4 C12 -170.83(10) no . . . .
O1 C1 C4 C18 8.71(15) no . . . .
N5 C1 C4 C12 11.05(16) no . . . .
N5 C1 C4 C18 -169.41(9) no . . . .
S1 C2 C9 C21 -177.28(7) no . . . .
S1 C2 C10 C7 -5.84(15) no . . . .
S1 C2 C10 C15 176.81(7) no . . . .
C9 C2 C10 C7 175.12(9) no . . . .
C9 C2 C10 C15 -2.22(16) no . . . .
C10 C2 C9 C21 1.81(16) no . . . .
C1 C4 C12 S2 1.17(16) no . . . .
C1 C4 C12 C13 179.84(9) no . . . .
C1 C4 C18 C20 -179.44(9) no . . . .
C12 C4 C18 C20 0.13(16) no . . . .
C18 C4 C12 S2 -178.37(9) no . . . .
C18 C4 C12 C13 0.31(16) no . . . .
C17 C6 C19 N2 50.58(13) no . . . .
C19 C6 C17 N3 -56.71(13) no . . . .
O2 C7 C10 C2 -178.43(11) no . . . .
O2 C7 C10 C15 -1.05(17) no . . . .
N2 C7 C10 C2 0.05(17) no . . . .
N2 C7 C10 C15 177.42(9) no . . . .
N5 C8 C14 C23 -54.66(12) no . . . .
C2 C9 C21 C16 0.06(16) no . . . .
C2 C10 C15 C16 0.80(16) no . . . .
C7 C10 C15 C16 -176.72(9) no . . . .
S2 C12 C13 C22 178.49(8) no . . . .
C4 C12 C13 C22 -0.24(17) no . . . .
C12 C13 C22 C20 -0.27(18) no . . . .
C8 C14 C23 N6 49.25(13) no . . . .
C10 C15 C16 C21 1.03(16) no . . . .
C15 C16 C21 C9 -1.46(16) no . . . .
C4 C18 C20 C22 -0.62(17) no . . . .
C18 C20 C22 C13 0.69(18) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C7 3.1840(12) no . .
S2 C1 3.1665(12) no . .
O1 C5 3.5754(13) no . .
O1 C8 2.6603(14) no . .
O1 C18 2.7690(14) no . .
O2 C11 3.5653(14) no . .
O2 C15 2.7746(15) no . .
O2 C19 2.6326(15) no . .
N2 C2 2.9565(14) no . .
N2 C17 2.8190(14) no . .
N3 C19 2.8757(15) no . .
N5 C12 2.9685(15) no . .
N5 C23 2.8469(16) no . .
N6 C8 2.8412(16) no . .
C2 C16 2.7822(15) no . .
C4 C5 2.9928(15) no . .
C4 C22 2.7961(17) no . .
C5 C14 2.7401(16) no . .
C6 C11 2.7171(16) no . .
C9 C15 2.7852(16) no . .
C10 C11 2.9826(15) no . .
C10 C21 2.7990(16) no . .
C12 C20 2.7888(16) no . .
C13 C18 2.7804(16) no . .
S1 C1 3.4838(11) no . .
S1 C8 3.5851(13) no . 2_645
O1 C6 3.5467(15) no . 2_655
O1 C15 3.1776(13) no . 4_555
O1 C16 3.2203(13) no . 4_555
O1 C21 3.4953(14) no . 2_645
N3 C4 3.5732(15) no . .
N3 C9 3.3874(15) no . 2_645
N3 C12 3.4370(16) no . .
N3 C13 3.5540(17) no . .
N5 C20 3.4023(16) no . 3_656
N6 C19 3.4843(17) no . 2_555
C1 S1 3.4838(11) no . .
C2 C5 3.5694(16) no . .
C4 N3 3.5732(15) no . .
C4 C4 3.5967(16) no . 3_656
C4 C18 3.5940(16) no . 3_656
C5 C2 3.5694(16) no . .
C6 O1 3.5467(15) no . 2_645
C6 C16 3.4838(17) no . 3_655
C8 S1 3.5851(13) no . 2_655
C9 N3 3.3874(15) no . 2_655
C9 C18 3.5415(17) no . 2_655
C11 C12 3.5333(16) no . .
C12 N3 3.4370(16) no . .
C12 C11 3.5333(16) no . .
C13 N3 3.5540(17) no . .
C13 C15 3.5081(18) no . 2_545
C15 O1 3.1776(13) no . 4_454
C15 C13 3.5081(18) no . 2_555
C16 O1 3.2203(13) no . 4_454
C16 C6 3.4838(17) no . 3_655
C18 C4 3.5940(16) no . 3_656
C18 C9 3.5415(17) no . 2_645
C18 C21 3.5496(17) no . 2_645
C19 N6 3.4843(17) no . 2_545
C20 N5 3.4023(16) no . 3_656
C21 O1 3.4953(14) no . 2_655
C21 C18 3.5496(17) no . 2_655
S1 H18 2.7440 no . .
S2 H6 2.7304 no . .
O1 H9 2.4869 no . .
O1 H10 2.2913 no . .
O1 H11 2.9133 no . .
O2 H1 2.4469 no . .
O2 H2 2.6495 no . .
O2 H15 2.4773 no . .
N2 H3 3.1003 no . .
N2 H5 2.7245 no . .
N2 H19 3.2944 no . .
N3 H2 3.2781 no . .
N3 H5 2.6790 no . .
N3 H19 3.2905 no . .
N5 H12 2.6832 no . .
N5 H14 3.2670 no . .
N5 H20 3.2939 no . .
N6 H11 3.1629 no . .
N6 H12 2.7600 no . .
N6 H20 3.3021 no . .
C1 H9 2.6224 no . .
C1 H10 2.4624 no . .
C1 H11 2.8330 no . .
C2 H15 3.2783 no . .
C2 H17 3.3157 no . .
C4 H6 3.2312 no . .
C4 H8 3.2713 no . .
C5 H10 3.1828 no . .
C5 H11 2.8570 no . .
C5 H12 2.9308 no . .
C5 H13 3.0738 no . .
C5 H14 2.8657 no . .
C7 H1 2.5441 no . .
C7 H2 2.6726 no . .
C7 H15 2.6202 no . .
C8 H13 3.3460 no . .
C8 H14 2.7475 no . .
C9 H16 3.2932 no . .
C10 H16 3.2669 no . .
C10 H18 3.3002 no . .
C11 H1 3.1559 no . .
C11 H2 2.9513 no . .
C11 H3 2.7578 no . .
C11 H4 3.0992 no . .
C11 H5 2.8737 no . .
C12 H7 3.2768 no . .
C12 H9 3.2639 no . .
C13 H8 3.2689 no . .
C15 H17 3.2927 no . .
C16 H18 3.3034 no . .
C17 H1 3.3016 no . .
C17 H2 2.7602 no . .
C18 H7 3.2674 no . .
C19 H3 2.6842 no . .
C19 H4 3.3408 no . .
C20 H6 3.2518 no . .
C21 H15 3.2600 no . .
C22 H9 3.2388 no . .
C23 H10 3.3088 no . .
C23 H11 2.7237 no . .
H1 H3 3.5868 no . .
H1 H5 2.2829 no . .
H1 H19 2.4039 no . .
H2 H3 2.6078 no . .
H2 H5 2.8763 no . .
H2 H19 2.3613 no . .
H3 H5 2.8250 no . .
H3 H19 2.3492 no . .
H4 H5 2.4011 no . .
H4 H19 2.4182 no . .
H6 H7 2.3652 no . .
H7 H8 2.3521 no . .
H8 H9 2.2864 no . .
H10 H12 2.3623 no . .
H10 H20 2.4025 no . .
H11 H12 2.8176 no . .
H11 H14 2.6426 no . .
H11 H20 2.3266 no . .
H12 H13 2.3764 no . .
H12 H14 2.8425 no . .
H13 H20 2.4604 no . .
H14 H20 2.3033 no . .
H15 H16 2.2829 no . .
H16 H17 2.3858 no . .
H17 H18 2.4160 no . .
S1 H4 3.1885 no . 2_655
S1 H10 3.5712 no . 2_645
S1 H11 2.9557 no . 2_645
S1 H18 3.5820 no . 2_645
S1 H20 3.2297 no . 2_645
S2 H2 3.3105 no . 2_555
S2 H3 3.5480 no . 2_555
S2 H13 2.9643 no . 2_545
S2 H19 3.2910 no . 2_555
O1 H4 3.5384 no . 2_655
O1 H5 2.6869 no . 2_655
O1 H15 2.5615 no . 4_555
O1 H16 2.6111 no . 4_555
O1 H17 2.5639 no . 2_645
O2 H7 2.9056 no . 2_555
O2 H8 3.2110 no . 4_444
O2 H10 2.9683 no . 4_454
O2 H12 3.3747 no . 2_545
O2 H12 3.5647 no . 4_454
O2 H13 3.1518 no . 2_545
O2 H20 3.3931 no . 4_454
N3 H10 3.5483 no . 2_645
N3 H11 2.8327 no . 2_645
N3 H18 2.4256 no . 2_645
N5 H8 3.3323 no . 3_656
N6 H2 2.4820 no . 2_555
N6 H6 2.8720 no . 2_555
C1 H15 3.3941 no . 4_555
C1 H17 3.2959 no . 2_645
C2 H1 3.2947 no . 3_655
C2 H11 3.5989 no . .
C4 H17 3.5716 no . 2_645
C5 H2 2.9922 no . 2_555
C5 H8 3.3424 no . 3_656
C6 H9 3.5998 no . 4_444
C6 H14 3.4843 no . 1_545
C6 H16 3.1953 no . 1_545
C6 H16 3.4337 no . 3_655
C6 H17 3.1122 no . 1_545
C7 H13 3.4987 no . 2_545
C8 H7 3.4773 no . 3_656
C8 H15 3.2588 no . 4_555
C8 H18 3.4576 no . .
C9 H1 3.2815 no . 3_655
C9 H9 3.2749 no . 2_655
C9 H11 2.9533 no . .
C9 H14 3.2765 no . .
C10 H1 3.2923 no . 3_655
C11 H10 3.4982 no . 2_645
C11 H11 3.0886 no . 2_645
C11 H18 3.4084 no . 2_645
C12 H3 3.4936 no . .
C12 H9 3.5455 no . 3_656
C13 H3 2.8396 no . .
C13 H15 3.0226 no . 2_545
C14 H4 3.3819 no . 1_565
C14 H7 3.1854 no . 1_565
C14 H7 3.4961 no . 3_656
C14 H8 3.3191 no . 3_656
C15 H1 3.3010 no . 3_655
C15 H5 2.8800 no . 3_655
C15 H6 2.9209 no . 2_555
C15 H7 3.4190 no . 2_555
C15 H10 3.2014 no . 4_454
C16 H1 3.3134 no . 3_655
C16 H5 2.7319 no . 3_655
C16 H6 3.2125 no . 2_555
C16 H14 3.1819 no . .
C16 H16 3.5228 no . 3_665
C16 H19 2.9784 no . 1_565
C16 H19 3.5892 no . 3_655
C17 H13 3.4497 no . 1_545
C17 H14 2.9853 no . 1_545
C17 H17 3.4019 no . 1_545
C17 H18 3.2137 no . 2_645
C17 H20 3.4843 no . 1_545
C18 H1 3.4856 no . 4_545
C18 H17 3.1932 no . 2_645
C18 H18 3.2218 no . 2_645
C19 H8 3.2306 no . 4_444
C19 H9 3.3935 no . 4_444
C20 H1 3.3863 no . 4_545
C20 H12 3.0573 no . 3_656
C20 H18 3.4530 no . 2_645
C20 H20 3.2595 no . 1_545
C21 H1 3.2877 no . 3_655
C21 H4 3.4771 no . 1_565
C21 H5 3.5142 no . 1_565
C21 H5 3.4919 no . 3_655
C21 H9 3.0000 no . 2_655
C21 H11 3.5565 no . .
C21 H14 2.8559 no . .
C21 H16 3.5493 no . 3_665
C21 H19 3.2336 no . 1_565
C22 H3 2.9419 no . .
C22 H10 3.3891 no . 3_656
C22 H12 3.2229 no . 3_656
C22 H13 3.5578 no . 1_545
C22 H15 3.0402 no . 2_545
C22 H20 3.2169 no . 1_545
C23 H2 3.2184 no . 2_555
C23 H3 3.2543 no . 1_565
C23 H4 3.1138 no . 1_565
C23 H6 3.4705 no . 2_555
C23 H7 3.4249 no . 1_565
H1 C2 3.2947 no . 3_655
H1 C9 3.2815 no . 3_655
H1 C10 3.2923 no . 3_655
H1 C15 3.3010 no . 3_655
H1 C16 3.3134 no . 3_655
H1 C18 3.4856 no . 4_444
H1 C20 3.3863 no . 4_444
H1 C21 3.2877 no . 3_655
H1 H8 2.7140 no . 4_444
H1 H9 2.8932 no . 4_444
H2 S2 3.3105 no . 2_545
H2 N6 2.4820 no . 2_545
H2 C5 2.9922 no . 2_545
H2 C23 3.2184 no . 2_545
H2 H8 2.9024 no . 4_444
H2 H9 3.4072 no . 4_444
H2 H12 3.5424 no . 2_545
H2 H13 2.9826 no . 2_545
H3 S2 3.5480 no . 2_545
H3 C12 3.4936 no . .
H3 C13 2.8396 no . .
H3 C22 2.9419 no . .
H3 C23 3.2543 no . 1_545
H3 H6 2.9458 no . .
H3 H7 3.0899 no . .
H3 H13 2.8745 no . 1_545
H3 H14 2.8528 no . 1_545
H3 H20 3.2584 no . 1_545
H4 S1 3.1885 no . 2_645
H4 O1 3.5384 no . 2_645
H4 C14 3.3819 no . 1_545
H4 C21 3.4771 no . 1_545
H4 C23 3.1138 no . 1_545
H4 H13 3.2016 no . 1_545
H4 H14 2.4319 no . 1_545
H4 H17 2.8423 no . 1_545
H4 H18 2.9168 no . 2_645
H4 H20 2.7965 no . 1_545
H5 O1 2.6869 no . 2_645
H5 C15 2.8800 no . 3_655
H5 C16 2.7319 no . 3_655
H5 C21 3.5142 no . 1_545
H5 C21 3.4919 no . 3_655
H5 H10 3.3621 no . 2_645
H5 H15 2.9462 no . 3_655
H5 H16 3.1660 no . 1_545
H5 H16 2.6277 no . 3_655
H5 H17 2.7584 no . 1_545
H6 N6 2.8720 no . 2_545
H6 C15 2.9209 no . 2_545
H6 C16 3.2125 no . 2_545
H6 C23 3.4705 no . 2_545
H6 H3 2.9458 no . .
H6 H13 3.3477 no . 2_545
H6 H14 3.3630 no . 2_545
H6 H15 2.6600 no . 2_545
H6 H16 3.2181 no . 2_545
H7 O2 2.9056 no . 2_545
H7 C8 3.4773 no . 3_656
H7 C14 3.1854 no . 1_545
H7 C14 3.4961 no . 3_656
H7 C15 3.4190 no . 2_545
H7 C23 3.4249 no . 1_545
H7 H3 3.0899 no . .
H7 H10 2.9993 no . 3_656
H7 H12 2.9487 no . 1_545
H7 H12 2.7766 no . 3_656
H7 H13 2.8703 no . 1_545
H7 H15 2.6792 no . 2_545
H7 H20 2.8325 no . 1_545
H8 O2 3.2110 no . 4_545
H8 N5 3.3323 no . 3_656
H8 C5 3.3424 no . 3_656
H8 C14 3.3191 no . 3_656
H8 C19 3.2306 no . 4_545
H8 H1 2.7140 no . 4_545
H8 H2 2.9024 no . 4_545
H8 H12 3.5198 no . 1_545
H8 H12 2.4811 no . 3_656
H8 H20 2.9475 no . 1_545
H9 C6 3.5998 no . 4_545
H9 C9 3.2749 no . 2_645
H9 C12 3.5455 no . 3_656
H9 C19 3.3935 no . 4_545
H9 C21 3.0000 no . 2_645
H9 H1 2.8932 no . 4_545
H9 H2 3.4072 no . 4_545
H9 H16 3.0915 no . 4_555
H9 H17 2.6653 no . 2_645
H9 H18 3.2159 no . 2_645
H9 H19 3.0132 no . 4_545
H10 S1 3.5712 no . 2_655
H10 O2 2.9683 no . 4_555
H10 N3 3.5483 no . 2_655
H10 C11 3.4982 no . 2_655
H10 C15 3.2014 no . 4_555
H10 C22 3.3891 no . 3_656
H10 H5 3.3621 no . 2_655
H10 H7 2.9993 no . 3_656
H10 H15 2.3492 no . 4_555
H11 S1 2.9557 no . 2_655
H11 N3 2.8327 no . 2_655
H11 C2 3.5989 no . .
H11 C9 2.9533 no . .
H11 C11 3.0886 no . 2_655
H11 C21 3.5565 no . .
H11 H18 2.5865 no . .
H12 O2 3.3747 no . 2_555
H12 O2 3.5647 no . 4_555
H12 C20 3.0573 no . 3_656
H12 C22 3.2229 no . 3_656
H12 H2 3.5424 no . 2_555
H12 H7 2.9487 no . 1_565
H12 H7 2.7766 no . 3_656
H12 H8 3.5198 no . 1_565
H12 H8 2.4811 no . 3_656
H12 H12 2.9656 no . 3_666
H12 H20 3.5959 no . 3_666
H13 S2 2.9643 no . 2_555
H13 O2 3.1518 no . 2_555
H13 C7 3.4987 no . 2_555
H13 C17 3.4497 no . 1_565
H13 C22 3.5578 no . 1_565
H13 H2 2.9826 no . 2_555
H13 H3 2.8745 no . 1_565
H13 H4 3.2016 no . 1_565
H13 H6 3.3477 no . 2_555
H13 H7 2.8703 no . 1_565
H14 C6 3.4843 no . 1_565
H14 C9 3.2765 no . .
H14 C16 3.1819 no . .
H14 C17 2.9853 no . 1_565
H14 C21 2.8559 no . .
H14 H3 2.8528 no . 1_565
H14 H4 2.4319 no . 1_565
H14 H6 3.3630 no . 2_555
H14 H16 3.4932 no . .
H14 H17 2.9790 no . .
H14 H19 3.0161 no . 1_565
H15 O1 2.5615 no . 4_454
H15 C1 3.3941 no . 4_454
H15 C8 3.2588 no . 4_454
H15 C13 3.0226 no . 2_555
H15 C22 3.0402 no . 2_555
H15 H5 2.9462 no . 3_655
H15 H6 2.6600 no . 2_555
H15 H7 2.6792 no . 2_555
H15 H10 2.3492 no . 4_454
H16 O1 2.6111 no . 4_454
H16 C6 3.1953 no . 1_565
H16 C6 3.4337 no . 3_655
H16 C16 3.5228 no . 3_665
H16 C21 3.5493 no . 3_665
H16 H5 3.1660 no . 1_565
H16 H5 2.6277 no . 3_655
H16 H6 3.2181 no . 2_555
H16 H9 3.0915 no . 4_454
H16 H14 3.4932 no . .
H16 H16 3.0455 no . 3_665
H16 H17 3.0345 no . 3_665
H16 H19 2.4059 no . 1_565
H16 H19 3.4518 no . 3_655
H17 O1 2.5639 no . 2_655
H17 C1 3.2959 no . 2_655
H17 C4 3.5716 no . 2_655
H17 C6 3.1122 no . 1_565
H17 C17 3.4019 no . 1_565
H17 C18 3.1932 no . 2_655
H17 H4 2.8423 no . 1_565
H17 H5 2.7584 no . 1_565
H17 H9 2.6653 no . 2_655
H17 H14 2.9790 no . .
H17 H16 3.0345 no . 3_665
H17 H19 2.8650 no . 1_565
H18 S1 3.5820 no . 2_655
H18 N3 2.4256 no . 2_655
H18 C8 3.4576 no . .
H18 C11 3.4084 no . 2_655
H18 C17 3.2137 no . 2_655
H18 C18 3.2218 no . 2_655
H18 C20 3.4530 no . 2_655
H18 H4 2.9168 no . 2_655
H18 H9 3.2159 no . 2_655
H18 H11 2.5865 no . .
H19 S2 3.2910 no . 2_545
H19 C16 2.9784 no . 1_545
H19 C16 3.5892 no . 3_655
H19 C21 3.2336 no . 1_545
H19 H9 3.0132 no . 4_444
H19 H14 3.0161 no . 1_545
H19 H16 2.4059 no . 1_545
H19 H16 3.4518 no . 3_655
H19 H17 2.8650 no . 1_545
H20 S1 3.2297 no . 2_655
H20 O2 3.3931 no . 4_555
H20 C17 3.4843 no . 1_565
H20 C20 3.2595 no . 1_565
H20 C22 3.2169 no . 1_565
H20 H3 3.2584 no . 1_565
H20 H4 2.7965 no . 1_565
H20 H7 2.8325 no . 1_565
H20 H8 2.9475 no . 1_565
H20 H12 3.5959 no . 3_666

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
