# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_EOTsS
_database_code_depnum_ccdc_archive 'CCDC 1445215'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-02-19 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C9 H11 N O2 S2'
_chemical_formula_moiety         'C9 H11 N O2 S2'
_chemical_formula_weight         229.31
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.333(12)
_cell_length_b                   5.705(5)
_cell_length_c                   13.908(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.316(8)
_cell_angle_gamma                90.0000
_cell_volume                     1057.7(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2508
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.530
_exptl_crystal_size_min          0.180
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             480.00
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_T_max  0.918

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

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            10119
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_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) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2419
_reflns_number_gt                2015
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1423
_refine_ls_wR_factor_ref         0.3845
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2419
_refine_ls_number_parameters     127
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1671P)²+3.2448P] where P=(Fo²+2Fc²)/3'
_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         1.210
_refine_diff_density_min         -1.330
_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 0.98084(14) 0.0906(6) 0.86736(14) 0.1090(12) Uani 1.0 4 d . . .
S2 S 0.80158(14) -0.1414(5) 0.9065(2) 0.1090(11) Uani 1.0 4 d . . .
O1 O 0.7382(6) -0.168(3) 0.9848(8) 0.278(10) Uani 1.0 4 d . . .
O2 O 0.8468(7) -0.3441(10) 0.8658(9) 0.203(6) Uani 1.0 4 d . . .
N1 N 0.8923(4) 0.0303(10) 0.9443(4) 0.0629(13) Uani 1.0 4 d . . .
C1 C 1.1162(12) -0.186(2) 0.9730(6) 0.154(6) Uani 1.0 4 d . . .
C2 C 1.0682(7) -0.147(3) 0.8877(7) 0.133(5) Uani 1.0 4 d . . .
C3 C 0.7329(4) 0.0061(11) 0.8146(5) 0.0635(16) Uani 1.0 4 d . . .
C4 C 0.6827(6) 0.2144(13) 0.8345(5) 0.0749(18) Uani 1.0 4 d . . .
C5 C 0.6221(6) 0.3143(13) 0.7632(6) 0.0774(19) Uani 1.0 4 d . . .
C6 C 0.6111(5) 0.2153(13) 0.6744(5) 0.0671(16) Uani 1.0 4 d . . .
C7 C 0.6633(6) 0.0123(15) 0.6561(6) 0.081(2) Uani 1.0 4 d . . .
C8 C 0.7244(6) -0.0906(14) 0.7242(7) 0.086(3) Uani 1.0 4 d . . .
C9 C 0.5429(7) 0.325(2) 0.5984(7) 0.110(4) Uani 1.0 4 d . . .
H6 H 0.6569 -0.0566 0.5957 0.0974 Uiso 1.0 4 calc R . .
H7 H 0.5880 0.4525 0.7763 0.0928 Uiso 1.0 4 calc R . .
H8 H 0.6897 0.2851 0.8945 0.0899 Uiso 1.0 4 calc R . .
H10A H 0.4911 0.2161 0.5800 0.1320 Uiso 1.0 4 calc R . .
H10B H 0.5813 0.3647 0.5431 0.1320 Uiso 1.0 4 calc R . .
H10C H 0.5131 0.4646 0.6238 0.1320 Uiso 1.0 4 calc R . .
H11A H 1.1871 -0.1978 0.9597 0.1854 Uiso 1.0 4 calc R . .
H11B H 1.0953 -0.3405 0.9943 0.1854 Uiso 1.0 4 calc R . .
H13 H 0.7600 -0.2256 0.7095 0.1031 Uiso 1.0 4 calc R . .
H14A H 1.0324 -0.2898 0.8715 0.1600 Uiso 1.0 4 calc R . .
H14B H 1.1200 -0.1290 0.8404 0.1600 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_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 N1 1.648(6) yes . .
S1 C2 1.804(12) yes . .
S2 O1 1.402(11) yes . .
S2 O2 1.427(9) yes . .
S2 N1 1.635(6) yes . .
S2 C3 1.768(7) yes . .
N1 C1 1.460(11) yes . 3_757
C1 C2 1.354(14) yes . .
C3 C4 1.395(10) yes . .
C3 C8 1.375(11) yes . .
C4 C5 1.387(11) yes . .
C5 C6 1.363(10) yes . .
C6 C7 1.378(11) yes . .
C6 C9 1.514(12) yes . .
C7 C8 1.368(12) yes . .
C1 H11A 0.970 no . .
C1 H11B 0.970 no . .
C2 H14A 0.970 no . .
C2 H14B 0.970 no . .
C4 H8 0.930 no . .
C5 H7 0.930 no . .
C7 H6 0.930 no . .
C8 H13 0.930 no . .
C9 H10A 0.960 no . .
C9 H10B 0.960 no . .
C9 H10C 0.960 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
N1 S1 C2 102.2(4) yes . . .
O1 S2 O2 119.3(8) yes . . .
O1 S2 N1 105.6(6) yes . . .
O1 S2 C3 107.5(5) yes . . .
O2 S2 N1 107.3(5) yes . . .
O2 S2 C3 108.4(6) yes . . .
N1 S2 C3 108.3(3) yes . . .
S1 N1 S2 116.9(4) yes . . .
S1 N1 C1 117.0(7) yes . . 3_757
S2 N1 C1 123.3(7) yes . . 3_757
N1 C1 C2 122.9(11) yes 3_757 . .
S1 C2 C1 123.6(9) yes . . .
S2 C3 C4 120.3(6) yes . . .
S2 C3 C8 120.0(6) yes . . .
C4 C3 C8 119.5(7) yes . . .
C3 C4 C5 118.9(7) yes . . .
C4 C5 C6 121.7(7) yes . . .
C5 C6 C7 118.1(7) yes . . .
C5 C6 C9 120.7(7) yes . . .
C7 C6 C9 121.1(7) yes . . .
C6 C7 C8 121.9(7) yes . . .
C3 C8 C7 119.8(7) yes . . .
N1 C1 H11A 106.594 no 3_757 . .
N1 C1 H11B 106.592 no 3_757 . .
C2 C1 H11A 106.587 no . . .
C2 C1 H11B 106.596 no . . .
H11A C1 H11B 106.550 no . . .
S1 C2 H14A 106.431 no . . .
S1 C2 H14B 106.432 no . . .
C1 C2 H14A 106.427 no . . .
C1 C2 H14B 106.429 no . . .
H14A C2 H14B 106.478 no . . .
C3 C4 H8 120.559 no . . .
C5 C4 H8 120.560 no . . .
C4 C5 H7 119.135 no . . .
C6 C5 H7 119.132 no . . .
C6 C7 H6 119.065 no . . .
C8 C7 H6 119.066 no . . .
C3 C8 H13 120.116 no . . .
C7 C8 H13 120.101 no . . .
C6 C9 H10A 109.472 no . . .
C6 C9 H10B 109.473 no . . .
C6 C9 H10C 109.471 no . . .
H10A C9 H10B 109.470 no . . .
H10A C9 H10C 109.471 no . . .
H10B C9 H10C 109.470 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
N1 S1 C2 C1 -61.4(9) no . . . .
C2 S1 N1 S2 -88.4(5) no . . . .
C2 S1 N1 C1 110.2(5) no . . . 3_757
O1 S2 N1 S1 179.0(7) no . . . .
O1 S2 N1 C1 -20.8(8) no . . . 3_757
O1 S2 C3 C4 51.2(8) no . . . .
O1 S2 C3 C8 -125.3(8) no . . . .
O2 S2 N1 S1 50.8(6) no . . . .
O2 S2 N1 C1 -149.0(6) no . . . 3_757
O2 S2 C3 C4 -178.6(5) no . . . .
O2 S2 C3 C8 4.9(6) no . . . .
N1 S2 C3 C4 -62.5(5) no . . . .
N1 S2 C3 C8 120.9(5) no . . . .
C3 S2 N1 S1 -66.0(5) no . . . .
C3 S2 N1 C1 94.2(5) no . . . 3_757
S1 N1 C1 C2 -92.1(11) no . . 3_757 3_757
S2 N1 C1 C2 107.8(12) no . . 3_757 3_757
N1 C1 C2 S1 -4.7(18) no 3_757 . . .
S2 C3 C4 C5 -174.1(4) no . . . .
S2 C3 C8 C7 173.7(5) no . . . .
C4 C3 C8 C7 -2.9(10) no . . . .
C8 C3 C4 C5 2.4(10) no . . . .
C3 C4 C5 C6 -0.5(11) no . . . .
C4 C5 C6 C7 -0.9(10) no . . . .
C4 C5 C6 C9 178.8(6) no . . . .
C5 C6 C7 C8 0.4(11) no . . . .
C9 C6 C7 C8 -179.3(7) no . . . .
C6 C7 C8 C3 1.5(12) 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 O2 3.057(8) no . .
S1 N1 3.161(6) no . 3_757
S1 C2 3.498(10) no . 3_757
S1 C3 3.404(7) no . .
S2 C2 3.571(9) no . .
O1 C1 2.855(19) no . 3_757
O1 C2 3.580(15) no . 3_757
O1 C4 3.099(16) no . .
O2 C2 3.168(13) no . .
O2 C8 2.913(13) no . .
N1 N1 3.249(8) no . 3_757
N1 C1 3.246(16) no . .
N1 C4 3.325(9) no . .
C3 C6 2.778(9) no . .
C4 C7 2.743(11) no . .
C5 C8 2.743(11) no . .
O1 C7 3.262(16) no . 4_545
O2 C1 3.521(14) no . 3_747
O2 C4 3.359(11) no . 1_545
C1 O2 3.521(14) no . 3_747
C4 O2 3.359(11) no . 1_565
C7 O1 3.262(16) no . 4_544
C9 C9 3.554(15) no . 3_666
S1 H11A 3.4286 no . .
S1 H11A 3.3795 no . 3_757
S1 H11B 3.3722 no . .
S1 H11B 2.6185 no . 3_757
S2 H8 2.8568 no . .
S2 H11A 2.6874 no . 3_757
S2 H11B 3.3568 no . 3_757
S2 H13 2.8236 no . .
S2 H14A 3.2400 no . .
O1 H8 2.9386 no . .
O1 H11A 2.4310 no . 3_757
O1 H14B 3.4849 no . 3_757
O2 H13 2.5308 no . .
O2 H14A 2.4934 no . .
N1 H8 3.1314 no . .
N1 H11B 3.4922 no . .
N1 H14A 2.8175 no . .
N1 H14A 3.1054 no . 3_757
N1 H14B 3.5117 no . .
N1 H14B 3.0546 no . 3_757
C1 H8 3.1922 no . 3_757
C3 H6 3.2070 no . .
C3 H7 3.2331 no . .
C3 H11A 3.4697 no . 3_757
C4 H11A 3.3158 no . 3_757
C4 H13 3.2351 no . .
C5 H6 3.1898 no . .
C5 H10A 3.1059 no . .
C5 H10B 3.1094 no . .
C5 H10C 2.5449 no . .
C6 H8 3.2377 no . .
C6 H13 3.2346 no . .
C7 H7 3.1923 no . .
C7 H10A 2.7623 no . .
C7 H10B 2.7617 no . .
C7 H10C 3.2912 no . .
C8 H8 3.2350 no . .
C9 H6 2.6571 no . .
C9 H7 2.6357 no . .
H6 H10A 2.7076 no . .
H6 H10B 2.7010 no . .
H6 H10C 3.5648 no . .
H6 H13 2.2860 no . .
H7 H8 2.3127 no . .
H7 H10A 3.2834 no . .
H7 H10B 3.2810 no . .
H7 H10C 2.3255 no . .
H8 H11A 2.6282 no . 3_757
H8 H11B 3.2411 no . 3_757
H11A H14A 2.4319 no . .
H11A H14B 1.9067 no . .
H11B H14A 1.9070 no . .
H11B H14B 2.4850 no . .
S1 H14A 3.3916 no . 2_756
S1 H14B 3.5410 no . 2_756
S2 H8 3.5985 no . 1_545
S2 H11B 3.5280 no . 3_747
O1 H6 2.4697 no . 4_545
O1 H8 3.4201 no . 1_545
O1 H10A 3.2357 no . 2_646
O1 H10B 2.8467 no . 4_555
O1 H11B 3.5849 no . 3_747
O1 H13 3.1907 no . 4_545
O2 H8 3.0107 no . 1_545
O2 H11B 2.7487 no . 3_747
O2 H14B 3.3342 no . 2_746
C3 H10C 3.4169 no . 2_646
C4 H10B 3.2609 no . 4_555
C4 H10C 3.0413 no . 2_646
C5 H7 3.5128 no . 2_646
C5 H10A 3.5263 no . 2_656
C5 H10C 3.1349 no . 2_646
C5 H13 3.3007 no . 1_565
C6 H7 3.1382 no . 2_646
C6 H10C 3.5885 no . 2_646
C6 H11A 3.3460 no . 2_756
C7 H7 3.5179 no . 2_646
C7 H11A 3.0745 no . 2_756
C7 H14B 3.5396 no . 2_756
C8 H7 3.2690 no . 1_545
C8 H14B 3.4834 no . 2_756
C9 H7 3.2779 no . 2_646
C9 H8 3.5389 no . 4_554
C9 H10B 3.0978 no . 3_666
C9 H10C 3.3821 no . 3_666
H6 O1 2.4697 no . 4_544
H6 H8 3.2366 no . 4_554
H6 H10A 3.2358 no . 3_656
H6 H10B 3.5233 no . 1_545
H6 H10C 3.3657 no . 1_545
H6 H11A 3.0308 no . 2_756
H7 C5 3.5128 no . 2_656
H7 C6 3.1382 no . 2_656
H7 C7 3.5179 no . 2_656
H7 C8 3.2690 no . 1_565
H7 C9 3.2779 no . 2_656
H7 H10A 2.7313 no . 2_656
H7 H10C 3.4032 no . 2_646
H7 H10C 3.5166 no . 2_656
H7 H13 3.0972 no . 1_565
H8 S2 3.5985 no . 1_565
H8 O1 3.4201 no . 1_565
H8 O2 3.0107 no . 1_565
H8 C9 3.5389 no . 4_555
H8 H6 3.2366 no . 4_555
H8 H10A 3.4677 no . 2_656
H8 H10B 2.6890 no . 4_555
H8 H10C 3.2691 no . 2_646
H10A O1 3.2357 no . 2_656
H10A C5 3.5263 no . 2_646
H10A H6 3.2358 no . 3_656
H10A H7 2.7313 no . 2_646
H10A H8 3.4677 no . 2_646
H10A H10A 3.3342 no . 3_656
H10A H10B 3.0842 no . 3_666
H10A H10C 3.3696 no . 3_666
H10B O1 2.8467 no . 4_554
H10B C4 3.2609 no . 4_554
H10B C9 3.0978 no . 3_666
H10B H6 3.5233 no . 1_565
H10B H8 2.6890 no . 4_554
H10B H10A 3.0842 no . 3_666
H10B H10B 2.8988 no . 3_666
H10B H10C 2.7907 no . 3_666
H10B H11A 3.1101 no . 2_756
H10C C3 3.4169 no . 2_656
H10C C4 3.0413 no . 2_656
H10C C5 3.1349 no . 2_656
H10C C6 3.5885 no . 2_656
H10C C9 3.3821 no . 3_666
H10C H6 3.3657 no . 1_565
H10C H7 3.5166 no . 2_646
H10C H7 3.4032 no . 2_656
H10C H8 3.2691 no . 2_656
H10C H10A 3.3696 no . 3_666
H10C H10B 2.7907 no . 3_666
H10C H10C 3.4768 no . 3_666
H11A C6 3.3460 no . 2_746
H11A C7 3.0745 no . 2_746
H11A H6 3.0308 no . 2_746
H11A H10B 3.1101 no . 2_746
H11B S2 3.5280 no . 3_747
H11B O1 3.5849 no . 3_747
H11B O2 2.7487 no . 3_747
H11B H11B 3.1334 no . 3_747
H11B H14A 3.3141 no . 3_747
H13 O1 3.1907 no . 4_544
H13 C5 3.3007 no . 1_545
H13 H7 3.0972 no . 1_545
H13 H14B 2.8967 no . 2_746
H14A S1 3.3916 no . 2_746
H14A H11B 3.3141 no . 3_747
H14B S1 3.5410 no . 2_746
H14B O2 3.3342 no . 2_756
H14B C7 3.5396 no . 2_746
H14B C8 3.4834 no . 2_746
H14B H13 2.8967 no . 2_756

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        2,6-ditosyl-1,5,2,6-dithiadiazocane
_exptl_crystal_recrystallization_method 'Vapour Deposition'
####################################################################### 
# 
# 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_EO7
_database_code_depnum_ccdc_archive 'CCDC 1445216'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-02-19 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C19 H17 N O2 S2'
_chemical_formula_moiety         'C19 H17 N O2 S2'
_chemical_formula_weight         355.47
_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                   9.920(8)
_cell_length_b                   17.616(12)
_cell_length_c                   10.628(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 111.511(9)
_cell_angle_gamma                90.0000
_cell_volume                     1728(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4045
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.40
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744.00
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_T_max  0.909

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

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.827
_diffrn_reflns_number            17208
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_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) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3910
_reflns_number_gt                3169
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1371
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3910
_refine_ls_number_parameters     217
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0677P)²+0.3949P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.290
_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 0.75431(8) 0.54335(4) -0.11163(7) 0.0752(3) Uani 1.0 4 d . . .
S2 S 0.69223(5) 0.71458(2) 0.11490(5) 0.04372(16) Uani 1.0 4 d . . .
O1 O 0.71421(18) 0.72231(9) 0.25480(15) 0.0603(4) Uani 1.0 4 d . . .
O2 O 0.60399(16) 0.76844(8) 0.01879(16) 0.0606(4) Uani 1.0 4 d . . .
N1 N 0.61504(16) 0.63039(8) 0.06448(14) 0.0402(4) Uani 1.0 4 d . . .
C1 C 0.70013(18) 0.56429(10) 0.12568(18) 0.0408(4) Uani 1.0 4 d . . .
C2 C 0.5237(3) 0.62090(13) -0.08033(18) 0.0515(5) Uani 1.0 4 d . . .
C3 C 0.6090(3) 0.61293(15) -0.1721(3) 0.0671(7) Uani 1.0 4 d . . .
C4 C 0.7682(3) 0.52361(11) 0.0549(3) 0.0512(5) Uani 1.0 4 d . . .
C5 C 0.8570(3) 0.46038(13) 0.1177(3) 0.0672(7) Uani 1.0 4 d . . .
C6 C 0.8751(3) 0.43985(13) 0.2465(3) 0.0722(7) Uani 1.0 4 d . . .
C7 C 0.8009(3) 0.47766(12) 0.3190(3) 0.0601(6) Uani 1.0 4 d . . .
C8 C 0.8122(4) 0.45513(15) 0.4515(3) 0.0853(10) Uani 1.0 4 d . . .
C9 C 0.7374(5) 0.49003(17) 0.5164(3) 0.1004(12) Uani 1.0 4 d . . .
C10 C 0.6412(4) 0.54838(15) 0.4533(3) 0.0821(9) Uani 1.0 4 d . . .
C11 C 0.6274(3) 0.57317(13) 0.3269(2) 0.0576(6) Uani 1.0 4 d . . .
C12 C 0.7088(2) 0.53993(10) 0.25670(19) 0.0453(5) Uani 1.0 4 d . . .
C13 C 0.8660(2) 0.71280(9) 0.10467(18) 0.0397(4) Uani 1.0 4 d . . .
C14 C 0.8905(3) 0.75088(13) 0.0013(2) 0.0564(6) Uani 1.0 4 d . . .
C15 C 1.0275(3) 0.74977(14) -0.0057(3) 0.0602(6) Uani 1.0 4 d . . .
C16 C 1.1405(3) 0.71073(12) 0.0888(2) 0.0510(5) Uani 1.0 4 d . . .
C17 C 1.1126(2) 0.67159(12) 0.18960(19) 0.0506(5) Uani 1.0 4 d . . .
C18 C 0.9781(2) 0.67266(11) 0.20041(18) 0.0463(5) Uani 1.0 4 d . . .
C19 C 1.2898(3) 0.71108(19) 0.0822(3) 0.0792(8) Uani 1.0 4 d . . .
H3A H 0.6502 0.6619 -0.1799 0.0805 Uiso 1.0 4 calc R . .
H3B H 0.5436 0.5982 -0.2616 0.0805 Uiso 1.0 4 calc R . .
H11 H 0.9626 0.6470 0.2704 0.0556 Uiso 1.0 4 calc R . .
H12 H 0.8154 0.7771 -0.0633 0.0677 Uiso 1.0 4 calc R . .
H13 H 1.0436 0.7757 -0.0751 0.0722 Uiso 1.0 4 calc R . .
H14 H 1.1868 0.6437 0.2520 0.0607 Uiso 1.0 4 calc R . .
H15 H 0.5635 0.6125 0.2868 0.0691 Uiso 1.0 4 calc R . .
H16A H 0.4598 0.6644 -0.1095 0.0618 Uiso 1.0 4 calc R . .
H16B H 0.4636 0.5762 -0.0902 0.0618 Uiso 1.0 4 calc R . .
H17 H 0.9030 0.4329 0.0704 0.0806 Uiso 1.0 4 calc R . .
H18 H 0.5858 0.5707 0.4974 0.0986 Uiso 1.0 4 calc R . .
H21 H 0.7493 0.4754 0.6040 0.1205 Uiso 1.0 4 calc R . .
H22 H 0.8733 0.4151 0.4937 0.1024 Uiso 1.0 4 calc R . .
H23 H 0.9376 0.4002 0.2875 0.0866 Uiso 1.0 4 calc R . .
H24A H 1.3539 0.6809 0.1547 0.0951 Uiso 1.0 4 calc R . .
H24B H 1.3253 0.7622 0.0904 0.0951 Uiso 1.0 4 calc R . .
H24C H 1.2852 0.6903 -0.0028 0.0951 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_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 C3 1.820(3) yes . .
S1 C4 1.759(3) yes . .
S2 O1 1.428(2) yes . .
S2 O2 1.4332(16) yes . .
S2 N1 1.6650(17) yes . .
S2 C13 1.767(3) yes . .
N1 C1 1.445(3) yes . .
N1 C2 1.482(3) yes . .
C1 C4 1.381(4) yes . .
C1 C12 1.429(3) yes . .
C2 C3 1.514(4) yes . .
C4 C5 1.425(3) yes . .
C5 C6 1.363(5) yes . .
C6 C7 1.413(5) yes . .
C7 C8 1.427(5) yes . .
C7 C12 1.426(3) yes . .
C8 C9 1.335(6) yes . .
C9 C10 1.396(5) yes . .
C10 C11 1.371(4) yes . .
C11 C12 1.411(4) yes . .
C13 C14 1.382(4) yes . .
C13 C18 1.394(3) yes . .
C14 C15 1.388(4) yes . .
C15 C16 1.383(3) yes . .
C16 C17 1.384(4) yes . .
C16 C19 1.509(4) yes . .
C17 C18 1.381(4) yes . .
C2 H16A 0.970 no . .
C2 H16B 0.970 no . .
C3 H3A 0.970 no . .
C3 H3B 0.970 no . .
C5 H17 0.930 no . .
C6 H23 0.930 no . .
C8 H22 0.930 no . .
C9 H21 0.930 no . .
C10 H18 0.930 no . .
C11 H15 0.930 no . .
C14 H12 0.930 no . .
C15 H13 0.930 no . .
C17 H14 0.930 no . .
C18 H11 0.930 no . .
C19 H24A 0.960 no . .
C19 H24B 0.960 no . .
C19 H24C 0.960 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
C3 S1 C4 104.34(12) yes . . .
O1 S2 O2 119.94(11) yes . . .
O1 S2 N1 107.26(9) yes . . .
O1 S2 C13 106.61(10) yes . . .
O2 S2 N1 105.76(9) yes . . .
O2 S2 C13 108.82(11) yes . . .
N1 S2 C13 107.96(9) yes . . .
S2 N1 C1 116.68(12) yes . . .
S2 N1 C2 117.96(13) yes . . .
C1 N1 C2 114.23(15) yes . . .
N1 C1 C4 119.64(18) yes . . .
N1 C1 C12 119.79(18) yes . . .
C4 C1 C12 120.53(17) yes . . .
N1 C2 C3 113.94(18) yes . . .
S1 C3 C2 113.12(17) yes . . .
S1 C4 C1 124.88(15) yes . . .
S1 C4 C5 115.6(2) yes . . .
C1 C4 C5 119.5(3) yes . . .
C4 C5 C6 120.6(3) yes . . .
C5 C6 C7 121.3(3) yes . . .
C6 C7 C8 122.6(3) yes . . .
C6 C7 C12 118.9(3) yes . . .
C8 C7 C12 118.5(3) yes . . .
C7 C8 C9 121.6(3) yes . . .
C8 C9 C10 120.2(3) yes . . .
C9 C10 C11 120.7(4) yes . . .
C10 C11 C12 121.0(3) yes . . .
C1 C12 C7 118.9(2) yes . . .
C1 C12 C11 123.28(17) yes . . .
C7 C12 C11 117.8(2) yes . . .
S2 C13 C14 119.98(14) yes . . .
S2 C13 C18 119.96(17) yes . . .
C14 C13 C18 120.1(2) yes . . .
C13 C14 C15 119.76(19) yes . . .
C14 C15 C16 121.1(3) yes . . .
C15 C16 C17 118.1(3) yes . . .
C15 C16 C19 120.8(3) yes . . .
C17 C16 C19 121.07(19) yes . . .
C16 C17 C18 122.05(18) yes . . .
C13 C18 C17 118.9(2) yes . . .
N1 C2 H16A 108.772 no . . .
N1 C2 H16B 108.769 no . . .
C3 C2 H16A 108.767 no . . .
C3 C2 H16B 108.761 no . . .
H16A C2 H16B 107.650 no . . .
S1 C3 H3A 108.958 no . . .
S1 C3 H3B 108.949 no . . .
C2 C3 H3A 108.957 no . . .
C2 C3 H3B 108.962 no . . .
H3A C3 H3B 107.761 no . . .
C4 C5 H17 119.703 no . . .
C6 C5 H17 119.705 no . . .
C5 C6 H23 119.344 no . . .
C7 C6 H23 119.345 no . . .
C7 C8 H22 119.187 no . . .
C9 C8 H22 119.185 no . . .
C8 C9 H21 119.926 no . . .
C10 C9 H21 119.913 no . . .
C9 C10 H18 119.646 no . . .
C11 C10 H18 119.629 no . . .
C10 C11 H15 119.504 no . . .
C12 C11 H15 119.504 no . . .
C13 C14 H12 120.118 no . . .
C15 C14 H12 120.120 no . . .
C14 C15 H13 119.451 no . . .
C16 C15 H13 119.456 no . . .
C16 C17 H14 118.976 no . . .
C18 C17 H14 118.977 no . . .
C13 C18 H11 120.562 no . . .
C17 C18 H11 120.558 no . . .
C16 C19 H24A 109.475 no . . .
C16 C19 H24B 109.469 no . . .
C16 C19 H24C 109.476 no . . .
H24A C19 H24B 109.464 no . . .
H24A C19 H24C 109.477 no . . .
H24B C19 H24C 109.466 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
C3 S1 C4 C1 -10.70(19) no . . . .
C3 S1 C4 C5 169.17(14) no . . . .
C4 S1 C3 C2 -12.16(17) no . . . .
O1 S2 N1 C1 -64.60(15) no . . . .
O1 S2 N1 C2 153.51(12) no . . . .
O1 S2 C13 C14 -139.80(13) no . . . .
O1 S2 C13 C18 40.54(15) no . . . .
O2 S2 N1 C1 166.29(13) no . . . .
O2 S2 N1 C2 24.41(16) no . . . .
O2 S2 C13 C14 -9.11(15) no . . . .
O2 S2 C13 C18 171.23(11) no . . . .
N1 S2 C13 C14 105.24(13) no . . . .
N1 S2 C13 C18 -74.43(14) no . . . .
C13 S2 N1 C1 49.94(15) no . . . .
C13 S2 N1 C2 -91.95(13) no . . . .
S2 N1 C1 C4 -101.63(16) no . . . .
S2 N1 C1 C12 80.70(19) no . . . .
S2 N1 C2 C3 75.64(19) no . . . .
C1 N1 C2 C3 -67.1(3) no . . . .
C2 N1 C1 C4 41.6(3) no . . . .
C2 N1 C1 C12 -136.02(17) no . . . .
N1 C1 C4 S1 -2.8(3) no . . . .
N1 C1 C4 C5 177.34(14) no . . . .
N1 C1 C12 C7 -175.89(13) no . . . .
N1 C1 C12 C11 5.8(3) no . . . .
C4 C1 C12 C7 6.5(3) no . . . .
C4 C1 C12 C11 -171.81(15) no . . . .
C12 C1 C4 S1 174.86(14) no . . . .
C12 C1 C4 C5 -5.0(3) no . . . .
N1 C2 C3 S1 48.8(3) no . . . .
S1 C4 C5 C6 -179.83(14) no . . . .
C1 C4 C5 C6 0.0(3) no . . . .
C4 C5 C6 C7 3.4(4) no . . . .
C5 C6 C7 C8 176.91(19) no . . . .
C5 C6 C7 C12 -1.9(4) no . . . .
C6 C7 C8 C9 -177.7(3) no . . . .
C6 C7 C12 C1 -3.0(3) no . . . .
C6 C7 C12 C11 175.36(17) no . . . .
C8 C7 C12 C1 178.16(19) no . . . .
C8 C7 C12 C11 -3.5(3) no . . . .
C12 C7 C8 C9 1.1(4) no . . . .
C7 C8 C9 C10 2.3(5) no . . . .
C8 C9 C10 C11 -3.2(5) no . . . .
C9 C10 C11 C12 0.7(4) no . . . .
C10 C11 C12 C1 -179.1(2) no . . . .
C10 C11 C12 C7 2.6(3) no . . . .
S2 C13 C14 C15 179.53(13) no . . . .
S2 C13 C18 C17 179.46(11) no . . . .
C14 C13 C18 C17 -0.2(3) no . . . .
C18 C13 C14 C15 -0.8(3) no . . . .
C13 C14 C15 C16 0.4(4) no . . . .
C14 C15 C16 C17 1.1(4) no . . . .
C14 C15 C16 C19 -178.76(19) no . . . .
C15 C16 C17 C18 -2.2(3) no . . . .
C19 C16 C17 C18 177.7(2) no . . . .
C16 C17 C18 C13 1.7(3) 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 N1 3.108(3) no . .
S2 C3 3.368(4) no . .
S2 C4 3.556(3) no . .
S2 C11 3.572(3) no . .
S2 C12 3.403(3) no . .
O1 C1 3.084(3) no . .
O1 C11 2.952(4) no . .
O1 C12 3.213(4) no . .
O1 C18 3.011(4) no . .
O2 C2 2.808(3) no . .
O2 C3 3.420(4) no . .
O2 C14 2.931(4) no . .
N1 C11 2.925(4) no . .
N1 C18 3.435(4) no . .
C1 C3 3.077(4) no . .
C1 C6 2.799(3) no . .
C1 C13 3.142(3) no . .
C1 C18 3.205(4) no . .
C2 C4 2.886(4) no . .
C3 C13 3.570(4) no . .
C4 C7 2.823(4) no . .
C4 C13 3.457(4) no . .
C4 C18 3.356(3) no . .
C5 C12 2.811(4) no . .
C7 C10 2.785(5) no . .
C8 C11 2.767(4) no . .
C9 C12 2.811(5) no . .
C13 C16 2.789(4) no . .
C14 C17 2.753(3) no . .
C15 C18 2.769(4) no . .
O1 C19 3.483(5) no . 4_465
O2 C8 3.378(4) no . 2_655
O2 C18 3.315(4) no . 4_464
O2 C19 3.568(5) no . 1_455
N1 C19 3.593(5) no . 1_455
C8 O2 3.378(4) no . 2_645
C18 O2 3.315(4) no . 4_565
C19 O1 3.483(5) no . 4_564
C19 O2 3.568(5) no . 1_655
C19 N1 3.593(5) no . 1_655
S1 H16B 3.0308 no . .
S1 H17 2.7589 no . .
S2 H3A 3.1452 no . .
S2 H11 2.8444 no . .
S2 H12 2.8268 no . .
S2 H15 3.1485 no . .
S2 H16A 2.7843 no . .
S2 H16B 3.4949 no . .
O1 H11 2.7493 no . .
O1 H15 2.5428 no . .
O2 H3A 2.9837 no . .
O2 H12 2.5544 no . .
O2 H16A 2.4152 no . .
N1 H3A 2.7994 no . .
N1 H3B 3.3212 no . .
N1 H11 3.3511 no . .
N1 H15 2.6132 no . .
C1 H3A 3.5446 no . .
C1 H11 2.8867 no . .
C1 H15 2.6816 no . .
C1 H16A 3.2666 no . .
C1 H16B 2.6205 no . .
C1 H17 3.2593 no . .
C3 H12 3.4872 no . .
C4 H3A 3.3743 no . .
C4 H3B 3.5370 no . .
C4 H11 3.2329 no . .
C4 H16B 2.9915 no . .
C4 H23 3.2587 no . .
C6 H22 2.6689 no . .
C7 H11 3.5144 no . .
C7 H15 3.2728 no . .
C7 H17 3.2553 no . .
C7 H21 3.2513 no . .
C8 H18 3.1984 no . .
C8 H23 2.6667 no . .
C9 H15 3.2399 no . .
C10 H22 3.2048 no . .
C11 H21 3.2385 no . .
C12 H11 3.1069 no . .
C12 H18 3.2576 no . .
C12 H22 3.2902 no . .
C12 H23 3.2830 no . .
C13 H3A 3.1283 no . .
C13 H13 3.2325 no . .
C13 H14 3.2260 no . .
C14 H3A 2.9127 no . .
C14 H11 3.2458 no . .
C15 H14 3.2115 no . .
C15 H24A 3.2886 no . .
C15 H24B 2.7580 no . .
C15 H24C 2.7520 no . .
C16 H11 3.2545 no . .
C16 H12 3.2488 no . .
C17 H13 3.2148 no . .
C17 H24A 2.5586 no . .
C17 H24B 3.1214 no . .
C17 H24C 3.1283 no . .
C18 H12 3.2447 no . .
C19 H13 2.6575 no . .
C19 H14 2.6570 no . .
H3A H12 2.6187 no . .
H3A H16A 2.2726 no . .
H3A H16B 2.8116 no . .
H3B H16A 2.3766 no . .
H3B H16B 2.2709 no . .
H11 H14 2.3042 no . .
H12 H13 2.3124 no . .
H13 H24A 3.5663 no . .
H13 H24B 2.7123 no . .
H13 H24C 2.6920 no . .
H14 H24A 2.3459 no . .
H14 H24B 3.3053 no . .
H14 H24C 3.3007 no . .
H15 H18 2.2884 no . .
H17 H23 2.2798 no . .
H18 H21 2.3200 no . .
H21 H22 2.2524 no . .
H22 H23 2.5101 no . .
S1 H17 3.2906 no . 3_765
S1 H21 3.2340 no . 1_554
S2 H24A 3.5823 no . 1_455
O1 H13 2.8947 no . 4_465
O1 H16A 3.0695 no . 4_565
O1 H23 3.4334 no . 2_655
O1 H24A 3.4129 no . 1_455
O1 H24B 3.3362 no . 4_465
O1 H24C 2.8585 no . 4_465
O2 H11 2.9048 no . 4_464
O2 H14 3.5807 no . 4_464
O2 H22 2.6017 no . 2_655
O2 H23 3.2269 no . 2_655
O2 H24B 3.1270 no . 1_455
O2 H24C 3.3791 no . 1_455
N1 H24A 3.2002 no . 1_455
N1 H24C 3.2586 no . 1_455
C1 H16B 2.9076 no . 3_665
C2 H24C 3.0335 no . 1_455
C3 H18 3.5151 no . 1_554
C4 H16B 3.0245 no . 3_665
C5 H16B 3.1515 no . 3_665
C5 H24C 3.0437 no . 3_765
C6 H16B 3.1679 no . 3_665
C6 H24C 3.3875 no . 3_765
C7 H3B 3.5080 no . 3_665
C7 H16B 3.0030 no . 3_665
C8 H3B 3.4917 no . 3_665
C8 H11 3.4815 no . 3_766
C8 H14 3.5972 no . 3_766
C9 H3B 3.4619 no . 3_665
C9 H14 3.2888 no . 3_766
C9 H18 3.3314 no . 3_666
C10 H3B 3.3823 no . 3_665
C10 H13 3.2272 no . 4_465
C10 H18 3.2575 no . 3_666
C11 H3B 3.4074 no . 3_665
C11 H13 3.0818 no . 4_465
C11 H16B 3.5213 no . 3_665
C11 H24A 3.2667 no . 1_455
C12 H3B 3.5051 no . 3_665
C12 H16B 2.8318 no . 3_665
C13 H16A 3.5640 no . 4_565
C14 H3B 3.5940 no . 4_565
C14 H14 3.2600 no . 4_464
C15 H3A 3.5785 no . 4_565
C15 H15 3.3851 no . 4_564
C15 H17 3.4130 no . 3_765
C15 H18 3.2133 no . 4_564
C15 H24A 3.5954 no . 4_464
C16 H3A 3.3041 no . 4_565
C16 H12 3.4676 no . 4_565
C16 H17 2.9857 no . 3_765
C17 H3A 3.2084 no . 4_565
C17 H12 2.8084 no . 4_565
C17 H17 3.2758 no . 3_765
C17 H21 3.3456 no . 3_766
C18 H3A 3.3821 no . 4_565
C18 H12 3.4818 no . 4_565
C18 H16A 3.5530 no . 4_565
C18 H22 3.4089 no . 3_766
C19 H13 3.5965 no . 4_565
C19 H15 3.2847 no . 1_655
C19 H16A 3.1920 no . 1_655
C19 H17 3.2319 no . 3_765
H3A C15 3.5785 no . 4_464
H3A C16 3.3041 no . 4_464
H3A C17 3.2084 no . 4_464
H3A C18 3.3821 no . 4_464
H3A H14 3.5474 no . 4_464
H3B C7 3.5080 no . 3_665
H3B C8 3.4917 no . 3_665
H3B C9 3.4619 no . 3_665
H3B C10 3.3823 no . 3_665
H3B C11 3.4074 no . 3_665
H3B C12 3.5051 no . 3_665
H3B C14 3.5940 no . 4_464
H3B H18 2.7858 no . 1_554
H11 O2 2.9048 no . 4_565
H11 C8 3.4815 no . 3_766
H11 H12 3.5527 no . 4_565
H11 H16A 3.5625 no . 4_565
H11 H21 3.4359 no . 3_766
H11 H22 2.6726 no . 3_766
H12 C16 3.4676 no . 4_464
H12 C17 2.8084 no . 4_464
H12 C18 3.4818 no . 4_464
H12 H11 3.5527 no . 4_464
H12 H14 2.3645 no . 4_464
H12 H21 3.5495 no . 2_655
H12 H22 3.3132 no . 2_655
H12 H24A 3.2430 no . 4_464
H13 O1 2.8947 no . 4_564
H13 C10 3.2272 no . 4_564
H13 C11 3.0818 no . 4_564
H13 C19 3.5965 no . 4_464
H13 H15 2.5070 no . 4_564
H13 H18 2.8021 no . 4_564
H13 H24A 2.8996 no . 4_464
H13 H24B 3.4825 no . 4_464
H14 O2 3.5807 no . 4_565
H14 C8 3.5972 no . 3_766
H14 C9 3.2888 no . 3_766
H14 C14 3.2600 no . 4_565
H14 H3A 3.5474 no . 4_565
H14 H12 2.3645 no . 4_565
H14 H17 3.4802 no . 3_765
H14 H21 2.5374 no . 3_766
H14 H22 3.1497 no . 3_766
H15 C15 3.3851 no . 4_465
H15 C19 3.2847 no . 1_455
H15 H13 2.5070 no . 4_465
H15 H24A 2.3679 no . 1_455
H15 H24C 3.5703 no . 1_455
H16A O1 3.0695 no . 4_464
H16A C13 3.5640 no . 4_464
H16A C18 3.5530 no . 4_464
H16A C19 3.1920 no . 1_455
H16A H11 3.5625 no . 4_464
H16A H24A 3.3515 no . 1_455
H16A H24B 3.3682 no . 1_455
H16A H24C 2.4362 no . 1_455
H16B C1 2.9076 no . 3_665
H16B C4 3.0245 no . 3_665
H16B C5 3.1515 no . 3_665
H16B C6 3.1679 no . 3_665
H16B C7 3.0030 no . 3_665
H16B C11 3.5213 no . 3_665
H16B C12 2.8318 no . 3_665
H16B H16B 3.2232 no . 3_665
H16B H24C 3.0402 no . 1_455
H17 S1 3.2906 no . 3_765
H17 C15 3.4130 no . 3_765
H17 C16 2.9857 no . 3_765
H17 C17 3.2758 no . 3_765
H17 C19 3.2319 no . 3_765
H17 H14 3.4802 no . 3_765
H17 H24A 3.4304 no . 3_765
H17 H24C 2.7799 no . 3_765
H18 C3 3.5151 no . 1_556
H18 C9 3.3314 no . 3_666
H18 C10 3.2575 no . 3_666
H18 C15 3.2133 no . 4_465
H18 H3B 2.7858 no . 1_556
H18 H13 2.8021 no . 4_465
H18 H18 3.0288 no . 3_666
H18 H21 3.2010 no . 3_666
H21 S1 3.2340 no . 1_556
H21 C17 3.3456 no . 3_766
H21 H11 3.4359 no . 3_766
H21 H12 3.5495 no . 2_645
H21 H14 2.5374 no . 3_766
H21 H18 3.2010 no . 3_666
H22 O2 2.6017 no . 2_645
H22 C18 3.4089 no . 3_766
H22 H11 2.6726 no . 3_766
H22 H12 3.3132 no . 2_645
H22 H14 3.1497 no . 3_766
H23 O1 3.4334 no . 2_645
H23 O2 3.2269 no . 2_645
H23 H24B 3.2981 no . 2_745
H23 H24C 3.4170 no . 3_765
H24A S2 3.5823 no . 1_655
H24A O1 3.4129 no . 1_655
H24A N1 3.2002 no . 1_655
H24A C11 3.2667 no . 1_655
H24A C15 3.5954 no . 4_565
H24A H12 3.2430 no . 4_565
H24A H13 2.8996 no . 4_565
H24A H15 2.3679 no . 1_655
H24A H16A 3.3515 no . 1_655
H24A H17 3.4304 no . 3_765
H24B O1 3.3362 no . 4_564
H24B O2 3.1270 no . 1_655
H24B H13 3.4825 no . 4_565
H24B H16A 3.3682 no . 1_655
H24B H23 3.2981 no . 2_755
H24C O1 2.8585 no . 4_564
H24C O2 3.3791 no . 1_655
H24C N1 3.2586 no . 1_655
H24C C2 3.0335 no . 1_655
H24C C5 3.0437 no . 3_765
H24C C6 3.3875 no . 3_765
H24C H15 3.5703 no . 1_655
H24C H16A 2.4362 no . 1_655
H24C H16B 3.0402 no . 1_655
H24C H17 2.7799 no . 3_765
H24C H23 3.4170 no . 3_765

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
1-tosyl-2,3-dihydro-1H-naphtho[2,1-b][1,4]thiazine
