# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1979630'
loop_
_audit_author_name
_audit_author_address
'Yulia Nelyubina'
;AN Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H22 N2 O, C2 H6 O S'
_chemical_formula_sum            'C28 H28 N2 O2 S'
_chemical_formula_weight         456.58

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.276(14)
_cell_length_b                   14.392(12)
_cell_length_c                   11.161(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.34(4)
_cell_angle_gamma                90
_cell_volume                     2287(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3262
_cell_measurement_theta_min      3
_cell_measurement_theta_max      30

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.171
_shelx_estimated_absorpt_T_min   0.943
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6581
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'APEX2 (Bruker, 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX2 DUO CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25983
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.012
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5513
_reflns_number_gt                3346
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_structure_solution    'APEX2 (Bruker, 2005)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0995P)²+2.5890P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5513
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0801
_refine_ls_wR_factor_ref         0.2428
_refine_ls_wR_factor_gt          0.2078
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S1S S 0.23239(10) 0.75251(10) 0.62497(13) 0.0323(5) Uani 0.601(4) 1 d . . P A 1
S1S' S 0.2377(3) 0.6936(3) 0.6967(5) 0.0943(19) Uani 0.399(4) 1 d . . P A 2
O1 O 1.00225(18) 0.71598(19) 0.4504(2) 0.0425(7) Uani 1 1 d . . . . .
N2 N 0.59289(19) 0.6911(2) 0.4163(2) 0.0283(6) Uani 1 1 d . . . . .
N1 N 0.4811(2) 0.72625(19) 0.5420(3) 0.0298(6) Uani 1 1 d . . . . .
H1 H 0.4472 0.7067 0.5960 0.036 Uiso 1 1 d R U . . .
C14 C 0.8480(2) 0.6478(2) 0.4081(3) 0.0244(7) Uani 1 1 d . . . . .
C7 C 0.5563(2) 0.6757(2) 0.5165(3) 0.0256(7) Uani 1 1 d . . . . .
C9 C 0.6773(2) 0.6518(2) 0.3857(3) 0.0250(7) Uani 1 1 d . . . . .
C10 C 0.7630(2) 0.6775(2) 0.4457(3) 0.0257(7) Uani 1 1 d . . . . .
C16 C 0.7651(2) 0.5645(2) 0.2461(3) 0.0255(7) Uani 1 1 d . . . . .
O1S O 0.3240(2) 0.7421(3) 0.6950(3) 0.0642(10) Uani 1 1 d . . . . .
C1 C 0.5895(2) 0.6060(2) 0.6080(3) 0.0248(7) Uani 1 1 d . . . . .
C15 C 0.8516(2) 0.5845(2) 0.3114(3) 0.0246(7) Uani 1 1 d . . . . .
C17 C 0.6790(2) 0.5984(2) 0.2836(3) 0.0269(7) Uani 1 1 d . . . . .
C22 C 0.9361(2) 0.5372(2) 0.2786(3) 0.0254(7) Uani 1 1 d . . . . .
C2 C 0.6097(2) 0.5154(2) 0.5747(3) 0.0281(7) Uani 1 1 d . . . . .
H2 H 0.6021 0.4976 0.4926 0.034 Uiso 1 1 calc R U . . .
C6 C 0.6016(2) 0.6314(2) 0.7280(3) 0.0304(7) Uani 1 1 d . . . . .
H6 H 0.5865 0.6927 0.7515 0.036 Uiso 1 1 calc R U . . .
C13 C 0.9222(2) 0.7046(2) 0.4728(3) 0.0323(8) Uani 1 1 d . . . . .
C21 C 0.9329(3) 0.4847(2) 0.1714(3) 0.0337(8) Uani 1 1 d . . . . .
C11 C 0.7723(2) 0.7450(3) 0.5481(3) 0.0327(8) Uani 1 1 d . . . . .
H11A H 0.7449 0.7194 0.6199 0.039 Uiso 1 1 calc R U . . .
H11B H 0.7408 0.8046 0.5259 0.039 Uiso 1 1 calc R U . . .
C23 C 1.0199(2) 0.5334(2) 0.3523(3) 0.0342(8) Uani 1 1 d . . . . .
H23 H 1.0232 0.5642 0.4278 0.041 Uiso 1 1 calc R U . . .
C3 C 0.6407(2) 0.4517(2) 0.6607(3) 0.0346(8) Uani 1 1 d . . . . .
H3 H 0.6527 0.3894 0.6383 0.042 Uiso 1 1 calc R U . . .
C18 C 0.5890(3) 0.5753(3) 0.2115(3) 0.0381(9) Uani 1 1 d . . . . .
H18A H 0.5366 0.6070 0.2461 0.057 Uiso 1 1 calc R U . . .
H18B H 0.5786 0.5080 0.2131 0.057 Uiso 1 1 calc R U . . .
H18C H 0.5929 0.5957 0.1283 0.057 Uiso 1 1 calc R U . . .
C19 C 0.7651(3) 0.5108(3) 0.1369(3) 0.0384(9) Uani 1 1 d . . . . .
H19 H 0.7075 0.4995 0.0908 0.046 Uiso 1 1 calc R U . . .
C4 C 0.6544(2) 0.4786(3) 0.7806(3) 0.0390(9) Uani 1 1 d . . . . .
H4 H 0.6771 0.4349 0.8397 0.047 Uiso 1 1 calc R U . . .
C5 C 0.6353(3) 0.5682(3) 0.8135(3) 0.0381(9) Uani 1 1 d . . . . .
H5 H 0.6454 0.5866 0.8952 0.046 Uiso 1 1 calc R U . . .
C8 C 0.4429(3) 0.7983(2) 0.4629(3) 0.0362(8) Uani 1 1 d . . . . .
H8A H 0.3890 0.8271 0.4976 0.054 Uiso 1 1 calc R U . . .
H8B H 0.4228 0.7713 0.3845 0.054 Uiso 1 1 calc R U . . .
H8C H 0.4912 0.8455 0.4527 0.054 Uiso 1 1 calc R U . . .
C12 C 0.8776(3) 0.7581(3) 0.5707(3) 0.0384(9) Uani 1 1 d . . . . .
H12A H 0.8941 0.8248 0.5671 0.046 Uiso 1 1 calc R U . . .
H12B H 0.8997 0.7338 0.6509 0.046 Uiso 1 1 calc R U . . .
C24 C 1.0973(3) 0.4866(3) 0.3185(4) 0.0420(9) Uani 1 1 d . . . . .
H24 H 1.1530 0.4853 0.3707 0.050 Uiso 1 1 calc R U . . .
C25 C 1.0949(3) 0.4411(3) 0.2091(4) 0.0429(9) Uani 1 1 d . . . . .
H25 H 1.1497 0.4117 0.1839 0.052 Uiso 1 1 calc R U . . .
C26 C 1.0137(3) 0.4392(3) 0.1383(4) 0.0448(10) Uani 1 1 d . . . . .
H26 H 1.0114 0.4061 0.0645 0.054 Uiso 1 1 calc R U . . .
C20 C 0.8457(3) 0.4766(3) 0.0994(3) 0.0426(9) Uani 1 1 d . . . . .
H20 H 0.8447 0.4464 0.0237 0.051 Uiso 1 1 calc R U . . .
C1S C 0.1462(4) 0.7628(5) 0.7241(6) 0.0828(18) Uani 1 1 d . . . . .
H1SA H 0.1518 0.8232 0.7645 0.124 Uiso 0.601(4) 1 calc R U P A 1
H1SB H 0.1533 0.7131 0.7841 0.124 Uiso 0.601(4) 1 calc R U P A 1
H1SC H 0.0843 0.7579 0.6802 0.124 Uiso 0.601(4) 1 calc R U P A 1
H1SD H 0.1565 0.7895 0.8048 0.124 Uiso 0.399(4) 1 calc R U P A 2
H1SE H 0.0882 0.7261 0.7190 0.124 Uiso 0.399(4) 1 calc R U P A 2
H1SF H 0.1407 0.8129 0.6645 0.124 Uiso 0.399(4) 1 calc R U P A 2
C2S C 0.2059(4) 0.6398(4) 0.5758(5) 0.0733(16) Uani 1 1 d . . . . .
H2SD H 0.2480 0.5871 0.5660 0.110 Uiso 0.399(4) 1 calc R U P A 2
H2SE H 0.2086 0.6821 0.5074 0.110 Uiso 0.399(4) 1 calc R U P A 2
H2SF H 0.1415 0.6171 0.5797 0.110 Uiso 0.399(4) 1 calc R U P A 2
H2SA H 0.2543 0.6182 0.5246 0.110 Uiso 0.601(4) 1 calc R U P A 1
H2SB H 0.1446 0.6394 0.5299 0.110 Uiso 0.601(4) 1 calc R U P A 1
H2SC H 0.2039 0.5985 0.6454 0.110 Uiso 0.601(4) 1 calc R U P A 1


_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
S1S O1S 1.479(4) . ?
S1S C1S 1.723(6) . ?
S1S C2S 1.745(6) . ?
S1S' O1S 1.417(5) . ?
S1S' C2S 1.591(8) . ?
S1S' C1S 1.690(7) . ?
O1 C13 1.199(4) . ?
N2 C7 1.289(4) . ?
N2 C9 1.397(4) . ?
N1 C7 1.345(4) . ?
N1 C8 1.442(5) . ?
N1 H1 0.8484 . ?
C14 C10 1.382(5) . ?
C14 C15 1.416(4) . ?
C14 C13 1.482(5) . ?
C7 C1 1.484(5) . ?
C9 C17 1.376(5) . ?
C9 C10 1.399(5) . ?
C10 C11 1.498(5) . ?
C16 C17 1.415(5) . ?
C16 C15 1.415(5) . ?
C16 C19 1.443(5) . ?
C1 C6 1.386(5) . ?
C1 C2 1.392(5) . ?
C15 C22 1.456(4) . ?
C17 C18 1.501(5) . ?
C22 C23 1.400(5) . ?
C22 C21 1.413(5) . ?
C2 C3 1.376(5) . ?
C2 H2 0.9500 . ?
C6 C5 1.378(5) . ?
C6 H6 0.9500 . ?
C13 C12 1.515(5) . ?
C21 C26 1.400(5) . ?
C21 C20 1.435(6) . ?
C11 C12 1.518(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C23 C24 1.372(5) . ?
C23 H23 0.9500 . ?
C3 C4 1.393(6) . ?
C3 H3 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.346(5) . ?
C19 H19 0.9500 . ?
C4 C5 1.373(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C24 C25 1.383(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.354(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C20 H20 0.9500 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S H1SD 0.9800 . ?
C1S H1SE 0.9800 . ?
C1S H1SF 0.9800 . ?
C2S H2SD 0.9800 . ?
C2S H2SE 0.9800 . ?
C2S H2SF 0.9800 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?

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
O1S S1S C1S 108.4(3) . . ?
O1S S1S C2S 103.5(3) . . ?
C1S S1S C2S 97.7(3) . . ?
O1S S1S' C2S 114.9(4) . . ?
O1S S1S' C1S 113.4(4) . . ?
C2S S1S' C1S 105.4(4) . . ?
C7 N2 C9 123.8(3) . . ?
C7 N1 C8 122.0(3) . . ?
C7 N1 H1 118.5 . . ?
C8 N1 H1 117.8 . . ?
C10 C14 C15 120.9(3) . . ?
C10 C14 C13 107.0(3) . . ?
C15 C14 C13 131.3(3) . . ?
N2 C7 N1 118.3(3) . . ?
N2 C7 C1 125.7(3) . . ?
N1 C7 C1 116.0(3) . . ?
C17 C9 N2 119.9(3) . . ?
C17 C9 C10 118.4(3) . . ?
N2 C9 C10 121.0(3) . . ?
C14 C10 C9 121.9(3) . . ?
C14 C10 C11 113.8(3) . . ?
C9 C10 C11 124.1(3) . . ?
C17 C16 C15 121.4(3) . . ?
C17 C16 C19 119.3(3) . . ?
C15 C16 C19 119.2(3) . . ?
C6 C1 C2 119.5(3) . . ?
C6 C1 C7 119.8(3) . . ?
C2 C1 C7 120.7(3) . . ?
C16 C15 C14 116.3(3) . . ?
C16 C15 C22 118.9(3) . . ?
C14 C15 C22 124.8(3) . . ?
C9 C17 C16 120.5(3) . . ?
C9 C17 C18 120.0(3) . . ?
C16 C17 C18 119.5(3) . . ?
C23 C22 C21 116.6(3) . . ?
C23 C22 C15 123.9(3) . . ?
C21 C22 C15 119.2(3) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
O1 C13 C14 129.1(3) . . ?
O1 C13 C12 122.6(3) . . ?
C14 C13 C12 108.0(3) . . ?
C26 C21 C22 119.9(4) . . ?
C26 C21 C20 120.8(3) . . ?
C22 C21 C20 119.3(3) . . ?
C10 C11 C12 103.7(3) . . ?
C10 C11 H11A 111.0 . . ?
C12 C11 H11A 111.0 . . ?
C10 C11 H11B 111.0 . . ?
C12 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
C24 C23 C22 121.8(4) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C16 120.9(4) . . ?
C20 C19 H19 119.6 . . ?
C16 C19 H19 119.6 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C12 C11 106.4(3) . . ?
C13 C12 H12A 110.5 . . ?
C11 C12 H12A 110.5 . . ?
C13 C12 H12B 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.6 . . ?
C23 C24 C25 120.6(4) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 119.2(4) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C21 121.5(4) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
C19 C20 C21 121.5(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
S1S C1S H1SA 109.5 . . ?
S1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
S1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
S1S' C1S H1SD 109.5 . . ?
S1S' C1S H1SE 109.5 . . ?
H1SD C1S H1SE 109.5 . . ?
S1S' C1S H1SF 109.5 . . ?
H1SD C1S H1SF 109.5 . . ?
H1SE C1S H1SF 109.5 . . ?
S1S' C2S H2SD 109.5 . . ?
S1S' C2S H2SE 109.5 . . ?
H2SD C2S H2SE 109.5 . . ?
S1S' C2S H2SF 109.5 . . ?
H2SD C2S H2SF 109.5 . . ?
H2SE C2S H2SF 109.5 . . ?
S1S C2S H2SA 109.5 . . ?
S1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
S1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?

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
C9 N2 C7 N1 171.9(3) . . . . ?
C9 N2 C7 C1 -8.4(5) . . . . ?
C8 N1 C7 N2 -2.2(5) . . . . ?
C8 N1 C7 C1 178.2(3) . . . . ?
C7 N2 C9 C17 121.7(4) . . . . ?
C7 N2 C9 C10 -68.6(4) . . . . ?
C15 C14 C10 C9 -4.3(5) . . . . ?
C13 C14 C10 C9 167.1(3) . . . . ?
C15 C14 C10 C11 -179.4(3) . . . . ?
C13 C14 C10 C11 -8.0(4) . . . . ?
C17 C9 C10 C14 -2.7(5) . . . . ?
N2 C9 C10 C14 -172.4(3) . . . . ?
C17 C9 C10 C11 171.9(3) . . . . ?
N2 C9 C10 C11 2.2(5) . . . . ?
N2 C7 C1 C6 132.3(4) . . . . ?
N1 C7 C1 C6 -48.0(4) . . . . ?
N2 C7 C1 C2 -47.0(5) . . . . ?
N1 C7 C1 C2 132.6(3) . . . . ?
C17 C16 C15 C14 -6.4(4) . . . . ?
C19 C16 C15 C14 171.6(3) . . . . ?
C17 C16 C15 C22 171.3(3) . . . . ?
C19 C16 C15 C22 -10.6(4) . . . . ?
C10 C14 C15 C16 8.6(4) . . . . ?
C13 C14 C15 C16 -160.5(3) . . . . ?
C10 C14 C15 C22 -169.0(3) . . . . ?
C13 C14 C15 C22 21.9(5) . . . . ?
N2 C9 C17 C16 174.7(3) . . . . ?
C10 C9 C17 C16 4.9(5) . . . . ?
N2 C9 C17 C18 -5.5(5) . . . . ?
C10 C9 C17 C18 -175.4(3) . . . . ?
C15 C16 C17 C9 -0.2(5) . . . . ?
C19 C16 C17 C9 -178.3(3) . . . . ?
C15 C16 C17 C18 -180.0(3) . . . . ?
C19 C16 C17 C18 2.0(5) . . . . ?
C16 C15 C22 C23 -163.9(3) . . . . ?
C14 C15 C22 C23 13.7(5) . . . . ?
C16 C15 C22 C21 10.3(4) . . . . ?
C14 C15 C22 C21 -172.2(3) . . . . ?
C6 C1 C2 C3 0.5(5) . . . . ?
C7 C1 C2 C3 179.8(3) . . . . ?
C2 C1 C6 C5 1.5(5) . . . . ?
C7 C1 C6 C5 -177.9(3) . . . . ?
C10 C14 C13 O1 -162.8(4) . . . . ?
C15 C14 C13 O1 7.4(6) . . . . ?
C10 C14 C13 C12 11.0(4) . . . . ?
C15 C14 C13 C12 -178.8(3) . . . . ?
C23 C22 C21 C26 -5.7(5) . . . . ?
C15 C22 C21 C26 179.7(3) . . . . ?
C23 C22 C21 C20 172.5(3) . . . . ?
C15 C22 C21 C20 -2.1(5) . . . . ?
C14 C10 C11 C12 1.7(4) . . . . ?
C9 C10 C11 C12 -173.3(3) . . . . ?
C21 C22 C23 C24 4.5(5) . . . . ?
C15 C22 C23 C24 178.8(3) . . . . ?
C1 C2 C3 C4 -1.9(5) . . . . ?
C17 C16 C19 C20 -179.2(3) . . . . ?
C15 C16 C19 C20 2.7(5) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C1 C6 C5 C4 -2.0(5) . . . . ?
O1 C13 C12 C11 164.4(3) . . . . ?
C14 C13 C12 C11 -9.9(4) . . . . ?
C10 C11 C12 C13 5.1(4) . . . . ?
C22 C23 C24 C25 0.1(6) . . . . ?
C23 C24 C25 C26 -3.5(6) . . . . ?
C24 C25 C26 C21 2.2(6) . . . . ?
C22 C21 C26 C25 2.5(6) . . . . ?
C20 C21 C26 C25 -175.6(4) . . . . ?
C16 C19 C20 C21 5.7(6) . . . . ?
C26 C21 C20 C19 172.2(4) . . . . ?
C22 C21 C20 C19 -6.0(6) . . . . ?

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
N1 H1 O1S 0.85 2.21 2.928(5) 142.8 .

_refine_diff_density_max         0.879
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.074

_shelxl_version_number           2014/6

